#------------------------------------------------------------------------------
#$Date: 2022-10-22 00:46:04 +0300 (Sat, 22 Oct 2022) $
#$Revision: 278716 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/78/1567829.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_1567829
loop_
_publ_author_name
'Sharma, Himangshu'
'Mondal, Joyanta Mr.'
'Ghosh, Ananyo K. Mr.'
'Pal, Ritesh Ranjan Dr.'
'Goswami, Rajib Kumar'
_publ_section_title
;
 Total Synthesis of Antibacterial Polyketide Natural Product Thailandamide
 Lactone
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D2SC04727F
_journal_year                    2022
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C26 H35 N O3 S2 Si'
_chemical_formula_sum            'C26 H35 N O3 S2 Si'
_chemical_formula_weight         501.76
_space_group_crystal_system      trigonal
_space_group_IT_number           144
_space_group_name_Hall           'P 31'
_space_group_name_H-M_alt        'P 31'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2022-05-14
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_audit_update_record
;
2022-07-05 deposited with the CCDC.	2022-10-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   18.235(3)
_cell_length_b                   18.235(3)
_cell_length_c                   7.1321(9)
_cell_measurement_reflns_used    7984
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.377
_cell_measurement_theta_min      2.23
_cell_volume                     2053.8(5)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-III PHOTON II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0691
_diffrn_reflns_av_unetI/netI     0.0610
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            22774
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.711
_diffrn_reflns_theta_min         2.234
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.265
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6517
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1368 before and 0.0905 after correction. The Ratio of minimum to maximum transmission is 0.8743. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_description       needle
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details
;
 Flack x determined using 1840 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.03(4)
_refine_ls_extinction_coef       0.011(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         5650
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0275P)²+0.7416P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0923
_refine_ls_wR_factor_ref         0.1057
_reflns_Friedel_coverage         0.956
_reflns_Friedel_fraction_full    0.959
_reflns_Friedel_fraction_max     0.954
_reflns_number_gt                4680
_reflns_number_total             5650
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc04727f2.cif
_cod_data_source_block           rg070222_0m_a
_cod_original_cell_volume        2053.9(6)
_cod_database_code               1567829
_shelx_shelxl_version_number     2016/6
_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_max   0.974
_shelx_estimated_absorpt_t_min   0.890
_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, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C22A) = Uanis(C26A)
Uanis(C24B) = Uanis(C22A)
Uanis(C25A) = Uanis(C23B)
3. Others
 Sof(Si1)=Sof(C24A)=Sof(C22A)=Sof(H22D)=Sof(H22E)=Sof(H22F)=Sof(C21A)=
 Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C25A)=Sof(H25A)=Sof(H25B)=Sof(H25C)=
 Sof(C23A)=Sof(H23A)=Sof(H23B)=Sof(H23C)=Sof(C26A)=Sof(H26A)=Sof(H26B)=
 Sof(H26C)=1-FVAR(1)
 Sof(Si00)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=Sof(C28)=Sof(H28A)=Sof(H28B)=
 Sof(H28C)=Sof(C21B)=Sof(C22B)=Sof(H22G)=Sof(H22H)=Sof(H22I)=Sof(C24B)=
 Sof(H24A)=Sof(H24B)=Sof(H24C)=Sof(C23B)=Sof(H23D)=Sof(H23E)=Sof(H23F)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C8(H8), C13(H13)
4.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C12(H12A,H12B), C9(H9A,H9B), C7(H7A,H7B)
4.c Aromatic/amide H refined with riding coordinates:
 C20(H20), C5(H5), C2(H2), C1(H1), C16(H16), C4(H4), C19(H19), C3(H3), C17(H17)
4.d Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C28(H28A,H28B,H28C), C22A(H22D,H22E,H22F), C21A(H21A,
 H21B,H21C), C25A(H25A,H25B,H25C), C22B(H22G,H22H,H22I), C23A(H23A,H23B,H23C),
 C24B(H24A,H24B,H24C), C26A(H26A,H26B,H26C), C23B(H23D,H23E,H23F)
4.e Idealised tetrahedral OH refined as rotating group:
 O003(H003)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
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
S001 S 0.45800(8) 0.43208(8) 0.02064(13) 0.0446(3) Uani 1 1 d . . . . .
