#------------------------------------------------------------------------------
#$Date: 2023-06-05 06:44:04 +0300 (Mon, 05 Jun 2023) $
#$Revision: 284197 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/15/7131576.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_7131576
loop_
_publ_author_name
'Schifferer, Lukas'
'Hoppmann, Leon'
'Groeters, Robin'
'Mück-Lichtenfeld, Christian'
'Daniliuc, Constantin G.'
'García Mancheño, Olga'
_publ_section_title
;
 Divergent access to fused N-heterocycle-thiazolines by
 solvent-dependent reaction of isoquinolinium thiolates with silylketene
 acetals.
;
_journal_issue                   40
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              6032
_journal_page_last               6035
_journal_paper_doi               10.1039/d3cc00781b
_journal_volume                  59
_journal_year                    2023
_chemical_formula_sum            'C24 H33 N O8 S Si'
_chemical_formula_weight         523.66
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           'APEX4 v2021.4-0'
_audit_update_record
;
2022-04-05 deposited with the CCDC.	2023-04-19 downloaded from the CCDC.
;
_cell_angle_alpha                105.403(3)
_cell_angle_beta                 96.905(3)
_cell_angle_gamma                95.290(3)
_cell_formula_units_Z            2
_cell_length_a                   8.3042(4)
_cell_length_b                   11.0182(5)
_cell_length_c                   14.6172(7)
_cell_measurement_reflns_used    5299
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      66.5562
_cell_measurement_theta_min      3.1722
_cell_volume                     1269.23(11)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_collection       'Bruker APEX4 v2021.4-0 Photon III'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1242)'
_computing_publication_material  'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'Bruker D8 Venture Photon III'
_diffrn_measurement_device_type  'single crystal diffractometer'
_diffrn_measurement_method       'phi/omega scans'
_diffrn_radiation_monochromator  'MX mirror'
_diffrn_radiation_probe          'single crystal'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1479
_diffrn_reflns_av_unetI/netI     0.0930
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23665
_diffrn_reflns_theta_full        66.83
_diffrn_reflns_theta_max         66.83
_diffrn_reflns_theta_min         3.17
_diffrn_source                   'Cu ImS'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'micro focus tube'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    2.005
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10. doi:10.1107/S1600576714022985
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.113
_exptl_crystal_size_mid          0.079
_exptl_crystal_size_min          0.043
_refine_diff_density_max         0.364
_refine_diff_density_min         -0.603
_refine_ls_extinction_coef       0.0026(5)
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4482
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1022
_refine_ls_R_factor_gt           0.0627
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0712P)²+1.5075P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1467
_refine_ls_wR_factor_ref         0.1710
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3025
_reflns_number_total             4482
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc00781b2.cif
_cod_data_source_block           gar10289
_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 7131576.cif.
;
_cod_database_code               7131576
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S S1 0.32634(11) 0.62038(9) 0.37865(7) 0.0235(3) Uani d . . . 1 . .
Si Si1 0.84330(13) 0.26058(10) 0.12972(8) 0.0249(3) Uani d . . . 1 . .
N N1 0.6248(4) 0.5751(3) 0.4339(2) 0.0229(7) Uani d . . . 1 . .
O O1 0.6925(3) 0.3353(2) 0.17328(19) 0.0237(6) Uani d . . . 1 . .
O O2 0.5574(3) 0.2573(2) 0.2801(2) 0.0251(6) Uani d . . . 1 . .
O O3 0.3009(3) 0.6739(3) 0.2991(2) 0.0284(7) Uani d . . . 1 . .
O O4 0.1855(3) 0.5606(3) 0.4062(2) 0.0269(7) Uani d . . . 1 . .
O O5 0.2399(4) 0.8528(3) 0.5149(2) 0.0328(7) Uani d . . . 1 . .
O O6 0.4959(3) 0.9249(2) 0.5964(2) 0.0273(6) Uani d . . . 1 . .
O O7 0.7955(4) 0.7435(3) 0.6310(2) 0.0290(7) Uani d . . . 1 . .
O O8 0.8018(3) 0.8700(2) 0.5324(2) 0.0264(6) Uani d . . . 1 . .
C C1 0.7823(5) 0.5578(4) 0.3938(3) 0.0239(9) Uani d . . . 1 . .
H H1 0.879265 0.593982 0.444710 0.029000 Uiso calc U . R 1 . .
