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#$Date: 2025-08-20 21:19:29 +0200 (Wed 20 de Aug de 2025) $
#$Revision: 301836 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/20/4302092.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4302092
loop_
_publ_author_name
'Gerardo González-García'
'Eleuterio Álvarez'
'Ángel Marcos-Fernández'
'J. Alfredo Gutiérrez'
_publ_contact_author_address
;
 Dr. J. Alfredo Gutiérrez
 Departamento de Química, Universidad de Guanajuato. Noria Alta s/n.
 Guanajuato, Gto. 36050, México.
;
_publ_contact_author_email       jagutier@quijote.ugto.mx
_publ_contact_author_fax         'Ext. 8108'
_publ_contact_author_name        'Dr. J. Alfredo Gutiérrez'
_publ_contact_author_phone
'01 (473) 7320006, 7322034, 7324250 Ext 8101 y 8103'
_publ_section_title
;
Hexacoordinated Oligosilanes from a Hexacoordinated Silicon(IV) Complex
Containing an O,N,N,O Salen-type and Thiocyanato-N Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4231
_journal_page_last               4238
_journal_paper_doi               10.1021/ic8024364
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C32 H29 N3 O4 S Si'
_chemical_formula_sum            'C32 H29 N3 O4 S Si'
_chemical_formula_weight         579.73
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.194(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.8810(4)
_cell_length_b                   17.1466(7)
_cell_length_c                   17.3434(8)
_cell_measurement_reflns_used    9910
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.53
_cell_measurement_theta_min      2.38
_cell_volume                     2933.9(2)
_computing_cell_refinement       'Bruker (2006). APEX 2. Version 2.1.'
_computing_data_collection       'Bruker (2006). APEX 2. Version 2.1.'
_computing_data_reduction        'Bruker (2006). APEX 2. Version 2.1.'
_computing_molecular_graphics    'XP, SHELXTL v. 6.14 (Bruker, 2003)'
_computing_publication_material  'XCIF, SHELXTL v. 6.14 (Bruker, 2003)'
_computing_structure_refinement  'XL, SHELXTL v. 6.14 (Bruker, 2003)'
_computing_structure_solution    'Bruker (2006). APEX 2. Version 2.1.'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
;
 Bruker-Nonius X8kappa APEX II CCD area detector'
;
_diffrn_measurement_method       'phi and omega scans with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0215
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            40915
_diffrn_reflns_theta_full        30.58
_diffrn_reflns_theta_max         30.58
_diffrn_reflns_theta_min         2.38
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.193
_exptl_absorpt_correction_T_max  0.9515
_exptl_absorpt_correction_T_min  0.9096
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS, Bruker (2006). APEX 2. Version 2.1. Bruker Analytical
 X-ray Solutions, Madison, Wisconsin, USA.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.290
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.041
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         7704
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0279
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0358P)²+1.1994P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0681
_refine_ls_wR_factor_ref         0.0694
_reflns_number_gt                7385
_reflns_number_total             7704
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8024364_si_002_1.cif
_cod_data_source_block           7
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               4302092
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.20447(4) 1.13895(2) 0.44123(3) 0.03589(10) Uani 1 1 d . . .
Si1 Si 0.15932(3) 0.938843(18) 0.625085(19) 0.01302(6) Uani 1 1 d . . .
O1 O 0.09576(9) 0.87970(5) 0.55112(5) 0.01625(17) Uani 1 1 d . . .
O2 O 0.32134(9) 0.90482(5) 0.61010(5) 0.01762(17) Uani 1 1 d . . .
O3 O -0.11802(10) 0.81048(6) 0.31004(6) 0.0244(2) Uani 1 1 d . . .
O4 O 0.76688(10) 0.81458(7) 0.66988(8) 0.0382(3) Uani 1 1 d . . .
N1 N -0.00835(10) 0.99548(6) 0.62794(6) 0.01403(18) Uani 1 1 d . . .
N2 N 0.22505(10) 1.01701(6) 0.69938(6) 0.01583(19) Uani 1 1 d . . .
N3 N 0.19872(10) 1.01927(6) 0.54911(6) 0.01653(19) Uani 1 1 d . . .