S002 S 0.28823(8) 0.40100(9) 0.09442(17) 0.0581(4) Uani 1 1 d . . . . .
O003 O 0.34317(16) 0.63184(16) 0.5887(3) 0.0305(6) Uani 1 1 d . . . . .
H003 H 0.348166 0.659597 0.683165 0.046 Uiso 1 1 calc GR . . . .
O004 O 0.43665(18) 0.53661(19) 0.6183(4) 0.0394(7) Uani 1 1 d . . . . .
Si00 Si -0.0983(2) 0.12737(16) 0.9663(4) 0.0616(11) Uani 0.602(6) 1 d . . P A 1
N006 N 0.4250(2) 0.4829(2) 0.3286(4) 0.0293(7) Uani 1 1 d . . . . .
Si1 Si -0.1348(2) 0.12472(18) 0.8555(6) 0.0411(13) Uani 0.398(6) 1 d . . P A 2
C15 C 0.1352(2) 0.4330(2) 0.6902(6) 0.0334(9) Uani 1 1 d . . . . .
C20 C 0.1246(3) 0.4047(3) 0.8740(6) 0.0394(9) Uani 1 1 d . . . . .
H20 H 0.155355 0.442772 0.968770 0.047 Uiso 1 1 calc R . . . .
O00A O -0.0297(2) 0.1793(2) 0.8192(7) 0.0823(13) Uani 1 1 d . . . . .
C14 C 0.1973(2) 0.5236(3) 0.6405(6) 0.0337(9) Uani 1 1 d . . . . .
H14A H 0.193679 0.560351 0.733783 0.040 Uiso 1 1 calc R . . . .
H14B H 0.181384 0.536585 0.520567 0.040 Uiso 1 1 calc R . . . .
C6 C 0.5930(2) 0.4503(2) 0.5664(5) 0.0294(8) Uani 1 1 d . . . . .
C8 C 0.5115(2) 0.4963(2) 0.3584(5) 0.0287(8) Uani 1 1 d . . . . .
H8 H 0.546023 0.550634 0.422113 0.034 Uiso 1 1 calc R . . . .
C5 C 0.6409(3) 0.4142(3) 0.5106(6) 0.0357(9) Uani 1 1 d . . . . .
H5 H 0.620869 0.373159 0.417050 0.043 Uiso 1 1 calc R . . . .
C13 C 0.2894(2) 0.5430(2) 0.6288(5) 0.0282(8) Uani 1 1 d . . . . .
H13 H 0.305920 0.529539 0.748990 0.034 Uiso 1 1 calc R . . . .
C12 C 0.3037(2) 0.4952(3) 0.4731(5) 0.0325(8) Uani 1 1 d . . . . .
H12A H 0.262142 0.435415 0.482892 0.039 Uiso 1 1 calc R . . . .
H12B H 0.295978 0.515273 0.352840 0.039 Uiso 1 1 calc R . . . .
C11 C 0.3916(2) 0.5067(2) 0.4827(5) 0.0304(8) Uani 1 1 d . . . . .
C2 C 0.7022(3) 0.5364(3) 0.7881(6) 0.0422(10) Uani 1 1 d . . . . .
H2 H 0.722669 0.577524 0.881309 0.051 Uiso 1 1 calc R . . . .
C10 C 0.3858(3) 0.4413(3) 0.1651(5) 0.0361(9) Uani 1 1 d . . . . .
C9 C 0.5481(3) 0.5005(3) 0.1653(5) 0.0373(9) Uani 1 1 d . . . . .
H9A H 0.588434 0.480498 0.169054 0.045 Uiso 1 1 calc R . . . .
H9B H 0.576421 0.558011 0.117730 0.045 Uiso 1 1 calc R . . . .
C1 C 0.6250(3) 0.5121(3) 0.7055(5) 0.0346(9) Uani 1 1 d . . . . .
H1 H 0.593992 0.537416 0.743119 0.042 Uiso 1 1 calc R . . . .
C7 C 0.5079(2) 0.4250(2) 0.4802(5) 0.0285(8) Uani 1 1 d . . . . .
