#------------------------------------------------------------------------------
#$Date: 2025-08-19 22:06:29 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301812 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/52/4025200.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_4025200
loop_
_publ_author_name
'  Thunwadee Ritthiwigrom '
'  Anthony C. Willis '
'  Stephen G. Pyne '
_publ_contact_author_address
;
Research School of Chemistry,
The Australian National University,
Canberra, A. C. T. 0200, Australia
;
_publ_contact_author_email       ' willis@rsc.anu.edu.au '
_publ_contact_author_fax         ' 61 2 6125 0750 '
_publ_contact_author_name        ' Anthony C. Willis '
_publ_contact_author_phone       ' 61 2 6125 4109 '
_publ_section_title
;
 Total Synthesis of Uniflorine A, Casuarine, Australine, 3-epi-Australine,
 and 3,7-Di-epi-australine from a Common Precursor
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              815
_journal_page_last               824
_journal_paper_doi               10.1021/jo902355p
_journal_volume                  75
_journal_year                    2010
_chemical_absolute_configuration ad
_chemical_compound_source        ' from U Wollongong '
_chemical_formula_moiety         'C28 H39 N O4 Si'
_chemical_formula_sum            'C28 H39 N O4 Si'
_chemical_formula_weight         481.71
_space_group_IT_number           77
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4c'
_symmetry_space_group_name_H-M   'P 42'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             09-03-04
_audit_creation_method           CRYSTALS_ver_12.85
_audit_update_record
;
2009-03-04 - Report on C28 H39 N O4 Si
             by Anthony C. Willis
             for Thunwadee Ritthiwigrom and Steve Pyne

2009-03-04 - passes checkcif tests with few warnings  
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.2693(6)
_cell_length_b                   19.2693(6)
_cell_length_c                   7.4979(1)
_cell_measurement_reflns_used    46292
_cell_measurement_temperature    200
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.6
_cell_volume                     2784.01(13)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
; 
ORTEP-II (Johnson 1976) in teXsan (MSC, 1992-1997)
;
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       ' φ and ω scans with CCD '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.055
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            28502
_diffrn_reflns_theta_full        25.025
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         2.915
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.116
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.968
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
via Gaussian method (Coppens, 1970) implemented in maXus (2000)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.18
_refine_diff_density_min         -0.21
_refine_ls_abs_structure_details 'Flack (1983), 2214 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.00(11)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.8724
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         4859
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0350
_refine_ls_shift/su_max          0.000308
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.03P)² + 0.00P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0777
_refine_ls_wR_factor_gt          0.0732
_refine_ls_wR_factor_ref         0.0777
_reflns_limit_h_max              16
_reflns_limit_h_min              -15
_reflns_limit_k_max              22
_reflns_limit_k_min              0
_reflns_limit_l_max              8
_reflns_limit_l_min              -8
_reflns_number_gt                3762
_reflns_number_total             4859
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   3.66
_oxford_diffrn_Wilson_scale      2.88
_oxford_refine_ls_r_factor_ref   0.0506
_oxford_refine_ls_scale          0.6138(9)
_oxford_reflns_number_all        4859
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title '3041200 wol0901'
_cod_data_source_file            jo902355p_si_002.cif
_cod_data_source_block           wol0901
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 42 '
_cod_database_code               4025200
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x,z+1/2
-x,-y,z
y,-x,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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_oxford_atom_site_special_shape
_atom_site_attached_hydrogens
N1 N 0.34441(8) 0.35824(8) 0.6136(2) 0.0394 1.0000 Uani . . . . . . .
C2 C 0.34523(11) 0.43472(10) 0.6177(3) 0.0527 1.0000 Uani . . . . . . .
C3 C 0.41979(11) 0.45300(12) 0.5966(3) 0.0504 1.0000 Uani . . . . . . .
O4 O 0.46678(8) 0.41265(9) 0.7056(2) 0.0559 1.0000 Uani . . . . . . .
