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#$Date: 2025-10-16 01:40:35 +0300 (Thu, 16 Oct 2025) $
#$Revision: 302870 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/60/1576018.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_1576018
loop_
_publ_author_name
'Nguyen, Hera Thao'
'Sbaraini, Nicolau'
'Bracegirdle, Joe'
'Smithers, Luke'
'Moggach, Stephen A.'
'Vuong, Daniel'
'Lacey, Ernest'
'Solomon, Peter S.'
'Haywood, Joel'
'Piggott, Andrew M.'
'Chooi, Yit-Heng'
_publ_section_title
;
 Heterologous expression of an in planta-upregulated gene cluster in the
 wheat pathogen Parastagonospora nodorum establishes the biosynthesis of
 methylene-bridged depsides
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D5SC05442G
_journal_year                    2025
_chemical_formula_moiety         'C40 H52 O6 S4 Si4'
_chemical_formula_sum            'C40 H52 O6 S4 Si4'
_chemical_formula_weight         869.41
_chemical_melting_point          348.0(5)
_chemical_name_systematic
octakis(3-(p-tolylthio)propyl)octasilsesquioxane
_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     dual
_audit_block_doi                 10.5517/ccdc.csd.cc1ptjst
_audit_creation_date             2017-07-11
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2017-09-11 deposited with the CCDC.	2025-10-14 downloaded from the CCDC.
;
_cell_angle_alpha                97.723(3)
_cell_angle_beta                 93.763(2)
_cell_angle_gamma                105.157(2)
_cell_formula_units_Z            2
_cell_length_a                   9.8628(6)
_cell_length_b                   14.8091(11)
_cell_length_c                   15.4382(11)
_cell_measurement_reflns_used    9657
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.19
_cell_measurement_theta_min      2.61
_cell_volume                     2144.7(3)
_computing_cell_refinement       'SAINT V8.35A (?, 2016)'
_computing_data_reduction        'SAINT V8.35A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker D8 VENTURE area detector'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_detector_type            'CMOS PHOTON100 area detector'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'HELIOS mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            77574
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         2.609
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.378
_exptl_absorpt_correction_T_max  0.4302
_exptl_absorpt_correction_T_min  0.3601
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1407 before and 0.0733 after correction. The Ratio of minimum to maximum transmission is 0.8371. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            ' colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_description       needle
_exptl_crystal_F_000             920
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: THF-methanol '
_exptl_crystal_size_max          0.99
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.545
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         9322
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0274
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0326P)²+1.3583P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0714
_refine_ls_wR_factor_ref         0.0730
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8656
_reflns_number_total             9322
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc05442g2.cif
_cod_data_source_block           mo_b0487_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value '347.5-348.5' was changed
to '348.0(5)' -- the average value was taken and precision was
estimated.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_database_code               1576018
_shelx_shelxl_version_number     2014/7
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C11(H11A,H11B), C12(H12A,H12B),
 C13(H13A,H13B), C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C31(H31A,H31B),
  C32(H32A,H32B), C33(H33A,H33B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C8(H8), C9(H9), C15(H15), C16(H16), C18(H18), C19(H19),
 C25(H25), C26(H26), C28(H28), C29(H29), C35(H35), C36(H36), C38(H38), C39(H39)
2.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C20(H20A,H20B,H20C), C30(H30A,H30B,H30C), C40(H40A,H40B,
 H40C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_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 0.82896(13) 0.17553(9) 0.35221(8) 0.0117(2) Uani 1 1 d . . . . .
H1A H 0.8758 0.2383 0.3875 0.014 Uiso 1 1 calc R . . . .
H1B H 0.9026 0.1424 0.3407 0.014 Uiso 1 1 calc R . . . .
C2 C 0.76313(13) 0.19024(9) 0.26417(8) 0.0138(2) Uani 1 1 d . . . . .
H2A H 0.7014 0.1287 0.2335 0.017 Uiso 1 1 calc R . . . .
H2B H 0.7032 0.2338 0.2757 0.017 Uiso 1 1 calc R . . . .
C3 C 0.87290(14) 0.23074(9) 0.20394(9) 0.0161(3) Uani 1 1 d . . . . .