H7A H 0.466442 0.411095 0.579097 0.034 Uiso 1 1 calc R . . . .
H7B H 0.489729 0.374831 0.403781 0.034 Uiso 1 1 calc R . . . .
C16 C 0.0882(3) 0.3744(3) 0.5516(7) 0.0441(10) Uani 1 1 d . . . . .
H16 H 0.094259 0.391795 0.427236 0.053 Uiso 1 1 calc R . . . .
C4 C 0.7191(3) 0.4394(3) 0.5949(6) 0.0409(10) Uani 1 1 d . . . . .
H4 H 0.750982 0.415013 0.557222 0.049 Uiso 1 1 calc R . . . .
C19 C 0.0691(3) 0.3208(3) 0.9194(7) 0.0501(12) Uani 1 1 d . . . . .
H19 H 0.062729 0.303199 1.043650 0.060 Uiso 1 1 calc R . . . .
C3 C 0.7492(3) 0.4999(3) 0.7333(6) 0.0430(10) Uani 1 1 d . . . . .
H3 H 0.801160 0.516277 0.789777 0.052 Uiso 1 1 calc R . . . .
C17 C 0.0325(3) 0.2904(3) 0.5961(7) 0.0517(12) Uani 1 1 d . . . . .
H17 H 0.001169 0.252194 0.501906 0.062 Uiso 1 1 calc R . . . .
C18 C 0.0233(3) 0.2633(3) 0.7795(8) 0.0540(13) Uani 1 1 d . . . . .
C22 C -0.1715(9) 0.1911(7) 0.968(2) 0.088(4) Uani 0.602(6) 1 d . . P A 1
H22A H -0.149519 0.234664 1.061664 0.132 Uiso 0.602(6) 1 calc GR . P A 1
H22B H -0.229616 0.150936 0.995425 0.132 Uiso 0.602(6) 1 calc GR . P A 1
H22C H -0.167886 0.215927 0.847039 0.132 Uiso 0.602(6) 1 calc GR . P A 1
C24A C -0.1602(10) 0.0287(8) 0.995(3) 0.067(4) Uani 0.398(6) 1 d . . P A 2
C28 C -0.0437(15) 0.0961(14) 1.146(2) 0.154(8) Uani 0.602(6) 1 d . . P A 1
H28A H -0.050483 0.041958 1.113972 0.231 Uiso 0.602(6) 1 calc GR . P A 1
H28B H -0.068300 0.092686 1.267296 0.231 Uiso 0.602(6) 1 calc GR . P A 1
H28C H 0.015427 0.137680 1.149481 0.231 Uiso 0.602(6) 1 calc GR . P A 1
C21B C -0.1825(7) 0.0325(6) 0.845(2) 0.082(4) Uani 0.602(6) 1 d . . P A 1
C22A C -0.181(4) 0.095(3) 0.605(6) 0.149(9) Uani 0.398(6) 1 d . . P A 2
H22D H -0.151868 0.143079 0.524033 0.223 Uiso 0.398(6) 1 calc GR . P A 2
H22E H -0.239907 0.076164 0.607011 0.223 Uiso 0.398(6) 1 calc GR . P A 2
H22F H -0.172499 0.049732 0.558074 0.223 Uiso 0.398(6) 1 calc GR . P A 2
C21A C -0.1302(11) 0.1952(10) 1.083(2) 0.065(4) Uani 0.398(6) 1 d . . P A 2
H21A H -0.096857 0.189527 1.179644 0.097 Uiso 0.398(6) 1 calc GR . P A 2
H21B H -0.186566 0.175473 1.128117 0.097 Uiso 0.398(6) 1 calc GR . P A 2
H21C H -0.105030 0.253573 1.046825 0.097 Uiso 0.398(6) 1 calc GR . P A 2
C25A C -0.251(9) -0.027(9) 0.964(18) 0.132(10) Uani 0.398(6) 1 d . . P A 1
H25A H -0.227677 -0.035231 1.077745 0.197 Uiso 0.398(6) 1 calc GR . P A 1
H25B H -0.282553 -0.079884 0.899947 0.197 Uiso 0.398(6) 1 calc GR . P A 1
H25C H -0.287249 -0.004597 0.993782 0.197 Uiso 0.398(6) 1 calc GR . P A 1
