#------------------------------------------------------------------------------
#$Date: 2022-02-26 01:12:25 +0200 (Sat, 26 Feb 2022) $
#$Revision: 273168 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/64/1566423.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_1566423
loop_
_publ_author_name
'Bunyamin, Amanda'
'Hua, Carol'
'Polyzos, Anastasios'
'Priebbenow, Daniel'
_publ_section_title
;
 Intramolecular Photochemical [2+1]-Cycloadditions of Nucleophilic Siloxy
 Carbenes 
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D2SC00203E
_journal_year                    2022
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C23 H29 N O5 S Si'
_chemical_formula_sum            'C23 H29 N O5 S Si'
_chemical_formula_weight         459.62
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-08-18
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-11-14 deposited with the CCDC.	2022-02-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.61(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.9200(18)
_cell_length_b                   18.338(4)
_cell_length_c                   14.723(3)
_cell_measurement_reflns_used    2214
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.68
_cell_measurement_theta_min      2.7
_cell_volume                     2374.5(9)
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'AS QEGUI'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 13.3
_diffrn_measured_fraction_theta_full 0.939
_diffrn_measured_fraction_theta_max 0.756
_diffrn_measurement_device_type  'MX2 Beamline Australian Synchrotron'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0702
_diffrn_reflns_av_unetI/netI     0.0688
_diffrn_reflns_Laue_measured_fraction_full 0.939
_diffrn_reflns_Laue_measured_fraction_max 0.756
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            36729
_diffrn_reflns_point_group_measured_fraction_full 0.926
_diffrn_reflns_point_group_measured_fraction_max 0.741
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.088
_diffrn_reflns_theta_min         1.789
_diffrn_source                   'MX2 Beamline Australian Synchrotron'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.220
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_description       block
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.491
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.098
_refine_ls_abs_structure_details
;
 Flack x determined using 5109 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         12315
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0465
_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)+(0.0843P)²+0.0886P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1244
_refine_ls_wR_factor_ref         0.1310
_reflns_Friedel_coverage         0.906
_reflns_Friedel_fraction_full    0.912
_reflns_Friedel_fraction_max     0.724
_reflns_number_gt                11602
_reflns_number_total             12315
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc00203e2.cif
_cod_data_source_block           dp-339x
_cod_original_cell_volume        2374.5(8)
_cod_database_code               1566423
_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.
;
_shelx_estimated_absorpt_t_max   0.978
_shelx_estimated_absorpt_t_min   0.957
_diffrn_measurement_detector_type 'Dectris Eiger 16M'
_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 Ternary CH refined with riding coordinates:
 C26(H26), C3(H3), C2(H2), C25(H25)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C24(H24A,H24B)
2.c Aromatic/amide H refined with riding coordinates:
 C30(H30), C40(H40), C33(H33), C9(H9), C44(H44), C15(H15), C19(H19), C43(H43),
 C32(H32), C7(H7), C10(H10), C18(H18), C41(H41), C16(H16)
2.d Idealised Me refined as rotating group:
 C46(H46A,H46B,H46C), C38(H38A,H38B,H38C), C11(H11A,H11B,H11C), C35(H35A,H35B,
 H35C), C37(H37A,H37B,H37C), C36(H36A,H36B,H36C), C13(H13A,H13B,H13C), C22(H22A,
 H22B,H22C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C45(H45A,H45B,H45C),
 C23(H23A,H23B,H23C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
S1 S -0.20453(6) 0.38762(3) 0.44565(4) 0.01688(13) Uani 1 1 d . . . . .
S2 S 0.29958(7) 0.62034(3) 0.36316(4) 0.01824(13) Uani 1 1 d . . . . .
Si1 Si 0.31608(7) 0.34077(4) 0.16606(4) 0.01893(15) Uani 1 1 d . . . . .
Si2 Si 0.82918(8) 0.65816(4) 0.08509(5) 0.02101(15) Uani 1 1 d . . . . .
O3 O 0.13814(19) 0.31087(11) 0.16576(11) 0.0183(3) Uani 1 1 d . . . . .
O1 O -0.2928(2) 0.32241(12) 0.44374(13) 0.0230(4) Uani 1 1 d . . . . .
O8 O 0.6521(2) 0.68827(11) 0.08441(11) 0.0198(3) Uani 1 1 d . . . . .
O9 O 0.2354(2) 0.67608(12) -0.02149(12) 0.0251(4) Uani 1 1 d . . . . .
O6 O 0.2261(2) 0.55486(11) 0.32483(13) 0.0249(4) Uani 1 1 d . . . . .
O2 O -0.2729(2) 0.45371(11) 0.40585(13) 0.0222(4) Uani 1 1 d . . . . .
O7 O 0.2152(2) 0.68701(11) 0.35926(14) 0.0246(4) Uani 1 1 d . . . . .