H3A H 0.9374 0.2905 0.2361 0.019 Uiso 1 1 calc R . . . .
H3B H 0.8236 0.2465 0.1525 0.019 Uiso 1 1 calc R . . . .
C4 C 0.87514(14) 0.08501(9) 0.06701(9) 0.0150(2) Uani 1 1 d . . . . .
C5 C 0.93181(15) 0.09368(10) -0.01258(9) 0.0177(3) Uani 1 1 d . . . . .
H5 H 1.0188 0.1396 -0.0144 0.021 Uiso 1 1 calc R . . . .
C6 C 0.86219(15) 0.03582(10) -0.08931(9) 0.0191(3) Uani 1 1 d . . . . .
H6 H 0.9030 0.0422 -0.1430 0.023 Uiso 1 1 calc R . . . .
C7 C 0.73360(15) -0.03141(10) -0.08931(9) 0.0178(3) Uani 1 1 d . . . . .
C8 C 0.67556(15) -0.03783(10) -0.00988(10) 0.0210(3) Uani 1 1 d . . . . .
H8 H 0.5861 -0.0814 -0.0087 0.025 Uiso 1 1 calc R . . . .
C9 C 0.74572(15) 0.01829(10) 0.06780(9) 0.0194(3) Uani 1 1 d . . . . .
H9 H 0.7056 0.0113 0.1216 0.023 Uiso 1 1 calc R . . . .
C10 C 0.66364(17) -0.09715(11) -0.17276(10) 0.0239(3) Uani 1 1 d . . . . .
H10A H 0.6724 -0.0616 -0.2222 0.036 Uiso 1 1 calc GR . . . .
H10B H 0.5635 -0.1243 -0.1668 0.036 Uiso 1 1 calc GR . . . .
H10C H 0.7096 -0.1482 -0.1834 0.036 Uiso 1 1 calc GR . . . .
C11 C 0.45530(13) 0.30042(8) 0.52558(8) 0.0114(2) Uani 1 1 d . . . . .
H11A H 0.3573 0.2988 0.5373 0.014 Uiso 1 1 calc R . . . .
H11B H 0.5187 0.3396 0.5770 0.014 Uiso 1 1 calc R . . . .
C12 C 0.48826(14) 0.34971(9) 0.44510(9) 0.0154(2) Uani 1 1 d . . . . .
H12A H 0.4783 0.4148 0.4581 0.019 Uiso 1 1 calc R . . . .
H12B H 0.5879 0.3548 0.4349 0.019 Uiso 1 1 calc R . . . .
C13 C 0.39411(15) 0.29920(10) 0.36132(9) 0.0194(3) Uani 1 1 d . . . . .
H13A H 0.4095 0.2358 0.3459 0.023 Uiso 1 1 calc R . . . .
H13B H 0.4232 0.3352 0.3130 0.023 Uiso 1 1 calc R . . . .
C14 C 0.19762(14) 0.40366(10) 0.37171(9) 0.0192(3) Uani 1 1 d . . . . .
C15 C 0.21341(16) 0.44732(11) 0.29691(10) 0.0237(3) Uani 1 1 d . . . . .
H15 H 0.2352 0.4148 0.2446 0.028 Uiso 1 1 calc R . . . .
C16 C 0.19767(16) 0.53753(11) 0.29835(10) 0.0240(3) Uani 1 1 d . . . . .
H16 H 0.2104 0.5666 0.2471 0.029 Uiso 1 1 calc R . . . .
C17 C 0.16343(14) 0.58672(10) 0.37359(9) 0.0203(3) Uani 1 1 d . . . . .
C18 C 0.14957(15) 0.54285(11) 0.44792(9) 0.0218(3) Uani 1 1 d . . . . .
H18 H 0.1278 0.5753 0.5002 0.026 Uiso 1 1 calc R . . . .
C19 C 0.16686(15) 0.45278(11) 0.44747(9) 0.0217(3) Uani 1 1 d . . . . .
H19 H 0.1576 0.4246 0.4993 0.026 Uiso 1 1 calc R . . . .
C20 C 0.13942(17) 0.68322(11) 0.37393(11) 0.0277(3) Uani 1 1 d . . . . .