C1 C -0.09697(11) 1.00437(6) 0.57017(7) 0.0136(2) Uani 1 1 d . . .
C2 C -0.09275(12) 0.95680(7) 0.50139(7) 0.0140(2) Uani 1 1 d . . .
C3 C 0.00124(11) 0.89508(7) 0.49621(7) 0.0137(2) Uani 1 1 d . . .
C4 C -0.00473(12) 0.84500(7) 0.43238(7) 0.0158(2) Uani 1 1 d . . .
H4 H 0.0581 0.8033 0.4297 0.019 Uiso 1 1 calc R . .
C5 C -0.10251(13) 0.85647(7) 0.37324(7) 0.0182(2) Uani 1 1 d . . .
C6 C -0.19255(13) 0.91963(8) 0.37536(8) 0.0227(3) Uani 1 1 d . . .
H6 H -0.2567 0.9287 0.3335 0.027 Uiso 1 1 calc R . .
C7 C -0.18740(13) 0.96815(8) 0.43810(8) 0.0200(2) Uani 1 1 d . . .
H7 H -0.2490 1.0106 0.4392 0.024 Uiso 1 1 calc R . .
C8 C -0.03790(16) 0.74123(8) 0.30905(9) 0.0271(3) Uani 1 1 d . . .
H8A H 0.0583 0.7553 0.3096 0.041 Uiso 1 1 calc R . .
H8B H -0.0626 0.7113 0.2622 0.041 Uiso 1 1 calc R . .
H8C H -0.0544 0.7096 0.3546 0.041 Uiso 1 1 calc R . .
C9 C -0.20155(12) 1.06709(7) 0.57106(7) 0.0145(2) Uani 1 1 d . . .
C10 C -0.15864(13) 1.14426(7) 0.56424(8) 0.0211(3) Uani 1 1 d . . .
H10 H -0.0649 1.1557 0.5617 0.025 Uiso 1 1 calc R . .
C11 C -0.25299(15) 1.20428(8) 0.56118(10) 0.0270(3) Uani 1 1 d . . .
H11 H -0.2239 1.2569 0.5574 0.032 Uiso 1 1 calc R . .
C12 C -0.39000(14) 1.18719(8) 0.56362(9) 0.0254(3) Uani 1 1 d . . .
H12 H -0.4547 1.2282 0.5608 0.030 Uiso 1 1 calc R . .
C13 C -0.43292(13) 1.11068(8) 0.57013(8) 0.0221(3) Uani 1 1 d . . .
H13 H -0.5268 1.0993 0.5717 0.027 Uiso 1 1 calc R . .
C14 C -0.33842(12) 1.05042(7) 0.57440(8) 0.0182(2) Uani 1 1 d . . .
H14 H -0.3676 0.9980 0.5796 0.022 Uiso 1 1 calc R . .
C15 C -0.01478(12) 1.03919(8) 0.70051(7) 0.0181(2) Uani 1 1 d . . .
H15A H -0.0342 1.0036 0.7435 0.022 Uiso 1 1 calc R . .
H15B H -0.0868 1.0793 0.6959 0.022 Uiso 1 1 calc R . .
C16 C 0.12343(13) 1.07724(7) 0.71491(8) 0.0194(2) Uani 1 1 d . . .
H16A H 0.1328 1.1224 0.6801 0.023 Uiso 1 1 calc R . .
H16B H 0.1353 1.0955 0.7690 0.023 Uiso 1 1 calc R . .
C17 C 0.34306(12) 1.01678(7) 0.73645(7) 0.0158(2) Uani 1 1 d . . .
C18 C 0.44534(12) 0.95926(7) 0.72021(7) 0.0170(2) Uani 1 1 d . . .
C19 C 0.43181(11) 0.90884(7) 0.65614(7) 0.0153(2) Uani 1 1 d . . .
C20 C 0.54022(12) 0.86091(7) 0.63701(8) 0.0186(2) Uani 1 1 d . . .
H20 H 0.5323 0.8291 0.5921 0.022 Uiso 1 1 calc R . .