O4 O -0.0745(3) 0.41535(14) 0.04931(14) 0.0319(5) Uani 1 1 d . . . . .
N1 N -0.0617(2) 0.37137(12) 0.39242(13) 0.0167(4) Uani 1 1 d . . . . .
O10 O 0.4175(2) 0.59368(13) -0.03601(13) 0.0292(4) Uani 1 1 d . . . . .
O5 O -0.2789(2) 0.34604(14) 0.06118(13) 0.0286(5) Uani 1 1 d . . . . .
N2 N 0.4441(3) 0.63287(13) 0.30961(14) 0.0192(4) Uani 1 1 d . . . . .
C39 C -0.1294(3) 0.40703(14) 0.56183(16) 0.0187(5) Uani 1 1 d . . . . .
C4 C 0.5607(3) 0.67170(14) 0.14903(15) 0.0163(4) Uani 1 1 d . . . . .
C30 C 0.0246(3) 0.25488(14) 0.46857(15) 0.0167(4) Uani 1 1 d . . . . .
H30 H -0.0128 0.2696 0.5225 0.020 Uiso 1 1 calc R U . . .
C29 C 0.0058(3) 0.30075(13) 0.39194(15) 0.0154(4) Uani 1 1 d . . . . .
C14 C 0.3729(3) 0.60187(14) 0.47940(16) 0.0185(4) Uani 1 1 d . . . . .
C26 C -0.1076(3) 0.36459(14) 0.19541(16) 0.0183(4) Uani 1 1 d . . . . .
H26 H -0.1930 0.3505 0.2281 0.022 Uiso 1 1 calc R U . . .
C40 C -0.1724(3) 0.36446(16) 0.63098(18) 0.0242(5) Uani 1 1 d . . . . .
H40 H -0.2381 0.3238 0.6164 0.029 Uiso 1 1 calc R U . . .
C33 C 0.1351(3) 0.21295(15) 0.31131(16) 0.0191(5) Uani 1 1 d . . . . .
H33 H 0.1741 0.1981 0.2580 0.023 Uiso 1 1 calc R U . . .
C9 C 0.6741(3) 0.83288(16) 0.30739(17) 0.0215(5) Uani 1 1 d . . . . .
H9 H 0.7267 0.8778 0.3058 0.026 Uiso 1 1 calc R U . . .
C44 C -0.0320(3) 0.46617(16) 0.58219(17) 0.0226(5) Uani 1 1 d . . . . .
H44 H -0.0033 0.4948 0.5341 0.027 Uiso 1 1 calc R U . . .
C46 C 0.1188(3) 0.14022(15) 0.55223(17) 0.0217(5) Uani 1 1 d . . . . .
H46A H 0.1500 0.1705 0.6069 0.033 Uiso 1 1 calc R U . . .
H46B H 0.1973 0.1036 0.5479 0.033 Uiso 1 1 calc R U . . .
H46C H 0.0228 0.1157 0.5570 0.033 Uiso 1 1 calc R U . . .
C28 C 0.0620(3) 0.27987(13) 0.31145(15) 0.0158(4) Uani 1 1 d . . . . .
C15 C 0.4755(3) 0.54428(16) 0.50018(17) 0.0218(5) Uani 1 1 d . . . . .
H15 H 0.5081 0.5169 0.4523 0.026 Uiso 1 1 calc R U . . .
C1 C 0.5064(3) 0.57260(15) 0.26157(17) 0.0208(5) Uani 1 1 d . . . . .
H1A H 0.4402 0.5292 0.2608 0.025 Uiso 1 1 calc R U . . .
H1B H 0.6088 0.5596 0.2947 0.025 Uiso 1 1 calc R U . . .
C31 C 0.0974(3) 0.18767(14) 0.46723(16) 0.0185(4) Uani 1 1 d . . . . .
C34 C -0.1472(3) 0.37938(16) 0.09488(16) 0.0216(5) Uani 1 1 d . . . . .
C19 C 0.3273(3) 0.64285(17) 0.54914(19) 0.0263(6) Uani 1 1 d . . . . .
H19 H 0.2598 0.6829 0.5348 0.032 Uiso 1 1 calc R U . . .
C3 C 0.3979(3) 0.64450(15) 0.11193(16) 0.0190(5) Uani 1 1 d . . . . .
H3 H 0.3157 0.6616 0.1454 0.023 Uiso 1 1 calc R U . . .
C43 C 0.0230(4) 0.48290(17) 0.67409(18) 0.0267(5) Uani 1 1 d . . . . .
H43 H 0.0896 0.5232 0.6886 0.032 Uiso 1 1 calc R U . . .
C6 C 0.5204(3) 0.70112(14) 0.31040(15) 0.0161(4) Uani 1 1 d . . . . .
C5 C 0.5779(3) 0.72135(13) 0.23089(15) 0.0165(4) Uani 1 1 d . . . . .
