#------------------------------------------------------------------------------
#$Date: 2025-10-06 11:37:54 +0200 (Mon 06 de Oct de 2025) $
#$Revision: 302666 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/54/1575480.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_1575480
loop_
_publ_author_name
'Wang, Chenglong'
'Yang, Jie'
'Miao, Guanfeng'
'Ma, Zhiying'
'Wang, Guangxia'
'Wang, Hua'
_publ_section_title
;
 Ag-induced homochiral versus heterochiral double helicates based
 on cyclooctatetrathiophene-bipyridine.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13048
_journal_page_last               13052
_journal_paper_doi               10.1039/d5dt01584g
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C42 H36 N4 S4 Si2'
_chemical_formula_sum            'C42 H36 N4 S4 Si2'
_chemical_formula_weight         781.17
_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_creation_date             2021-01-12
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2025-04-08 deposited with the CCDC.	2025-08-15 downloaded from the CCDC.
;
_cell_angle_alpha                102.507(5)
_cell_angle_beta                 97.552(5)
_cell_angle_gamma                110.270(5)
_cell_formula_units_Z            4
_cell_length_a                   13.7578(13)
_cell_length_b                   15.9691(16)
_cell_length_c                   20.936(2)
_cell_measurement_reflns_used    9746
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      68.293
_cell_measurement_theta_min      3.245
_cell_volume                     4104.0(7)
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.29
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0647
_diffrn_reflns_av_unetI/netI     0.0564
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            49797
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.507
_diffrn_reflns_theta_min         2.219
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.954
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1029 before and 0.0709 after correction. The Ratio of minimum to maximum transmission is 0.7606. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_description       block
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.268
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     965
_refine_ls_number_reflns         15019
_refine_ls_number_restraints     41
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0453
_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)+(0.0576P)²+0.8420P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1141
_refine_ls_wR_factor_ref         0.1248
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11622
_reflns_number_total             15019
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt01584g2.cif
_cod_data_source_block           b
_cod_depositor_comments
'Adding full bibliography for 1575480--1575481.cif.'
_cod_database_code               1575480
_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   0.634
_shelx_estimated_absorpt_t_min   0.514
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Si1'-C39' = C1A-Si2A
 1.84 with sigma of 0.02
 Si2A-C1C
 1.84 with sigma of 0.02
 C1B-Si2A
 1.84 with sigma of 0.02
 C1B-C1C
 3 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C41') \\sim Ueq, Uanis(C1A) \\sim Ueq, Uanis(C1C) \\sim Ueq, Uanis(C42')
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C40') \\sim Ueq, Uanis(C1B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C41') = Uanis(C1A)
Uanis(C40') = Uanis(C1B)
Uanis(C42') = Uanis(C1C)
Uanis(Si2') = Uanis(Si2A)
4. Others
 Sof(Si2A)=Sof(C1C)=Sof(H1CA)=Sof(H1CB)=Sof(H1CC)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=
 Sof(H1AC)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(H1BC)=1-FVAR(1)
 Sof(Si2')=Sof(C40')=Sof(H40A)=Sof(H40B)=Sof(H40C)=Sof(C41')=Sof(H41A)=
 Sof(H41B)=Sof(H41C)=Sof(C42')=Sof(H42A)=Sof(H42B)=Sof(H42C)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C2'(H2'), C7'(H7'), C10'(H10'), C15'(H15'), C18'(H18'), C19'(H19'),
 C20'(H20'), C23'(H23'), C24'(H24'), C25'(H25'), C26'(H26'), C28'(H28'),
 C29'(H29'), C30'(H30'), C33'(H33'), C34'(H34'), C35'(H35'), C36'(H36'), C2(H2),
  C7(H7), C10(H10), C15(H15), C18(H18), C19(H19), C20(H20), C23(H23), C24(H24),
 C25(H25), C26(H26), C28(H28), C29(H29), C30(H30), C33(H33), C34(H34), C35(H35),
  C36(H36)
5.b Idealised Me refined as rotating group:
 C1C(H1CA,H1CB,H1CC), C1A(H1AA,H1AB,H1AC), C1B(H1BA,H1BB,H1BC), C37'(H37A,H37B,
 H37C), C38'(H38A,H38B,H38C), C39'(H39A,H39B,H39C), C40'(H40A,H40B,H40C),
 C41'(H41A,H41B,H41C), C42'(H42A,H42B,H42C), C37(H37D,H37E,H37F), C38(H38D,H38E,
 H38F), C39(H39D,H39E,H39F), C40(H40D,H40E,H40F), C41(H41D,H41E,H41F), C42(H42D,
 H42E,H42F)
;
_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
S1' S 1.06122(5) 0.25642(4) 0.37325(3) 0.04772(15) Uani 1 1 d . . . . .
S2' S 1.12221(5) 0.48705(5) 0.39884(4) 0.05159(16) Uani 1 1 d . . . . .
S3' S 0.69467(4) 0.25366(4) 0.16796(3) 0.04096(13) Uani 1 1 d . . . . .
S4' S 0.90924(6) 0.33947(5) 0.09813(3) 0.05418(17) Uani 1 1 d . . . . .
Si1' Si 1.12274(6) 0.68534(5) 0.45797(4) 0.04821(17) Uani 1 1 d D . . . .
Si2A Si 1.0670(10) 0.3478(12) 0.0101(7) 0.0945(9) Uani 0.273(16) 1 d D . P A 2
Si2' Si 1.0969(5) 0.3526(4) 0.0211(3) 0.0945(9) Uani 0.727(16) 1 d . . P A 1
N1' N 1.12157(17) 0.10928(14) 0.39944(12) 0.0479(5) Uani 1 1 d . . . . .
N2' N 1.1908(3) -0.0062(2) 0.51791(16) 0.0745(8) Uani 1 1 d . . . . .
N3' N 0.46955(16) 0.19383(15) 0.18872(11) 0.0449(5) Uani 1 1 d . . . . .
N4' N 0.1875(2) 0.0720(3) 0.12566(17) 0.1022(13) Uani 1 1 d . . . . .
C1' C 1.07654(19) 0.17295(17) 0.31282(13) 0.0447(5) Uani 1 1 d . . . . .
C1C C 0.995(2) 0.398(3) -0.0383(14) 0.163(5) Uani 0.273(16) 1 d D U P A 2
H1CA H 0.9926 0.4520 -0.0092 0.245 Uiso 0.273(16) 1 calc GR . P A 2
H1CB H 0.9245 0.3530 -0.0586 0.245 Uiso 0.273(16) 1 calc GR . P A 2
H1CC H 1.0313 0.4151 -0.0727 0.245 Uiso 0.273(16) 1 calc GR . P A 2
C1A C 1.124(4) 0.270(3) -0.030(2) 0.165(6) Uani 0.273(16) 1 d D U P A 2
H1AA H 1.0811 0.2353 -0.0744 0.248 Uiso 0.273(16) 1 calc GR . P A 2
H1AB H 1.1268 0.2278 -0.0042 0.248 Uiso 0.273(16) 1 calc GR . P A 2
H1AC H 1.1948 0.3054 -0.0333 0.248 Uiso 0.273(16) 1 calc GR . P A 2
C1B C 1.204(3) 0.444(3) 0.052(3) 0.170(6) Uani 0.273(16) 1 d D U P A 2
H1BA H 1.2141 0.4561 0.0997 0.255 Uiso 0.273(16) 1 calc GR . P A 2
H1BB H 1.2080 0.4991 0.0394 0.255 Uiso 0.273(16) 1 calc GR . P A 2
H1BC H 1.2576 0.4240 0.0372 0.255 Uiso 0.273(16) 1 calc GR . P A 2
C2' C 1.05303(19) 0.18382(17) 0.25001(13) 0.0438(5) Uani 1 1 d . . . . .
H2' H 1.0559 0.1446 0.2110 0.053 Uiso 1 1 calc R . . . .
C3' C 1.02374(18) 0.26153(17) 0.25065(12) 0.0417(5) Uani 1 1 d . . . . .
C4' C 1.02741(19) 0.30896(17) 0.31471(12) 0.0416(5) Uani 1 1 d . . . . .
C5' C 1.01954(19) 0.39864(17) 0.33801(12) 0.0409(5) Uani 1 1 d . . . . .
C6' C 0.93850(18) 0.42623(16) 0.32073(12) 0.0383(5) Uani 1 1 d . . . . .
C7' C 0.96195(19) 0.52021(16) 0.35709(12) 0.0414(5) Uani 1 1 d . . . . .