H20A H 0.0622 0.6791 0.3290 0.042 Uiso 1 1 calc GR . . . .
H20B H 0.2258 0.7276 0.3612 0.042 Uiso 1 1 calc GR . . . .
H20C H 0.1146 0.7057 0.4318 0.042 Uiso 1 1 calc GR . . . .
C21 C 0.54747(13) 0.11943(9) 0.79046(8) 0.0111(2) Uani 1 1 d . . . . .
H21A H 0.4567 0.1310 0.8053 0.013 Uiso 1 1 calc R . . . .
H21B H 0.5618 0.0681 0.8219 0.013 Uiso 1 1 calc R . . . .
C22 C 0.66589(13) 0.20935(9) 0.82596(8) 0.0150(3) Uani 1 1 d . . . . .
H22A H 0.7576 0.2003 0.8100 0.018 Uiso 1 1 calc R . . . .
H22B H 0.6493 0.2631 0.7991 0.018 Uiso 1 1 calc R . . . .
C23 C 0.67104(14) 0.23174(10) 0.92587(8) 0.0169(3) Uani 1 1 d . . . . .
H23A H 0.6946 0.1795 0.9519 0.020 Uiso 1 1 calc R . . . .
H23B H 0.5759 0.2339 0.9411 0.020 Uiso 1 1 calc R . . . .
C24 C 0.72052(15) 0.42985(10) 0.94292(9) 0.0182(3) Uani 1 1 d . . . . .
C25 C 0.57984(15) 0.41420(10) 0.91029(9) 0.0202(3) Uani 1 1 d . . . . .
H25 H 0.5190 0.3516 0.8989 0.024 Uiso 1 1 calc R . . . .
C26 C 0.52822(16) 0.48960(11) 0.89432(9) 0.0231(3) Uani 1 1 d . . . . .
H26 H 0.4319 0.4777 0.8723 0.028 Uiso 1 1 calc R . . . .
C27 C 0.61425(18) 0.58229(11) 0.90975(9) 0.0252(3) Uani 1 1 d . . . . .
C28 C 0.75511(18) 0.59691(11) 0.93990(10) 0.0283(3) Uani 1 1 d . . . . .
H28 H 0.8163 0.6594 0.9498 0.034 Uiso 1 1 calc R . . . .
C29 C 0.80827(16) 0.52236(11) 0.95589(10) 0.0253(3) Uani 1 1 d . . . . .
H29 H 0.9054 0.5342 0.9759 0.030 Uiso 1 1 calc R . . . .
C30 C 0.5550(2) 0.66384(12) 0.89483(11) 0.0373(4) Uani 1 1 d . . . . .
H30A H 0.5615 0.6743 0.8337 0.056 Uiso 1 1 calc GR . . . .
H30B H 0.6091 0.7212 0.9344 0.056 Uiso 1 1 calc GR . . . .
H30C H 0.4558 0.6489 0.9067 0.056 Uiso 1 1 calc GR . . . .
C31 C 0.93046(12) 0.00582(9) 0.62733(8) 0.0111(2) Uani 1 1 d . . . . .
H31A H 0.9156 -0.0467 0.6622 0.013 Uiso 1 1 calc R . . . .
H31B H 0.9937 -0.0058 0.5824 0.013 Uiso 1 1 calc R . . . .
C32 C 1.00261(13) 0.09951(9) 0.68830(8) 0.0130(2) Uani 1 1 d . . . . .
H32A H 1.0214 0.1518 0.6531 0.016 Uiso 1 1 calc R . . . .
H32B H 0.9382 0.1125 0.7319 0.016 Uiso 1 1 calc R . . . .
C33 C 1.14125(13) 0.09660(9) 0.73640(8) 0.0140(2) Uani 1 1 d . . . . .
H33A H 1.2151 0.1056 0.6955 0.017 Uiso 1 1 calc R . . . .
H33B H 1.1292 0.0331 0.7535 0.017 Uiso 1 1 calc R . . . .
C34 C 1.20148(13) 0.29180(9) 0.79304(8) 0.0133(2) Uani 1 1 d . . . . .
C35 C 1.28267(14) 0.32166(9) 0.72646(9) 0.0171(3) Uani 1 1 d . . . . .