C5 C 0.45513(11) 0.39355(12) 0.5221(3) 0.0461 1.0000 Uani . . . . . . .
C6 C 0.40285(10) 0.33650(11) 0.4994(3) 0.0400 1.0000 Uani . . . . . . .
C7 C 0.37320(10) 0.33108(11) 0.3099(3) 0.0379 1.0000 Uani . . . . . . .
C8 C 0.29660(10) 0.31499(10) 0.3358(2) 0.0354 1.0000 Uani . . . . . . .
C9 C 0.28142(10) 0.32775(10) 0.5353(3) 0.0385 1.0000 Uani . . . . . . .
O10 O 0.41030(7) 0.27835(8) 0.21600(19) 0.0470 1.0000 Uani . . . . . . .
C11 C 0.39100(12) 0.27338(12) 0.0309(3) 0.0485 1.0000 Uani . . . . . . .
C12 C 0.40341(11) 0.20041(12) -0.0308(3) 0.0440 1.0000 Uani . . . . . . .
C13 C 0.36744(12) 0.14597(13) 0.0451(3) 0.0588 1.0000 Uani . . . . . . .
C14 C 0.37654(14) 0.07865(15) -0.0116(4) 0.0697 1.0000 Uani . . . . . . .
C15 C 0.42272(15) 0.06455(15) -0.1492(4) 0.0718 1.0000 Uani . . . . . . .
C16 C 0.45914(14) 0.11802(15) -0.2237(3) 0.0689 1.0000 Uani . . . . . . .
C17 C 0.45013(12) 0.18547(13) -0.1658(3) 0.0538 1.0000 Uani . . . . . . .
O18 O 0.25697(7) 0.35734(7) 0.21810(19) 0.0418 1.0000 Uani . . . . . . .
C19 C 0.18757(11) 0.33400(12) 0.1980(3) 0.0505 1.0000 Uani . . . . . . .
C20 C 0.15218(10) 0.37271(11) 0.0498(3) 0.0411 1.0000 Uani . . . . . . .
C21 C 0.18741(12) 0.41722(13) -0.0625(3) 0.0545 1.0000 Uani . . . . . . .
C22 C 0.15274(14) 0.45150(14) -0.1969(3) 0.0646 1.0000 Uani . . . . . . .
C23 C 0.08327(14) 0.44220(15) -0.2206(3) 0.0715 1.0000 Uani . . . . . . .
C24 C 0.04754(14) 0.39810(16) -0.1097(4) 0.0722 1.0000 Uani . . . . . . .
C25 C 0.08171(12) 0.36358(12) 0.0252(3) 0.0557 1.0000 Uani . . . . . . .
C26 C 0.26519(11) 0.26182(11) 0.6365(3) 0.0515 1.0000 Uani . . . . . . .
O27 O 0.20426(7) 0.23077(8) 0.56239(19) 0.0503 1.0000 Uani . . . . . . .
Si28 Si 0.17449(3) 0.15569(3) 0.63181(10) 0.0421 1.0000 Uani . . . . . . .
C29 C 0.23319(14) 0.08538(15) 0.5579(4) 0.0865 1.0000 Uani . . . . . . .
C30 C 0.16906(16) 0.15641(15) 0.8793(3) 0.0759 1.0000 Uani . . . . . . .
C31 C 0.08591(11) 0.14838(11) 0.5311(3) 0.0511 1.0000 Uani . . . . . . .
C32 C 0.09274(16) 0.14908(17) 0.3260(3) 0.0856 1.0000 Uani . . . . . . .
C33 C 0.05046(13) 0.08144(13) 0.5853(4) 0.0741 1.0000 Uani . . . . . . .
C34 C 0.04250(13) 0.21035(15) 0.5878(5) 0.0999 1.0000 Uani . . . . . . .
H21 H 0.3255 0.4513 0.7291 0.0648 1.0000 Uiso R . . . . . .
H22 H 0.3180 0.4547 0.5204 0.0652 1.0000 Uiso R . . . . . .