C2 C 0.5165(3) 0.59474(15) 0.16430(16) 0.0193(5) Uani 1 1 d . . . . .
H2 H 0.5592 0.5572 0.1265 0.023 Uiso 1 1 calc R U . . .
C8 C 0.6173(3) 0.81281(15) 0.38690(16) 0.0188(4) Uani 1 1 d . . . . .
C32 C 0.1523(3) 0.16716(15) 0.38790(17) 0.0204(5) Uani 1 1 d . . . . .
H32 H 0.2021 0.1215 0.3859 0.024 Uiso 1 1 calc R U . . .
C25 C 0.0197(3) 0.40929(14) 0.24936(15) 0.0177(4) Uani 1 1 d . . . . .
H25 H 0.0689 0.4456 0.2130 0.021 Uiso 1 1 calc R U . . .
C38 C 0.3988(3) 0.37426(16) 0.28224(18) 0.0242(5) Uani 1 1 d . . . . .
H38A H 0.3335 0.4125 0.3010 0.036 Uiso 1 1 calc R U . . .
H38B H 0.5004 0.3942 0.2810 0.036 Uiso 1 1 calc R U . . .
H38C H 0.4064 0.3338 0.3263 0.036 Uiso 1 1 calc R U . . .
C12 C 0.3552(3) 0.63387(15) 0.01106(16) 0.0201(5) Uani 1 1 d . . . . .
C42 C -0.0187(4) 0.44107(18) 0.74492(19) 0.0285(6) Uani 1 1 d . . . . .
C11 C 0.6420(3) 0.85926(16) 0.47202(18) 0.0234(5) Uani 1 1 d . . . . .
H11A H 0.7015 0.8320 0.5229 0.035 Uiso 1 1 calc R U . . .
H11B H 0.5434 0.8725 0.4884 0.035 Uiso 1 1 calc R U . . .
H11C H 0.6970 0.9036 0.4604 0.035 Uiso 1 1 calc R U . . .
C7 C 0.5412(3) 0.74674(15) 0.38737(15) 0.0186(4) Uani 1 1 d . . . . .
H7 H 0.5027 0.7324 0.4410 0.022 Uiso 1 1 calc R U . . .
C10 C 0.6541(3) 0.78740(15) 0.23067(16) 0.0197(5) Uani 1 1 d . . . . .
H10 H 0.6932 0.8018 0.1772 0.024 Uiso 1 1 calc R U . . .
C24 C 0.0110(3) 0.43052(14) 0.34797(16) 0.0178(4) Uani 1 1 d . . . . .
H24A H 0.1146 0.4395 0.3823 0.021 Uiso 1 1 calc R U . . .
H24B H -0.0486 0.4760 0.3486 0.021 Uiso 1 1 calc R U . . .
C18 C 0.3816(4) 0.62459(19) 0.64016(19) 0.0317(6) Uani 1 1 d . . . . .
H18 H 0.3492 0.6520 0.6881 0.038 Uiso 1 1 calc R U . . .
C41 C -0.1171(4) 0.38262(18) 0.72245(18) 0.0295(6) Uani 1 1 d . . . . .
H41 H -0.1474 0.3544 0.7704 0.035 Uiso 1 1 calc R U . . .
C27 C 0.0501(3) 0.33071(14) 0.23156(15) 0.0166(4) Uani 1 1 d . . . . .
C16 C 0.5289(3) 0.52778(16) 0.59174(17) 0.0243(5) Uani 1 1 d . . . . .
H16 H 0.5988 0.4887 0.6063 0.029 Uiso 1 1 calc R U . . .
C17 C 0.4823(4) 0.56712(17) 0.66269(18) 0.0267(6) Uani 1 1 d . . . . .
C35 C -0.3293(4) 0.3539(2) -0.0369(2) 0.0393(8) Uani 1 1 d . . . . .
H35A H -0.2512 0.3347 -0.0701 0.059 Uiso 1 1 calc R U . . .
H35B H -0.3466 0.4056 -0.0520 0.059 Uiso 1 1 calc R U . . .
H35C H -0.4241 0.3267 -0.0552 0.059 Uiso 1 1 calc R U . . .
C37 C 0.4267(3) 0.26116(19) 0.1377(2) 0.0316(6) Uani 1 1 d . . . . .
H37A H 0.4162 0.2212 0.1805 0.047 Uiso 1 1 calc R U . . .
H37B H 0.5341 0.2747 0.1432 0.047 Uiso 1 1 calc R U . . .
H37C H 0.3884 0.2454 0.0745 0.047 Uiso 1 1 calc R U . . .
C36 C 0.3124(4) 0.4138(2) 0.0782(2) 0.0364(7) Uani 1 1 d . . . . .
H36A H 0.2593 0.3960 0.0187 0.055 Uiso 1 1 calc R U . . .