C C2 0.4805(5) 0.5103(4) 0.3623(3) 0.0226(8) Uani d . . . 1 . .
H H2 0.438246 0.431427 0.377910 0.027000 Uiso calc U . R 1 . .
C C3 0.5315(5) 0.4729(4) 0.2625(3) 0.0221(8) Uani d . . . 1 . .
H H3 0.434365 0.443108 0.210964 0.026000 Uiso calc U . R 1 . .
C C4 0.6408(5) 0.5809(4) 0.2467(3) 0.0228(8) Uani d . . . 1 . .
C C5 0.6196(5) 0.6312(4) 0.1697(3) 0.0262(9) Uani d . . . 1 . .
H H5 0.523970 0.603716 0.123031 0.031000 Uiso calc U . R 1 . .
C C6 0.7403(5) 0.7231(4) 0.1611(3) 0.0298(9) Uani d . . . 1 . .
H H6 0.727824 0.757155 0.107787 0.036000 Uiso calc U . R 1 . .
C C7 0.8774(5) 0.7642(4) 0.2298(3) 0.0281(9) Uani d . . . 1 . .
H H7 0.958686 0.826686 0.223382 0.034000 Uiso calc U . R 1 . .
C C8 0.8983(5) 0.7157(4) 0.3081(3) 0.0238(9) Uani d . . . 1 . .
H H8 0.992849 0.744496 0.355437 0.029000 Uiso calc U . R 1 . .
C C9 0.7782(5) 0.6240(4) 0.3161(3) 0.0237(9) Uani d . . . 1 . .
C C10 0.7808(5) 0.4157(4) 0.3501(3) 0.0240(9) Uani d . . . 1 . .
H H10A 0.764536 0.370529 0.399193 0.029000 Uiso calc U . R 1 . .
H H10B 0.887300 0.399189 0.328585 0.029000 Uiso calc U . R 1 . .
C C11 0.6416(5) 0.3654(4) 0.2638(3) 0.0246(9) Uani d . . . 1 . .
C C12 0.8550(6) 0.1148(4) 0.1704(3) 0.0335(10) Uani d . . . 1 . .
H H12A 0.864320 0.137265 0.240513 0.050000 Uiso calc U . R 1 . .
H H12B 0.951029 0.075570 0.150320 0.050000 Uiso calc U . R 1 . .
H H12C 0.755916 0.054669 0.141755 0.050000 Uiso calc U . R 1 . .
C C13 1.0427(5) 0.3654(5) 0.1669(4) 0.0365(11) Uani d . . . 1 . .
H H13A 1.025194 0.452485 0.167815 0.055000 Uiso calc U . R 1 . .
H H13B 1.117340 0.335124 0.121252 0.055000 Uiso calc U . R 1 . .
H H13C 1.090387 0.363875 0.231169 0.055000 Uiso calc U . R 1 . .
C C14 0.7820(5) 0.2235(4) -0.0045(3) 0.0252(9) Uani d . . . 1 . .
C C15 0.5998(5) 0.1707(4) -0.0337(3) 0.0317(10) Uani d . . . 1 . .
H H15A 0.571170 0.150289 -0.103623 0.048000 Uiso calc U . R 1 . .
H H15B 0.533600 0.234441 -0.002960 0.048000 Uiso calc U . R 1 . .
H H15C 0.578338 0.093693 -0.013294 0.048000 Uiso calc U . R 1 . .
C C16 0.8812(6) 0.1226(4) -0.0561(3) 0.0337(10) Uani d . . . 1 . .
H H16A 0.862445 0.045987 -0.034854 0.051000 Uiso calc U . R 1 . .
H H16B 0.997880 0.155674 -0.040759 0.051000 Uiso calc U . R 1 . .
H H16C 0.846747 0.101895 -0.125550 0.051000 Uiso calc U . R 1 . .
C C17 0.8138(6) 0.3446(4) -0.0367(3) 0.0320(10) Uani d . . . 1 . .
H H17A 0.776539 0.325536 -0.105782 0.048000 Uiso calc U . R 1 . .
H H17B 0.931177 0.375172 -0.022872 0.048000 Uiso calc U . R 1 . .
H H17C 0.753898 0.410213 -0.001871 0.048000 Uiso calc U . R 1 . .
C C18 0.4269(5) 0.1865(4) 0.2058(3) 0.0314(10) Uani d . . . 1 . .
