#------------------------------------------------------------------------------
#$Date: 2025-03-04 21:32:27 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298163 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/36/1573692.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_1573692
loop_
_publ_author_name
'Seo, Seung Mo'
'Kim, Dongwook'
'Kim, Taewan'
'Han, Sunkyu'
_publ_section_title
;
 Total synthesis of (-)-flueggenine A and (-)-15'-epi-flueggenine
 D.
;
_journal_issue                   3
_journal_name_full               'Chemical science'
_journal_page_first              1216
_journal_page_last               1221
_journal_paper_doi               10.1039/d4sc07525k
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C24 H45 N O5 Si2'
_chemical_formula_sum            'C24 H45 N O5 Si2'
_chemical_formula_weight         483.79
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-09-23 deposited with the CCDC.	2024-12-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.8682(16)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.8112(3)
_cell_length_b                   9.0531(4)
_cell_length_c                   23.2935(10)
_cell_measurement_reflns_used    9987
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.98
_cell_measurement_theta_min      2.64
_cell_volume                     1428.81(11)
_computing_cell_refinement       'Bruker APEX4'
_computing_data_collection       'Bruker APEX4'
_computing_data_reduction        'Bruker APEX4'
_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'PHOTON II 14'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            28483
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.983
_diffrn_reflns_theta_min         2.637
_diffrn_source                   'IuS 3.0 Microfocus'
_exptl_absorpt_coefficient_mu    0.155
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.7152
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.125
_exptl_crystal_description       plate
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.212
_exptl_crystal_size_mid          0.162
_exptl_crystal_size_min          0.042
_refine_diff_density_max         0.262
_refine_diff_density_min         -0.162
_refine_diff_density_rms         0.037
_refine_ls_abs_structure_details
;
 Flack x determined using 2860 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.08(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         7574
_refine_ls_number_restraints     97
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0372
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0486P)²+0.0442P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0882
_refine_ls_wR_factor_ref         0.0902
_reflns_Friedel_coverage         0.881
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                6962
_reflns_number_total             7574
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc07525k2.cif
_cod_data_source_block           A23346O_004
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 1573690--1573694.cif.
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1573692
_shelx_shelxl_version_number     2019/3
_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.
;
_shelx_estimated_absorpt_t_min   0.968
_shelx_estimated_absorpt_t_max   0.994
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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_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
C1 C 0.2522(3) 0.6777(2) 0.22987(7) 0.0256(3) Uani 1 1 d . . . . .
H1A H 0.389904 0.647993 0.242332 0.031 Uiso 1 1 calc R U . . .
H1B H 0.248673 0.786875 0.227869 0.031 Uiso 1 1 calc R U . . .
C2 C 0.1210(3) 0.6269(2) 0.27521(8) 0.0304(4) Uani 1 1 d . . . . .
H2 H 0.155(5) 0.522(3) 0.2872(13) 0.046 Uiso 1 1 d . U . . .
C3 C -0.0930(3) 0.6363(3) 0.25341(10) 0.0383(5) Uani 1 1 d . . . . .
H3 H -0.186669 0.637413 0.280965 0.046 Uiso 1 1 calc R U . . .
C4 C -0.1604(3) 0.6432(3) 0.19767(10) 0.0359(4) Uani 1 1 d . . . . .
H4 H -0.298722 0.648501 0.187275 0.043 Uiso 1 1 calc R U . . .
C5 C -0.0274(3) 0.6430(2) 0.15184(8) 0.0276(4) Uani 1 1 d . . . . .
C6 C 0.1934(3) 0.61547(18) 0.16930(8) 0.0221(3) Uani 1 1 d . . . . .
C7 C 0.2228(3) 0.44512(19) 0.16561(9) 0.0279(4) Uani 1 1 d . U . . .
H7 H 0.147(5) 0.404(3) 0.1899(12) 0.042 Uiso 1 1 d . U . . .