H35 H 1.3379 0.2838 0.7002 0.021 Uiso 1 1 calc R . . . .
C36 C 1.28276(15) 0.40688(10) 0.69850(9) 0.0191(3) Uani 1 1 d . . . . .
H36 H 1.3363 0.4259 0.6519 0.023 Uiso 1 1 calc R . . . .
C37 C 1.20583(14) 0.46510(9) 0.73750(9) 0.0172(3) Uani 1 1 d . . . . .
C38 C 1.12685(15) 0.43505(10) 0.80476(9) 0.0183(3) Uani 1 1 d . . . . .
H38 H 1.0750 0.4742 0.8328 0.022 Uiso 1 1 calc R . . . .
C39 C 1.12256(14) 0.34861(10) 0.83162(9) 0.0163(3) Uani 1 1 d . . . . .
H39 H 1.0657 0.3282 0.8764 0.020 Uiso 1 1 calc R . . . .
C40 C 1.20897(17) 0.55852(10) 0.70863(10) 0.0249(3) Uani 1 1 d . . . . .
H40A H 1.2748 0.5703 0.6639 0.037 Uiso 1 1 calc GR . . . .
H40B H 1.2400 0.6093 0.7593 0.037 Uiso 1 1 calc GR . . . .
H40C H 1.1142 0.5570 0.6839 0.037 Uiso 1 1 calc GR . . . .
O1 O 0.60347(9) 0.16955(6) 0.46092(6) 0.01379(18) Uani 1 1 d . . . . .
O2 O 0.50350(9) 0.15701(6) 0.61595(6) 0.01291(18) Uani 1 1 d . . . . .
O3 O 0.67272(9) 0.04999(6) 0.64406(6) 0.01334(18) Uani 1 1 d . . . . .
O4 O 0.78275(9) 0.07058(6) 0.49435(6) 0.01288(18) Uani 1 1 d . . . . .
O5 O 0.39863(9) -0.01637(6) 0.64836(6) 0.01351(18) Uani 1 1 d . . . . .
O6 O 0.66943(9) -0.10124(6) 0.53031(6) 0.01434(18) Uani 1 1 d . . . . .
S1 S 0.97820(3) 0.15234(2) 0.16450(2) 0.01600(7) Uani 1 1 d . . . . .
S2 S 0.20696(4) 0.28495(3) 0.36861(3) 0.02356(8) Uani 1 1 d . . . . .
S3 S 0.79669(4) 0.34188(3) 0.97492(2) 0.02146(8) Uani 1 1 d . . . . .
S4 S 1.20154(3) 0.18569(2) 0.83433(2) 0.01401(7) Uani 1 1 d . . . . .
Si1 Si 0.70137(3) 0.10715(2) 0.41711(2) 0.00840(7) Uani 1 1 d . . . . .
Si2 Si 0.47320(3) 0.17879(2) 0.51715(2) 0.00858(7) Uani 1 1 d . . . . .
Si3 Si 0.53119(3) 0.07698(2) 0.67170(2) 0.00813(7) Uani 1 1 d . . . . .
Si4 Si 0.75955(3) 0.00567(2) 0.57176(2) 0.00831(7) 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'
O O 0.0106 0.0060 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1002/chem.201704911 2017
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
H1A C1 H1B 107.6 . . ?
C2 C1 H1A 108.7 . . ?
C2 C1 H1B 108.7 . . ?
C2 C1 Si1 114.03(8) . . ?
Si1 C1 H1A 108.7 . . ?
Si1 C1 H1B 108.7 . . ?
C1 C2 H2A 108.9 . . ?
C1 C2 H2B 108.9 . . ?
H2A C2 H2B 107.7 . . ?
C3 C2 C1 113.22(10) . . ?
C3 C2 H2A 108.9 . . ?
C3 C2 H2B 108.9 . . ?
C2 C3 H3A 108.6 . . ?
C2 C3 H3B 108.6 . . ?
C2 C3 S1 114.84(9) . . ?
H3A C3 H3B 107.5 . . ?
S1 C3 H3A 108.6 . . ?
S1 C3 H3B 108.6 . . ?
C5 C4 C9 118.77(12) . . ?
