#------------------------------------------------------------------------------
#$Date: 2025-08-19 00:06:14 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301780 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/17/1551744.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_1551744
loop_
_publ_author_name
'KIKUCHI, Tohru'
_publ_section_title
;
 Synthesis and Crystal Structure of Trisiloxane-containing Alicyclic
 Tetracarboxylic Dianhydride
;
_journal_name_full               'X-ray Structure Analysis Online'
_journal_page_first              57
_journal_paper_doi               10.2116/xraystruct.27.57
_journal_volume                  27
_journal_year                    2011
_chemical_formula_moiety         'C24 H36 O8 Si3 '
_chemical_formula_sum            'C24 H36 O8 Si3'
_chemical_formula_weight         536.80
_chemical_melting_point          393.5(10)
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                101.72(3)
_cell_angle_beta                 105.19(3)
_cell_angle_gamma                64.82(2)
_cell_formula_units_Z            2
_cell_length_a                   14.033(4)
_cell_length_b                   15.602(5)
_cell_length_c                   7.603(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    299.1
_cell_measurement_theta_max      29.0
_cell_measurement_theta_min      25.1
_cell_volume                     1445.8(10)
_computing_cell_refinement       WinAFC
_computing_data_collection       WinAFC
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 3.5.1'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      299.1
_diffrn_measured_fraction_theta_full 0.9945
_diffrn_measured_fraction_theta_max 0.9945
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.016
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            11348
_diffrn_reflns_theta_full        68.11
_diffrn_reflns_theta_max         68.11
_diffrn_standards_decay_%        -6.59
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.873
_exptl_absorpt_correction_T_max  0.688
_exptl_absorpt_correction_T_min  0.580
_exptl_absorpt_correction_type   psi-scans
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             572.00
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.23
_refine_diff_density_min         -0.21
_refine_ls_extinction_coef       10.7(9)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   3.849
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     353
_refine_ls_number_reflns         3460
_refine_ls_R_factor_gt           0.0530
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/σ²(Fo)'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.0300
_reflns_number_gt                3460
_reflns_number_total             5241
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            27_57_1.cif
_cod_data_source_block           '_endo-NB-TrisSXDA_(111275)'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '392.5 - 394.5' was changed to