H7' H 0.9153 0.5498 0.3511 0.050 Uiso 1 1 calc R . . . .
C8' C 1.0587(2) 0.56302(18) 0.40146(14) 0.0467(6) Uani 1 1 d . . . . .
C9' C 0.65191(19) 0.29627(16) 0.23703(12) 0.0394(5) Uani 1 1 d . . . . .
C10' C 0.73653(18) 0.35455(16) 0.28886(12) 0.0392(5) Uani 1 1 d . . . . .
H10' H 0.7291 0.3842 0.3303 0.047 Uiso 1 1 calc R . . . .
C11' C 0.83669(18) 0.36514(16) 0.27304(12) 0.0372(5) Uani 1 1 d . . . . .
C12' C 0.82671(18) 0.31441(16) 0.20892(11) 0.0376(5) Uani 1 1 d . . . . .
C13' C 0.91160(19) 0.31217(17) 0.17374(12) 0.0404(5) Uani 1 1 d . . . . .
C14' C 0.99831(19) 0.29036(17) 0.19054(12) 0.0419(5) Uani 1 1 d . . . . .
C15' C 1.0602(2) 0.2964(2) 0.14046(14) 0.0549(7) Uani 1 1 d . . . . .
H15' H 1.1212 0.2833 0.1439 0.066 Uiso 1 1 calc R . . . .
C16' C 1.0241(3) 0.3225(2) 0.08804(15) 0.0627(8) Uani 1 1 d . . . . .
C17' C 1.11150(19) 0.10433(17) 0.33424(14) 0.0471(6) Uani 1 1 d . . . . .
C18' C 1.1335(2) 0.03866(19) 0.28865(17) 0.0569(7) Uani 1 1 d . . . . .
H18' H 1.1244 0.0356 0.2433 0.068 Uiso 1 1 calc R . . . .
C19' C 1.1695(3) -0.0216(2) 0.31368(18) 0.0639(8) Uani 1 1 d . . . . .
H19' H 1.1864 -0.0652 0.2852 0.077 Uiso 1 1 calc R . . . .
C20' C 1.1801(3) -0.0164(2) 0.38101(18) 0.0620(8) Uani 1 1 d . . . . .
H20' H 1.2048 -0.0561 0.3983 0.074 Uiso 1 1 calc R . . . .
C21' C 1.1536(2) 0.04860(18) 0.42264(16) 0.0519(6) Uani 1 1 d . . . . .
C22' C 1.1546(2) 0.05164(18) 0.49393(16) 0.0540(7) Uani 1 1 d . . . . .
C23' C 1.1143(2) 0.1076(2) 0.53260(16) 0.0594(7) Uani 1 1 d . . . . .
H23' H 1.0903 0.1474 0.5150 0.071 Uiso 1 1 calc R . . . .
C24' C 1.1098(3) 0.1039(3) 0.59740(18) 0.0720(9) Uani 1 1 d . . . . .
H24' H 1.0840 0.1420 0.6242 0.086 Uiso 1 1 calc R . . . .
C25' C 1.1437(3) 0.0436(2) 0.62176(19) 0.0740(9) Uani 1 1 d . . . . .
H25' H 1.1399 0.0383 0.6648 0.089 Uiso 1 1 calc R . . . .
C26' C 1.1834(3) -0.0089(3) 0.5804(2) 0.0793(10) Uani 1 1 d . . . . .
H26' H 1.2069 -0.0496 0.5972 0.095 Uiso 1 1 calc R . . . .
C27' C 0.53851(18) 0.27039(17) 0.23617(12) 0.0410(5) Uani 1 1 d . . . . .
C28' C 0.5056(2) 0.3247(2) 0.28324(15) 0.0535(6) Uani 1 1 d . . . . .
H28' H 0.5553 0.3764 0.3163 0.064 Uiso 1 1 calc R . . . .
C29' C 0.3986(2) 0.3005(2) 0.27990(18) 0.0680(9) Uani 1 1 d . . . . .
H29' H 0.3748 0.3360 0.3105 0.082 Uiso 1 1 calc R . . . .
C30' C 0.3274(2) 0.2235(2) 0.23107(17) 0.0648(8) Uani 1 1 d . . . . .
H30' H 0.2547 0.2065 0.2277 0.078 Uiso 1 1 calc R . . . .
C31' C 0.3650(2) 0.1711(2) 0.18678(14) 0.0508(6) Uani 1 1 d . . . . .
C32' C 0.2903(2) 0.0847(2) 0.13446(15) 0.0602(7) Uani 1 1 d . . . . .
C33' C 0.3247(3) 0.0225(2) 0.09857(18) 0.0728(9) Uani 1 1 d . . . . .
H33' H 0.3970 0.0346 0.1053 0.087 Uiso 1 1 calc R . . . .
C34' C 0.2524(4) -0.0581(3) 0.0524(2) 0.0968(13) Uani 1 1 d . . . . .
H34' H 0.2743 -0.1021 0.0288 0.116 Uiso 1 1 calc R . . . .
C35' C 0.1473(4) -0.0713(4) 0.0426(2) 0.117(2) Uani 1 1 d . . . . .
H35' H 0.0962 -0.1240 0.0111 0.141 Uiso 1 1 calc R . . . .
C36' C 0.1189(3) -0.0060(5) 0.0796(3) 0.137(3) Uani 1 1 d . . . . .
H36' H 0.0470 -0.0161 0.0724 0.165 Uiso 1 1 calc R . . . .
C37' C 1.2427(3) 0.7512(3) 0.4320(2) 0.0777(10) Uani 1 1 d . . . . .
H37A H 1.2226 0.7573 0.3881 0.117 Uiso 1 1 calc GR . . . .
H37B H 1.2898 0.7186 0.4309 0.117 Uiso 1 1 calc GR . . . .
H37C H 1.2782 0.8118 0.4634 0.117 Uiso 1 1 calc GR . . . .
C38' C 1.1585(3) 0.6804(3) 0.54528(17) 0.0779(10) Uani 1 1 d . . . . .
H38A H 1.2068 0.6494 0.5477 0.117 Uiso 1 1 calc GR . . . .
H38B H 1.0953 0.6468 0.5584 0.117 Uiso 1 1 calc GR . . . .
H38C H 1.1917 0.7425 0.5749 0.117 Uiso 1 1 calc GR . . . .
C39' C 1.0242(3) 0.7387(2) 0.4480(2) 0.0810(11) Uani 1 1 d D . . . .
H39A H 0.9626 0.7058 0.4628 0.122 Uiso 1 1 calc GR . . . .
H39B H 1.0039 0.7354 0.4015 0.122 Uiso 1 1 calc GR . . . .
H39C H 1.0549 0.8026 0.4744 0.122 Uiso 1 1 calc GR . . . .
C40' C 1.1957(12) 0.4727(10) 0.0514(12) 0.170(6) Uani 0.727(16) 1 d . U P A 1
H40A H 1.2402 0.4812 0.0936 0.255 Uiso 0.727(16) 1 calc GR . P A 1
H40B H 1.1600 0.5149 0.0572 0.255 Uiso 0.727(16) 1 calc GR . P A 1
H40C H 1.2387 0.4848 0.0192 0.255 Uiso 0.727(16) 1 calc GR . P A 1
C41' C 1.1538(13) 0.2627(11) -0.0017(7) 0.165(6) Uani 0.727(16) 1 d . U P A 1
H41A H 1.0995 0.2020 -0.0099 0.248 Uiso 0.727(16) 1 calc GR . P A 1
H41B H 1.2108 0.2726 0.0345 0.248 Uiso 0.727(16) 1 calc GR . P A 1
H41C H 1.1805 0.2674 -0.0415 0.248 Uiso 0.727(16) 1 calc GR . P A 1
C42' C 0.9864(10) 0.3281(12) -0.0554(5) 0.163(5) Uani 0.727(16) 1 d . U P A 1
H42A H 0.9554 0.3737 -0.0468 0.245 Uiso 0.727(16) 1 calc GR . P A 1
H42B H 0.9326 0.2672 -0.0633 0.245 Uiso 0.727(16) 1 calc GR . P A 1
H42C H 1.0161 0.3314 -0.0942 0.245 Uiso 0.727(16) 1 calc GR . P A 1
S1 S 0.01675(5) 0.23789(4) 0.76217(4) 0.04971(16) Uani 1 1 d . . . . .
S2 S 0.17047(5) 0.14091(4) 0.82304(4) 0.04905(15) Uani 1 1 d . . . . .