C21 C 0.65906(13) 0.86008(8) 0.68381(10) 0.0255(3) Uani 1 1 d . . .
C22 C 0.67104(14) 0.90627(9) 0.75011(10) 0.0306(3) Uani 1 1 d . . .
H22 H 0.7508 0.9039 0.7832 0.037 Uiso 1 1 calc R . .
C23 C 0.56716(13) 0.95502(8) 0.76716(9) 0.0249(3) Uani 1 1 d . . .
H23 H 0.5770 0.9870 0.8119 0.030 Uiso 1 1 calc R . .
C24 C 0.75987(15) 0.76904(10) 0.60100(12) 0.0385(4) Uani 1 1 d . . .
H24A H 0.6804 0.7348 0.6007 0.058 Uiso 1 1 calc R . .
H24B H 0.8421 0.7373 0.5989 0.058 Uiso 1 1 calc R . .
H24C H 0.7523 0.8037 0.5560 0.058 Uiso 1 1 calc R . .
C25 C 0.37859(13) 1.07821(7) 0.79526(7) 0.0175(2) Uani 1 1 d . . .
C26 C 0.44843(15) 1.14449(8) 0.77425(8) 0.0253(3) Uani 1 1 d . . .
H26 H 0.4737 1.1506 0.7226 0.030 Uiso 1 1 calc R . .
C27 C 0.48138(17) 1.20188(9) 0.82857(9) 0.0304(3) Uani 1 1 d . . .
H27 H 0.5287 1.2473 0.8141 0.036 Uiso 1 1 calc R . .
C28 C 0.44516(16) 1.19258(9) 0.90380(9) 0.0297(3) Uani 1 1 d . . .
H28 H 0.4673 1.2319 0.9410 0.036 Uiso 1 1 calc R . .
C29 C 0.37658(17) 1.12604(10) 0.92535(9) 0.0336(4) Uani 1 1 d . . .
H29 H 0.3525 1.1197 0.9773 0.040 Uiso 1 1 calc R . .
C30 C 0.34339(16) 1.06909(9) 0.87107(8) 0.0284(3) Uani 1 1 d . . .
H30 H 0.2964 1.0236 0.8857 0.034 Uiso 1 1 calc R . .
C31 C 0.11980(13) 0.86677(7) 0.70407(7) 0.0180(2) Uani 1 1 d . . .
H31A H 0.0220 0.8664 0.7108 0.027 Uiso 1 1 calc R . .
H31B H 0.1679 0.8823 0.7526 0.027 Uiso 1 1 calc R . .
H31C H 0.1491 0.8145 0.6895 0.027 Uiso 1 1 calc R . .
C32 C 0.20061(13) 1.06923(7) 0.50406(8) 0.0181(2) Uani 1 1 d . . .
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 O2 89.53(4) . . ?
O1 Si1 C31 94.17(5) . . ?
O2 Si1 C31 96.75(5) . . ?
O1 Si1 N1 92.15(4) . . ?
O2 Si1 N1 167.37(5) . . ?
C31 Si1 N1 95.61(5) . . ?
O1 Si1 N2 172.43(5) . . ?
O2 Si1 N2 93.09(4) . . ?
C31 Si1 N2 92.58(5) . . ?
N1 Si1 N2 83.77(4) . . ?
O1 Si1 N3 89.51(5) . . ?
O2 Si1 N3 85.21(5) . . ?
C31 Si1 N3 175.84(5) . . ?
N1 Si1 N3 82.29(4) . . ?
N2 Si1 N3 83.63(5) . . ?
C3 O1 Si1 129.13(8) . . ?
C19 O2 Si1 129.13(8) . . ?
C5 O3 C8 117.19(10) . . ?
C21 O4 C24 117.61(12) . . ?
C1 N1 C15 122.68(10) . . ?
C1 N1 Si1 125.62(8) . . ?
C15 N1 Si1 110.98(8) . . ?
C17 N2 C16 120.83(10) . . ?
C17 N2 Si1 125.65(8) . . ?
C16 N2 Si1 113.42(8) . . ?
C32 N3 Si1 169.34(10) . . ?
N1 C1 C2 121.26(10) . . ?