H31 H 0.4346 0.5014 0.5729 0.0618 1.0000 Uiso R . . . . . .
H51 H 0.4950 0.3979 0.4408 0.0547 1.0000 Uiso R . . . . . .
H61 H 0.4204 0.2906 0.5378 0.0485 1.0000 Uiso R . . . . . .
H71 H 0.3770 0.3760 0.2491 0.0445 1.0000 Uiso R . . . . . .
H81 H 0.2890 0.2650 0.3094 0.0421 1.0000 Uiso R . . . . . .
H91 H 0.2427 0.3611 0.5441 0.0449 1.0000 Uiso R . . . . . .
H111 H 0.4181 0.3072 -0.0383 0.0589 1.0000 Uiso R . . . . . .
H112 H 0.3409 0.2834 0.0185 0.0569 1.0000 Uiso R . . . . . .
H131 H 0.3359 0.1552 0.1325 0.0719 1.0000 Uiso R . . . . . .
H141 H 0.3502 0.0412 0.0443 0.0839 1.0000 Uiso R . . . . . .
H151 H 0.4282 0.0168 -0.1872 0.0853 1.0000 Uiso R . . . . . .
H161 H 0.4919 0.1098 -0.3158 0.0825 1.0000 Uiso R . . . . . .
H171 H 0.4749 0.2227 -0.2196 0.0650 1.0000 Uiso R . . . . . .
H191 H 0.1620 0.3397 0.3122 0.0605 1.0000 Uiso R . . . . . .
H192 H 0.1895 0.2834 0.1706 0.0621 1.0000 Uiso R . . . . . .
H211 H 0.2369 0.4233 -0.0458 0.0661 1.0000 Uiso R . . . . . .
H221 H 0.1782 0.4815 -0.2712 0.0796 1.0000 Uiso R . . . . . .
H231 H 0.0603 0.4660 -0.3112 0.0864 1.0000 Uiso R . . . . . .
H241 H -0.0004 0.3910 -0.1248 0.0857 1.0000 Uiso R . . . . . .
H251 H 0.0561 0.3324 0.1016 0.0674 1.0000 Uiso R . . . . . .
H261 H 0.2590 0.2728 0.7643 0.0628 1.0000 Uiso R . . . . . .
H262 H 0.3050 0.2297 0.6247 0.0613 1.0000 Uiso R . . . . . .
H291 H 0.2139 0.0399 0.5883 0.1290 1.0000 Uiso R . . . . . .
H292 H 0.2795 0.0914 0.6095 0.1287 1.0000 Uiso R . . . . . .
H293 H 0.2364 0.0884 0.4266 0.1278 1.0000 Uiso R . . . . . .
H301 H 0.1459 0.1149 0.9224 0.1126 1.0000 Uiso R . . . . . .
H302 H 0.2154 0.1584 0.9286 0.1135 1.0000 Uiso R . . . . . .
H303 H 0.1435 0.1980 0.9147 0.1134 1.0000 Uiso R . . . . . .
H321 H 0.0459 0.1454 0.2744 0.1254 1.0000 Uiso R . . . . . .
H322 H 0.1140 0.1925 0.2900 0.1259 1.0000 Uiso R . . . . . .
H323 H 0.1215 0.1087 0.2928 0.1275 1.0000 Uiso R . . . . . .
H331 H 0.0041 0.0778 0.5343 0.1092 1.0000 Uiso R . . . . . .
H332 H 0.0470 0.0789 0.7144 0.1092 1.0000 Uiso R . . . . . .
H333 H 0.0778 0.0426 0.5432 0.1083 1.0000 Uiso R . . . . . .
H341 H -0.0035 0.2074 0.5349 0.1460 1.0000 Uiso R . . . . . .
H342 H 0.0393 0.2102 0.7154 0.1461 1.0000 Uiso R . . . . . .