S3 S 0.47005(5) 0.43828(4) 0.69225(3) 0.04822(15) Uani 1 1 d . . . . .
S4 S 0.49750(5) 0.55056(5) 0.85689(3) 0.05084(16) Uani 1 1 d . . . . .
Si1 Si 0.27792(6) -0.00460(5) 0.82315(4) 0.04899(17) Uani 1 1 d . . . . .
Si2 Si 0.48974(7) 0.68310(5) 0.99101(4) 0.05570(19) Uani 1 1 d . . . . .
N1 N -0.18376(18) 0.25821(17) 0.74996(12) 0.0527(5) Uani 1 1 d . . . . .
N2 N -0.4490(2) 0.1365(2) 0.6655(2) 0.0973(11) Uani 1 1 d . . . . .
N3 N 0.54221(17) 0.39497(15) 0.56759(11) 0.0466(5) Uani 1 1 d . . . . .
N4 N 0.67190(19) 0.47445(17) 0.44116(12) 0.0557(6) Uani 1 1 d . . . . .
C1 C 0.0030(2) 0.34311(18) 0.77457(13) 0.0462(6) Uani 1 1 d . . . . .
C2 C 0.0999(2) 0.41483(18) 0.79399(13) 0.0458(6) Uani 1 1 d . . . . .
H2 H 0.1082 0.4768 0.8022 0.055 Uiso 1 1 calc R . . . .
C3 C 0.1876(2) 0.38662(17) 0.80063(12) 0.0424(5) Uani 1 1 d . . . . .
C4 C 0.15373(19) 0.29132(17) 0.78484(12) 0.0423(5) Uani 1 1 d . . . . .
C5 C 0.2147(2) 0.23345(16) 0.78902(13) 0.0428(5) Uani 1 1 d . . . . .
C6 C 0.30477(19) 0.23583(16) 0.76682(12) 0.0415(5) Uani 1 1 d . . . . .
C7 C 0.3360(2) 0.16327(17) 0.77827(13) 0.0453(5) Uani 1 1 d . . . . .
H7 H 0.3960 0.1561 0.7664 0.054 Uiso 1 1 calc R . . . .
C8 C 0.2715(2) 0.10507(17) 0.80788(14) 0.0472(6) Uani 1 1 d . . . . .
C9 C 0.4463(2) 0.32846(18) 0.64288(13) 0.0461(6) Uani 1 1 d . . . . .
C10 C 0.3880(2) 0.26243(18) 0.66922(13) 0.0457(5) Uani 1 1 d . . . . .
H10 H 0.3679 0.1990 0.6497 0.055 Uiso 1 1 calc R . . . .
C11 C 0.3605(2) 0.29856(17) 0.72903(13) 0.0427(5) Uani 1 1 d . . . . .
C12 C 0.3978(2) 0.39367(17) 0.74782(12) 0.0434(5) Uani 1 1 d . . . . .
C13 C 0.3873(2) 0.45635(16) 0.80645(12) 0.0428(5) Uani 1 1 d . . . . .
C14 C 0.2976(2) 0.45423(16) 0.82969(12) 0.0422(5) Uani 1 1 d . . . . .
C15 C 0.3218(2) 0.52953(17) 0.88806(13) 0.0464(6) Uani 1 1 d . . . . .
H15 H 0.2698 0.5383 0.9097 0.056 Uiso 1 1 calc R . . . .
C16 C 0.4260(2) 0.58773(18) 0.91003(13) 0.0497(6) Uani 1 1 d . . . . .
C17 C -0.1052(2) 0.34239(19) 0.76326(14) 0.0496(6) Uani 1 1 d . . . . .
C18 C -0.1239(3) 0.4230(2) 0.76524(17) 0.0627(8) Uani 1 1 d . . . . .
H18 H -0.0679 0.4805 0.7754 0.075 Uiso 1 1 calc R . . . .
C19 C -0.2287(3) 0.4149(2) 0.7516(2) 0.0745(9) Uani 1 1 d . . . . .
H19 H -0.2442 0.4672 0.7520 0.089 Uiso 1 1 calc R . . . .
C20 C -0.3095(3) 0.3291(2) 0.73751(19) 0.0693(9) Uani 1 1 d . . . . .
H20 H -0.3801 0.3227 0.7288 0.083 Uiso 1 1 calc R . . . .
C21 C -0.2842(2) 0.2524(2) 0.73646(16) 0.0587(7) Uani 1 1 d . . . . .
C22 C -0.3672(2) 0.1563(2) 0.71662(19) 0.0657(8) Uani 1 1 d . . . . .
C23 C -0.3583(3) 0.0910(3) 0.7479(2) 0.0786(10) Uani 1 1 d . . . . .
H23 H -0.3030 0.1072 0.7848 0.094 Uiso 1 1 calc R . . . .
C24 C -0.4329(4) 0.0013(3) 0.7237(3) 0.0994(14) Uani 1 1 d . . . . .
H24 H -0.4279 -0.0440 0.7439 0.119 Uiso 1 1 calc R . . . .
C25 C -0.5145(4) -0.0212(3) 0.6697(3) 0.1027(15) Uani 1 1 d . . . . .
H25 H -0.5644 -0.0819 0.6518 0.123 Uiso 1 1 calc R . . . .
C26 C -0.5204(3) 0.0481(3) 0.6432(3) 0.1114(17) Uani 1 1 d . . . . .
H26 H -0.5771 0.0334 0.6075 0.134 Uiso 1 1 calc R . . . .
C27 C 0.4830(2) 0.31665(19) 0.58003(13) 0.0473(6) Uani 1 1 d . . . . .
C28 C 0.4528(3) 0.2289(2) 0.53491(16) 0.0593(7) Uani 1 1 d . . . . .
H28 H 0.4120 0.1753 0.5449 0.071 Uiso 1 1 calc R . . . .
C29 C 0.4853(3) 0.2239(2) 0.47519(16) 0.0642(8) Uani 1 1 d . . . . .
H29 H 0.4662 0.1664 0.4440 0.077 Uiso 1 1 calc R . . . .
C30 C 0.5459(2) 0.3039(2) 0.46170(15) 0.0566(7) Uani 1 1 d . . . . .
H30 H 0.5686 0.3013 0.4216 0.068 Uiso 1 1 calc R . . . .
C31 C 0.5729(2) 0.38892(19) 0.50910(13) 0.0469(6) Uani 1 1 d . . . . .
C32 C 0.63209(19) 0.47838(19) 0.49666(13) 0.0462(6) Uani 1 1 d . . . . .
C33 C 0.6426(2) 0.5623(2) 0.54003(15) 0.0534(6) Uani 1 1 d . . . . .
H33 H 0.6146 0.5629 0.5781 0.064 Uiso 1 1 calc R . . . .
C34 C 0.6950(2) 0.6439(2) 0.52564(17) 0.0619(8) Uani 1 1 d . . . . .
H34 H 0.7032 0.7007 0.5539 0.074 Uiso 1 1 calc R . . . .
C35 C 0.7353(2) 0.6405(2) 0.46899(19) 0.0687(9) Uani 1 1 d . . . . .
H35 H 0.7703 0.6948 0.4579 0.082 Uiso 1 1 calc R . . . .
C36 C 0.7226(3) 0.5549(2) 0.42888(18) 0.0664(8) Uani 1 1 d . . . . .
H36 H 0.7511 0.5533 0.3910 0.080 Uiso 1 1 calc R . . . .
C37 C 0.1893(3) -0.0403(2) 0.88021(17) 0.0721(9) Uani 1 1 d . . . . .
H37D H 0.2187 0.0034 0.9240 0.108 Uiso 1 1 calc GR . . . .
H37E H 0.1829 -0.1011 0.8833 0.108 Uiso 1 1 calc GR . . . .
H37F H 0.1203 -0.0419 0.8629 0.108 Uiso 1 1 calc GR . . . .
C38 C 0.2336(3) -0.09277(19) 0.73978(15) 0.0589(7) Uani 1 1 d . . . . .
H38D H 0.1605 -0.1061 0.7212 0.088 Uiso 1 1 calc GR . . . .
H38E H 0.2408 -0.1488 0.7449 0.088 Uiso 1 1 calc GR . . . .
H38F H 0.2766 -0.0690 0.7102 0.088 Uiso 1 1 calc GR . . . .
C39 C 0.4170(3) 0.0180(2) 0.8619(2) 0.0777(10) Uani 1 1 d . . . . .