H36B H 0.4168 0.4273 0.0727 0.055 Uiso 1 1 calc R U . . .
H36C H 0.2591 0.4565 0.0970 0.055 Uiso 1 1 calc R U . . .
C13 C 0.1815(3) 0.67204(19) -0.11941(18) 0.0298(6) Uani 1 1 d . . . . .
H13A H 0.2633 0.6865 -0.1526 0.045 Uiso 1 1 calc R U . . .
H13B H 0.0947 0.7050 -0.1359 0.045 Uiso 1 1 calc R U . . .
H13C H 0.1500 0.6220 -0.1362 0.045 Uiso 1 1 calc R U . . .
C22 C 0.8305(4) 0.6070(2) -0.0231(2) 0.0329(7) Uani 1 1 d . . . . .
H22A H 0.7492 0.5705 -0.0306 0.049 Uiso 1 1 calc R U . . .
H22B H 0.9289 0.5826 -0.0206 0.049 Uiso 1 1 calc R U . . .
H22C H 0.8142 0.6409 -0.0753 0.049 Uiso 1 1 calc R U . . .
C20 C 0.5424(5) 0.5468(2) 0.7618(2) 0.0452(9) Uani 1 1 d . . . . .
H20A H 0.6522 0.5557 0.7751 0.068 Uiso 1 1 calc R U . . .
H20B H 0.5223 0.4951 0.7714 0.068 Uiso 1 1 calc R U . . .
H20C H 0.4916 0.5765 0.8030 0.068 Uiso 1 1 calc R U . . .
C21 C 0.8901(4) 0.5980(2) 0.1862(2) 0.0371(7) Uani 1 1 d . . . . .
H21A H 0.8661 0.6215 0.2418 0.056 Uiso 1 1 calc R U . . .
H21B H 1.0000 0.5896 0.1933 0.056 Uiso 1 1 calc R U . . .
H21C H 0.8364 0.5513 0.1767 0.056 Uiso 1 1 calc R U . . .
C45 C 0.0422(5) 0.4595(2) 0.8441(2) 0.0429(9) Uani 1 1 d . . . . .
H45A H 0.1493 0.4737 0.8500 0.064 Uiso 1 1 calc R U . . .
H45B H 0.0331 0.4169 0.8829 0.064 Uiso 1 1 calc R U . . .
H45C H -0.0164 0.5001 0.8638 0.064 Uiso 1 1 calc R U . . .
C23 C 0.9524(4) 0.7401(2) 0.0901(3) 0.0412(8) Uani 1 1 d . . . . .
H23A H 0.9107 0.7739 0.0407 0.062 Uiso 1 1 calc R U . . .
H23B H 1.0552 0.7255 0.0824 0.062 Uiso 1 1 calc R U . . .
H23C H 0.9564 0.7642 0.1499 0.062 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'
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
O1 S1 O2 120.15(12) . . ?
O1 S1 N1 108.05(12) . . ?
O1 S1 C39 107.84(12) . . ?
O2 S1 N1 105.72(11) . . ?
O2 S1 C39 106.95(12) . . ?
N1 S1 C39 107.56(11) . . ?
O6 S2 N2 105.81(12) . . ?
O6 S2 C14 106.98(12) . . ?
O7 S2 O6 119.70(12) . . ?
O7 S2 N2 108.17(12) . . ?
O7 S2 C14 108.12(12) . . ?
N2 S2 C14 107.51(11) . . ?
O3 Si1 C38 109.99(11) . . ?
O3 Si1 C37 106.35(12) . . ?
O3 Si1 C36 109.07(13) . . ?
C38 Si1 C36 111.22(15) . . ?
C37 Si1 C38 108.97(14) . . ?
C37 Si1 C36 111.13(17) . . ?
O8 Si2 C22 107.71(12) . . ?
O8 Si2 C21 110.52(12) . . ?
O8 Si2 C23 106.58(14) . . ?
C22 Si2 C21 110.21(16) . . ?
C22 Si2 C23 110.84(17) . . ?
C23 Si2 C21 110.87(19) . . ?
C27 O3 Si1 123.72(15) . . ?
C4 O8 Si2 125.93(16) . . ?
C12 O9 C13 116.1(2) . . ?
C29 N1 S1 122.12(17) . . ?
C29 N1 C24 116.64(19) . . ?
C24 N1 S1 121.10(17) . . ?
C34 O5 C35 115.5(2) . . ?
C1 N2 S2 121.20(18) . . ?
C6 N2 S2 122.26(17) . . ?
C6 N2 C1 116.5(2) . . ?
C40 C39 S1 119.4(2) . . ?
C40 C39 C44 121.3(2) . . ?
C44 C39 S1 119.23(19) . . ?
O8 C4 C3 116.97(19) . . ?
O8 C4 C5 115.2(2) . . ?