C22B C -0.1476(10) -0.0190(8) 0.758(2) 0.115(6) Uani 0.602(6) 1 d . . P A 1
H22G H -0.100605 0.016600 0.678632 0.172 Uiso 0.602(6) 1 calc GR . P A 1
H22H H -0.190954 -0.064099 0.685141 0.172 Uiso 0.602(6) 1 calc GR . P A 1
H22I H -0.129047 -0.042438 0.855316 0.172 Uiso 0.602(6) 1 calc GR . P A 1
C23A C -0.1172(13) -0.0173(12) 0.919(4) 0.105(9) Uani 0.398(6) 1 d . . P A 2
H23A H -0.139475 -0.039505 0.797265 0.157 Uiso 0.398(6) 1 calc GR . P A 2
H23B H -0.127343 -0.062982 1.001928 0.157 Uiso 0.398(6) 1 calc GR . P A 2
H23C H -0.057375 0.021275 0.910057 0.157 Uiso 0.398(6) 1 calc GR . P A 2
C24B C -0.212(2) 0.071(2) 0.679(3) 0.149(9) Uani 0.602(6) 1 d . . P A 1
H24A H -0.232074 0.106067 0.731437 0.223 Uiso 0.602(6) 1 calc GR . P A 1
H24B H -0.255976 0.025870 0.608692 0.223 Uiso 0.602(6) 1 calc GR . P A 1
H24C H -0.164357 0.104536 0.598607 0.223 Uiso 0.602(6) 1 calc GR . P A 1
C26A C -0.128(2) 0.0575(18) 1.196(4) 0.149(9) Uani 0.398(6) 1 d . . P A 2
H26A H -0.068388 0.096913 1.193421 0.223 Uiso 0.398(6) 1 calc GR . P A 2
H26B H -0.139045 0.009272 1.270536 0.223 Uiso 0.398(6) 1 calc GR . P A 2
H26C H -0.157045 0.084416 1.249568 0.223 Uiso 0.398(6) 1 calc GR . P A 2
C23B C -0.257(5) -0.026(6) 1.006(11) 0.132(10) Uani 0.602(6) 1 d . . P A 2
H23D H -0.279063 0.001900 1.079997 0.197 Uiso 0.602(6) 1 calc GR . P A 2
H23E H -0.271495 -0.079737 1.061739 0.197 Uiso 0.602(6) 1 calc GR . P A 2
H23F H -0.279877 -0.035327 0.881381 0.197 Uiso 0.602(6) 1 calc GR . P A 2
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'
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_
_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
C10 S001 C9 93.79(19) . . ?
C13 O003 H003 109.5 . . ?
O00A Si00 C22 101.7(4) . . ?
O00A Si00 C28 105.1(8) . . ?
O00A Si00 C21B 107.1(4) . . ?
C28 Si00 C22 136.2(8) . . ?
C21B Si00 C22 93.4(6) . . ?
C21B Si00 C28 110.6(9) . . ?
C11 N006 C8 114.9(3) . . ?
C10 N006 C8 115.3(3) . . ?
C10 N006 C11 129.4(3) . . ?
O00A Si1 C24A 108.2(6) . . ?
O00A Si1 C22A 103.2(17) . . ?
O00A Si1 C21A 94.2(6) . . ?
C24A Si1 C22A 111.1(17) . . ?
C24A Si1 C21A 94.5(8) . . ?
C22A Si1 C21A 142(2) . . ?
C20 C15 C14 121.3(4) . . ?
C20 C15 C16 117.9(4) . . ?
C16 C15 C14 120.8(4) . . ?
C15 C20 H20 119.3 . . ?
C19 C20 C15 121.4(4) . . ?
C19 C20 H20 119.3 . . ?
C18 O00A Si00 136.7(4) . . ?
C18 O00A Si1 130.6(4) . . ?
C15 C14 H14A 108.8 . . ?
C15 C14 H14B 108.8 . . ?
C15 C14 C13 113.7(3) . . ?