H39D H 0.4642 0.0520 0.8380 0.117 Uiso 1 1 calc GR . . . .
H39E H 0.4245 -0.0400 0.8596 0.117 Uiso 1 1 calc GR . . . .
H39F H 0.4344 0.0539 0.9080 0.117 Uiso 1 1 calc GR . . . .
C40 C 0.5539(4) 0.6381(3) 1.0510(2) 0.1056(17) Uani 1 1 d . . . . .
H40D H 0.5003 0.5925 1.0643 0.158 Uiso 1 1 calc GR . . . .
H40E H 0.5975 0.6884 1.0898 0.158 Uiso 1 1 calc GR . . . .
H40F H 0.5974 0.6100 1.0300 0.158 Uiso 1 1 calc GR . . . .
C41 C 0.3831(4) 0.7155(3) 1.0222(2) 0.0989(14) Uani 1 1 d . . . . .
H41D H 0.3571 0.7456 0.9930 0.148 Uiso 1 1 calc GR . . . .
H41E H 0.4115 0.7572 1.0667 0.148 Uiso 1 1 calc GR . . . .
H41F H 0.3259 0.6605 1.0228 0.148 Uiso 1 1 calc GR . . . .
C42 C 0.5896(4) 0.7841(3) 0.9757(2) 0.0903(13) Uani 1 1 d . . . . .
H42D H 0.6337 0.7636 0.9496 0.135 Uiso 1 1 calc GR . . . .
H42E H 0.6329 0.8272 1.0178 0.135 Uiso 1 1 calc GR . . . .
H42F H 0.5542 0.8142 0.9517 0.135 Uiso 1 1 calc GR . . . .
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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1' S1' C4' 92.10(12) . . ?
C8' S2' C5' 93.22(12) . . ?
C9' S3' C12' 92.08(11) . . ?
C16' S4' C13' 93.42(13) . . ?
C37' Si1' C8' 110.13(15) . . ?
C37' Si1' C38' 110.28(18) . . ?
C37' Si1' C39' 109.3(2) . . ?
C38' Si1' C8' 108.28(15) . . ?
C39' Si1' C8' 106.51(14) . . ?
C39' Si1' C38' 112.3(2) . . ?
C1C Si2A C1A 121.0(18) . . ?
C1C Si2A C1B 106.2(13) . . ?
C1C Si2A C16' 118.2(12) . . ?
C1A Si2A C1B 92(3) . . ?
C1A Si2A C16' 113.3(16) . . ?
C16' Si2A C1B 98(2) . . ?
C16' Si2' C42' 104.5(5) . . ?
C40' Si2' C16' 110.2(9) . . ?
C40' Si2' C41' 114.5(10) . . ?
C40' Si2' C42' 115.2(6) . . ?
C41' Si2' C16' 105.7(5) . . ?
C41' Si2' C42' 105.9(7) . . ?
C17' N1' C21' 119.0(2) . . ?
C26' N2' C22' 116.8(3) . . ?
C27' N3' C31' 117.6(2) . . ?
C32' N4' C36' 116.2(4) . . ?
C2' C1' S1' 111.16(18) . . ?
C2' C1' C17' 130.6(2) . . ?
C17' C1' S1' 118.2(2) . . ?
Si2A C1C H1CA 109.5 . . ?
Si2A C1C H1CB 109.5 . . ?
Si2A C1C H1CC 109.5 . . ?
H1CA C1C H1CB 109.5 . . ?
H1CA C1C H1CC 109.5 . . ?
H1CB C1C H1CC 109.5 . . ?
Si2A C1A H1AA 109.5 . . ?
Si2A C1A H1AB 109.5 . . ?
Si2A C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
Si2A C1B H1BA 109.5 . . ?
Si2A C1B H1BB 109.5 . . ?
Si2A C1B H1BC 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
C1' C2' H2' 123.4 . . ?
C1' C2' C3' 113.2(2) . . ?
C3' C2' H2' 123.4 . . ?
C2' C3' C14' 124.2(2) . . ?
C4' C3' C2' 111.8(2) . . ?
C4' C3' C14' 124.0(2) . . ?
C3' C4' S1' 111.64(18) . . ?
C3' C4' C5' 128.9(2) . . ?
C5' C4' S1' 119.00(18) . . ?
C4' C5' S2' 119.21(18) . . ?
C6' C5' S2' 110.87(18) . . ?
C6' C5' C4' 129.9(2) . . ?
C5' C6' C7' 111.9(2) . . ?
C5' C6' C11' 124.3(2) . . ?
C7' C6' C11' 123.8(2) . . ?
C6' C7' H7' 122.8 . . ?
C8' C7' C6' 114.4(2) . . ?
C8' C7' H7' 122.8 . . ?
S2' C8' Si1' 121.38(15) . . ?
C7' C8' S2' 109.63(19) . . ?
C7' C8' Si1' 129.0(2) . . ?
C10' C9' S3' 110.92(18) . . ?
C10' C9' C27' 127.6(2) . . ?
C27' C9' S3' 121.52(18) . . ?
C9' C10' H10' 123.3 . . ?
C9' C10' C11' 113.3(2) . . ?
C11' C10' H10' 123.3 . . ?
C10' C11' C6' 122.6(2) . . ?
C12' C11' C6' 125.0(2) . . ?
C12' C11' C10' 112.4(2) . . ?
C11' C12' S3' 111.33(17) . . ?
C11' C12' C13' 127.9(2) . . ?
C13' C12' S3' 120.62(17) . . ?
C12' C13' S4' 119.08(18) . . ?
C14' C13' S4' 110.48(18) . . ?
C14' C13' C12' 130.4(2) . . ?
C13' C14' C3' 125.2(2) . . ?
C13' C14' C15' 111.2(2) . . ?
C15' C14' C3' 123.5(2) . . ?
C14' C15' H15' 122.2 . . ?
C16' C15' C14' 115.5(3) . . ?
C16' C15' H15' 122.2 . . ?
S4' C16' Si2A 113.2(5) . . ?
S4' C16' Si2' 124.5(3) . . ?
C15' C16' S4' 109.3(2) . . ?
C15' C16' Si2A 137.4(5) . . ?
C15' C16' Si2' 125.6(3) . . ?
N1' C17' C1' 115.8(2) . . ?
N1' C17' C18' 122.7(3) . . ?
C18' C17' C1' 121.5(3) . . ?
C17' C18' H18' 121.2 . . ?
C19' C18' C17' 117.6(3) . . ?
C19' C18' H18' 121.2 . . ?
C18' C19' H19' 120.1 . . ?
C20' C19' C18' 119.7(3) . . ?
C20' C19' H19' 120.1 . . ?
C19' C20' H20' 120.3 . . ?
C19' C20' C21' 119.4(3) . . ?
C21' C20' H20' 120.3 . . ?
N1' C21' C20' 121.6(3) . . ?
N1' C21' C22' 116.9(2) . . ?
C20' C21' C22' 121.5(3) . . ?
N2' C22' C21' 117.0(3) . . ?
N2' C22' C23' 121.8(3) . . ?
C23' C22' C21' 121.2(3) . . ?
C22' C23' H23' 120.2 . . ?
C24' C23' C22' 119.6(3) . . ?
C24' C23' H23' 120.2 . . ?
C23' C24' H24' 120.4 . . ?
C25' C24' C23' 119.2(4) . . ?
C25' C24' H24' 120.4 . . ?
C24' C25' H25' 121.2 . . ?
C24' C25' C26' 117.6(4) . . ?
C26' C25' H25' 121.2 . . ?
N2' C26' C25' 125.0(3) . . ?
N2' C26' H26' 117.5 . . ?
C25' C26' H26' 117.5 . . ?
N3' C27' C9' 117.4(2) . . ?
N3' C27' C28' 122.4(2) . . ?
C28' C27' C9' 120.1(2) . . ?
C27' C28' H28' 120.6 . . ?
C29' C28' C27' 118.9(3) . . ?
C29' C28' H28' 120.6 . . ?
C28' C29' H29' 120.4 . . ?
C30' C29' C28' 119.3(3) . . ?
C30' C29' H29' 120.4 . . ?
C29' C30' H30' 120.4 . . ?
C29' C30' C31' 119.1(3) . . ?
C31' C30' H30' 120.4 . . ?
N3' C31' C30' 122.7(3) . . ?
N3' C31' C32' 116.5(3) . . ?
C30' C31' C32' 120.9(3) . . ?
N4' C32' C31' 115.4(3) . . ?