C8 C 0.1647(10) 0.3853(10) 0.1059(3) 0.0377(12) Uani 0.700(10) 1 d . U P A 1
H8A H 0.070510 0.452137 0.083613 0.045 Uiso 0.700(10) 1 calc R U P A 1
H8B H 0.104289 0.286126 0.107657 0.045 Uiso 0.700(10) 1 calc R U P A 1
C9 C 0.3652(7) 0.3774(6) 0.07847(17) 0.0489(10) Uani 0.700(10) 1 d . U P A 1
H9A H 0.363773 0.295300 0.050355 0.059 Uiso 0.700(10) 1 calc R U P A 1
H9B H 0.390613 0.470993 0.058531 0.059 Uiso 0.700(10) 1 calc R U P A 1
C10 C 0.5192(17) 0.3517(9) 0.1283(5) 0.0403(16) Uani 0.700(10) 1 d . U P A 1
H10A H 0.556634 0.246007 0.130787 0.048 Uiso 0.700(10) 1 calc R U P A 1
H10B H 0.638735 0.410968 0.123776 0.048 Uiso 0.700(10) 1 calc R U P A 1
C8B C 0.202(3) 0.386(3) 0.0987(8) 0.0366(18) Uani 0.300(10) 1 d . U P A 2
H8C H 0.087826 0.318363 0.091897 0.044 Uiso 0.300(10) 1 calc R U P A 2
H8D H 0.180979 0.470492 0.071744 0.044 Uiso 0.300(10) 1 calc R U P A 2
C9B C 0.3793(15) 0.3108(12) 0.0896(4) 0.0421(16) Uani 0.300(10) 1 d . U P A 2
H9C H 0.408776 0.321405 0.049009 0.051 Uiso 0.300(10) 1 calc R U P A 2
H9D H 0.369084 0.204440 0.098616 0.051 Uiso 0.300(10) 1 calc R U P A 2
C10B C 0.539(3) 0.3852(19) 0.1308(11) 0.031(3) Uani 0.300(10) 1 d . . P A 2
H10C H 0.657871 0.322059 0.138677 0.037 Uiso 0.300(10) 1 calc R U P A 2
H10D H 0.578146 0.482768 0.116417 0.037 Uiso 0.300(10) 1 calc R U P A 2
N11 N 0.4281(3) 0.39812(18) 0.18107(7) 0.0309(4) Uani 1 1 d . . . . .
O12 O 0.1545(3) 0.71806(18) 0.32525(6) 0.0382(4) Uani 1 1 d . . . . .
Si13 Si 0.27219(9) 0.66300(7) 0.38718(2) 0.03345(13) Uani 1 1 d . . . . .
C14 C 0.1678(5) 0.4856(3) 0.41040(12) 0.0544(7) Uani 1 1 d . . . . .
H14A H 0.232516 0.457981 0.448394 0.082 Uiso 1 1 calc R U . . .
H14B H 0.190070 0.408295 0.382358 0.082 Uiso 1 1 calc R U . . .
H14C H 0.025740 0.497141 0.412700 0.082 Uiso 1 1 calc R U . . .
C15 C 0.5367(4) 0.6328(3) 0.37834(13) 0.0508(6) Uani 1 1 d . . . . .
H15A H 0.606603 0.602838 0.415373 0.076 Uiso 1 1 calc R U . . .
H15B H 0.594236 0.724544 0.365307 0.076 Uiso 1 1 calc R U . . .
H15C H 0.548957 0.554986 0.349673 0.076 Uiso 1 1 calc R U . . .
C16 C 0.2344(4) 0.8182(4) 0.43844(10) 0.0465(6) Uani 1 1 d . . . . .
C17 C 0.3298(7) 0.7794(5) 0.49915(13) 0.0813(12) Uani 1 1 d . . . . .
H17A H 0.307580 0.860107 0.525757 0.122 Uiso 1 1 calc R U . . .
H17B H 0.471984 0.764850 0.498075 0.122 Uiso 1 1 calc R U . . .
H17C H 0.270822 0.688371 0.512379 0.122 Uiso 1 1 calc R U . . .
C18 C 0.0138(5) 0.8448(5) 0.44073(15) 0.0773(12) Uani 1 1 d . . . . .
H18A H -0.005077 0.927050 0.466957 0.116 Uiso 1 1 calc R U . . .