O8 C4 C2 120.8(2) . . ?
C5 C4 C3 116.36(19) . . ?
C2 C4 C3 59.46(16) . . ?
C2 C4 C5 116.59(19) . . ?
C29 C30 H30 119.5 . . ?
C31 C30 H30 119.5 . . ?
C31 C30 C29 121.0(2) . . ?
C30 C29 N1 122.4(2) . . ?
C30 C29 C28 120.2(2) . . ?
C28 C29 N1 117.3(2) . . ?
C15 C14 S2 118.81(18) . . ?
C19 C14 S2 120.5(2) . . ?
C19 C14 C15 120.6(2) . . ?
C34 C26 H26 116.9 . . ?
C34 C26 C25 117.1(2) . . ?
C34 C26 C27 117.8(2) . . ?
C25 C26 H26 116.9 . . ?
C25 C26 C27 58.54(16) . . ?
C27 C26 H26 116.9 . . ?
C39 C40 H40 120.7 . . ?
C39 C40 C41 118.5(3) . . ?
C41 C40 H40 120.7 . . ?
C28 C33 H33 119.4 . . ?
C28 C33 C32 121.3(2) . . ?
C32 C33 H33 119.4 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C10 C9 C8 120.4(2) . . ?
C39 C44 H44 120.4 . . ?
C39 C44 C43 119.1(3) . . ?
C43 C44 H44 120.4 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C31 C46 H46A 109.5 . . ?
C31 C46 H46B 109.5 . . ?
C31 C46 H46C 109.5 . . ?
C29 C28 C27 120.2(2) . . ?
C33 C28 C29 118.2(2) . . ?
C33 C28 C27 121.5(2) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 C14 119.0(2) . . ?
C16 C15 H15 120.5 . . ?
N2 C1 H1A 109.7 . . ?
N2 C1 H1B 109.7 . . ?
N2 C1 C2 110.0(2) . . ?
H1A C1 H1B 108.2 . . ?
C2 C1 H1A 109.7 . . ?
C2 C1 H1B 109.7 . . ?
C30 C31 C46 119.5(2) . . ?
C32 C31 C30 118.7(2) . . ?
C32 C31 C46 121.8(2) . . ?
O4 C34 O5 124.2(2) . . ?
O4 C34 C26 126.4(2) . . ?
O5 C34 C26 109.4(2) . . ?
C14 C19 H19 120.5 . . ?
C14 C19 C18 119.1(3) . . ?
C18 C19 H19 120.5 . . ?
C4 C3 H3 116.6 . . ?
C2 C3 C4 58.49(16) . . ?
C2 C3 H3 116.6 . . ?
C12 C3 C4 117.7(2) . . ?
C12 C3 H3 116.6 . . ?
C12 C3 C2 118.3(2) . . ?
C44 C43 H43 119.7 . . ?
C42 C43 C44 120.7(3) . . ?
C42 C43 H43 119.7 . . ?
C5 C6 N2 117.8(2) . . ?
C7 C6 N2 122.2(2) . . ?
C7 C6 C5 120.1(2) . . ?
C6 C5 C4 120.5(2) . . ?
C10 C5 C4 120.8(2) . . ?
C10 C5 C6 118.6(2) . . ?
C4 C2 C1 117.2(2) . . ?
C4 C2 C3 62.05(17) . . ?
C4 C2 H2 115.6 . . ?
C1 C2 C3 120.1(2) . . ?
C1 C2 H2 115.6 . . ?
C3 C2 H2 115.6 . . ?
C9 C8 C11 121.7(2) . . ?
C7 C8 C9 118.6(2) . . ?
C7 C8 C11 119.6(2) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 C33 120.6(2) . . ?
C31 C32 H32 119.7 . . ?
C26 C25 H25 116.0 . . ?
C26 C25 C24 119.2(2) . . ?
C24 C25 H25 116.0 . . ?
C27 C25 C26 61.91(16) . . ?
C27 C25 H25 116.0 . . ?
C27 C25 C24 117.0(2) . . ?
Si1 C38 H38A 109.5 . . ?
Si1 C38 H38B 109.5 . . ?
Si1 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O9 C12 C3 109.8(2) . . ?
O10 C12 O9 124.2(2) . . ?
O10 C12 C3 126.0(2) . . ?
C43 C42 C45 120.2(3) . . ?
C41 C42 C43 118.9(3) . . ?
C41 C42 C45 121.0(3) . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C6 C7 H7 119.4 . . ?
C8 C7 C6 121.2(2) . . ?
C8 C7 H7 119.4 . . ?
C9 C10 H10 119.4 . . ?
C5 C10 C9 121.2(2) . . ?
C5 C10 H10 119.4 . . ?
N1 C24 C25 109.4(2) . . ?
N1 C24 H24A 109.8 . . ?
N1 C24 H24B 109.8 . . ?