H343 H 0.0651 0.2536 0.5490 0.1464 1.0000 Uiso R . . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508
'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Si 0.0817 0.0704 6.2915 2.4386 3.0353 32.3337 1.9891 0.6785 1.5410 81.6937
1.1407 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.080
-1 0 0 0.040
0 1 0 0.060
0 -1 0 0.080
0 0 1 0.200
0 0 -1 0.210
-1 1 0 0.053
1 -1 0 0.080
-1 -1 0 0.061
1 1 0 0.084
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 . N1 . C6 . 106.73(15) yes
C2 . N1 . C9 . 114.63(16) yes
C6 . N1 . C9 . 106.56(15) yes
N1 . C2 . C3 . 104.18(17) yes
N1 . C2 . H21 . 110.0 no
C3 . C2 . H21 . 113.0 no
N1 . C2 . H22 . 111.8 no
C3 . C2 . H22 . 110.2 no
H21 . C2 . H22 . 107.6 no
C2 . C3 . O4 . 114.65(18) yes
C2 . C3 . C5 . 107.96(18) yes
O4 . C3 . C5 . 59.82(13) yes
C2 . C3 . H31 . 121.3 no
O4 . C3 . H31 . 115.3 no
C5 . C3 . H31 . 122.7 no
C3 . O4 . C5 . 60.03(13) yes
C3 . C5 . O4 . 60.15(14) yes
C3 . C5 . C6 . 107.96(18) yes
O4 . C5 . C6 . 113.58(17) yes
C3 . C5 . H51 . 122.7 no
O4 . C5 . H51 . 116.6 no
C6 . C5 . H51 . 121.0 no
C5 . C6 . N1 . 103.78(16) yes
C5 . C6 . C7 . 113.89(17) yes
N1 . C6 . C7 . 105.81(16) yes
C5 . C6 . H61 . 113.1 no
N1 . C6 . H61 . 110.2 no
C7 . C6 . H61 . 109.6 no
C6 . C7 . C8 . 104.88(16) yes
C6 . C7 . O10 . 108.57(16) yes
C8 . C7 . O10 . 113.82(16) yes
C6 . C7 . H71 . 110.0 no
C8 . C7 . H71 . 108.1 no
O10 . C7 . H71 . 111.2 no
C7 . C8 . C9 . 105.98(15) yes
C7 . C8 . O18 . 108.94(15) yes
C9 . C8 . O18 . 114.06(16) yes
C7 . C8 . H81 . 108.4 no
C9 . C8 . H81 . 108.6 no
O18 . C8 . H81 . 110.6 no
C8 . C9 . N1 . 107.08(16) yes
C8 . C9 . C26 . 113.05(17) yes
N1 . C9 . C26 . 107.83(17) yes
C8 . C9 . H91 . 108.1 no
N1 . C9 . H91 . 109.8 no
C26 . C9 . H91 . 110.9 no
C7 . O10 . C11 . 113.16(16) yes
O10 . C11 . C12 . 108.59(17) yes
O10 . C11 . H111 . 109.1 no
C12 . C11 . H111 . 111.9 no
O10 . C11 . H112 . 109.2 no
C12 . C11 . H112 . 108.1 no
H111 . C11 . H112 . 109.8 no
C11 . C12 . C13 . 120.3(2) yes
C11 . C12 . C17 . 121.6(2) yes
C13 . C12 . C17 . 118.0(2) yes
C12 . C13 . C14 . 121.7(2) yes
C12 . C13 . H131 . 118.9 no
C14 . C13 . H131 . 119.4 no
C13 . C14 . C15 . 119.7(3) yes
C13 . C14 . H141 . 119.9 no
C15 . C14 . H141 . 120.5 no
C14 . C15 . C16 . 119.0(3) yes
C14 . C15 . H151 . 118.3 no
C16 . C15 . H151 . 122.7 no
C15 . C16 . C17 . 121.1(2) yes