N1 C1 C9 120.85(10) . . ?
C2 C1 C9 117.80(10) . . ?
C3 C2 C7 117.48(10) . . ?
C3 C2 C1 121.55(10) . . ?
C7 C2 C1 120.90(10) . . ?
O1 C3 C4 116.37(10) . . ?
O1 C3 C2 122.90(10) . . ?
C4 C3 C2 120.70(11) . . ?
C5 C4 C3 119.75(11) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
O3 C5 C4 124.14(11) . . ?
O3 C5 C6 115.34(11) . . ?
C4 C5 C6 120.52(11) . . ?
C7 C6 C5 119.63(12) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C6 C7 C2 121.80(11) . . ?
C6 C7 H7 119.1 . . ?
C2 C7 H7 119.1 . . ?
O3 C8 H8A 109.5 . . ?
O3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C14 C9 C10 120.01(11) . . ?
C14 C9 C1 121.98(11) . . ?
C10 C9 C1 117.93(11) . . ?
C11 C10 C9 119.97(12) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 119.78(12) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C13 C12 C11 120.39(12) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C14 119.99(12) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C9 C14 C13 119.86(12) . . ?
C9 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
N1 C15 C16 106.15(10) . . ?
N1 C15 H15A 110.5 . . ?
C16 C15 H15A 110.5 . . ?
N1 C15 H15B 110.5 . . ?
C16 C15 H15B 110.5 . . ?
H15A C15 H15B 108.7 . . ?
N2 C16 C15 106.48(10) . . ?
N2 C16 H16A 110.4 . . ?
C15 C16 H16A 110.4 . . ?
N2 C16 H16B 110.4 . . ?
C15 C16 H16B 110.4 . . ?
H16A C16 H16B 108.6 . . ?
N2 C17 C18 121.42(11) . . ?
N2 C17 C25 120.38(11) . . ?
C18 C17 C25 118.16(11) . . ?
C19 C18 C23 117.52(12) . . ?
C19 C18 C17 122.27(11) . . ?
C23 C18 C17 120.13(12) . . ?
O2 C19 C20 116.31(11) . . ?
O2 C19 C18 123.30(11) . . ?
C20 C19 C18 120.36(11) . . ?
C21 C20 C19 119.92(13) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
O4 C21 C20 123.34(14) . . ?
O4 C21 C22 116.28(13) . . ?
C20 C21 C22 120.36(13) . . ?
C23 C22 C21 119.62(13) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C22 C23 C18 122.03(14) . . ?
C22 C23 H23 119.0 . . ?
C18 C23 H23 119.0 . . ?
O4 C24 H24A 109.5 . . ?
O4 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O4 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C30 C25 C26 119.69(12) . . ?
C30 C25 C17 120.36(11) . . ?
C26 C25 C17 119.94(11) . . ?
C27 C26 C25 120.21(13) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C28 C27 C26 119.73(13) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C27 C28 C29 120.33(13) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C30 C29 C28 119.84(13) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C29 C30 C25 120.20(13) . . ?
C29 C30 H30 119.9 . . ?
C25 C30 H30 119.9 . . ?
Si1 C31 H31A 109.5 . . ?
Si1 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si1 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N3 C32 S1 179.57(13) . . ?
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
S1 C32 1.6195(14) . ?
Si1 O1 1.7258(9) . ?
Si1 O2 1.7371(9) . ?
Si1 C31 1.9016(13) . ?
Si1 N1 1.9233(10) . ?
Si1 N2 1.9455(11) . ?
Si1 N3 1.9613(11) . ?
O1 C3 1.3228(14) . ?
O2 C19 1.3178(15) . ?
O3 C5 1.3520(15) . ?
O3 C8 1.4278(17) . ?
O4 C21 1.3531(17) . ?
O4 C24 1.426(2) . ?
N1 C1 1.3024(15) . ?
N1 C15 1.4692(15) . ?
N2 C17 1.2998(16) . ?
N2 C16 1.4757(15) . ?
N3 C32 1.1603(17) . ?
C1 C2 1.4476(16) . ?
C1 C9 1.4920(15) . ?