H18B H -0.047224 0.755432 0.454699 0.116 Uiso 1 1 calc R U . . .
H18C H -0.047886 0.868911 0.402002 0.116 Uiso 1 1 calc R U . . .
C19 C 0.3260(7) 0.9603(4) 0.41775(16) 0.0726(10) Uani 1 1 d . . . . .
H19A H 0.299509 1.041776 0.443556 0.109 Uiso 1 1 calc R U . . .
H19B H 0.268295 0.983002 0.378468 0.109 Uiso 1 1 calc R U . . .
H19C H 0.468880 0.947143 0.417956 0.109 Uiso 1 1 calc R U . . .
O20 O -0.0900(2) 0.6609(2) 0.10153(7) 0.0396(3) Uani 1 1 d . . . . .
O21 O 0.3130(2) 0.68209(14) 0.13059(5) 0.0245(3) Uani 1 1 d . . . . .
Si22 Si 0.28412(9) 0.82402(6) 0.08576(2) 0.02922(12) Uani 1 1 d . . . . .
C23 C 0.5362(4) 0.9032(3) 0.08630(12) 0.0425(5) Uani 1 1 d . . . . .
H23A H 0.534420 0.983332 0.057950 0.064 Uiso 1 1 calc R U . . .
H23B H 0.627820 0.826061 0.076423 0.064 Uiso 1 1 calc R U . . .
H23C H 0.579053 0.942091 0.124818 0.064 Uiso 1 1 calc R U . . .
C24 C 0.1994(5) 0.7634(4) 0.01106(11) 0.0582(8) Uani 1 1 d . . . . .
H24A H 0.209661 0.846000 -0.015648 0.087 Uiso 1 1 calc R U . . .
H24B H 0.061753 0.730677 0.009260 0.087 Uiso 1 1 calc R U . . .
H24C H 0.282148 0.681484 0.000203 0.087 Uiso 1 1 calc R U . . .
C25 C 0.1199(5) 0.9697(3) 0.11117(17) 0.0612(9) Uani 1 1 d . . . . .
H25A H 0.117966 1.055070 0.085270 0.092 Uiso 1 1 calc R U . . .
H25B H 0.169526 1.000061 0.150358 0.092 Uiso 1 1 calc R U . . .
H25C H -0.014173 0.930383 0.111227 0.092 Uiso 1 1 calc R U . . .
C26 C 0.4769(3) 0.3296(2) 0.23252(8) 0.0306(4) Uani 1 1 d . . . . .
O27 O 0.3746(3) 0.3293(2) 0.27237(6) 0.0409(4) Uani 1 1 d . . . . .
O28 O 0.6560(3) 0.26557(18) 0.23340(7) 0.0386(4) Uani 1 1 d . . . . .
C29 C 0.7215(3) 0.1560(2) 0.27815(10) 0.0355(4) Uani 1 1 d . . . . .
C30 C 0.7424(6) 0.2242(3) 0.33777(13) 0.0632(9) Uani 1 1 d . . . . .
H30A H 0.796509 0.150865 0.366015 0.095 Uiso 1 1 calc R U . . .
H30B H 0.612616 0.256663 0.347549 0.095 Uiso 1 1 calc R U . . .
H30C H 0.831499 0.309310 0.338349 0.095 Uiso 1 1 calc R U . . .
C31 C 0.5766(5) 0.0285(3) 0.27450(13) 0.0483(6) Uani 1 1 d . . . . .
H31A H 0.628351 -0.050990 0.300320 0.073 Uiso 1 1 calc R U . . .
H31B H 0.557926 -0.008406 0.234760 0.073 Uiso 1 1 calc R U . . .
H31C H 0.449737 0.062370 0.286052 0.073 Uiso 1 1 calc R U . . .
C32 C 0.9179(5) 0.1062(4) 0.25961(16) 0.0587(8) Uani 1 1 d . . . . .
H32A H 0.970833 0.025639 0.284717 0.088 Uiso 1 1 calc R U . . .
H32B H 1.010668 0.189178 0.262542 0.088 Uiso 1 1 calc R U . . .