C15 . C16 . H161 . 120.9 no
C17 . C16 . H161 . 118.0 no
C12 . C17 . C16 . 120.5(2) yes
C12 . C17 . H171 . 118.7 no
C16 . C17 . H171 . 120.8 no
C8 . O18 . C19 . 112.94(15) yes
O18 . C19 . C20 . 110.44(17) yes
O18 . C19 . H191 . 109.9 no
C20 . C19 . H191 . 110.9 no
O18 . C19 . H192 . 107.2 no
C20 . C19 . H192 . 110.5 no
H191 . C19 . H192 . 107.7 no
C19 . C20 . C21 . 122.43(18) yes
C19 . C20 . C25 . 118.80(19) yes
C21 . C20 . C25 . 118.8(2) yes
C20 . C21 . C22 . 120.4(2) yes
C20 . C21 . H211 . 118.8 no
C22 . C21 . H211 . 120.9 no
C21 . C22 . C23 . 120.6(2) yes
C21 . C22 . H221 . 118.4 no
C23 . C22 . H221 . 121.0 no
C22 . C23 . C24 . 119.7(2) yes
C22 . C23 . H231 . 119.8 no
C24 . C23 . H231 . 120.6 no
C23 . C24 . C25 . 120.2(2) yes
C23 . C24 . H241 . 120.6 no
C25 . C24 . H241 . 119.1 no
C20 . C25 . C24 . 120.4(2) yes
C20 . C25 . H251 . 120.2 no
C24 . C25 . H251 . 119.4 no
C9 . C26 . O27 . 109.03(17) yes
C9 . C26 . H261 . 109.4 no
O27 . C26 . H261 . 111.6 no
C9 . C26 . H262 . 108.6 no
O27 . C26 . H262 . 109.9 no
H261 . C26 . H262 . 108.3 no
C26 . O27 . Si28 . 122.17(12) yes
O27 . Si28 . C29 . 109.69(11) yes
O27 . Si28 . C30 . 109.26(10) yes
C29 . Si28 . C30 . 109.82(15) yes
O27 . Si28 . C31 . 104.90(9) yes
C29 . Si28 . C31 . 112.42(13) yes
C30 . Si28 . C31 . 110.61(13) yes
Si28 . C29 . H291 . 110.7 no
Si28 . C29 . H292 . 110.6 no
H291 . C29 . H292 . 111.2 no
Si28 . C29 . H293 . 107.1 no
H291 . C29 . H293 . 108.0 no
H292 . C29 . H293 . 109.2 no
Si28 . C30 . H301 . 110.6 no
Si28 . C30 . H302 . 109.3 no
H301 . C30 . H302 . 109.2 no
Si28 . C30 . H303 . 107.8 no
H301 . C30 . H303 . 110.7 no
H302 . C30 . H303 . 109.3 no
Si28 . C31 . C32 . 108.88(17) yes
Si28 . C31 . C33 . 111.53(16) yes
C32 . C31 . C33 . 108.3(2) yes
Si28 . C31 . C34 . 109.28(16) yes
C32 . C31 . C34 . 108.6(2) yes
C33 . C31 . C34 . 110.2(2) yes
C31 . C32 . H321 . 108.3 no
C31 . C32 . H322 . 108.7 no
H321 . C32 . H322 . 109.8 no
C31 . C32 . H323 . 107.0 no
H321 . C32 . H323 . 111.0 no
H322 . C32 . H323 . 111.9 no
C31 . C33 . H331 . 111.7 no
C31 . C33 . H332 . 110.0 no
H331 . C33 . H332 . 109.0 no
C31 . C33 . H333 . 108.9 no
H331 . C33 . H333 . 108.3 no
H332 . C33 . H333 . 108.9 no
C31 . C34 . H341 . 109.9 no
C31 . C34 . H342 . 108.2 no
H341 . C34 . H342 . 110.4 no
C31 . C34 . H343 . 109.9 no
H341 . C34 . H343 . 109.4 no