N4' C32' C33' 122.5(3) . . ?
C33' C32' C31' 122.1(3) . . ?
C32' C33' H33' 119.9 . . ?
C32' C33' C34' 120.2(4) . . ?
C34' C33' H33' 119.9 . . ?
C33' C34' H34' 121.1 . . ?
C35' C34' C33' 117.8(5) . . ?
C35' C34' H34' 121.1 . . ?
C34' C35' H35' 120.6 . . ?
C36' C35' C34' 118.9(4) . . ?
C36' C35' H35' 120.6 . . ?
N4' C36' C35' 124.4(5) . . ?
N4' C36' H36' 117.8 . . ?
C35' C36' H36' 117.8 . . ?
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' 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 . . ?
Si1' C39' H39A 109.5 . . ?
Si1' C39' H39B 109.5 . . ?
Si1' C39' H39C 109.5 . . ?
H39A C39' H39B 109.5 . . ?
H39A C39' H39C 109.5 . . ?
H39B C39' H39C 109.5 . . ?
Si2' C40' H40A 109.5 . . ?
Si2' C40' H40B 109.5 . . ?
Si2' C40' H40C 109.5 . . ?
H40A C40' H40B 109.5 . . ?
H40A C40' H40C 109.5 . . ?
H40B C40' H40C 109.5 . . ?
Si2' C41' H41A 109.5 . . ?
Si2' C41' H41B 109.5 . . ?
Si2' C41' H41C 109.5 . . ?
H41A C41' H41B 109.5 . . ?
H41A C41' H41C 109.5 . . ?
H41B C41' H41C 109.5 . . ?
Si2' C42' H42A 109.5 . . ?
Si2' C42' H42B 109.5 . . ?
Si2' C42' H42C 109.5 . . ?
H42A C42' H42B 109.5 . . ?
H42A C42' H42C 109.5 . . ?
H42B C42' H42C 109.5 . . ?
C1 S1 C4 92.19(12) . . ?
C8 S2 C5 93.78(13) . . ?
C9 S3 C12 92.21(12) . . ?
C16 S4 C13 93.76(13) . . ?
C37 Si1 C8 108.13(15) . . ?
C37 Si1 C38 111.94(15) . . ?
C37 Si1 C39 110.53(19) . . ?
C38 Si1 C8 106.79(13) . . ?
C39 Si1 C8 109.08(14) . . ?
C39 Si1 C38 110.24(17) . . ?
C40 Si2 C16 107.94(16) . . ?
C40 Si2 C41 111.2(3) . . ?
C41 Si2 C16 107.82(17) . . ?
C42 Si2 C16 109.35(16) . . ?
C42 Si2 C40 110.3(2) . . ?
C42 Si2 C41 110.2(2) . . ?
C21 N1 C17 117.8(2) . . ?
C22 N2 C26 117.3(4) . . ?
C27 N3 C31 118.6(2) . . ?
C36 N4 C32 117.1(3) . . ?
C2 C1 S1 110.73(19) . . ?
C2 C1 C17 131.1(2) . . ?
C17 C1 S1 118.2(2) . . ?
C1 C2 H2 122.9 . . ?
C1 C2 C3 114.1(2) . . ?
C3 C2 H2 122.9 . . ?
C2 C3 C14 122.0(2) . . ?
C4 C3 C2 111.3(2) . . ?
C4 C3 C14 126.2(2) . . ?
C3 C4 S1 111.60(19) . . ?
C3 C4 C5 129.9(2) . . ?
C5 C4 S1 118.36(18) . . ?
C4 C5 S2 119.74(19) . . ?
C6 C5 S2 109.82(18) . . ?
C6 C5 C4 130.4(2) . . ?
C5 C6 C7 112.2(2) . . ?
C5 C6 C11 126.2(2) . . ?
C7 C6 C11 121.3(2) . . ?
C6 C7 H7 122.4 . . ?
C8 C7 C6 115.2(2) . . ?
C8 C7 H7 122.4 . . ?
S2 C8 Si1 122.87(15) . . ?
C7 C8 S2 109.02(19) . . ?
C7 C8 Si1 127.8(2) . . ?
C10 C9 S3 110.6(2) . . ?
C10 C9 C27 129.0(2) . . ?
C27 C9 S3 120.4(2) . . ?
C9 C10 H10 123.0 . . ?
C9 C10 C11 114.1(2) . . ?
C11 C10 H10 123.0 . . ?
C10 C11 C6 120.5(2) . . ?
C12 C11 C6 126.7(2) . . ?
C12 C11 C10 112.6(2) . . ?
C11 C12 S3 110.50(19) . . ?
C11 C12 C13 129.1(2) . . ?
C13 C12 S3 120.38(18) . . ?
C12 C13 S4 120.40(19) . . ?
C14 C13 S4 110.23(18) . . ?
C14 C13 C12 129.4(2) . . ?
C13 C14 C3 127.6(2) . . ?
C13 C14 C15 111.5(2) . . ?
C15 C14 C3 120.9(2) . . ?
C14 C15 H15 122.2 . . ?
C16 C15 C14 115.6(2) . . ?
C16 C15 H15 122.2 . . ?
S4 C16 Si2 123.25(16) . . ?
C15 C16 S4 108.9(2) . . ?
C15 C16 Si2 127.3(2) . . ?
N1 C17 C1 115.0(2) . . ?
N1 C17 C18 122.9(3) . . ?
C18 C17 C1 122.1(3) . . ?
C17 C18 H18 121.0 . . ?
C19 C18 C17 117.9(3) . . ?
C19 C18 H18 121.0 . . ?
C18 C19 H19 120.2 . . ?
C20 C19 C18 119.6(3) . . ?
C20 C19 H19 120.2 . . ?
C19 C20 H20 120.5 . . ?
C19 C20 C21 118.9(3) . . ?
C21 C20 H20 120.5 . . ?
N1 C21 C20 122.8(3) . . ?
N1 C21 C22 115.0(3) . . ?
C20 C21 C22 122.1(3) . . ?
N2 C22 C21 116.2(3) . . ?
N2 C22 C23 122.2(4) . . ?
C23 C22 C21 121.5(3) . . ?
C22 C23 H23 120.6 . . ?
C24 C23 C22 118.8(4) . . ?
C24 C23 H23 120.6 . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.8(4) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25 121.0 . . ?
C26 C25 C24 118.0(4) . . ?
C26 C25 H25 121.0 . . ?
N2 C26 C25 123.8(5) . . ?
N2 C26 H26 118.1 . . ?
C25 C26 H26 118.1 . . ?
N3 C27 C9 115.9(2) . . ?
N3 C27 C28 122.6(2) . . ?
C28 C27 C9 121.4(3) . . ?
C27 C28 H28 121.0 . . ?
C29 C28 C27 118.0(3) . . ?
C29 C28 H28 121.0 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 119.9(3) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 120.6 . . ?
C29 C30 C31 118.8(3) . . ?
C31 C30 H30 120.6 . . ?
N3 C31 C30 122.1(3) . . ?
N3 C31 C32 115.8(2) . . ?
C30 C31 C32 122.1(2) . . ?
N4 C32 C31 117.0(2) . . ?
N4 C32 C33 122.4(3) . . ?
C33 C32 C31 120.6(2) . . ?
C32 C33 H33 120.5 . . ?
C34 C33 C32 119.0(3) . . ?
C34 C33 H33 120.5 . . ?
C33 C34 H34 120.5 . . ?
C35 C34 C33 119.1(3) . . ?
C35 C34 H34 120.5 . . ?
C34 C35 H35 120.7 . . ?
C34 C35 C36 118.6(3) . . ?
C36 C35 H35 120.7 . . ?
N4 C36 C35 124.0(3) . . ?
N4 C36 H36 118.0 . . ?
C35 C36 H36 118.0 . . ?
Si1 C37 H37D 109.5 . . ?
Si1 C37 H37E 109.5 . . ?
Si1 C37 H37F 109.5 . . ?
H37D C37 H37E 109.5 . . ?
H37D C37 H37F 109.5 . . ?
H37E C37 H37F 109.5 . . ?
Si1 C38 H38D 109.5 . . ?
Si1 C38 H38E 109.5 . . ?
Si1 C38 H38F 109.5 . . ?
H38D C38 H38E 109.5 . . ?
H38D C38 H38F 109.5 . . ?
H38E C38 H38F 109.5 . . ?
Si1 C39 H39D 109.5 . . ?
Si1 C39 H39E 109.5 . . ?