H14A C14 H14B 107.7 . . ?
C13 C14 H14A 108.8 . . ?
C13 C14 H14B 108.8 . . ?
C5 C6 C1 118.6(4) . . ?
C5 C6 C7 122.1(4) . . ?
C1 C6 C7 119.2(3) . . ?
N006 C8 H8 109.0 . . ?
N006 C8 C9 106.5(3) . . ?
N006 C8 C7 110.4(3) . . ?
C9 C8 H8 109.0 . . ?
C9 C8 C7 112.7(3) . . ?
C7 C8 H8 109.0 . . ?
C6 C5 H5 120.0 . . ?
C6 C5 C4 120.1(4) . . ?
C4 C5 H5 120.0 . . ?
O003 C13 C14 108.8(3) . . ?
O003 C13 H13 109.5 . . ?
O003 C13 C12 106.6(3) . . ?
C14 C13 H13 109.5 . . ?
C12 C13 C14 113.0(3) . . ?
C12 C13 H13 109.5 . . ?
C13 C12 H12A 109.4 . . ?
C13 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C11 C12 C13 111.3(3) . . ?
C11 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
O004 C11 N006 117.1(3) . . ?
O004 C11 C12 122.3(3) . . ?
N006 C11 C12 120.6(3) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C3 C2 C1 120.4(4) . . ?
S002 C10 S001 118.7(2) . . ?
N006 C10 S001 110.0(3) . . ?
N006 C10 S002 131.2(3) . . ?
S001 C9 H9A 110.8 . . ?
S001 C9 H9B 110.8 . . ?
C8 C9 S001 104.9(3) . . ?
C8 C9 H9A 110.8 . . ?
C8 C9 H9B 110.8 . . ?
H9A C9 H9B 108.8 . . ?
C6 C1 H1 119.6 . . ?
C2 C1 C6 120.8(4) . . ?
C2 C1 H1 119.6 . . ?
C6 C7 C8 111.6(3) . . ?
C6 C7 H7A 109.3 . . ?
C6 C7 H7B 109.3 . . ?
C8 C7 H7A 109.3 . . ?
C8 C7 H7B 109.3 . . ?
H7A C7 H7B 108.0 . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 121.0(4) . . ?
C17 C16 H16 119.5 . . ?
C5 C4 H4 119.8 . . ?
C3 C4 C5 120.4(4) . . ?
C3 C4 H4 119.8 . . ?
C20 C19 H19 120.1 . . ?
C20 C19 C18 119.9(5) . . ?
C18 C19 H19 120.1 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.7(4) . . ?
C4 C3 H3 120.1 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.2(4) . . ?
C18 C17 H17 119.9 . . ?
O00A C18 C19 121.2(5) . . ?
O00A C18 C17 119.2(5) . . ?
C17 C18 C19 119.5(4) . . ?
Si00 C22 H22A 109.5 . . ?
Si00 C22 H22B 109.5 . . ?
Si00 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C23A C24A Si1 112.1(12) . . ?
C23A C24A C26A 108.2(19) . . ?
C23A C24A C23B 114(4) . . ?
C26A C24A Si1 107.8(13) . . ?
C23B C24A Si1 108(4) . . ?
C23B C24A C26A 107(3) . . ?
Si00 C28 H28A 109.5 . . ?
Si00 C28 H28B 109.5 . . ?
Si00 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25A C21B Si00 115(6) . . ?
C25A C21B C22B 104(6) . . ?
C25A C21B C24B 114(7) . . ?
C22B C21B Si00 111.3(9) . . ?
C22B C21B C24B 108.0(18) . . ?
C24B C21B Si00 103.7(13) . . ?
Si1 C22A H22D 109.5 . . ?
Si1 C22A H22E 109.5 . . ?
Si1 C22A H22F 109.5 . . ?
H22D C22A H22E 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
Si1 C21A H21A 109.5 . . ?
Si1 C21A H21B 109.5 . . ?
Si1 C21A H21C 109.5 . . ?
H21A C21A H21B 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C21B C25A H25A 109.5 . . ?
C21B C25A H25B 109.5 . . ?
C21B C25A H25C 109.4 . . ?