H342 . C34 . H343 . 109.0 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N1 . C2 . 1.474(2) yes
N1 . C6 . 1.475(3) yes
N1 . C9 . 1.470(2) yes
C2 . C3 . 1.488(3) yes
C2 . H21 . 0.972 no
C2 . H22 . 0.978 no
C3 . O4 . 1.447(3) yes
C3 . C5 . 1.445(3) yes
C3 . H31 . 0.992 no
O4 . C5 . 1.442(2) yes
C5 . C6 . 1.501(3) yes
C5 . H51 . 0.984 no
C6 . C7 . 1.535(3) yes
C6 . H61 . 0.989 no
C7 . C8 . 1.521(3) yes
C7 . O10 . 1.428(2) yes
C7 . H71 . 0.982 no
C8 . C9 . 1.544(3) yes
C8 . O18 . 1.424(2) yes
C8 . H81 . 0.995 no
C9 . C26 . 1.513(3) yes
C9 . H91 . 0.987 no
O10 . C11 . 1.440(2) yes
C11 . C12 . 1.500(3) yes
C11 . H111 . 0.983 no
C11 . H112 . 0.989 no
C12 . C13 . 1.380(3) yes
C12 . C17 . 1.384(3) yes
C13 . C14 . 1.376(3) yes
C13 . H131 . 0.912 no
C14 . C15 . 1.389(4) yes
C14 . H141 . 0.977 no
C15 . C16 . 1.366(4) yes
C15 . H151 . 0.968 no
C16 . C17 . 1.381(3) yes
C16 . H161 . 0.949 no
C17 . H171 . 0.951 no
O18 . C19 . 1.419(2) yes
C19 . C20 . 1.502(3) yes
C19 . H191 . 0.994 no
C19 . H192 . 0.997 no
C20 . C21 . 1.380(3) yes
C20 . C25 . 1.382(3) yes
C21 . C22 . 1.378(3) yes
C21 . H211 . 0.968 no
C22 . C23 . 1.362(3) yes
C22 . H221 . 0.941 no
C23 . C24 . 1.374(4) yes
C23 . H231 . 0.931 no
C24 . C25 . 1.378(3) yes
C24 . H241 . 0.941 no
C25 . H251 . 0.966 no
C26 . O27 . 1.430(2) yes
C26 . H261 . 0.988 no
C26 . H262 . 0.990 no
O27 . Si28 . 1.6409(14) yes
Si28 . C29 . 1.850(3) yes
Si28 . C30 . 1.859(2) yes
Si28 . C31 . 1.872(2) yes
C29 . H291 . 0.979 no
C29 . H292 . 0.981 no
C29 . H293 . 0.988 no
C30 . H301 . 0.970 no
C30 . H302 . 0.967 no
C30 . H303 . 0.977 no
C31 . C32 . 1.543(3) yes
C31 . C33 . 1.515(3) yes
C31 . C34 . 1.519(4) yes
C32 . H321 . 0.984 no
C32 . H322 . 0.970 no
C32 . H323 . 0.988 no
C33 . H331 . 0.975 no
C33 . H332 . 0.971 no
C33 . H333 . 0.969 no
C34 . H341 . 0.973 no
C34 . H342 . 0.958 no
C34 . H343 . 0.985 no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
O4 C3 3.317(3) . 2_655 no
O4 C3 3.485(3) . 3_665 no
O10 C2 3.335(2) . 2_654 no
C3 C3 3.583(4) . 3_665 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Si28 O27 C26 C9 . . . . 176.0(1) no
O4 C3 C2 N1 . . . . -45.2(2) no
O4 C3 C5 C6 . . . . 107.4(2) no
O4 C5 C3 C2 . . . . -108.6(2) no
O4 C5 C6 N1 . . . . 47.4(2) no
O4 C5 C6 C7 . . . . 161.9(2) no
O10 C7 C6 N1 . . . . -149.2(2) no
O10 C7 C6 C5 . . . . 97.4(2) no