H H18A 0.341884 0.240603 0.198287 0.047000 Uiso calc U . R 1 . .
H H18B 0.380061 0.112410 0.223437 0.047000 Uiso calc U . R 1 . .
H H18C 0.469991 0.158153 0.145216 0.047000 Uiso calc U . R 1 . .
C C19 0.6022(5) 0.6932(4) 0.4871(3) 0.0231(8) Uani d . . . 1 . .
C C20 0.4507(5) 0.7296(4) 0.4765(3) 0.0244(9) Uani d . . . 1 . .
C C21 0.3832(5) 0.8407(4) 0.5303(3) 0.0258(9) Uani d . . . 1 . .
C C22 0.4333(6) 1.0323(4) 0.6550(3) 0.0301(10) Uani d . . . 1 . .
H H22A 0.361917 1.068711 0.613878 0.045000 Uiso calc U . R 1 . .
H H22B 0.524664 1.096578 0.690852 0.045000 Uiso calc U . R 1 . .
H H22C 0.370698 1.004384 0.700172 0.045000 Uiso calc U . R 1 . .
C C23 0.7451(5) 0.7706(4) 0.5593(3) 0.0234(9) Uani d . . . 1 . .
C C24 0.9212(5) 0.9622(4) 0.6037(3) 0.0330(10) Uani d . . . 1 . .
H H24A 0.878028 0.985790 0.664654 0.049000 Uiso calc U . R 1 . .
H H24B 0.943548 1.037886 0.581832 0.049000 Uiso calc U . R 1 . .
H H24C 1.022689 0.925087 0.612880 0.049000 Uiso calc U . R 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O3 S1 O4 . . 118.15(17) ?
O3 S1 C20 . . 110.35(18) ?
O4 S1 C20 . . 112.40(19) ?
O3 S1 C2 . . 111.37(18) ?
O4 S1 C2 . . 108.87(17) ?
C20 S1 C2 . . 92.83(18) ?
O1 Si1 C12 . . 109.56(18) ?
O1 Si1 C13 . . 111.40(19) ?
C12 Si1 C13 . . 110.5(2) ?
O1 Si1 C14 . . 103.18(17) ?
C12 Si1 C14 . . 112.5(2) ?
C13 Si1 C14 . . 109.6(2) ?
C19 N1 C2 . . 112.9(3) ?
C19 N1 C1 . . 119.2(3) ?
C2 N1 C1 . . 112.1(3) ?
C11 O1 Si1 . . 133.5(2) ?
C11 O2 C18 . . 116.4(3) ?
C21 O6 C22 . . 115.3(3) ?
C23 O8 C24 . . 115.1(3) ?
C9 C1 N1 . . 106.1(3) ?
C9 C1 C10 . . 109.8(3) ?
N1 C1 C10 . . 107.0(3) ?
C9 C1 H1 . . 111.300000 ?
N1 C1 H1 . . 111.300000 ?
C10 C1 H1 . . 111.300000 ?
N1 C2 C3 . . 109.3(3) ?
N1 C2 S1 . . 105.5(2) ?
C3 C2 S1 . . 116.0(3) ?
N1 C2 H2 . . 108.600000 ?
C3 C2 H2 . . 108.600000 ?
S1 C2 H2 . . 108.600000 ?
C4 C3 C2 . . 110.9(3) ?
C4 C3 C11 . . 105.7(3) ?
C2 C3 C11 . . 105.3(3) ?
C4 C3 H3 . . 111.500000 ?
C2 C3 H3 . . 111.500000 ?
C11 C3 H3 . . 111.500000 ?
C5 C4 C9 . . 120.1(4) ?
C5 C4 C3 . . 126.4(4) ?
C9 C4 C3 . . 113.4(3) ?
C4 C5 C6 . . 119.3(4) ?
C4 C5 H5 . . 120.400000 ?
C6 C5 H5 . . 120.400000 ?
C7 C6 C5 . . 120.1(4) ?
C7 C6 H6 . . 119.900000 ?
C5 C6 H6 . . 119.900000 ?
C6 C7 C8 . . 120.9(4) ?
C6 C7 H7 . . 119.500000 ?
C8 C7 H7 . . 119.500000 ?
C7 C8 C9 . . 118.7(4) ?
C7 C8 H8 . . 120.600000 ?
C9 C8 H8 . . 120.600000 ?
C4 C9 C8 . . 120.8(4) ?