C2 C3 1.4141(15) . ?
C2 C7 1.4153(16) . ?
C3 C4 1.3996(16) . ?
C4 C5 1.3834(17) . ?
C4 H4 0.9500 . ?
C5 C6 1.4034(18) . ?
C6 C7 1.3684(18) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C14 1.3867(17) . ?
C9 C10 1.3966(17) . ?
C10 C11 1.3876(18) . ?
C10 H10 0.9500 . ?
C11 C12 1.388(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.3853(19) . ?
C12 H12 0.9500 . ?
C13 C14 1.3918(18) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.5215(18) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.4508(17) . ?
C17 C25 1.4943(17) . ?
C18 C19 1.4085(18) . ?
C18 C23 1.4171(17) . ?
C19 C20 1.4044(17) . ?
C20 C21 1.3898(19) . ?
C20 H20 0.9500 . ?
C21 C22 1.396(2) . ?
C22 C23 1.369(2) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C30 1.3874(19) . ?
C25 C26 1.3887(17) . ?
C26 C27 1.388(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.381(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.389(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.383(2) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
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
O2 Si1 O1 C3 -138.86(11) . . . . ?
C31 Si1 O1 C3 124.41(11) . . . . ?
N1 Si1 O1 C3 28.62(11) . . . . ?
N3 Si1 O1 C3 -53.65(11) . . . . ?
O1 Si1 O2 C19 -162.82(11) . . . . ?
C31 Si1 O2 C19 -68.67(11) . . . . ?
N1 Si1 O2 C19 99.4(2) . . . . ?
N2 Si1 O2 C19 24.30(11) . . . . ?
N3 Si1 O2 C19 107.64(11) . . . . ?
O1 Si1 N1 C1 -26.64(10) . . . . ?
O2 Si1 N1 C1 70.8(2) . . . . ?
C31 Si1 N1 C1 -121.04(10) . . . . ?
N2 Si1 N1 C1 146.97(10) . . . . ?
N3 Si1 N1 C1 62.58(10) . . . . ?
O1 Si1 N1 C15 162.88(8) . . . . ?
O2 Si1 N1 C15 -99.7(2) . . . . ?
C31 Si1 N1 C15 68.47(9) . . . . ?
N2 Si1 N1 C15 -23.52(8) . . . . ?
N3 Si1 N1 C15 -107.90(9) . . . . ?
O2 Si1 N2 C17 -18.99(11) . . . . ?
C31 Si1 N2 C17 77.91(11) . . . . ?
N1 Si1 N2 C17 173.28(11) . . . . ?
N3 Si1 N2 C17 -103.82(11) . . . . ?
O2 Si1 N2 C16 164.55(9) . . . . ?
C31 Si1 N2 C16 -98.55(9) . . . . ?
N1 Si1 N2 C16 -3.18(9) . . . . ?
N3 Si1 N2 C16 79.72(9) . . . . ?
O1 Si1 N3 C32 77.7(6) . . . . ?
O2 Si1 N3 C32 167.2(6) . . . . ?
N1 Si1 N3 C32 -14.6(6) . . . . ?
N2 Si1 N3 C32 -99.1(6) . . . . ?
C15 N1 C1 C2 -175.97(11) . . . . ?
Si1 N1 C1 C2 14.59(16) . . . . ?
C15 N1 C1 C9 7.48(17) . . . . ?
Si1 N1 C1 C9 -161.95(9) . . . . ?
N1 C1 C2 C3 4.66(18) . . . . ?
C9 C1 C2 C3 -178.69(11) . . . . ?
N1 C1 C2 C7 -178.43(12) . . . . ?
C9 C1 C2 C7 -1.78(17) . . . . ?
Si1 O1 C3 C4 163.28(9) . . . . ?
Si1 O1 C3 C2 -18.72(17) . . . . ?
C7 C2 C3 O1 178.84(11) . . . . ?
C1 C2 C3 O1 -4.14(18) . . . . ?
C7 C2 C3 C4 -3.25(17) . . . . ?
C1 C2 C3 C4 173.77(11) . . . . ?
O1 C3 C4 C5 178.82(11) . . . . ?