O10 C7 C8 O18 . . . . -106.1(2) no
O10 C7 C8 C9 . . . . 130.8(2) no
O10 C11 C12 C13 . . . . 62.5(3) no
O10 C11 C12 C17 . . . . -118.4(2) no
O18 C8 C7 C6 . . . . 135.4(2) no
O18 C8 C9 N1 . . . . -113.0(2) no
O18 C8 C9 C26 . . . . 128.4(2) no
O18 C19 C20 C21 . . . . 8.1(3) no
O18 C19 C20 C25 . . . . -171.7(2) no
O27 Si28 C31 C32 . . . . 61.5(2) no
O27 Si28 C31 C33 . . . . -179.1(2) no
O27 Si28 C31 C34 . . . . -57.0(2) no
O27 C26 C9 N1 . . . . -179.7(2) no
O27 C26 C9 C8 . . . . -61.5(2) no
N1 C2 C3 C5 . . . . 19.2(2) no
N1 C6 C5 C3 . . . . -17.2(2) no
N1 C6 C7 C8 . . . . -27.2(2) no
N1 C9 C8 C7 . . . . 6.8(2) no
C2 N1 C6 C5 . . . . 29.4(2) no
C2 N1 C6 C7 . . . . -90.8(2) no
C2 N1 C9 C8 . . . . 93.6(2) no
C2 N1 C9 C26 . . . . -144.4(2) no
C2 C3 O4 C5 . . . . 97.2(2) no
C2 C3 C5 C6 . . . . -1.2(2) no
C3 O4 C5 C6 . . . . -97.9(2) no
C3 C2 N1 C6 . . . . -30.3(2) no
C3 C2 N1 C9 . . . . -148.0(2) no
C3 C5 C6 C7 . . . . 97.4(2) no
C5 C6 N1 C9 . . . . 152.3(2) no
C5 C6 C7 C8 . . . . -140.6(2) no
C6 N1 C9 C8 . . . . -24.2(2) no
C6 N1 C9 C26 . . . . 97.8(2) no
C6 C7 O10 C11 . . . . -174.5(2) no
C6 C7 C8 C9 . . . . 12.3(2) no
C7 O10 C11 C12 . . . . -152.6(2) no
C7 C6 N1 C9 . . . . 32.1(2) no
C7 C8 O18 C19 . . . . 164.5(2) no
C7 C8 C9 C26 . . . . -111.8(2) no
C8 O18 C19 C20 . . . . -170.2(2) no
C8 C7 O10 C11 . . . . 69.1(2) no
C9 C8 O18 C19 . . . . -77.4(2) no
C11 C12 C13 C14 . . . . 178.5(2) no
C11 C12 C17 C16 . . . . -178.1(2) no
C12 C13 C14 C15 . . . . -0.3(4) no
C12 C17 C16 C15 . . . . -0.3(4) no
C13 C12 C17 C16 . . . . 1.1(3) no
C13 C14 C15 C16 . . . . 1.1(4) no
C14 C13 C12 C17 . . . . -0.8(3) no
C14 C15 C16 C17 . . . . -0.7(4) no
C19 C20 C21 C22 . . . . 179.9(2) no
C19 C20 C25 C24 . . . . -179.8(2) no
C20 C21 C22 C23 . . . . 0.2(4) no
C20 C25 C24 C23 . . . . -0.3(4) no
C21 C20 C25 C24 . . . . 0.3(4) no
C21 C22 C23 C24 . . . . -0.2(4) no
C22 C21 C20 C25 . . . . -0.3(3) no
C22 C23 C24 C25 . . . . 0.2(4) no
C26 O27 Si28 C29 . . . . -71.1(2) no
C26 O27 Si28 C30 . . . . 49.4(2) no
C26 O27 Si28 C31 . . . . 168.0(2) no
C29 Si28 C31 C32 . . . . -57.7(2) no
C29 Si28 C31 C33 . . . . 61.7(2) no
C29 Si28 C31 C34 . . . . -176.1(2) no
C30 Si28 C31 C32 . . . . 179.2(2) no
C30 Si28 C31 C33 . . . . -61.5(2) no
C30 Si28 C31 C34 . . . . 60.7(2) no
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30659137
2 PubChem 46178062