C5 C4 S1 118.19(10) . . ?
C9 C4 S1 122.82(10) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.45(13) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 H6 119.3 . . ?
C5 C6 C7 121.33(13) . . ?
C7 C6 H6 119.3 . . ?
C6 C7 C10 120.35(13) . . ?
C8 C7 C6 117.89(13) . . ?
C8 C7 C10 121.72(13) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 C7 121.33(13) . . ?
C9 C8 H8 119.3 . . ?
C4 C9 H9 119.9 . . ?
C8 C9 C4 120.18(13) . . ?
C8 C9 H9 119.9 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
H11A C11 H11B 107.4 . . ?
C12 C11 H11A 108.2 . . ?
C12 C11 H11B 108.2 . . ?
C12 C11 Si2 116.16(9) . . ?
Si2 C11 H11A 108.2 . . ?
Si2 C11 H11B 108.2 . . ?
C11 C12 H12A 108.7 . . ?
C11 C12 H12B 108.7 . . ?
H12A C12 H12B 107.6 . . ?
C13 C12 C11 114.11(11) . . ?
C13 C12 H12A 108.7 . . ?
C13 C12 H12B 108.7 . . ?
C12 C13 H13A 108.7 . . ?
C12 C13 H13B 108.7 . . ?
C12 C13 S2 114.36(10) . . ?
H13A C13 H13B 107.6 . . ?
S2 C13 H13A 108.7 . . ?
S2 C13 H13B 108.7 . . ?
C15 C14 S2 120.83(11) . . ?
C19 C14 C15 118.72(14) . . ?
C19 C14 S2 120.37(11) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.51(14) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 119.4 . . ?
C15 C16 C17 121.25(13) . . ?
C17 C16 H16 119.4 . . ?
C16 C17 C20 121.30(14) . . ?
C18 C17 C16 117.63(14) . . ?
C18 C17 C20 121.06(14) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 C17 121.55(14) . . ?
C19 C18 H18 119.2 . . ?
C14 C19 C18 120.32(13) . . ?
C14 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
H21A C21 H21B 107.3 . . ?
C22 C21 H21A 108.1 . . ?
C22 C21 H21B 108.1 . . ?
C22 C21 Si3 116.60(9) . . ?
Si3 C21 H21A 108.1 . . ?
Si3 C21 H21B 108.1 . . ?
C21 C22 H22A 109.6 . . ?
C21 C22 H22B 109.6 . . ?
H22A C22 H22B 108.1 . . ?
C23 C22 C21 110.17(11) . . ?
C23 C22 H22A 109.6 . . ?
C23 C22 H22B 109.6 . . ?
C22 C23 H23A 108.6 . . ?
C22 C23 H23B 108.6 . . ?
C22 C23 S3 114.48(10) . . ?
H23A C23 H23B 107.6 . . ?
S3 C23 H23A 108.6 . . ?
S3 C23 H23B 108.6 . . ?
C25 C24 C29 118.36(14) . . ?
C25 C24 S3 125.08(11) . . ?
C29 C24 S3 116.49(11) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.31(13) . . ?
C26 C25 H25 119.8 . . ?
C25 C26 H26 119.2 . . ?
C25 C26 C27 121.50(14) . . ?
C27 C26 H26 119.2 . . ?
C26 C27 C30 120.74(16) . . ?
C28 C27 C26 117.78(14) . . ?
C28 C27 C30 121.47(15) . . ?
C27 C28 H28 119.3 . . ?
C29 C28 C27 121.37(14) . . ?
C29 C28 H28 119.3 . . ?
C24 C29 H29 119.7 . . ?
C28 C29 C24 120.62(14) . . ?
C28 C29 H29 119.7 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
H31A C31 H31B 107.8 . . ?
C32 C31 H31A 109.0 . . ?
C32 C31 H31B 109.0 . . ?
C32 C31 Si4 112.76(8) . . ?
Si4 C31 H31A 109.0 . . ?
Si4 C31 H31B 109.0 . . ?
C31 C32 H32A 109.2 . . ?
C31 C32 H32B 109.2 . . ?
H32A C32 H32B 107.9 . . ?
C33 C32 C31 111.83(10) . . ?