'393.5(10)' - the average value was taken and precision was
estimated.

Automatic conversion script
Id: cif_fix_values 6524 2018-11-02 12:15:13Z antanas 
;
_cod_original_cell_volume        1445.7(9)
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C24 H36 O8 Si3 '
_cod_database_code               1551744
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
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
Si(1) Si 0.63985(9) 0.60332(9) 0.2922(2) 0.0708(4) Uani 1.00 1 d
Si(2) Si 0.2683(1) 0.91777(9) 0.2830(2) 0.0778(4) Uani 1.00 1 d
Si(3) Si 0.4670(1) 0.7828(1) 0.1009(2) 0.0815(5) Uani 1.00 1 d
O(1) O 0.5558(2) 0.7064(2) 0.2310(4) 0.088(1) Uani 1.00 1 d
O(2) O 0.9165(3) 0.4809(2) 0.8300(5) 0.112(1) Uani 1.00 1 d
O(3) O 1.0040(2) 0.5470(2) 0.7322(4) 0.088(1) Uani 1.00 1 d
O(4) O 1.0589(2) 0.6457(3) 0.6517(5) 0.111(1) Uani 1.00 1 d
O(5) O 0.3645(2) 0.8328(2) 0.1918(5) 0.113(1) Uani 1.00 1 d
O(6) O 0.0756(4) 0.9009(3) 0.7073(5) 0.148(2) Uani 1.00 1 d
O(7) O -0.0367(3) 0.8704(2) 0.4571(5) 0.101(1) Uani 1.00 1 d
O(8) O -0.1141(3) 0.8090(3) 0.1968(5) 0.116(2) Uani 1.00 1 d
C(1) C 0.5689(4) 0.5524(3) 0.3887(7) 0.133(3) Uani 1.00 1 d
C(2) C 0.6910(3) 0.5246(3) 0.0935(6) 0.133(2) Uani 1.00 1 d
C(3) C 0.7539(3) 0.6177(2) 0.4687(5) 0.056(1) Uani 1.00 1 d
C(4) C 0.8022(3) 0.6797(3) 0.4104(5) 0.070(1) Uani 1.00 1 d
C(5) C 0.8042(3) 0.7542(3) 0.5780(6) 0.075(2) Uani 1.00 1 d
C(6) C 0.6995(3) 0.7722(3) 0.6350(6) 0.084(2) Uani 1.00 1 d
C(7) C 0.7310(3) 0.6678(3) 0.6613(6) 0.070(1) Uani 1.00 1 d
C(8) C 0.8344(3) 0.6516(3) 0.8034(6) 0.071(2) Uani 1.00 1 d
C(9) C 0.8858(3) 0.7075(3) 0.7438(6) 0.073(1) Uani 1.00 1 d
C(10) C 0.9915(4) 0.6356(4) 0.7020(7) 0.078(2) Uani 1.00 1 d
C(11) C 0.9168(4) 0.5517(3) 0.7943(6) 0.082(2) Uani 1.00 1 d
C(12) C 0.4299(4) 0.7229(4) -0.1234(7) 0.202(3) Uani 1.00 1 d
C(13) C 0.5170(4) 0.8709(3) 0.0814(8) 0.175(3) Uani 1.00 1 d
C(14) C 0.3292(4) 0.9630(3) 0.5109(6) 0.126(2) Uani 1.00 1 d
C(15) C 0.1945(3) 1.0120(3) 0.1289(6) 0.089(2) Uani 1.00 1 d
C(16) C 0.1748(3) 0.8669(3) 0.3127(5) 0.064(1) Uani 1.00 1 d
C(17) C 0.1130(3) 0.8305(3) 0.1308(6) 0.081(2) Uani 1.00 1 d
C(18) C 0.1329(4) 0.7301(3) 0.1631(7) 0.088(2) Uani 1.00 1 d
C(19) C 0.2489(4) 0.6975(3) 0.2668(7) 0.108(2) Uani 1.00 1 d
C(20) C 0.2287(4) 0.7789(3) 0.4206(6) 0.081(2) Uani 1.00 1 d
C(21) C 0.1450(4) 0.7633(3) 0.4916(7) 0.091(2) Uani 1.00 1 d
C(22) C 0.0782(4) 0.7319(3) 0.3161(7) 0.083(2) Uani 1.00 1 d
C(23) C -0.0343(5) 0.8025(4) 0.3042(8) 0.088(2) Uani 1.00 1 d
C(24) C 0.0641(5) 0.8504(5) 0.5696(7) 0.102(2) Uani 1.00 1 d
H(1) H 0.5086(4) 0.5476(3) 0.3011(7) 0.176(3) Uiso 1.00 1 c
H(2) H 0.5452(4) 0.5950(3) 0.4917(7) 0.176(3) Uiso 1.00 1 c
H(3) H 0.6156(4) 0.4913(3) 0.4269(7) 0.176(3) Uiso 1.00 1 c
H(4) H 0.6325(3) 0.5177(3) 0.0036(6) 0.137(3) Uiso 1.00 1 c
H(5) H 0.7407(3) 0.4639(3) 0.1297(6) 0.137(3) Uiso 1.00 1 c
H(6) H 0.7257(3) 0.5519(3) 0.0436(6) 0.138(3) Uiso 1.00 1 c