C25 C24 H24A 109.8 . . ?
C25 C24 H24B 109.8 . . ?
H24A C24 H24B 108.2 . . ?
C19 C18 H18 119.3 . . ?
C19 C18 C17 121.4(3) . . ?
C17 C18 H18 119.3 . . ?
C40 C41 H41 119.3 . . ?
C42 C41 C40 121.4(3) . . ?
C42 C41 H41 119.3 . . ?
O3 C27 C26 116.80(18) . . ?
O3 C27 C28 114.3(2) . . ?
O3 C27 C25 120.8(2) . . ?
C28 C27 C26 117.58(19) . . ?
C28 C27 C25 117.05(19) . . ?
C25 C27 C26 59.55(16) . . ?
C15 C16 H16 119.3 . . ?
C15 C16 C17 121.4(3) . . ?
C17 C16 H16 119.3 . . ?
C18 C17 C16 118.5(3) . . ?
C18 C17 C20 121.9(3) . . ?
C16 C17 C20 119.6(3) . . ?
O5 C35 H35A 109.5 . . ?
O5 C35 H35B 109.5 . . ?
O5 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si1 C37 H37A 109.5 . . ?
Si1 C37 H37B 109.5 . . ?
Si1 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si1 C36 H36A 109.5 . . ?
Si1 C36 H36B 109.5 . . ?
Si1 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O9 C13 H13A 109.5 . . ?
O9 C13 H13B 109.5 . . ?
O9 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si2 C22 H22A 109.5 . . ?
Si2 C22 H22B 109.5 . . ?
Si2 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
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 . . ?
Si2 C21 H21A 109.5 . . ?
Si2 C21 H21B 109.5 . . ?
Si2 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Si2 C23 H23A 109.5 . . ?
Si2 C23 H23B 109.5 . . ?
Si2 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 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
S1 O1 1.430(2) . ?
S1 O2 1.4370(19) . ?
S1 N1 1.631(2) . ?
S1 C39 1.766(2) . ?
S2 O6 1.437(2) . ?
S2 O7 1.432(2) . ?
S2 N2 1.635(2) . ?
S2 C14 1.760(3) . ?
Si1 O3 1.6786(19) . ?
Si1 C38 1.851(3) . ?
Si1 C37 1.848(3) . ?
Si1 C36 1.858(3) . ?
Si2 O8 1.672(2) . ?
Si2 C22 1.850(3) . ?
Si2 C21 1.859(3) . ?
Si2 C23 1.856(4) . ?
O3 C27 1.393(3) . ?
O8 C4 1.386(3) . ?
O9 C12 1.341(3) . ?
O9 C13 1.444(3) . ?
O4 C34 1.205(3) . ?
N1 C29 1.429(3) . ?
N1 C24 1.472(3) . ?
O10 C12 1.209(3) . ?
O5 C34 1.344(3) . ?
O5 C35 1.447(3) . ?
N2 C1 1.471(3) . ?
N2 C6 1.424(3) . ?
C39 C40 1.387(4) . ?
C39 C44 1.391(4) . ?
C4 C3 1.547(3) . ?
C4 C5 1.498(3) . ?
C4 C2 1.493(4) . ?
C30 H30 0.9500 . ?
C30 C29 1.395(3) . ?
C30 C31 1.395(3) . ?
C29 C28 1.415(3) . ?
C14 C15 1.397(3) . ?
C14 C19 1.387(3) . ?
C26 H26 1.0000 . ?
C26 C34 1.488(3) . ?
C26 C25 1.513(3) . ?
C26 C27 1.549(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.395(4) . ?
C33 H33 0.9500 . ?
C33 C28 1.390(3) . ?
C33 C32 1.394(4) . ?
C9 H9 0.9500 . ?
C9 C8 1.400(3) . ?
C9 C10 1.391(4) . ?
C44 H44 0.9500 . ?
C44 C43 1.394(4) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C46 C31 1.510(3) . ?
C28 C27 1.491(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.386(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.506(3) . ?
C31 C32 1.392(3) . ?
C19 H19 0.9500 . ?
C19 C18 1.388(4) . ?
C3 H3 1.0000 . ?
C3 C2 1.508(3) . ?
C3 C12 1.483(3) . ?
C43 H43 0.9500 . ?
C43 C42 1.394(4) . ?
C6 C5 1.404(3) . ?
C6 C7 1.396(3) . ?
C5 C10 1.389(3) . ?
C2 H2 1.0000 . ?
C8 C11 1.501(3) . ?
C8 C7 1.389(4) . ?
C32 H32 0.9500 . ?
C25 H25 1.0000 . ?
C25 C24 1.517(3) . ?
C25 C27 1.498(4) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C42 C41 1.390(5) . ?
C42 C45 1.509(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C7 H7 0.9500 . ?