C2 C3 C4 C5 0.78(18) . . . . ?
C8 O3 C5 C4 7.18(19) . . . . ?
C8 O3 C5 C6 -173.87(13) . . . . ?
C3 C4 C5 O3 -178.72(12) . . . . ?
C3 C4 C5 C6 2.38(19) . . . . ?
O3 C5 C6 C7 178.05(13) . . . . ?
C4 C5 C6 C7 -3.0(2) . . . . ?
C5 C6 C7 C2 0.3(2) . . . . ?
C3 C2 C7 C6 2.70(19) . . . . ?
C1 C2 C7 C6 -174.34(13) . . . . ?
N1 C1 C9 C14 -113.27(14) . . . . ?
C2 C1 C9 C14 70.06(16) . . . . ?
N1 C1 C9 C10 70.10(16) . . . . ?
C2 C1 C9 C10 -106.56(14) . . . . ?
C14 C9 C10 C11 0.3(2) . . . . ?
C1 C9 C10 C11 177.01(13) . . . . ?
C9 C10 C11 C12 -1.1(2) . . . . ?
C10 C11 C12 C13 0.9(2) . . . . ?
C11 C12 C13 C14 0.1(2) . . . . ?
C10 C9 C14 C13 0.7(2) . . . . ?
C1 C9 C14 C13 -175.90(12) . . . . ?
C12 C13 C14 C9 -0.9(2) . . . . ?
C1 N1 C15 C16 -126.84(12) . . . . ?
Si1 N1 C15 C16 43.97(11) . . . . ?
C17 N2 C16 C15 -149.14(11) . . . . ?
Si1 N2 C16 C15 27.51(12) . . . . ?
N1 C15 C16 N2 -44.70(13) . . . . ?
C16 N2 C17 C18 -178.22(11) . . . . ?
Si1 N2 C17 C18 5.56(16) . . . . ?
C16 N2 C17 C25 -0.55(17) . . . . ?
Si1 N2 C17 C25 -176.77(8) . . . . ?
N2 C17 C18 C19 10.29(18) . . . . ?
C25 C17 C18 C19 -167.43(11) . . . . ?
N2 C17 C18 C23 -173.03(12) . . . . ?
C25 C17 C18 C23 9.25(17) . . . . ?
Si1 O2 C19 C20 165.63(9) . . . . ?
Si1 O2 C19 C18 -16.09(17) . . . . ?
C23 C18 C19 O2 176.99(12) . . . . ?
C17 C18 C19 O2 -6.25(18) . . . . ?
C23 C18 C19 C20 -4.79(17) . . . . ?
C17 C18 C19 C20 171.97(11) . . . . ?
O2 C19 C20 C21 -178.23(11) . . . . ?
C18 C19 C20 C21 3.43(18) . . . . ?
C24 O4 C21 C20 3.9(2) . . . . ?
C24 O4 C21 C22 -177.58(14) . . . . ?
C19 C20 C21 O4 178.88(12) . . . . ?
C19 C20 C21 C22 0.4(2) . . . . ?
O4 C21 C22 C23 178.68(13) . . . . ?
C20 C21 C22 C23 -2.8(2) . . . . ?
C21 C22 C23 C18 1.3(2) . . . . ?
C19 C18 C23 C22 2.5(2) . . . . ?
C17 C18 C23 C22 -174.35(13) . . . . ?
N2 C17 C25 C30 86.01(16) . . . . ?
C18 C17 C25 C30 -96.25(15) . . . . ?
N2 C17 C25 C26 -94.65(16) . . . . ?
C18 C17 C25 C26 83.09(16) . . . . ?
C30 C25 C26 C27 -0.8(2) . . . . ?
C17 C25 C26 C27 179.81(14) . . . . ?
C25 C26 C27 C28 0.4(3) . . . . ?
C26 C27 C28 C29 0.3(3) . . . . ?
C27 C28 C29 C30 -0.5(3) . . . . ?
C28 C29 C30 C25 0.1(3) . . . . ?
C26 C25 C30 C29 0.6(2) . . . . ?
C17 C25 C30 C29 179.93(15) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139126693