C33 C32 H32A 109.2 . . ?
C33 C32 H32B 109.2 . . ?
C32 C33 H33A 108.8 . . ?
C32 C33 H33B 108.8 . . ?
C32 C33 S4 113.91(9) . . ?
H33A C33 H33B 107.7 . . ?
S4 C33 H33A 108.8 . . ?
S4 C33 H33B 108.8 . . ?
C35 C34 S4 122.02(10) . . ?
C39 C34 C35 119.45(12) . . ?
C39 C34 S4 118.47(10) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 C34 119.83(12) . . ?
C36 C35 H35 120.1 . . ?
C35 C36 H36 119.4 . . ?
C35 C36 C37 121.27(13) . . ?
C37 C36 H36 119.4 . . ?
C36 C37 C40 121.18(13) . . ?
C38 C37 C36 118.27(12) . . ?
C38 C37 C40 120.55(13) . . ?
C37 C38 H38 119.5 . . ?
C39 C38 C37 121.03(12) . . ?
C39 C38 H38 119.5 . . ?
C34 C39 H39 119.9 . . ?
C38 C39 C34 120.11(12) . . ?
C38 C39 H39 119.9 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Si1 O1 Si2 150.64(6) . . ?
Si3 O2 Si2 143.80(6) . . ?
Si3 O3 Si4 150.87(6) . . ?
Si4 O4 Si1 143.85(6) . . ?
Si3 O5 Si1 153.34(6) . 2_656 ?
Si4 O6 Si2 152.63(6) . 2_656 ?
C4 S1 C3 102.96(6) . . ?
C14 S2 C13 101.24(7) . . ?
C24 S3 C23 103.96(7) . . ?
C34 S4 C33 102.22(6) . . ?
O1 Si1 C1 111.49(5) . . ?
O1 Si1 O4 109.04(5) . . ?
O4 Si1 C1 110.55(5) . . ?
O5 Si1 C1 107.85(5) 2_656 . ?
O5 Si1 O1 108.87(5) 2_656 . ?
O5 Si1 O4 109.00(5) 2_656 . ?
O1 Si2 C11 109.67(5) . . ?
O1 Si2 O2 109.91(5) . . ?
O2 Si2 C11 108.27(5) . . ?
O6 Si2 C11 111.70(5) 2_656 . ?
O6 Si2 O1 108.73(5) 2_656 . ?
O6 Si2 O2 108.53(5) 2_656 . ?
O2 Si3 C21 110.80(5) . . ?
O3 Si3 C21 110.70(5) . . ?
O3 Si3 O2 109.04(5) . . ?
O5 Si3 C21 108.34(5) . . ?
O5 Si3 O2 108.87(5) . . ?
O5 Si3 O3 109.06(5) . . ?
O3 Si4 C31 108.04(5) . . ?
O3 Si4 O4 108.74(5) . . ?
O4 Si4 C31 110.63(5) . . ?
O6 Si4 C31 110.61(5) . . ?
O6 Si4 O3 109.36(5) . . ?
O6 Si4 O4 109.42(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 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.5343(17) . ?
C1 Si1 1.8398(12) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.5294(17) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 S1 1.8224(14) . ?
C4 C5 1.3906(18) . ?
C4 C9 1.3969(19) . ?
C4 S1 1.7772(13) . ?
C5 H5 0.9500 . ?
C5 C6 1.386(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.393(2) . ?
C7 C8 1.391(2) . ?
C7 C10 1.5095(19) . ?
C8 H8 0.9500 . ?
C8 C9 1.389(2) . ?
C9 H9 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.5345(17) . ?
C11 Si2 1.8436(12) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.5212(18) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 S2 1.8150(15) . ?
C14 C15 1.395(2) . ?
C14 C19 1.387(2) . ?
C14 S2 1.7788(15) . ?
C15 H15 0.9500 . ?
C15 C16 1.382(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.395(2) . ?
C17 C18 1.390(2) . ?
C17 C20 1.508(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.387(2) . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.5311(17) . ?
C21 Si3 1.8389(12) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.5281(17) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 S3 1.8048(14) . ?
C24 C25 1.3933(19) . ?
C24 C29 1.396(2) . ?