C10 H10 0.9500 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C18 H18 0.9500 . ?
C18 C17 1.389(4) . ?
C41 H41 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.389(4) . ?
C17 C20 1.515(4) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 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
S1 N1 C29 C30 -37.6(3) . . . . ?
S1 N1 C29 C28 145.86(19) . . . . ?
S1 N1 C24 C25 -128.55(19) . . . . ?
S1 C39 C40 C41 -177.2(2) . . . . ?
S1 C39 C44 C43 177.8(2) . . . . ?
S2 N2 C1 C2 128.1(2) . . . . ?
S2 N2 C6 C5 -145.58(19) . . . . ?
S2 N2 C6 C7 35.6(3) . . . . ?
S2 C14 C15 C16 -177.5(2) . . . . ?
S2 C14 C19 C18 176.9(2) . . . . ?
Si1 O3 C27 C26 124.8(2) . . . . ?
Si1 O3 C27 C28 -92.4(2) . . . . ?
Si1 O3 C27 C25 55.9(3) . . . . ?
Si2 O8 C4 C3 -129.6(2) . . . . ?
Si2 O8 C4 C5 88.1(3) . . . . ?
Si2 O8 C4 C2 -60.8(3) . . . . ?
O1 S1 N1 C29 -30.8(2) . . . . ?
O1 S1 N1 C24 153.68(18) . . . . ?
O1 S1 C39 C40 -5.3(2) . . . . ?
O1 S1 C39 C44 176.7(2) . . . . ?
O8 C4 C3 C2 111.5(2) . . . . ?
O8 C4 C3 C12 3.7(3) . . . . ?
O8 C4 C5 C6 -164.9(2) . . . . ?
O8 C4 C5 C10 13.5(3) . . . . ?
O8 C4 C2 C1 143.4(2) . . . . ?
O8 C4 C2 C3 -105.2(2) . . . . ?
O6 S2 N2 C1 -20.0(2) . . . . ?
O6 S2 N2 C6 163.00(18) . . . . ?
O6 S2 C14 C15 57.7(2) . . . . ?
O6 S2 C14 C19 -121.0(2) . . . . ?
O2 S1 N1 C29 -160.62(18) . . . . ?
O2 S1 N1 C24 23.9(2) . . . . ?
O2 S1 C39 C40 125.2(2) . . . . ?
O2 S1 C39 C44 -52.8(2) . . . . ?
O7 S2 N2 C1 -149.38(19) . . . . ?
O7 S2 N2 C6 33.6(2) . . . . ?
O7 S2 C14 C15 -172.1(2) . . . . ?
O7 S2 C14 C19 9.2(3) . . . . ?
N1 S1 C39 C40 -121.6(2) . . . . ?
N1 S1 C39 C44 60.4(2) . . . . ?
N1 C29 C28 C33 176.8(2) . . . . ?
N1 C29 C28 C27 0.2(3) . . . . ?
N2 S2 C14 C15 -55.5(2) . . . . ?
N2 S2 C14 C19 125.8(2) . . . . ?
N2 C1 C2 C4 37.4(3) . . . . ?
N2 C1 C2 C3 -34.5(3) . . . . ?
N2 C6 C5 C4 -0.9(3) . . . . ?
N2 C6 C5 C10 -179.3(2) . . . . ?
N2 C6 C7 C8 179.4(2) . . . . ?
C39 S1 N1 C29 85.4(2) . . . . ?
C39 S1 N1 C24 -90.1(2) . . . . ?
C39 C40 C41 C42 -1.2(4) . . . . ?
C39 C44 C43 C42 0.0(4) . . . . ?
C4 C3 C2 C1 106.9(3) . . . . ?
C4 C3 C12 O9 -120.9(2) . . . . ?
C4 C3 C12 O10 59.0(4) . . . . ?
C4 C5 C10 C9 -178.2(2) . . . . ?
C30 C29 C28 C33 0.2(3) . . . . ?
C30 C29 C28 C27 -176.4(2) . . . . ?
C30 C31 C32 C33 0.1(4) . . . . ?
C29 N1 C24 C25 55.7(3) . . . . ?
C29 C30 C31 C46 178.6(2) . . . . ?
C29 C30 C31 C32 0.4(4) . . . . ?
C29 C28 C27 O3 166.5(2) . . . . ?
C29 C28 C27 C26 -51.0(3) . . . . ?
C29 C28 C27 C25 17.0(3) . . . . ?
C14 S2 N2 C1 94.1(2) . . . . ?
C14 S2 N2 C6 -83.0(2) . . . . ?
C14 C15 C16 C17 0.1(4) . . . . ?
C14 C19 C18 C17 1.1(5) . . . . ?
C26 C25 C24 N1 34.9(3) . . . . ?
C26 C25 C27 O3 105.0(2) . . . . ?
C26 C25 C27 C28 -107.6(2) . . . . ?