H25A C25A H25B 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
C21B C22B H22G 109.5 . . ?
C21B C22B H22H 109.5 . . ?
C21B C22B H22I 109.5 . . ?
H22G C22B H22H 109.5 . . ?
H22G C22B H22I 109.5 . . ?
H22H C22B H22I 109.5 . . ?
C24A C23A H23A 109.5 . . ?
C24A C23A H23B 109.5 . . ?
C24A C23A H23C 109.5 . . ?
H23A C23A H23B 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C21B C24B H24A 109.5 . . ?
C21B C24B H24B 109.5 . . ?
C21B C24B H24C 109.5 . . ?
H24A C24B H24B 109.5 . . ?
H24A C24B H24C 109.5 . . ?
H24B C24B H24C 109.5 . . ?
C24A C26A H26A 109.5 . . ?
C24A C26A H26B 109.5 . . ?
C24A C26A H26C 109.5 . . ?
H26A C26A H26B 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C24A C23B H23D 109.5 . . ?
C24A C23B H23E 109.5 . . ?
C24A C23B H23F 109.5 . . ?
H23D C23B H23E 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 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
S001 C10 1.745(4) . ?
S001 C9 1.809(4) . ?
S002 C10 1.629(4) . ?
O003 H003 0.8200 . ?
O003 C13 1.442(4) . ?
O004 C11 1.208(4) . ?
Si00 O00A 1.542(5) . ?
Si00 C22 2.164(13) . ?
Si00 C28 1.879(15) . ?
Si00 C21B 1.856(13) . ?
N006 C8 1.484(5) . ?
N006 C11 1.426(5) . ?
N006 C10 1.380(5) . ?
Si1 O00A 1.681(5) . ?
Si1 C24A 1.861(14) . ?
Si1 C22A 1.93(4) . ?
Si1 C21A 2.043(15) . ?
C15 C20 1.386(6) . ?
C15 C14 1.506(6) . ?
C15 C16 1.392(6) . ?
C20 H20 0.9300 . ?
C20 C19 1.385(6) . ?
O00A C18 1.372(6) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C13 1.534(5) . ?
C6 C5 1.390(5) . ?
C6 C1 1.392(5) . ?
C6 C7 1.511(5) . ?
C8 H8 0.9800 . ?
C8 C9 1.516(5) . ?
C8 C7 1.538(5) . ?
C5 H5 0.9300 . ?
C5 C4 1.397(6) . ?
C13 H13 0.9800 . ?
C13 C12 1.514(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C11 1.510(5) . ?
C2 H2 0.9300 . ?
C2 C1 1.380(6) . ?
C2 C3 1.378(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C1 H1 0.9300 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C16 H16 0.9300 . ?
C16 C17 1.386(7) . ?
C4 H4 0.9300 . ?
C4 C3 1.375(6) . ?
C19 H19 0.9300 . ?
C19 C18 1.385(7) . ?
C3 H3 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.378(7) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C24A C23A 1.51(2) . ?
C24A C26A 1.53(3) . ?
C24A C23B 1.53(8) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C21B C25A 1.45(10) . ?
C21B C22B 1.505(16) . ?
C21B C24B 1.60(3) . ?
C22A H22D 0.9600 . ?
C22A H22E 0.9600 . ?
C22A H22F 0.9600 . ?
C21A H21A 0.9600 . ?
C21A H21B 0.9600 . ?
C21A H21C 0.9600 . ?
C25A H25A 0.9600 . ?
C25A H25B 0.9600 . ?
C25A H25C 0.9600 . ?
C22B H22G 0.9600 . ?
C22B H22H 0.9600 . ?
C22B H22I 0.9600 . ?
C23A H23A 0.9600 . ?
C23A H23B 0.9600 . ?
C23A H23C 0.9600 . ?
C24B H24A 0.9600 . ?
C24B H24B 0.9600 . ?
C24B H24C 0.9600 . ?
C26A H26A 0.9600 . ?
C26A H26B 0.9600 . ?
C26A H26C 0.9600 . ?
C23B H23D 0.9600 . ?
C23B H23E 0.9600 . ?
C23B H23F 0.9600 . ?