H32C H 0.899025 0.071394 0.219581 0.088 Uiso 1 1 calc R U . . .
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'
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
C2 C1 C6 114.25(16) . . ?
C2 C1 H1A 108.7 . . ?
C6 C1 H1A 108.7 . . ?
C2 C1 H1B 108.7 . . ?
C6 C1 H1B 108.7 . . ?
H1A C1 H1B 107.6 . . ?
O12 C2 C3 108.26(17) . . ?
O12 C2 C1 109.63(17) . . ?
C3 C2 C1 111.61(17) . . ?
O12 C2 H2 107.8(17) . . ?
C3 C2 H2 109.6(18) . . ?
C1 C2 H2 109.8(18) . . ?
C4 C3 C2 124.00(18) . . ?
C4 C3 H3 118.0 . . ?
C2 C3 H3 118.0 . . ?
C3 C4 C5 122.10(19) . . ?
C3 C4 H4 118.9 . . ?
C5 C4 H4 118.9 . . ?
O20 C5 C4 121.24(19) . . ?
O20 C5 C6 120.90(17) . . ?
C4 C5 C6 117.85(17) . . ?
O21 C6 C1 108.51(14) . . ?
O21 C6 C5 112.02(15) . . ?
C1 C6 C5 109.88(15) . . ?
O21 C6 C7 107.59(15) . . ?
C1 C6 C7 113.02(15) . . ?
C5 C6 C7 105.84(15) . . ?
N11 C7 C8 106.0(3) . . ?
N11 C7 C6 113.37(16) . . ?
C8 C7 C6 112.6(4) . . ?
N11 C7 C8B 97.2(7) . . ?
C6 C7 C8B 112.1(8) . . ?
N11 C7 H7 109(2) . . ?
C8 C7 H7 108.9(19) . . ?
C6 C7 H7 106.9(19) . . ?
C8B C7 H7 118(2) . . ?
C7 C8 C9 103.6(5) . . ?
C7 C8 H8A 111.0 . . ?
C9 C8 H8A 111.0 . . ?
C7 C8 H8B 111.0 . . ?
C9 C8 H8B 111.0 . . ?
H8A C8 H8B 109.0 . . ?
C10 C9 C8 105.1(6) . . ?
C10 C9 H9A 110.7 . . ?
C8 C9 H9A 110.7 . . ?
C10 C9 H9B 110.7 . . ?
C8 C9 H9B 110.7 . . ?
H9A C9 H9B 108.8 . . ?
N11 C10 C9 106.1(7) . . ?
N11 C10 H10A 110.5 . . ?
C9 C10 H10A 110.5 . . ?
N11 C10 H10B 110.5 . . ?
C9 C10 H10B 110.5 . . ?
H10A C10 H10B 108.7 . . ?
C9B C8B C7 107.8(13) . . ?
C9B C8B H8C 110.1 . . ?
C7 C8B H8C 110.1 . . ?
C9B C8B H8D 110.1 . . ?
C7 C8B H8D 110.1 . . ?
H8C C8B H8D 108.5 . . ?
C8B C9B C10B 104.9(13) . . ?
C8B C9B H9C 110.8 . . ?
C10B C9B H9C 110.8 . . ?
C8B C9B H9D 110.8 . . ?
C10B C9B H9D 110.8 . . ?
H9C C9B H9D 108.8 . . ?
N11 C10B C9B 98.2(13) . . ?
N11 C10B H10C 112.1 . . ?
C9B C10B H10C 112.1 . . ?
N11 C10B H10D 112.1 . . ?
C9B C10B H10D 112.1 . . ?
H10C C10B H10D 109.8 . . ?
C26 N11 C10B 124.7(9) . . ?
C26 N11 C7 119.21(17) . . ?
C10B N11 C7 112.6(9) . . ?
C26 N11 C10 120.8(4) . . ?
C7 N11 C10 110.2(4) . . ?
C2 O12 Si13 124.12(14) . . ?
O12 Si13 C15 109.72(12) . . ?
O12 Si13 C14 110.38(12) . . ?