H(7) H 0.8091(3) 0.5564(2) 0.4880(5) 0.065(2) Uiso 1.00 1 c
H(8) H 0.7581(3) 0.7086(3) 0.3028(5) 0.081(2) Uiso 1.00 1 c
H(9) H 0.8733(3) 0.6432(3) 0.3906(5) 0.081(2) Uiso 1.00 1 c
H(10) H 0.8095(3) 0.8094(3) 0.5548(6) 0.089(2) Uiso 1.00 1 c
H(11) H 0.6889(3) 0.8144(3) 0.7440(6) 0.093(2) Uiso 1.00 1 c
H(12) H 0.6383(3) 0.7953(3) 0.5403(6) 0.093(2) Uiso 1.00 1 c
H(13) H 0.6779(3) 0.6558(3) 0.6964(6) 0.084(2) Uiso 1.00 1 c
H(14) H 0.8207(3) 0.6739(3) 0.9239(6) 0.085(2) Uiso 1.00 1 c
H(15) H 0.8940(3) 0.7557(3) 0.8378(6) 0.084(2) Uiso 1.00 1 c
H(16) H 0.3730(4) 0.7677(4) -0.1989(7) 0.213(4) Uiso 1.00 1 c
H(17) H 0.4905(4) 0.6930(4) -0.1803(7) 0.213(4) Uiso 1.00 1 c
H(18) H 0.4073(4) 0.6762(4) -0.1066(7) 0.213(4) Uiso 1.00 1 c
H(19) H 0.5358(4) 0.9013(3) 0.1988(8) 0.235(4) Uiso 1.00 1 c
H(20) H 0.5785(4) 0.8396(3) 0.0267(8) 0.235(4) Uiso 1.00 1 c
H(21) H 0.4625(4) 0.9172(3) 0.0062(8) 0.235(4) Uiso 1.00 1 c
H(22) H 0.3675(4) 0.9118(3) 0.5849(6) 0.148(3) Uiso 1.00 1 c
H(23) H 0.3776(4) 0.9868(3) 0.4926(6) 0.148(3) Uiso 1.00 1 c
H(24) H 0.2758(4) 1.0124(3) 0.5702(6) 0.148(3) Uiso 1.00 1 c
H(25) H 0.2435(3) 1.0354(3) 0.1118(6) 0.107(2) Uiso 1.00 1 c
H(26) H 0.1653(3) 0.9861(3) 0.0142(6) 0.107(2) Uiso 1.00 1 c
H(27) H 0.1381(3) 1.0627(3) 0.1795(6) 0.107(2) Uiso 1.00 1 c
H(28) H 0.1247(3) 0.9135(3) 0.3819(5) 0.073(2) Uiso 1.00 1 c
H(29) H 0.0379(3) 0.8679(3) 0.1140(6) 0.098(2) Uiso 1.00 1 c
H(30) H 0.1391(3) 0.8325(3) 0.0291(6) 0.098(2) Uiso 1.00 1 c
H(31) H 0.1195(4) 0.6914(3) 0.0537(7) 0.102(2) Uiso 1.00 1 c
H(32) H 0.2965(4) 0.6965(3) 0.1968(7) 0.127(2) Uiso 1.00 1 c
H(33) H 0.2734(4) 0.6366(3) 0.3076(7) 0.127(2) Uiso 1.00 1 c
H(34) H 0.2910(4) 0.7788(3) 0.5083(6) 0.094(2) Uiso 1.00 1 c
H(35) H 0.1790(4) 0.7149(3) 0.5723(7) 0.110(2) Uiso 1.00 1 c
H(36) H 0.0823(4) 0.6698(3) 0.3185(7) 0.104(2) Uiso 1.00 1 c
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.018 0.009
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
O O 0.049 0.032
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Si Si 0.254 0.330
;
International Tables for Crystallography
(1992, 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_publ_flag
O(1) Si(1) C(1) 108.2(2) yes
O(1) Si(1) C(2) 110.1(2) yes
O(1) Si(1) C(3) 109.0(2) yes
C(1) Si(1) C(2) 109.9(2) yes
C(1) Si(1) C(3) 110.2(2) yes
C(2) Si(1) C(3) 109.4(2) yes
O(5) Si(2) C(14) 108.3(2) yes
O(5) Si(2) C(15) 109.3(2) yes
O(5) Si(2) C(16) 108.3(2) yes
C(14) Si(2) C(15) 111.8(2) yes
C(14) Si(2) C(16) 109.8(2) yes
C(15) Si(2) C(16) 109.3(2) yes
O(1) Si(3) C(12) 109.8(2) yes
O(1) Si(3) C(13) 109.7(2) yes
O(1) Si(3) O(5) 107.1(2) yes
O(5) Si(3) C(12) 108.2(2) yes
O(5) Si(3) C(13) 110.2(2) yes
C(12) Si(3) C(13) 111.7(3) yes
Si(1) O(1) Si(3) 158.1(2) yes
C(10) O(3) C(11) 111.4(3) yes
Si(2) O(5) Si(3) 158.9(3) yes
C(23) O(7) C(24) 111.9(4) yes
H(1) C(1) H(2) 109.5(6) no
H(1) C(1) H(3) 109.5(7) no
H(1) C(1) Si(1) 110.6(6) no
H(2) C(1) H(3) 109.5(7) no
H(2) C(1) Si(1) 106.5(6) no
H(3) C(1) Si(1) 111.2(5) no