C24 S3 1.7725(15) . ?
C25 H25 0.9500 . ?
C25 C26 1.386(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.392(2) . ?
C27 C28 1.387(2) . ?
C27 C30 1.510(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.383(2) . ?
C29 H29 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.5369(17) . ?
C31 Si4 1.8399(12) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.5262(16) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 S4 1.8209(13) . ?
C34 C35 1.3923(18) . ?
C34 C39 1.3918(18) . ?
C34 S4 1.7734(13) . ?
C35 H35 0.9500 . ?
C35 C36 1.3875(19) . ?
C36 H36 0.9500 . ?
C36 C37 1.3943(19) . ?
C37 C38 1.390(2) . ?
C37 C40 1.5029(19) . ?
C38 H38 0.9500 . ?
C38 C39 1.3888(19) . ?
C39 H39 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
O1 Si1 1.6212(9) . ?
O1 Si2 1.6216(9) . ?
O2 Si2 1.6256(9) . ?
O2 Si3 1.6225(9) . ?
O3 Si3 1.6170(9) . ?
O3 Si4 1.6224(9) . ?
O4 Si1 1.6232(9) . ?
O4 Si4 1.6231(9) . ?
O5 Si1 1.6161(9) 2_656 ?
O5 Si3 1.6154(9) . ?
O6 Si2 1.6212(9) 2_656 ?
O6 Si4 1.6196(9) . ?
Si1 O5 1.6162(9) 2_656 ?
Si2 O6 1.6212(9) 2_656 ?
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
C1 C2 C3 S1 66.05(13) . . . . ?
C2 C1 Si1 O1 -73.98(10) . . . . ?
C2 C1 Si1 O4 164.56(8) . . . . ?
C2 C1 Si1 O5 45.48(10) . . . 2_656 ?
C2 C3 S1 C4 88.28(10) . . . . ?
C4 C5 C6 C7 0.8(2) . . . . ?
C5 C4 C9 C8 -0.2(2) . . . . ?
C5 C4 S1 C3 116.49(11) . . . . ?
C5 C6 C7 C8 1.0(2) . . . . ?
C5 C6 C7 C10 -176.71(13) . . . . ?
C6 C7 C8 C9 -2.5(2) . . . . ?
C7 C8 C9 C4 2.1(2) . . . . ?
C9 C4 C5 C6 -1.2(2) . . . . ?
C9 C4 S1 C3 -69.05(12) . . . . ?
C10 C7 C8 C9 175.25(13) . . . . ?
C11 C12 C13 S2 59.02(14) . . . . ?
C12 C11 Si2 O1 35.25(10) . . . . ?
C12 C11 Si2 O2 155.18(9) . . . . ?
C12 C11 Si2 O6 -85.38(10) . . . 2_656 ?
C12 C13 S2 C14 70.80(11) . . . . ?
C14 C15 C16 C17 -1.1(2) . . . . ?
C15 C14 C19 C18 1.2(2) . . . . ?
C15 C14 S2 C13 71.70(13) . . . . ?
C15 C16 C17 C18 1.8(2) . . . . ?
C15 C16 C17 C20 -177.05(14) . . . . ?
C16 C17 C18 C19 -1.0(2) . . . . ?
C17 C18 C19 C14 -0.5(2) . . . . ?
C19 C14 C15 C16 -0.4(2) . . . . ?
C19 C14 S2 C13 -111.79(12) . . . . ?
C20 C17 C18 C19 177.85(13) . . . . ?
C21 C22 C23 S3 -174.99(9) . . . . ?
C22 C21 Si3 O2 -59.36(10) . . . . ?
C22 C21 Si3 O3 61.74(10) . . . . ?
C22 C21 Si3 O5 -178.73(9) . . . . ?
C22 C23 S3 C24 71.44(11) . . . . ?
C24 C25 C26 C27 0.3(2) . . . . ?
C25 C24 C29 C28 2.5(2) . . . . ?
C25 C24 S3 C23 16.33(14) . . . . ?
C25 C26 C27 C28 1.5(2) . . . . ?
C25 C26 C27 C30 -177.95(14) . . . . ?
C26 C27 C28 C29 -1.3(2) . . . . ?