Si1 C39 H39F 109.5 . . ?
H39D C39 H39E 109.5 . . ?
H39D C39 H39F 109.5 . . ?
H39E C39 H39F 109.5 . . ?
Si2 C40 H40D 109.5 . . ?
Si2 C40 H40E 109.5 . . ?
Si2 C40 H40F 109.5 . . ?
H40D C40 H40E 109.5 . . ?
H40D C40 H40F 109.5 . . ?
H40E C40 H40F 109.5 . . ?
Si2 C41 H41D 109.5 . . ?
Si2 C41 H41E 109.5 . . ?
Si2 C41 H41F 109.5 . . ?
H41D C41 H41E 109.5 . . ?
H41D C41 H41F 109.5 . . ?
H41E C41 H41F 109.5 . . ?
Si2 C42 H42D 109.5 . . ?
Si2 C42 H42E 109.5 . . ?
Si2 C42 H42F 109.5 . . ?
H42D C42 H42E 109.5 . . ?
H42D C42 H42F 109.5 . . ?
H42E C42 H42F 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' C1' 1.719(3) . ?
S1' C4' 1.729(3) . ?
S2' C5' 1.725(2) . ?
S2' C8' 1.720(3) . ?
S3' C9' 1.725(2) . ?
S3' C12' 1.728(2) . ?
S4' C13' 1.730(2) . ?
S4' C16' 1.726(3) . ?
Si1' C8' 1.877(3) . ?
Si1' C37' 1.846(4) . ?
Si1' C38' 1.855(4) . ?
Si1' C39' 1.846(3) . ?
Si2A C1C 1.808(17) . ?
Si2A C1A 1.808(19) . ?
Si2A C1B 1.906(18) . ?
Si2A C16' 1.883(14) . ?
Si2' C16' 1.877(5) . ?
Si2' C40' 1.835(11) . ?
Si2' C41' 1.866(11) . ?
Si2' C42' 1.926(12) . ?
N1' C17' 1.336(4) . ?
N1' C21' 1.347(3) . ?
N2' C22' 1.344(4) . ?
N2' C26' 1.334(5) . ?
N3' C27' 1.343(3) . ?
N3' C31' 1.348(3) . ?
N4' C32' 1.339(5) . ?
N4' C36' 1.341(6) . ?
C1' C2' 1.375(4) . ?
C1' C17' 1.468(4) . ?
C1C H1CA 0.9600 . ?
C1C H1CB 0.9600 . ?
C1C H1CC 0.9600 . ?
C1A H1AA 0.9600 . ?
C1A H1AB 0.9600 . ?
C1A H1AC 0.9600 . ?
C1B H1BA 0.9600 . ?
C1B H1BB 0.9600 . ?
C1B H1BC 0.9600 . ?
C2' H2' 0.9300 . ?
C2' C3' 1.429(4) . ?
C3' C4' 1.375(4) . ?
C3' C14' 1.471(4) . ?
C4' C5' 1.456(3) . ?
C5' C6' 1.368(3) . ?
C6' C7' 1.429(3) . ?
C6' C11' 1.475(3) . ?
C7' H7' 0.9300 . ?
C7' C8' 1.368(4) . ?
C9' C10' 1.371(3) . ?
C9' C27' 1.466(3) . ?
C10' H10' 0.9300 . ?
C10' C11' 1.421(3) . ?
C11' C12' 1.371(3) . ?
C12' C13' 1.467(3) . ?
C13' C14' 1.378(4) . ?
C14' C15' 1.434(4) . ?
C15' H15' 0.9300 . ?
C15' C16' 1.349(5) . ?
C17' C18' 1.402(4) . ?
C18' H18' 0.9300 . ?
C18' C19' 1.387(4) . ?
C19' H19' 0.9300 . ?
C19' C20' 1.379(5) . ?
C20' H20' 0.9300 . ?
C20' C21' 1.387(4) . ?
C21' C22' 1.481(4) . ?
C22' C23' 1.382(4) . ?
C23' H23' 0.9300 . ?
C23' C24' 1.379(5) . ?
C24' H24' 0.9300 . ?
C24' C25' 1.367(5) . ?
C25' H25' 0.9300 . ?
C25' C26' 1.370(6) . ?
C26' H26' 0.9300 . ?
C27' C28' 1.395(4) . ?
C28' H28' 0.9300 . ?
C28' C29' 1.374(4) . ?
C29' H29' 0.9300 . ?
C29' C30' 1.369(5) . ?
C30' H30' 0.9300 . ?
C30' C31' 1.385(4) . ?
C31' C32' 1.492(4) . ?
C32' C33' 1.368(5) . ?
C33' H33' 0.9300 . ?
C33' C34' 1.379(5) . ?
C34' H34' 0.9300 . ?
C34' C35' 1.366(7) . ?
C35' H35' 0.9300 . ?
C35' C36' 1.362(8) . ?
C36' H36' 0.9300 . ?
C37' H37A 0.9600 . ?
C37' H37B 0.9600 . ?
C37' H37C 0.9600 . ?
C38' H38A 0.9600 . ?
C38' H38B 0.9600 . ?
C38' H38C 0.9600 . ?
C39' H39A 0.9600 . ?
C39' H39B 0.9600 . ?
C39' H39C 0.9600 . ?
C40' H40A 0.9600 . ?
C40' H40B 0.9600 . ?
C40' H40C 0.9600 . ?
C41' H41A 0.9600 . ?
C41' H41B 0.9600 . ?
C41' H41C 0.9600 . ?
C42' H42A 0.9600 . ?
C42' H42B 0.9600 . ?
C42' H42C 0.9600 . ?
S1 C1 1.723(3) . ?
S1 C4 1.726(3) . ?
S2 C5 1.734(3) . ?
S2 C8 1.718(3) . ?
S3 C9 1.726(3) . ?
S3 C12 1.739(3) . ?
S4 C13 1.728(3) . ?
S4 C16 1.721(3) . ?
Si1 C8 1.876(3) . ?
Si1 C37 1.854(3) . ?
Si1 C38 1.861(3) . ?
Si1 C39 1.854(4) . ?
Si2 C16 1.878(3) . ?
Si2 C40 1.847(4) . ?
Si2 C41 1.865(5) . ?
Si2 C42 1.843(4) . ?
N1 C17 1.344(4) . ?
N1 C21 1.340(4) . ?
N2 C22 1.343(5) . ?
N2 C26 1.345(6) . ?
N3 C27 1.337(4) . ?
N3 C31 1.342(3) . ?
N4 C32 1.347(4) . ?
N4 C36 1.331(4) . ?
C1 C2 1.360(4) . ?
C1 C17 1.472(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.428(4) . ?
C3 C4 1.376(3) . ?
C3 C14 1.472(4) . ?
C4 C5 1.455(4) . ?
C5 C6 1.371(4) . ?
C6 C7 1.422(4) . ?
C6 C11 1.479(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.363(4) . ?
C9 C10 1.357(4) . ?
C9 C27 1.468(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.417(4) . ?
C11 C12 1.369(3) . ?
C12 C13 1.464(4) . ?
C13 C14 1.377(4) . ?
C14 C15 1.425(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.359(4) . ?
C17 C18 1.391(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.387(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.372(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.381(5) . ?
C21 C22 1.489(5) . ?
C22 C23 1.376(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.375(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.371(8) . ?
C25 H25 0.9300 . ?
C25 C26 1.362(7) . ?
C26 H26 0.9300 . ?
C27 C28 1.396(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.378(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.375(4) . ?
C30 H30 0.9300 . ?
C30 C31 1.391(4) . ?
C31 C32 1.477(4) . ?
C32 C33 1.394(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.373(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.371(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.379(5) . ?
C36 H36 0.9300 . ?
C37 H37D 0.9600 . ?
C37 H37E 0.9600 . ?
C37 H37F 0.9600 . ?
C38 H38D 0.9600 . ?
C38 H38E 0.9600 . ?
C38 H38F 0.9600 . ?
C39 H39D 0.9600 . ?
C39 H39E 0.9600 . ?
C39 H39F 0.9600 . ?
C40 H40D 0.9600 . ?
C40 H40E 0.9600 . ?
C40 H40F 0.9600 . ?
C41 H41D 0.9600 . ?
C41 H41E 0.9600 . ?
C41 H41F 0.9600 . ?
C42 H42D 0.9600 . ?
C42 H42E 0.9600 . ?
C42 H42F 0.9600 . ?