C15 Si13 C14 108.05(14) . . ?
O12 Si13 C16 104.08(11) . . ?
C15 Si13 C16 112.26(13) . . ?
C14 Si13 C16 112.32(14) . . ?
Si13 C14 H14A 109.5 . . ?
Si13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si13 C15 H15A 109.5 . . ?
Si13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C18 C16 C19 108.2(3) . . ?
C18 C16 C17 109.2(3) . . ?
C19 C16 C17 109.6(3) . . ?
C18 C16 Si13 109.8(2) . . ?
C19 C16 Si13 110.00(18) . . ?
C17 C16 Si13 110.0(2) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C6 O21 Si22 134.11(12) . . ?
O21 Si22 C24 111.52(12) . . ?
O21 Si22 C23 104.18(9) . . ?
C24 Si22 C23 108.56(14) . . ?
O21 Si22 C25 112.67(11) . . ?
C24 Si22 C25 111.54(17) . . ?
C23 Si22 C25 107.98(13) . . ?
Si22 C23 H23A 109.5 . . ?
Si22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si22 C24 H24A 109.5 . . ?
Si22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si22 C25 H25A 109.5 . . ?
Si22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O27 C26 O28 125.10(19) . . ?
O27 C26 N11 124.5(2) . . ?
O28 C26 N11 110.39(17) . . ?
C26 O28 C29 120.51(17) . . ?
O28 C29 C30 111.58(19) . . ?
O28 C29 C32 102.18(19) . . ?
C30 C29 C32 112.4(2) . . ?
O28 C29 C31 108.92(19) . . ?
C30 C29 C31 111.2(2) . . ?
C32 C29 C31 110.2(2) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
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
C1 C2 1.523(3) . ?
C1 C6 1.534(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 O12 1.427(2) . ?
C2 C3 1.496(3) . ?
C2 H2 1.01(3) . ?
C3 C4 1.334(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.469(3) . ?
C4 H4 0.9500 . ?
C5 O20 1.216(2) . ?
C5 C6 1.538(3) . ?
C6 O21 1.411(2) . ?
C6 C7 1.559(2) . ?
C7 N11 1.471(3) . ?
C7 C8 1.507(8) . ?
C7 C8B 1.640(19) . ?
C7 H7 0.89(3) . ?
C8 C9 1.567(8) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.501(12) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 N11 1.493(13) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C8B C9B 1.42(2) . ?
C8B H8C 0.9900 . ?
C8B H8D 0.9900 . ?
C9B C10B 1.53(2) . ?
C9B H9C 0.9900 . ?
C9B H9D 0.9900 . ?
C10B N11 1.46(3) . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
N11 C26 1.360(2) . ?
O12 Si13 1.6542(17) . ?
Si13 C15 1.854(3) . ?
Si13 C14 1.859(3) . ?
Si13 C16 1.879(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C18 1.528(4) . ?
C16 C19 1.529(5) . ?
C16 C17 1.536(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
O21 Si22 1.6548(13) . ?
Si22 C24 1.859(3) . ?
Si22 C23 1.859(3) . ?
Si22 C25 1.864(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 O27 1.216(3) . ?
C26 O28 1.349(3) . ?
O28 C29 1.474(2) . ?
C29 C30 1.513(3) . ?
C29 C32 1.516(4) . ?
C29 C31 1.516(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 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
C6 C1 C2 O12 -165.23(16) . . . . ?
C6 C1 C2 C3 -45.3(2) . . . . ?
O12 C2 C3 C4 140.0(2) . . . . ?
C1 C2 C3 C4 19.3(3) . . . . ?
C2 C3 C4 C5 -0.3(4) . . . . ?
C3 C4 C5 O20 -174.2(2) . . . . ?
C3 C4 C5 C6 7.3(3) . . . . ?
C2 C1 C6 O21 174.15(15) . . . . ?
C2 C1 C6 C5 51.4(2) . . . . ?
C2 C1 C6 C7 -66.6(2) . . . . ?
O20 C5 C6 O21 28.8(3) . . . . ?
C4 C5 C6 O21 -152.61(16) . . . . ?