H(4) C(2) H(5) 109.5(6) no
H(4) C(2) H(6) 109.5(6) no
H(4) C(2) Si(1) 109.1(4) no
H(5) C(2) H(6) 109.5(6) no
H(5) C(2) Si(1) 110.0(4) no
H(6) C(2) Si(1) 109.2(4) no
C(4) C(3) C(7) 102.6(3) yes
C(4) C(3) H(7) 108.5(4) no
C(4) C(3) Si(1) 112.8(2) yes
C(7) C(3) H(7) 106.3(4) no
C(7) C(3) Si(1) 117.6(3) yes
H(7) C(3) Si(1) 108.6(4) no
C(5) C(4) H(8) 111.9(4) no
C(5) C(4) H(9) 109.5(4) no
C(5) C(4) C(3) 103.3(4) yes
H(8) C(4) H(9) 109.5(6) no
H(8) C(4) C(3) 110.7(5) no
H(9) C(4) C(3) 111.9(4) no
C(6) C(5) C(9) 99.8(4) yes
C(6) C(5) H(10) 115.0(4) no
C(6) C(5) C(4) 100.4(4) yes
C(9) C(5) H(10) 113.8(5) no
C(9) C(5) C(4) 111.1(3) yes
H(10) C(5) C(4) 115.1(5) no
C(7) C(6) H(11) 113.7(5) no
C(7) C(6) H(12) 113.1(5) no
C(7) C(6) C(5) 95.1(3) yes
H(11) C(6) H(12) 109.5(4) no
H(11) C(6) C(5) 112.8(5) no
H(12) C(6) C(5) 112.2(6) no
C(8) C(7) H(13) 115.2(5) no
C(8) C(7) C(3) 111.6(3) yes
C(8) C(7) C(6) 99.4(4) yes
H(13) C(7) C(3) 113.2(4) no
H(13) C(7) C(6) 114.9(4) no
C(3) C(7) C(6) 100.9(4) yes
C(9) C(8) C(11) 103.2(4) yes
C(9) C(8) H(14) 111.7(5) no
C(9) C(8) C(7) 103.6(4) yes
C(11) C(8) H(14) 111.3(4) no
C(11) C(8) C(7) 114.6(4) yes
H(14) C(8) C(7) 111.8(5) no
C(10) C(9) H(15) 112.2(5) no
C(10) C(9) C(5) 114.6(4) yes
C(10) C(9) C(8) 105.9(4) yes
H(15) C(9) C(5) 109.2(4) no
H(15) C(9) C(8) 110.5(5) no
C(5) C(9) C(8) 104.1(4) yes
O(3) C(10) O(4) 121.0(4) yes
O(3) C(10) C(9) 108.9(5) yes
O(4) C(10) C(9) 130.1(5) yes
O(2) C(11) O(3) 119.5(4) yes
O(2) C(11) C(8) 129.9(6) yes
O(3) C(11) C(8) 110.5(5) yes
H(16) C(12) H(17) 109.5(8) no
H(16) C(12) H(18) 109.5(8) no
H(16) C(12) Si(3) 110.3(5) no
H(17) C(12) H(18) 109.5(7) no
H(17) C(12) Si(3) 109.2(6) no
H(18) C(12) Si(3) 108.9(5) no
H(19) C(13) H(20) 109.5(7) no
H(19) C(13) H(21) 109.5(6) no
H(19) C(13) Si(3) 110.5(7) no
H(20) C(13) H(21) 109.5(8) no
H(20) C(13) Si(3) 109.0(5) no
H(21) C(13) Si(3) 108.9(6) no
H(22) C(14) H(23) 109.5(6) no
H(22) C(14) H(24) 109.5(7) no
H(22) C(14) Si(2) 108.8(5) no
H(23) C(14) H(24) 109.5(6) no
H(23) C(14) Si(2) 108.2(5) no
H(24) C(14) Si(2) 111.3(4) no
H(25) C(15) H(26) 109.5(6) no
H(25) C(15) H(27) 109.5(5) no
H(25) C(15) Si(2) 108.2(3) no
H(26) C(15) H(27) 109.5(5) no
H(26) C(15) Si(2) 109.2(4) no
H(27) C(15) Si(2) 110.9(5) no
C(17) C(16) C(20) 102.3(3) yes
C(17) C(16) H(28) 109.5(4) no
C(17) C(16) Si(2) 115.5(3) yes
C(20) C(16) H(28) 105.1(5) no
C(20) C(16) Si(2) 115.1(3) yes
H(28) C(16) Si(2) 108.7(4) no
C(18) C(17) H(29) 108.5(6) no
C(18) C(17) H(30) 114.1(4) no
C(18) C(17) C(16) 103.6(3) yes
H(29) C(17) H(30) 109.5(5) no
H(29) C(17) C(16) 111.1(4) no
H(30) C(17) C(16) 110.0(5) no
C(19) C(18) C(22) 99.4(4) yes
C(19) C(18) H(31) 115.7(4) no
C(19) C(18) C(17) 100.2(4) yes
C(22) C(18) H(31) 114.6(7) no
C(22) C(18) C(17) 111.8(4) yes
H(31) C(18) C(17) 113.6(6) no
C(20) C(19) H(32) 113.2(6) no
C(20) C(19) H(33) 113.5(6) no
C(20) C(19) C(18) 95.8(3) yes
H(32) C(19) H(33) 109.5(6) no
H(32) C(19) C(18) 112.6(5) no