C4 C9 C1 . . 112.9(3) ?
C8 C9 C1 . . 126.2(4) ?
C1 C10 C11 . . 110.1(3) ?
C1 C10 H10A . . 109.600000 ?
C11 C10 H10A . . 109.600000 ?
C1 C10 H10B . . 109.600000 ?
C11 C10 H10B . . 109.600000 ?
H10A C10 H10B . . 108.200000 ?
O1 C11 O2 . . 111.0(3) ?
O1 C11 C10 . . 115.3(3) ?
O2 C11 C10 . . 105.0(3) ?
O1 C11 C3 . . 104.7(3) ?
O2 C11 C3 . . 112.8(3) ?
C10 C11 C3 . . 108.2(3) ?
Si1 C12 H12A . . 109.500000 ?
Si1 C12 H12B . . 109.500000 ?
H12A C12 H12B . . 109.500000 ?
Si1 C12 H12C . . 109.500000 ?
H12A C12 H12C . . 109.500000 ?
H12B C12 H12C . . 109.500000 ?
Si1 C13 H13A . . 109.500000 ?
Si1 C13 H13B . . 109.500000 ?
H13A C13 H13B . . 109.500000 ?
Si1 C13 H13C . . 109.500000 ?
H13A C13 H13C . . 109.500000 ?
H13B C13 H13C . . 109.500000 ?
C16 C14 C15 . . 107.9(3) ?
C16 C14 C17 . . 109.4(3) ?
C15 C14 C17 . . 108.9(3) ?
C16 C14 Si1 . . 109.8(3) ?
C15 C14 Si1 . . 110.8(3) ?
C17 C14 Si1 . . 110.0(3) ?
C14 C15 H15A . . 109.500000 ?
C14 C15 H15B . . 109.500000 ?
H15A C15 H15B . . 109.500000 ?
C14 C15 H15C . . 109.500000 ?
H15A C15 H15C . . 109.500000 ?
H15B C15 H15C . . 109.500000 ?
C14 C16 H16A . . 109.500000 ?
C14 C16 H16B . . 109.500000 ?
H16A C16 H16B . . 109.500000 ?
C14 C16 H16C . . 109.500000 ?
H16A C16 H16C . . 109.500000 ?
H16B C16 H16C . . 109.500000 ?
C14 C17 H17A . . 109.500000 ?
C14 C17 H17B . . 109.500000 ?
H17A C17 H17B . . 109.500000 ?
C14 C17 H17C . . 109.500000 ?
H17A C17 H17C . . 109.500000 ?
H17B C17 H17C . . 109.500000 ?
O2 C18 H18A . . 109.500000 ?
O2 C18 H18B . . 109.500000 ?
H18A C18 H18B . . 109.500000 ?
O2 C18 H18C . . 109.500000 ?
H18A C18 H18C . . 109.500000 ?
H18B C18 H18C . . 109.500000 ?
C20 C19 N1 . . 118.2(4) ?
C20 C19 C23 . . 124.3(4) ?
N1 C19 C23 . . 117.4(3) ?
C19 C20 C21 . . 131.1(4) ?
C19 C20 S1 . . 109.8(3) ?
C21 C20 S1 . . 119.0(3) ?
O5 C21 O6 . . 124.9(4) ?
O5 C21 C20 . . 121.8(4) ?
O6 C21 C20 . . 113.3(3) ?
O6 C22 H22A . . 109.500000 ?
O6 C22 H22B . . 109.500000 ?
H22A C22 H22B . . 109.500000 ?
O6 C22 H22C . . 109.500000 ?
H22A C22 H22C . . 109.500000 ?
H22B C22 H22C . . 109.500000 ?
O7 C23 O8 . . 126.5(4) ?
O7 C23 C19 . . 123.0(3) ?
O8 C23 C19 . . 110.5(3) ?
O8 C24 H24A . . 109.500000 ?
O8 C24 H24B . . 109.500000 ?
H24A C24 H24B . . 109.500000 ?
O8 C24 H24C . . 109.500000 ?
H24A C24 H24C . . 109.500000 ?
H24B C24 H24C . . 109.500000 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 O3 . 1.440(3) ?
S1 O4 . 1.440(3) ?
S1 C20 . 1.749(4) ?
S1 C2 . 1.836(4) ?
Si1 O1 . 1.660(3) ?
Si1 C12 . 1.862(4) ?