O20 C5 C6 C1 149.5(2) . . . . ?
C4 C5 C6 C1 -31.9(2) . . . . ?
O20 C5 C6 C7 -88.2(2) . . . . ?
C4 C5 C6 C7 90.42(19) . . . . ?
O21 C6 C7 N11 60.1(2) . . . . ?
C1 C6 C7 N11 -59.7(2) . . . . ?
C5 C6 C7 N11 180.00(15) . . . . ?
O21 C6 C7 C8 -60.2(3) . . . . ?
C1 C6 C7 C8 -179.9(3) . . . . ?
C5 C6 C7 C8 59.7(3) . . . . ?
O21 C6 C7 C8B -48.8(7) . . . . ?
C1 C6 C7 C8B -168.6(7) . . . . ?
C5 C6 C7 C8B 71.1(7) . . . . ?
N11 C7 C8 C9 -28.1(6) . . . . ?
C6 C7 C8 C9 96.3(5) . . . . ?
C7 C8 C9 C10 29.6(7) . . . . ?
C8 C9 C10 N11 -19.7(8) . . . . ?
N11 C7 C8B C9B 4.3(14) . . . . ?
C6 C7 C8B C9B 123.2(12) . . . . ?
C7 C8B C9B C10B -29.1(19) . . . . ?
C8B C9B C10B N11 41.8(17) . . . . ?
C9B C10B N11 C26 116.6(10) . . . . ?
C9B C10B N11 C7 -42.0(12) . . . . ?
C8 C7 N11 C26 -129.4(4) . . . . ?
C6 C7 N11 C26 106.7(2) . . . . ?
C8B C7 N11 C26 -135.4(8) . . . . ?
C6 C7 N11 C10B -93.4(7) . . . . ?
C8B C7 N11 C10B 24.5(10) . . . . ?
C8 C7 N11 C10 16.8(5) . . . . ?
C6 C7 N11 C10 -107.1(4) . . . . ?
C9 C10 N11 C26 147.9(4) . . . . ?
C9 C10 N11 C7 2.3(7) . . . . ?
C3 C2 O12 Si13 130.06(17) . . . . ?
C1 C2 O12 Si13 -107.97(18) . . . . ?
C2 O12 Si13 C15 68.2(2) . . . . ?
C2 O12 Si13 C14 -50.8(2) . . . . ?
C2 O12 Si13 C16 -171.48(18) . . . . ?
O12 Si13 C16 C18 57.5(3) . . . . ?
C15 Si13 C16 C18 176.1(2) . . . . ?
C14 Si13 C16 C18 -61.9(3) . . . . ?
O12 Si13 C16 C19 -61.5(3) . . . . ?
C15 Si13 C16 C19 57.1(3) . . . . ?
C14 Si13 C16 C19 179.1(2) . . . . ?
O12 Si13 C16 C17 177.7(2) . . . . ?
C15 Si13 C16 C17 -63.7(3) . . . . ?
C14 Si13 C16 C17 58.3(3) . . . . ?
C1 C6 O21 Si22 -96.54(19) . . . . ?
C5 C6 O21 Si22 25.0(2) . . . . ?
C7 C6 O21 Si22 140.86(15) . . . . ?
C6 O21 Si22 C24 -96.22(19) . . . . ?
C6 O21 Si22 C23 146.88(18) . . . . ?
C6 O21 Si22 C25 30.1(2) . . . . ?
C10B N11 C26 O27 -172.8(9) . . . . ?
C7 N11 C26 O27 -15.5(3) . . . . ?
C10 N11 C26 O27 -158.0(5) . . . . ?
C10B N11 C26 O28 8.7(9) . . . . ?
C7 N11 C26 O28 165.97(17) . . . . ?
C10 N11 C26 O28 23.4(5) . . . . ?
O27 C26 O28 C29 16.0(3) . . . . ?
N11 C26 O28 C29 -165.47(19) . . . . ?
C26 O28 C29 C30 -64.2(3) . . . . ?
C26 O28 C29 C32 175.5(2) . . . . ?
C26 O28 C29 C31 58.9(3) . . . . ?