C27 C28 C29 C24 -0.7(2) . . . . ?
C29 C24 C25 C26 -2.3(2) . . . . ?
C29 C24 S3 C23 -166.92(11) . . . . ?
C30 C27 C28 C29 178.15(15) . . . . ?
C31 C32 C33 S4 -160.42(9) . . . . ?
C32 C31 Si4 O3 -44.90(10) . . . . ?
C32 C31 Si4 O4 74.02(10) . . . . ?
C32 C31 Si4 O6 -164.57(8) . . . . ?
C32 C33 S4 C34 -53.48(11) . . . . ?
C34 C35 C36 C37 1.8(2) . . . . ?
C35 C34 C39 C38 -1.05(19) . . . . ?
C35 C34 S4 C33 -59.35(12) . . . . ?
C35 C36 C37 C38 -0.9(2) . . . . ?
C35 C36 C37 C40 178.45(13) . . . . ?
C36 C37 C38 C39 -1.0(2) . . . . ?
C37 C38 C39 C34 2.0(2) . . . . ?
C39 C34 C35 C36 -0.8(2) . . . . ?
C39 C34 S4 C33 123.67(11) . . . . ?
C40 C37 C38 C39 179.64(13) . . . . ?
S1 C4 C5 C6 173.47(11) . . . . ?
S1 C4 C9 C8 -174.61(11) . . . . ?
S2 C14 C15 C16 176.12(11) . . . . ?
S2 C14 C19 C18 -175.36(11) . . . . ?
S3 C24 C25 C26 174.43(11) . . . . ?
S3 C24 C29 C28 -174.51(12) . . . . ?
S4 C34 C35 C36 -177.77(10) . . . . ?
S4 C34 C39 C38 176.00(10) . . . . ?
Si1 C1 C2 C3 -169.35(9) . . . . ?
Si1 O1 Si2 C11 -178.94(12) . . . . ?
Si1 O1 Si2 O2 62.15(14) . . . . ?
Si1 O1 Si2 O6 -56.53(14) . . . 2_656 ?
Si1 O4 Si4 C31 178.57(10) . . . . ?
Si1 O4 Si4 O3 -62.93(11) . . . . ?
Si1 O4 Si4 O6 56.46(11) . . . . ?
Si1 O5 Si3 C21 -172.99(13) 2_656 . . . ?
Si1 O5 Si3 O2 66.44(15) 2_656 . . . ?
Si1 O5 Si3 O3 -52.43(15) 2_656 . . . ?
Si2 C11 C12 C13 60.39(13) . . . . ?
Si2 O1 Si1 C1 175.17(12) . . . . ?
Si2 O1 Si1 O4 -62.50(14) . . . . ?
Si2 O1 Si1 O5 56.31(14) . . . 2_656 ?
Si2 O2 Si3 C21 -177.10(10) . . . . ?
Si2 O2 Si3 O3 60.82(11) . . . . ?
Si2 O2 Si3 O5 -58.06(11) . . . . ?
Si2 O6 Si4 C31 171.64(13) 2_656 . . . ?
Si2 O6 Si4 O3 52.77(15) 2_656 . . . ?
Si2 O6 Si4 O4 -66.24(15) 2_656 . . . ?
Si3 C21 C22 C23 -176.55(9) . . . . ?
Si3 O2 Si2 C11 179.64(10) . . . . ?
Si3 O2 Si2 O1 -60.58(11) . . . . ?
Si3 O2 Si2 O6 58.21(11) . . . 2_656 ?
Si3 O3 Si4 C31 -174.88(12) . . . . ?
Si3 O3 Si4 O4 65.00(14) . . . . ?
Si3 O3 Si4 O6 -54.43(14) . . . . ?
Si4 C31 C32 C33 177.74(9) . . . . ?
Si4 O3 Si3 C21 173.14(12) . . . . ?
Si4 O3 Si3 O2 -64.72(14) . . . . ?
Si4 O3 Si3 O5 54.04(14) . . . . ?
Si4 O4 Si1 C1 -174.35(10) . . . . ?
Si4 O4 Si1 O1 62.75(11) . . . . ?
Si4 O4 Si1 O5 -55.97(11) . . . 2_656 ?