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' C1' C2' C3' 0.9(3) . . . . ?
S1' C1' C17' N1' 4.4(3) . . . . ?
S1' C1' C17' C18' -175.1(2) . . . . ?
S1' C4' C5' S2' 49.7(3) . . . . ?
S1' C4' C5' C6' -127.8(3) . . . . ?
S2' C5' C6' C7' 0.7(3) . . . . ?
S2' C5' C6' C11' -176.28(19) . . . . ?
S3' C9' C10' C11' 0.0(3) . . . . ?
S3' C9' C27' N3' 18.6(3) . . . . ?
S3' C9' C27' C28' -161.1(2) . . . . ?
S3' C12' C13' S4' 52.7(3) . . . . ?
S3' C12' C13' C14' -126.8(3) . . . . ?
S4' C13' C14' C3' -178.4(2) . . . . ?
S4' C13' C14' C15' -0.2(3) . . . . ?
N1' C17' C18' C19' -1.5(4) . . . . ?
N1' C21' C22' N2' -177.3(3) . . . . ?
N1' C21' C22' C23' 6.4(4) . . . . ?
N2' C22' C23' C24' -0.5(5) . . . . ?
N3' C27' C28' C29' -1.8(4) . . . . ?
N3' C31' C32' N4' -168.9(3) . . . . ?
N3' C31' C32' C33' 11.7(4) . . . . ?
N4' C32' C33' C34' -1.7(6) . . . . ?
C1' S1' C4' C3' 2.5(2) . . . . ?
C1' S1' C4' C5' -170.4(2) . . . . ?
C1' C2' C3' C4' 0.9(3) . . . . ?
C1' C2' C3' C14' 177.9(2) . . . . ?
C1' C17' C18' C19' 177.9(3) . . . . ?
C1C Si2A C16' S4' 6.8(18) . . . . ?
C1C Si2A C16' C15' -170.9(16) . . . . ?
C1A Si2A C16' S4' -143.5(17) . . . . ?
C1A Si2A C16' C15' 39(2) . . . . ?
C1B Si2A C16' S4' 120.3(19) . . . . ?
C1B Si2A C16' C15' -57(2) . . . . ?
C2' C1' C17' N1' -176.0(3) . . . . ?
C2' C1' C17' C18' 4.5(4) . . . . ?
C2' C3' C4' S1' -2.4(3) . . . . ?
C2' C3' C4' C5' 169.6(2) . . . . ?
C2' C3' C14' C13' 133.0(3) . . . . ?
C2' C3' C14' C15' -44.9(4) . . . . ?
C3' C4' C5' S2' -121.8(3) . . . . ?
C3' C4' C5' C6' 60.7(4) . . . . ?
C3' C14' C15' C16' 178.8(3) . . . . ?
C4' S1' C1' C2' -1.9(2) . . . . ?
C4' S1' C1' C17' 177.7(2) . . . . ?
C4' C3' C14' C13' -50.4(4) . . . . ?
C4' C3' C14' C15' 131.7(3) . . . . ?
C4' C5' C6' C7' 178.3(3) . . . . ?
C4' C5' C6' C11' 1.4(4) . . . . ?
C5' S2' C8' Si1' -178.59(17) . . . . ?
C5' S2' C8' C7' 0.4(2) . . . . ?
C5' C6' C7' C8' -0.4(3) . . . . ?
C5' C6' C11' C10' 128.1(3) . . . . ?
C5' C6' C11' C12' -53.6(4) . . . . ?
C6' C7' C8' S2' -0.1(3) . . . . ?
C6' C7' C8' Si1' 178.8(2) . . . . ?
C6' C11' C12' S3' -178.53(19) . . . . ?
C6' C11' C12' C13' -2.4(4) . . . . ?
C7' C6' C11' C10' -48.5(4) . . . . ?
C7' C6' C11' C12' 129.9(3) . . . . ?
C8' S2' C5' C4' -178.5(2) . . . . ?
C8' S2' C5' C6' -0.6(2) . . . . ?
C9' S3' C12' C11' 0.01(19) . . . . ?
C9' S3' C12' C13' -176.4(2) . . . . ?
C9' C10' C11' C6' 178.6(2) . . . . ?
C9' C10' C11' C12' 0.0(3) . . . . ?
C9' C27' C28' C29' 177.9(3) . . . . ?
C10' C9' C27' N3' -161.6(2) . . . . ?
C10' C9' C27' C28' 18.6(4) . . . . ?
C10' C11' C12' S3' 0.0(3) . . . . ?
C10' C11' C12' C13' 176.1(2) . . . . ?
C11' C6' C7' C8' 176.6(2) . . . . ?
C11' C12' C13' S4' -123.1(2) . . . . ?
C11' C12' C13' C14' 57.4(4) . . . . ?
C12' S3' C9' C10' 0.00(19) . . . . ?
C12' S3' C9' C27' 179.8(2) . . . . ?
C12' C13' C14' C3' 1.1(4) . . . . ?
C12' C13' C14' C15' 179.3(3) . . . . ?
C13' S4' C16' Si2A -177.9(6) . . . . ?
C13' S4' C16' Si2' -171.3(3) . . . . ?
C13' S4' C16' C15' 0.5(3) . . . . ?
C13' C14' C15' C16' 0.6(4) . . . . ?
C14' C3' C4' S1' -179.30(19) . . . . ?
C14' C3' C4' C5' -7.3(4) . . . . ?
C14' C15' C16' S4' -0.7(4) . . . . ?
C14' C15' C16' Si2A 177.1(8) . . . . ?
C14' C15' C16' Si2' 171.0(3) . . . . ?
C16' S4' C13' C12' -179.7(2) . . . . ?
C16' S4' C13' C14' -0.2(2) . . . . ?
C17' N1' C21' C20' 2.4(4) . . . . ?
C17' N1' C21' C22' -174.9(2) . . . . ?
C17' C1' C2' C3' -178.7(2) . . . . ?
C17' C18' C19' C20' 1.4(5) . . . . ?
C18' C19' C20' C21' 0.6(5) . . . . ?
C19' C20' C21' N1' -2.5(4) . . . . ?
C19' C20' C21' C22' 174.6(3) . . . . ?
C20' C21' C22' N2' 5.4(4) . . . . ?
C20' C21' C22' C23' -170.9(3) . . . . ?
C21' N1' C17' C1' -179.8(2) . . . . ?
C21' N1' C17' C18' -0.4(4) . . . . ?
C21' C22' C23' C24' 175.6(3) . . . . ?
C22' N2' C26' C25' -1.2(6) . . . . ?
C22' C23' C24' C25' -1.2(5) . . . . ?
C23' C24' C25' C26' 1.7(5) . . . . ?
C24' C25' C26' N2' -0.5(6) . . . . ?
C26' N2' C22' C21' -174.6(3) . . . . ?
C26' N2' C22' C23' 1.7(5) . . . . ?
C27' N3' C31' C30' 0.3(4) . . . . ?
C27' N3' C31' C32' -178.8(2) . . . . ?
C27' C9' C10' C11' -179.8(2) . . . . ?
C27' C28' C29' C30' 0.6(5) . . . . ?
C28' C29' C30' C31' 0.9(5) . . . . ?
C29' C30' C31' N3' -1.4(5) . . . . ?
C29' C30' C31' C32' 177.7(3) . . . . ?
C30' C31' C32' N4' 11.9(5) . . . . ?
C30' C31' C32' C33' -167.4(3) . . . . ?
C31' N3' C27' C9' -178.4(2) . . . . ?
C31' N3' C27' C28' 1.3(4) . . . . ?
C31' C32' C33' C34' 177.6(3) . . . . ?
C32' N4' C36' C35' 0.4(9) . . . . ?
C32' C33' C34' C35' 2.3(7) . . . . ?
C33' C34' C35' C36' -1.6(8) . . . . ?
C34' C35' C36' N4' 0.3(10) . . . . ?
C36' N4' C32' C31' -179.0(4) . . . . ?
C36' N4' C32' C33' 0.3(7) . . . . ?
C37' Si1' C8' S2' 64.7(2) . . . . ?
C37' Si1' C8' C7' -114.0(3) . . . . ?
C38' Si1' C8' S2' -55.9(2) . . . . ?
C38' Si1' C8' C7' 125.3(3) . . . . ?
C39' Si1' C8' S2' -176.9(2) . . . . ?
C39' Si1' C8' C7' 4.3(3) . . . . ?
C40' Si2' C16' S4' 89.6(8) . . . . ?