H(33) C(19) C(18) 111.8(6) no
C(21) C(20) H(34) 116.1(6) no
C(21) C(20) C(16) 110.6(3) yes
C(21) C(20) C(19) 99.0(4) yes
H(34) C(20) C(16) 112.7(6) no
H(34) C(20) C(19) 115.1(4) no
C(16) C(20) C(19) 101.8(4) yes
C(22) C(21) C(24) 103.2(4) yes
C(22) C(21) H(35) 110.9(6) no
C(22) C(21) C(20) 103.5(4) yes
C(24) C(21) H(35) 112.3(6) no
C(24) C(21) C(20) 115.6(5) yes
H(35) C(21) C(20) 110.7(6) no
C(23) C(22) H(36) 110.6(7) no
C(23) C(22) C(18) 114.9(4) yes
C(23) C(22) C(21) 106.9(4) yes
H(36) C(22) C(18) 109.2(5) no
H(36) C(22) C(21) 111.4(5) no
C(18) C(22) C(21) 103.6(5) yes
O(7) C(23) O(8) 120.0(4) yes
O(7) C(23) C(22) 107.6(4) yes
O(8) C(23) C(22) 132.5(5) yes
O(6) C(24) O(7) 120.3(5) yes
O(6) C(24) C(21) 129.4(6) yes
O(7) C(24) C(21) 110.4(4) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Si(1) O(1) 1.611(3) yes
Si(1) C(1) 1.859(7) yes
Si(1) C(2) 1.836(4) yes
Si(1) C(3) 1.863(4) yes
Si(2) O(5) 1.629(3) yes
Si(2) C(14) 1.863(5) yes
Si(2) C(15) 1.837(4) yes
Si(2) C(16) 1.875(5) yes
Si(3) O(1) 1.588(3) yes
Si(3) O(5) 1.582(4) yes
Si(3) C(12) 1.831(5) yes
Si(3) C(13) 1.834(7) yes
O(2) C(11) 1.192(7) yes
O(3) C(10) 1.376(7) yes
O(3) C(11) 1.391(8) yes
O(4) C(10) 1.186(8) yes
O(6) C(24) 1.195(7) yes
O(7) C(23) 1.401(6) yes
O(7) C(24) 1.389(7) yes
O(8) C(23) 1.178(6) yes
C(1) H(1) 0.950(7) no
C(1) H(2) 0.950(7) no
C(1) H(3) 0.950(6) no
C(2) H(4) 0.950(6) no
C(2) H(5) 0.950(6) no
C(2) H(6) 0.950(9) no
C(3) C(4) 1.574(7) yes
C(3) C(7) 1.558(5) yes
C(3) H(7) 0.950(4) no
C(4) C(5) 1.543(5) yes
C(4) H(8) 0.950(5) no
C(4) H(9) 0.950(5) no
C(5) C(6) 1.535(7) yes
C(5) C(9) 1.529(5) yes
C(5) H(10) 0.950(7) no
C(6) C(7) 1.537(6) yes
C(6) H(11) 0.950(6) no
C(6) H(12) 0.950(5) no
C(7) C(8) 1.521(5) yes
C(7) H(13) 0.950(7) no
C(8) C(9) 1.534(8) yes
C(8) C(11) 1.495(5) yes
C(8) H(14) 0.950(6) no
C(9) C(10) 1.500(6) yes
C(9) H(15) 0.950(6) no
C(12) H(16) 0.950(7) no
C(12) H(17) 0.950(8) no
C(12) H(18) 0.95(1) no
C(13) H(19) 0.950(7) no
C(13) H(20) 0.950(8) no
C(13) H(21) 0.950(7) no
C(14) H(22) 0.950(6) no
C(14) H(23) 0.950(9) no
C(14) H(24) 0.950(6) no
C(15) H(25) 0.950(7) no
C(15) H(26) 0.950(5) no
C(15) H(27) 0.950(5) no
C(16) C(17) 1.568(5) yes
C(16) C(20) 1.542(6) yes
C(16) H(28) 0.950(5) no
C(17) C(18) 1.530(7) yes
C(17) H(29) 0.950(5) no
C(17) H(30) 0.950(7) no
C(18) C(19) 1.522(6) yes
C(18) C(22) 1.542(8) yes
C(18) H(31) 0.950(6) no
C(19) C(20) 1.525(6) yes
C(19) H(32) 0.950(9) no
C(19) H(33) 0.950(7) no
C(20) C(21) 1.537(9) yes
C(20) H(34) 0.950(6) no
C(21) C(22) 1.539(7) yes
C(21) C(24) 1.484(7) yes
C(21) H(35) 0.950(7) no
C(22) C(23) 1.484(7) yes
C(22) H(36) 0.950(8) no
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_publ_flag
C(1) Si(1) O(1) Si(3) -90.8(6) yes
C(2) Si(1) O(1) Si(3) 29.3(7) yes
C(3) Si(1) O(1) Si(3) 149.3(6) yes
O(1) Si(1) C(1) H(1) 58.2(5) no
O(1) Si(1) C(1) H(2) -60.8(5) no
O(1) Si(1) C(1) H(3) 180.0(5) no
C(2) Si(1) C(1) H(1) -62.0(5) no
C(2) Si(1) C(1) H(2) 179.1(5) no