Si1 C13 . 1.862(5) ?
Si1 C14 . 1.889(4) ?
N1 C19 . 1.370(5) ?
N1 C2 . 1.479(5) ?
N1 C1 . 1.504(5) ?
O1 C11 . 1.402(5) ?
O2 C11 . 1.415(5) ?
O2 C18 . 1.440(5) ?
O5 C21 . 1.211(5) ?
O6 C21 . 1.348(5) ?
O6 C22 . 1.445(5) ?
O7 C23 . 1.203(5) ?
O8 C23 . 1.324(5) ?
O8 C24 . 1.451(5) ?
C1 C9 . 1.503(6) ?
C1 C10 . 1.524(5) ?
C1 H1 . 1.000000 ?
C2 C3 . 1.529(6) ?
C2 H2 . 1.000000 ?
C3 C4 . 1.513(5) ?
C3 C11 . 1.564(5) ?
C3 H3 . 1.000000 ?
C4 C5 . 1.382(6) ?
C4 C9 . 1.387(6) ?
C5 C6 . 1.399(6) ?
C5 H5 . 0.950000 ?
C6 C7 . 1.377(6) ?
C6 H6 . 0.950000 ?
C7 C8 . 1.386(6) ?
C7 H7 . 0.950000 ?
C8 C9 . 1.390(5) ?
C8 H8 . 0.950000 ?
C10 C11 . 1.548(6) ?
C10 H10A . 0.990000 ?
C10 H10B . 0.990000 ?
C12 H12A . 0.980000 ?
C12 H12B . 0.980000 ?
C12 H12C . 0.980000 ?
C13 H13A . 0.980000 ?
C13 H13B . 0.980000 ?
C13 H13C . 0.980000 ?
C14 C16 . 1.535(6) ?
C14 C15 . 1.536(6) ?
C14 C17 . 1.540(6) ?
C15 H15A . 0.980000 ?
C15 H15B . 0.980000 ?
C15 H15C . 0.980000 ?
C16 H16A . 0.980000 ?
C16 H16B . 0.980000 ?
C16 H16C . 0.980000 ?
C17 H17A . 0.980000 ?
C17 H17B . 0.980000 ?
C17 H17C . 0.980000 ?
C18 H18A . 0.980000 ?
C18 H18B . 0.980000 ?
C18 H18C . 0.980000 ?
C19 C20 . 1.358(6) ?
C19 C23 . 1.511(5) ?
C20 C21 . 1.468(6) ?
C22 H22A . 0.980000 ?
C22 H22B . 0.980000 ?
C22 H22C . 0.980000 ?
C24 H24A . 0.980000 ?
C24 H24B . 0.980000 ?
C24 H24C . 0.980000 ?
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
C12 Si1 O1 C11 . . . . 44.4(4) ?
C13 Si1 O1 C11 . . . . -78.1(4) ?
C14 Si1 O1 C11 . . . . 164.4(3) ?
C19 N1 C1 C9 . . . . -70.1(4) ?
C2 N1 C1 C9 . . . . 64.9(4) ?
C19 N1 C1 C10 . . . . 172.8(3) ?
C2 N1 C1 C10 . . . . -52.2(4) ?
C19 N1 C2 C3 . . . . 124.1(3) ?
C1 N1 C2 C3 . . . . -13.8(4) ?
C19 N1 C2 S1 . . . . -1.2(4) ?
C1 N1 C2 S1 . . . . -139.1(3) ?
O3 S1 C2 N1 . . . . 109.7(3) ?
O4 S1 C2 N1 . . . . -118.3(3) ?
C20 S1 C2 N1 . . . . -3.4(3) ?
O3 S1 C2 C3 . . . . -11.4(3) ?
O4 S1 C2 C3 . . . . 120.6(3) ?
C20 S1 C2 C3 . . . . -124.5(3) ?
N1 C2 C3 C4 . . . . -44.8(4) ?
S1 C2 C3 C4 . . . . 74.2(4) ?
N1 C2 C3 C11 . . . . 69.1(4) ?
S1 C2 C3 C11 . . . . -171.9(2) ?
C2 C3 C4 C5 . . . . -128.2(4) ?
C11 C3 C4 C5 . . . . 118.2(4) ?
C2 C3 C4 C9 . . . . 55.8(4) ?
C11 C3 C4 C9 . . . . -57.9(4) ?
C9 C4 C5 C6 . . . . 1.9(6) ?