C40 C39 C44 C43 -0.1(4) . . . . ?
C33 C28 C27 O3 -10.0(3) . . . . ?
C33 C28 C27 C26 132.6(2) . . . . ?
C33 C28 C27 C25 -159.5(2) . . . . ?
C9 C8 C7 C6 -0.4(4) . . . . ?
C44 C39 C40 C41 0.7(4) . . . . ?
C44 C43 C42 C41 -0.5(4) . . . . ?
C44 C43 C42 C45 179.7(3) . . . . ?
C46 C31 C32 C33 -178.1(2) . . . . ?
C28 C33 C32 C31 -0.4(4) . . . . ?
C15 C14 C19 C18 -1.8(4) . . . . ?
C15 C16 C17 C18 -0.8(5) . . . . ?
C15 C16 C17 C20 179.4(3) . . . . ?
C1 N2 C6 C5 37.2(3) . . . . ?
C1 N2 C6 C7 -141.6(2) . . . . ?
C31 C30 C29 N1 -177.0(2) . . . . ?
C31 C30 C29 C28 -0.6(3) . . . . ?
C34 C26 C25 C24 145.6(2) . . . . ?
C34 C26 C25 C27 -107.5(2) . . . . ?
C34 C26 C27 O3 -5.3(3) . . . . ?
C34 C26 C27 C28 -146.9(2) . . . . ?
C34 C26 C27 C25 106.4(3) . . . . ?
C19 C14 C15 C16 1.2(4) . . . . ?
C19 C18 C17 C16 0.2(5) . . . . ?
C19 C18 C17 C20 179.9(3) . . . . ?
C3 C4 C5 C6 52.6(3) . . . . ?
C3 C4 C5 C10 -129.0(2) . . . . ?
C3 C4 C2 C1 -111.4(2) . . . . ?
C43 C42 C41 C40 1.1(4) . . . . ?
C6 N2 C1 C2 -54.7(3) . . . . ?
C6 C5 C10 C9 0.2(4) . . . . ?
C5 C4 C3 C2 -106.7(2) . . . . ?
C5 C4 C3 C12 145.5(2) . . . . ?
C5 C4 C2 C1 -5.1(3) . . . . ?
C5 C4 C2 C3 106.3(2) . . . . ?
C5 C6 C7 C8 0.6(4) . . . . ?
C2 C4 C3 C12 -107.8(3) . . . . ?
C2 C4 C5 C6 -14.7(3) . . . . ?
C2 C4 C5 C10 163.7(2) . . . . ?
C2 C3 C12 O9 171.9(2) . . . . ?
C2 C3 C12 O10 -8.2(4) . . . . ?
C8 C9 C10 C5 -0.1(4) . . . . ?
C32 C33 C28 C29 0.3(4) . . . . ?
C32 C33 C28 C27 176.9(2) . . . . ?
C25 C26 C34 O4 11.8(4) . . . . ?
C25 C26 C34 O5 -168.2(2) . . . . ?
C25 C26 C27 O3 -111.7(2) . . . . ?
C25 C26 C27 C28 106.7(2) . . . . ?
C38 Si1 O3 C27 19.9(2) . . . . ?
C12 C3 C2 C4 106.8(2) . . . . ?
C12 C3 C2 C1 -146.2(2) . . . . ?
C11 C8 C7 C6 -178.0(2) . . . . ?
C7 C6 C5 C4 178.0(2) . . . . ?
C7 C6 C5 C10 -0.5(3) . . . . ?
C10 C9 C8 C11 177.7(2) . . . . ?
C10 C9 C8 C7 0.1(4) . . . . ?
C24 N1 C29 C30 138.1(2) . . . . ?
C24 N1 C29 C28 -38.4(3) . . . . ?
C24 C25 C27 O3 -144.7(2) . . . . ?
C24 C25 C27 C26 110.4(2) . . . . ?
C24 C25 C27 C28 2.8(3) . . . . ?
C27 C26 C34 O4 -55.0(4) . . . . ?
C27 C26 C34 O5 124.9(3) . . . . ?
C27 C26 C25 C24 -106.9(2) . . . . ?
C27 C25 C24 N1 -36.4(3) . . . . ?
C35 O5 C34 O4 1.8(5) . . . . ?
C35 O5 C34 C26 -178.2(3) . . . . ?
C37 Si1 O3 C27 137.8(2) . . . . ?
C36 Si1 O3 C27 -102.3(2) . . . . ?
C13 O9 C12 O10 -0.4(4) . . . . ?
C13 O9 C12 C3 179.4(2) . . . . ?
C22 Si2 O8 C4 120.4(2) . . . . ?
C21 Si2 O8 C4 0.0(3) . . . . ?
C45 C42 C41 C40 -179.1(3) . . . . ?
C23 Si2 O8 C4 -120.6(2) . . . . ?