C(2) Si(1) C(1) H(3) 59.8(6) no
C(3) Si(1) C(1) H(1) 177.3(4) no
C(3) Si(1) C(1) H(2) 58.4(5) no
C(3) Si(1) C(1) H(3) -60.9(5) no
O(1) Si(1) C(2) H(4) -60.0(5) no
O(1) Si(1) C(2) H(5) -179.8(5) no
O(1) Si(1) C(2) H(6) 59.6(5) no
C(1) Si(1) C(2) H(4) 59.1(5) no
C(1) Si(1) C(2) H(5) -61.1(5) no
C(1) Si(1) C(2) H(6) 178.7(4) no
C(3) Si(1) C(2) H(4) 179.8(4) no
C(3) Si(1) C(2) H(5) 60.1(5) no
C(3) Si(1) C(2) H(6) -60.1(5) no
O(1) Si(1) C(3) C(4) -49.4(3) yes
O(1) Si(1) C(3) C(7) 69.7(3) yes
O(1) Si(1) C(3) H(7) -169.5(4) no
C(1) Si(1) C(3) C(4) -168.0(3) yes
C(1) Si(1) C(3) C(7) -49.0(3) yes
C(1) Si(1) C(3) H(7) 71.8(4) no
C(2) Si(1) C(3) C(4) 71.0(3) yes
C(2) Si(1) C(3) C(7) -170.0(3) yes
C(2) Si(1) C(3) H(7) -49.2(4) no
C(14) Si(2) O(5) Si(3) -68.6(7) yes
C(15) Si(2) O(5) Si(3) 53.4(7) yes
C(16) Si(2) O(5) Si(3) 172.4(6) yes
O(5) Si(2) C(14) H(22) -58.5(6) no
O(5) Si(2) C(14) H(23) 60.4(4) no
O(5) Si(2) C(14) H(24) -179.3(6) no
C(15) Si(2) C(14) H(22) -179.0(5) no
C(15) Si(2) C(14) H(23) -60.1(4) no
C(15) Si(2) C(14) H(24) 60.3(6) no
C(16) Si(2) C(14) H(22) 59.5(5) no
C(16) Si(2) C(14) H(23) 178.4(3) no
C(16) Si(2) C(14) H(24) -61.2(6) no
O(5) Si(2) C(15) H(25) -59.5(4) no
O(5) Si(2) C(15) H(26) 59.6(5) no
O(5) Si(2) C(15) H(27) -179.6(4) no
C(14) Si(2) C(15) H(25) 60.3(4) no
C(14) Si(2) C(15) H(26) 179.5(4) no
C(14) Si(2) C(15) H(27) -59.8(5) no
C(16) Si(2) C(15) H(25) -177.9(3) no
C(16) Si(2) C(15) H(26) -58.8(5) no
C(16) Si(2) C(15) H(27) 62.0(5) no
O(5) Si(2) C(16) C(17) -64.9(2) yes
O(5) Si(2) C(16) C(20) 54.1(3) yes
O(5) Si(2) C(16) H(28) 171.5(3) no
C(14) Si(2) C(16) C(17) 177.1(2) yes
C(14) Si(2) C(16) C(20) -63.9(3) yes
C(14) Si(2) C(16) H(28) 53.5(4) no
C(15) Si(2) C(16) C(17) 54.1(3) yes
C(15) Si(2) C(16) C(20) 173.1(2) yes
C(15) Si(2) C(16) H(28) -69.4(4) no
O(1) Si(3) O(5) Si(2) 120.8(7) yes
C(12) Si(3) O(5) Si(2) -120.8(6) yes
C(13) Si(3) O(5) Si(2) 1.6(7) yes
O(1) Si(3) C(12) H(16) 175.7(6) no
O(1) Si(3) C(12) H(17) -64.0(6) no
O(1) Si(3) C(12) H(18) 55.7(6) no
O(5) Si(3) C(12) H(16) 59.1(8) no
O(5) Si(3) C(12) H(17) 179.5(6) no
O(5) Si(3) C(12) H(18) -61.0(5) no
C(13) Si(3) C(12) H(16) -62.3(8) no
C(13) Si(3) C(12) H(17) 58.0(6) no
C(13) Si(3) C(12) H(18) 177.6(4) no
O(1) Si(3) C(13) H(19) -58.0(6) no
O(1) Si(3) C(13) H(20) 62.3(6) no
O(1) Si(3) C(13) H(21) -178.3(5) no
O(5) Si(3) C(13) H(19) 59.6(4) no
O(5) Si(3) C(13) H(20) 180.0(5) no
O(5) Si(3) C(13) H(21) -60.7(6) no
C(12) Si(3) C(13) H(19) 180.5(5) no
C(12) Si(3) C(13) H(20) -59.7(5) no
C(12) Si(3) C(13) H(21) 59.6(6) no
Si(1) O(1) Si(3) O(5) 119.4(6) yes
Si(1) O(1) Si(3) C(12) 2.1(7) yes
Si(1) O(1) Si(3) C(13) -121.1(6) yes
C(11) O(3) C(10) O(4) 178.7(5) yes
C(11) O(3) C(10) C(9) -1.0(5) yes
C(10) O(3) C(11) O(2) -178.6(4) yes
C(10) O(3) C(11) C(8) 1.8(5) yes
C(24) O(7) C(23) O(8) 179.0(6) yes
C(24) O(7) C(23) C(22) -0.5(7) yes
C(23) O(7) C(24) O(6) -179.1(7) yes
C(23) O(7) C(24) C(21) 1.0(8) yes