C3 C4 C5 C6 . . . . -173.9(4) ?
C4 C5 C6 C7 . . . . -1.1(6) ?
C5 C6 C7 C8 . . . . 0.1(7) ?
C6 C7 C8 C9 . . . . 0.2(6) ?
C5 C4 C9 C8 . . . . -1.7(6) ?
C3 C4 C9 C8 . . . . 174.7(4) ?
C5 C4 C9 C1 . . . . -179.3(4) ?
C3 C4 C9 C1 . . . . -2.9(5) ?
C7 C8 C9 C4 . . . . 0.6(6) ?
C7 C8 C9 C1 . . . . 177.8(4) ?
N1 C1 C9 C4 . . . . -55.7(4) ?
C10 C1 C9 C4 . . . . 59.6(4) ?
N1 C1 C9 C8 . . . . 126.9(4) ?
C10 C1 C9 C8 . . . . -117.8(4) ?
C9 C1 C10 C11 . . . . -49.7(4) ?
N1 C1 C10 C11 . . . . 64.9(4) ?
Si1 O1 C11 O2 . . . . -76.3(4) ?
Si1 O1 C11 C10 . . . . 42.9(5) ?
Si1 O1 C11 C3 . . . . 161.7(3) ?
C18 O2 C11 O1 . . . . -50.7(4) ?
C18 O2 C11 C10 . . . . -175.9(3) ?
C18 O2 C11 C3 . . . . 66.5(4) ?
C1 C10 C11 O1 . . . . 107.0(4) ?
C1 C10 C11 O2 . . . . -130.5(3) ?
C1 C10 C11 C3 . . . . -9.9(4) ?
C4 C3 C11 O1 . . . . -60.4(4) ?
C2 C3 C11 O1 . . . . -177.9(3) ?
C4 C3 C11 O2 . . . . 178.8(3) ?
C2 C3 C11 O2 . . . . 61.3(4) ?
C4 C3 C11 C10 . . . . 63.0(4) ?
C2 C3 C11 C10 . . . . -54.4(4) ?
O1 Si1 C14 C16 . . . . -164.1(3) ?
C12 Si1 C14 C16 . . . . -46.2(3) ?
C13 Si1 C14 C16 . . . . 77.1(3) ?
O1 Si1 C14 C15 . . . . -45.0(3) ?
C12 Si1 C14 C15 . . . . 73.0(3) ?
C13 Si1 C14 C15 . . . . -163.8(3) ?
O1 Si1 C14 C17 . . . . 75.5(3) ?
C12 Si1 C14 C17 . . . . -166.6(3) ?
C13 Si1 C14 C17 . . . . -43.3(3) ?
C2 N1 C19 C20 . . . . 7.4(5) ?
C1 N1 C19 C20 . . . . 142.1(4) ?
C2 N1 C19 C23 . . . . -177.1(3) ?
C1 N1 C19 C23 . . . . -42.4(5) ?
N1 C19 C20 C21 . . . . 171.5(4) ?
C23 C19 C20 C21 . . . . -3.8(7) ?
N1 C19 C20 S1 . . . . -10.0(5) ?
C23 C19 C20 S1 . . . . 174.8(3) ?
O3 S1 C20 C19 . . . . -106.7(3) ?
O4 S1 C20 C19 . . . . 119.1(3) ?
C2 S1 C20 C19 . . . . 7.3(3) ?
O3 S1 C20 C21 . . . . 72.1(3) ?
O4 S1 C20 C21 . . . . -62.1(4) ?
C2 S1 C20 C21 . . . . -173.9(3) ?
C22 O6 C21 O5 . . . . 3.7(6) ?
C22 O6 C21 C20 . . . . -176.5(3) ?
C19 C20 C21 O5 . . . . -174.3(4) ?
S1 C20 C21 O5 . . . . 7.2(6) ?
C19 C20 C21 O6 . . . . 5.9(6) ?
S1 C20 C21 O6 . . . . -172.6(3) ?
C24 O8 C23 O7 . . . . -8.8(6) ?
C24 O8 C23 C19 . . . . 170.3(3) ?
C20 C19 C23 O7 . . . . 106.1(5) ?
N1 C19 C23 O7 . . . . -69.1(5) ?
C20 C19 C23 O8 . . . . -73.0(5) ?
N1 C19 C23 O8 . . . . 111.7(4) ?