C40' Si2' C16' C15' -80.9(8) . . . . ?
C41' Si2' C16' S4' -146.2(5) . . . . ?
C41' Si2' C16' C15' 43.3(6) . . . . ?
C42' Si2' C16' S4' -34.7(7) . . . . ?
C42' Si2' C16' C15' 154.8(6) . . . . ?
S1 C1 C2 C3 -1.2(3) . . . . ?
S1 C1 C17 N1 5.8(3) . . . . ?
S1 C1 C17 C18 -173.2(2) . . . . ?
S1 C4 C5 S2 -40.2(3) . . . . ?
S1 C4 C5 C6 136.3(2) . . . . ?
S2 C5 C6 C7 -0.4(3) . . . . ?
S2 C5 C6 C11 173.8(2) . . . . ?
S3 C9 C10 C11 0.6(3) . . . . ?
S3 C9 C27 N3 5.5(3) . . . . ?
S3 C9 C27 C28 -171.4(2) . . . . ?
S3 C12 C13 S4 -46.6(3) . . . . ?
S3 C12 C13 C14 132.0(2) . . . . ?
S4 C13 C14 C3 178.9(2) . . . . ?
S4 C13 C14 C15 -0.1(3) . . . . ?
N1 C17 C18 C19 -1.2(5) . . . . ?
N1 C21 C22 N2 -138.0(3) . . . . ?
N1 C21 C22 C23 40.3(5) . . . . ?
N2 C22 C23 C24 3.5(6) . . . . ?
N3 C27 C28 C29 -0.5(5) . . . . ?
N3 C31 C32 N4 174.4(2) . . . . ?
N3 C31 C32 C33 -7.5(4) . . . . ?
N4 C32 C33 C34 0.3(4) . . . . ?
C1 S1 C4 C3 -0.7(2) . . . . ?
C1 S1 C4 C5 175.4(2) . . . . ?
C1 C2 C3 C4 0.7(3) . . . . ?
C1 C2 C3 C14 -171.7(2) . . . . ?
C1 C17 C18 C19 177.7(3) . . . . ?
C2 C1 C17 N1 -174.2(3) . . . . ?
C2 C1 C17 C18 6.8(5) . . . . ?
C2 C3 C4 S1 0.1(3) . . . . ?
C2 C3 C4 C5 -175.3(3) . . . . ?
C2 C3 C14 C13 -136.3(3) . . . . ?
C2 C3 C14 C15 42.6(4) . . . . ?
C3 C4 C5 S2 135.0(3) . . . . ?
C3 C4 C5 C6 -48.5(4) . . . . ?
C3 C14 C15 C16 -179.6(2) . . . . ?
C4 S1 C1 C2 1.0(2) . . . . ?
C4 S1 C1 C17 -179.0(2) . . . . ?
C4 C3 C14 C13 52.5(4) . . . . ?
C4 C3 C14 C15 -128.6(3) . . . . ?
C4 C5 C6 C7 -177.1(3) . . . . ?
C4 C5 C6 C11 -3.0(4) . . . . ?
C5 S2 C8 Si1 -173.97(17) . . . . ?
C5 S2 C8 C7 0.4(2) . . . . ?
C5 C6 C7 C8 0.7(3) . . . . ?
C5 C6 C11 C10 -130.1(3) . . . . ?
C5 C6 C11 C12 55.1(4) . . . . ?
C6 C7 C8 S2 -0.7(3) . . . . ?
C6 C7 C8 Si1 173.3(2) . . . . ?
C6 C11 C12 S3 173.7(2) . . . . ?
C6 C11 C12 C13 -3.8(4) . . . . ?
C7 C6 C11 C10 43.6(4) . . . . ?
C7 C6 C11 C12 -131.3(3) . . . . ?
C8 S2 C5 C4 177.2(2) . . . . ?
C8 S2 C5 C6 0.0(2) . . . . ?
C9 S3 C12 C11 1.6(2) . . . . ?
C9 S3 C12 C13 179.4(2) . . . . ?
C9 C10 C11 C6 -174.9(2) . . . . ?
C9 C10 C11 C12 0.7(3) . . . . ?
C9 C27 C28 C29 176.2(3) . . . . ?
C10 C9 C27 N3 -178.2(3) . . . . ?
C10 C9 C27 C28 4.9(5) . . . . ?
C10 C11 C12 S3 -1.6(3) . . . . ?
C10 C11 C12 C13 -179.1(2) . . . . ?
C11 C6 C7 C8 -173.8(2) . . . . ?
C11 C12 C13 S4 130.7(3) . . . . ?
C11 C12 C13 C14 -50.7(4) . . . . ?
C12 S3 C9 C10 -1.2(2) . . . . ?
C12 S3 C9 C27 175.7(2) . . . . ?
C12 C13 C14 C3 0.2(4) . . . . ?
C12 C13 C14 C15 -178.9(2) . . . . ?
C13 S4 C16 Si2 171.18(17) . . . . ?
C13 S4 C16 C15 -0.8(2) . . . . ?
C13 C14 C15 C16 -0.5(3) . . . . ?
C14 C3 C4 S1 172.1(2) . . . . ?
C14 C3 C4 C5 -3.4(5) . . . . ?
C14 C15 C16 S4 0.9(3) . . . . ?
C14 C15 C16 Si2 -170.68(19) . . . . ?
C16 S4 C13 C12 179.4(2) . . . . ?
C16 S4 C13 C14 0.6(2) . . . . ?
C17 N1 C21 C20 -1.8(5) . . . . ?
C17 N1 C21 C22 175.1(3) . . . . ?
C17 C1 C2 C3 178.9(3) . . . . ?
C17 C18 C19 C20 0.7(6) . . . . ?
C18 C19 C20 C21 -0.8(6) . . . . ?
C19 C20 C21 N1 1.4(6) . . . . ?
C19 C20 C21 C22 -175.3(4) . . . . ?
C20 C21 C22 N2 38.9(5) . . . . ?
C20 C21 C22 C23 -142.8(4) . . . . ?
C21 N1 C17 C1 -177.3(3) . . . . ?
C21 N1 C17 C18 1.7(4) . . . . ?
C21 C22 C23 C24 -174.7(3) . . . . ?
C22 N2 C26 C25 0.6(8) . . . . ?
C22 C23 C24 C25 -0.6(6) . . . . ?
C23 C24 C25 C26 -2.1(7) . . . . ?
C24 C25 C26 N2 2.1(8) . . . . ?
C26 N2 C22 C21 174.8(4) . . . . ?
C26 N2 C22 C23 -3.5(6) . . . . ?
C27 N3 C31 C30 -0.7(4) . . . . ?
C27 N3 C31 C32 176.1(2) . . . . ?
C27 C9 C10 C11 -176.0(3) . . . . ?
C27 C28 C29 C30 0.3(5) . . . . ?
C28 C29 C30 C31 -0.3(5) . . . . ?
C29 C30 C31 N3 0.5(4) . . . . ?
C29 C30 C31 C32 -176.1(3) . . . . ?
C30 C31 C32 N4 -8.8(4) . . . . ?
C30 C31 C32 C33 169.3(3) . . . . ?
C31 N3 C27 C9 -176.2(2) . . . . ?
C31 N3 C27 C28 0.7(4) . . . . ?
C31 C32 C33 C34 -177.8(3) . . . . ?
C32 N4 C36 C35 -0.6(5) . . . . ?
C32 C33 C34 C35 0.2(4) . . . . ?
C33 C34 C35 C36 -0.8(5) . . . . ?
C34 C35 C36 N4 1.1(5) . . . . ?
C36 N4 C32 C31 178.1(3) . . . . ?
C36 N4 C32 C33 0.0(4) . . . . ?
C37 Si1 C8 S2 -18.3(2) . . . . ?
C37 Si1 C8 C7 168.4(3) . . . . ?
C38 Si1 C8 S2 102.3(2) . . . . ?
C38 Si1 C8 C7 -70.9(3) . . . . ?
C39 Si1 C8 S2 -138.5(2) . . . . ?
C39 Si1 C8 C7 48.2(3) . . . . ?
C40 Si2 C16 S4 -71.2(3) . . . . ?
C40 Si2 C16 C15 99.3(3) . . . . ?
C41 Si2 C16 S4 168.6(2) . . . . ?
C41 Si2 C16 C15 -20.9(3) . . . . ?
C42 Si2 C16 S4 48.8(3) . . . . ?
C42 Si2 C16 C15 -140.7(3) . . . . ?