Si(1) C(3) C(4) C(5) 129.3(3) yes
Si(1) C(3) C(4) H(8) 9.4(5) no
Si(1) C(3) C(4) H(9) -113.1(4) no
C(7) C(3) C(4) C(5) 1.8(4) yes
C(7) C(3) C(4) H(8) -118.1(5) no
C(7) C(3) C(4) H(9) 119.4(4) no
H(7) C(3) C(4) C(5) -110.4(4) no
H(7) C(3) C(4) H(8) 129.7(5) no
H(7) C(3) C(4) H(9) 7.2(6) no
Si(1) C(3) C(7) C(6) -90.2(3) yes
Si(1) C(3) C(7) C(8) 165.0(3) yes
Si(1) C(3) C(7) H(13) 33.0(5) no
C(4) C(3) C(7) C(6) 34.1(4) yes
C(4) C(3) C(7) C(8) -70.7(4) yes
C(4) C(3) C(7) H(13) 157.3(5) no
H(7) C(3) C(7) C(6) 147.8(5) no
H(7) C(3) C(7) C(8) 43.0(6) no
H(7) C(3) C(7) H(13) -89.0(6) no
C(3) C(4) C(5) C(6) -37.1(4) yes
C(3) C(4) C(5) C(9) 67.7(4) yes
C(3) C(4) C(5) H(10) -161.1(5) no
H(8) C(4) C(5) C(6) 82.0(6) no
H(8) C(4) C(5) C(9) -173.2(5) no
H(8) C(4) C(5) H(10) -42.0(8) no
H(9) C(4) C(5) C(6) -156.5(5) no
H(9) C(4) C(5) C(9) -51.6(6) no
H(9) C(4) C(5) H(10) 79.5(7) no
C(4) C(5) C(6) C(7) 57.8(4) yes
C(4) C(5) C(6) H(11) 176.1(5) no
C(4) C(5) C(6) H(12) -59.7(5) no
C(9) C(5) C(6) C(7) -56.0(4) yes
C(9) C(5) C(6) H(11) 62.4(5) no
C(9) C(5) C(6) H(12) -173.4(5) no
H(10) C(5) C(6) C(7) -178.2(5) no
H(10) C(5) C(6) H(11) -59.8(7) no
H(10) C(5) C(6) H(12) 64.4(7) no
C(4) C(5) C(9) C(8) -71.6(4) yes
C(4) C(5) C(9) C(10) 43.6(6) yes
C(4) C(5) C(9) H(15) 170.4(5) no
C(6) C(5) C(9) C(8) 33.6(4) yes
C(6) C(5) C(9) C(10) 148.8(4) yes
C(6) C(5) C(9) H(15) -84.4(5) no
H(10) C(5) C(9) C(8) 156.6(5) no
H(10) C(5) C(9) C(10) -88.2(6) no
H(10) C(5) C(9) H(15) 38.6(7) no
C(5) C(6) C(7) C(3) -56.6(3) yes
C(5) C(6) C(7) C(8) 57.7(4) yes
C(5) C(6) C(7) H(13) -178.7(5) no
H(11) C(6) C(7) C(3) -174.2(5) no
H(11) C(6) C(7) C(8) -59.9(6) no
H(11) C(6) C(7) H(13) 63.7(7) no
H(12) C(6) C(7) C(3) 60.2(6) no
H(12) C(6) C(7) C(8) 174.5(5) no
H(12) C(6) C(7) H(13) -61.9(7) no
C(3) C(7) C(8) C(9) 68.2(4) yes
C(3) C(7) C(8) C(11) -43.6(5) yes
C(3) C(7) C(8) H(14) -171.3(5) no
C(6) C(7) C(8) C(9) -37.6(4) yes
C(6) C(7) C(8) C(11) -149.4(4) yes
C(6) C(7) C(8) H(14) 82.9(5) no
H(13) C(7) C(8) C(9) -160.9(5) no
H(13) C(7) C(8) C(11) 87.4(6) no
H(13) C(7) C(8) H(14) -40.4(7) no
C(7) C(8) C(9) C(5) 2.5(4) yes
C(7) C(8) C(9) C(10) -118.7(4) yes
C(7) C(8) C(9) H(15) 119.6(5) no
C(11) C(8) C(9) C(5) 122.4(4) yes
C(11) C(8) C(9) C(10) 1.1(5) yes
C(11) C(8) C(9) H(15) -120.6(5) no
H(14) C(8) C(9) C(5) -118.0(5) no
H(14) C(8) C(9) C(10) 120.8(5) no
H(14) C(8) C(9) H(15) -0.9(6) no
C(7) C(8) C(11) O(2) -69.3(6) yes
C(7) C(8) C(11) O(3) 110.2(4) yes
C(9) C(8) C(11) O(2) 178.7(5) yes
C(9) C(8) C(11) O(3) -1.8(5) yes
H(14) C(8) C(11) O(2) 58.7(8) no
H(14) C(8) C(11) O(3) -121.8(5) no
C(5) C(9) C(10) O(3) -114.3(4) yes
C(5) C(9) C(10) O(4) 66.0(7) yes
C(8) C(9) C(10) O(3) 0.2(4) yes
C(8) C(9) C(10) O(4) 179.8(5) yes
H(15) C(9) C(10) O(3) 120.5(5) no
H(15) C(9) C(10) O(4) -59.2(8) no
Si(2) C(16) C(17) C(18) 129.5(3) yes
Si(2) C(16) C(17) H(29) -114.2(6) no
Si(2) C(16) C(17) H(30) 7.2(5) no
C(20) C(16) C(17) C(18) 3.7(4) yes
C(20) C(16) C(17) H(29) 120.0(6) no
C(20) C(16) C(17) H(30) -118.6(5) no
H(28) C(16) C(17) C(18) -107.4(5) no
H(28) C(16) C(17) H(29) 8.9(8) no
H(28) C(16) C(17) H(30) 130.3(6) no
Si(2) C(16) C(20) C(19) -94.3(4) yes
Si(2) C(16) C(20) C(21) 161.3(3) yes
Si(2) C(16) C(20) H(34) 29.5(6) no
C(17) C(16) C(20) C(19) 31.8(5) yes
C(17) C(16) C(20) C(21) -72.7(4) yes
C(17) C(16) C(20) H(34) 155.6(5) no
H(28) C(16) C(20) C(19) 146.2(5) no
H(28) C(16) C(20) C(21) 41.8(5) no
H(28) C(16) C(20) H(34) -90.0(6) no
C(16) C(17) C(18) C(19) -37.9(4) yes
C(16) C(17) C(18) C(22) 66.6(4) yes
C(16) C(17) C(18) H(31) -161.9(5) no
H(29) C(17) C(18) C(19) -156.0(5) no
H(29) C(17) C(18) C(22) -51.6(5) no
H(29) C(17) C(18) H(31) 80.0(7) no
H(30) C(17) C(18) C(19) 81.7(5) no
H(30) C(17) C(18) C(22) -173.8(5) no
H(30) C(17) C(18) H(31) -42.3(7) no
C(17) C(18) C(19) C(20) 57.0(5) yes
C(17) C(18) C(19) H(32) -61.1(6) no
C(17) C(18) C(19) H(33) 175.2(6) no
C(22) C(18) C(19) C(20) -57.2(5) yes
C(22) C(18) C(19) H(32) -175.4(5) no
C(22) C(18) C(19) H(33) 60.9(6) no
H(31) C(18) C(19) C(20) 179.6(7) no
H(31) C(18) C(19) H(32) 61.5(9) no
H(31) C(18) C(19) H(33) -62.3(9) no
C(17) C(18) C(22) C(21) -70.6(4) yes
C(17) C(18) C(22) C(23) 45.8(6) yes
C(17) C(18) C(22) H(36) 170.6(5) no
C(19) C(18) C(22) C(21) 34.5(4) yes
C(19) C(18) C(22) C(23) 150.8(5) yes
C(19) C(18) C(22) H(36) -84.4(6) no
H(31) C(18) C(22) C(21) 158.4(4) no
H(31) C(18) C(22) C(23) -85.3(6) no
H(31) C(18) C(22) H(36) 39.6(7) no
C(18) C(19) C(20) C(16) -55.1(5) yes
C(18) C(19) C(20) C(21) 58.3(4) yes
C(18) C(19) C(20) H(34) -177.3(7) no
H(32) C(19) C(20) C(16) 62.6(5) no
H(32) C(19) C(20) C(21) 176.0(5) no
H(32) C(19) C(20) H(34) -59.6(8) no
H(33) C(19) C(20) C(16) -171.9(6) no
H(33) C(19) C(20) C(21) -58.5(6) no
H(33) C(19) C(20) H(34) 65.9(9) no
C(16) C(20) C(21) C(22) 69.4(4) yes
C(16) C(20) C(21) C(24) -42.7(5) yes
C(16) C(20) C(21) H(35) -171.8(5) no
C(19) C(20) C(21) C(22) -36.9(4) yes
C(19) C(20) C(21) C(24) -149.0(4) yes
C(19) C(20) C(21) H(35) 81.9(5) no
H(34) C(20) C(21) C(22) -160.6(4) no
H(34) C(20) C(21) C(24) 87.3(6) no
H(34) C(20) C(21) H(35) -41.8(7) no
C(20) C(21) C(22) C(18) 1.6(4) yes
C(20) C(21) C(22) C(23) -120.2(5) yes
C(20) C(21) C(22) H(36) 118.9(6) no
C(24) C(21) C(22) C(18) 122.4(5) yes
C(24) C(21) C(22) C(23) 0.6(7) yes
C(24) C(21) C(22) H(36) -120.3(7) no
H(35) C(21) C(22) C(18) -117.2(6) no
H(35) C(21) C(22) C(23) 121.1(7) no
H(35) C(21) C(22) H(36) 0.1(9) no
C(20) C(21) C(24) O(6) -68(1) yes
C(20) C(21) C(24) O(7) 111.2(6) yes
C(22) C(21) C(24) O(6) 179.1(8) yes
C(22) C(21) C(24) O(7) -0.9(8) yes
H(35) C(21) C(24) O(6) 59(1) no
H(35) C(21) C(24) O(7) -120.4(7) no
C(18) C(22) C(23) O(7) -114.5(5) yes
C(18) C(22) C(23) O(8) 66(1) yes
C(21) C(22) C(23) O(7) -0.1(7) yes
C(21) C(22) C(23) O(8) -179.5(8) yes
H(36) C(22) C(23) O(7) 121.4(6) no
H(36) C(22) C(23) O(8) -58(1) no
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 102035322
