#------------------------------------------------------------------------------
#$Date: 2021-05-05 12:03:13 +0300 (Wed, 05 May 2021) $
#$Revision: 264946 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/79/7157967.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_7157967
loop_
_publ_author_name
'Li, Zhen'
'Vijaykumar, Gonela'
'Li, Xiangdong'
'Golz, Christopher'
'Alcarazo, Manuel'
_publ_section_title
;
 5-(Diarylimino)- and 5-(sulfoximido)dibenzothiophenium triflates:
 syntheses and applications as electrophilic aminating reagents.
;
_journal_issue                   13
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              2941
_journal_page_last               2948
_journal_paper_doi               10.1039/d1ob00285f
_journal_volume                  19
_journal_year                    2021
_chemical_formula_moiety         'C27 H23 N O S'
_chemical_formula_sum            'C27 H23 N O S'
_chemical_formula_weight         409.52
_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   difmap
_atom_sites_solution_primary     dual
_audit_creation_date             2020-07-30
_audit_creation_method
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_audit_update_record
;
2021-02-15 deposited with the CCDC.	2021-03-08 downloaded from the CCDC.
;
_cell_angle_alpha                99.1640(10)
_cell_angle_beta                 113.4380(10)
_cell_angle_gamma                109.7450(10)
_cell_formula_units_Z            2
_cell_length_a                   9.6947(3)
_cell_length_b                   10.8404(3)
_cell_length_c                   12.1920(4)
_cell_measurement_reflns_used    9758
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      34.123
_cell_measurement_theta_min      2.337
_cell_volume                     1040.54(6)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measurement_device_type  'Bruker D8 Venture CuMo Dual Source'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_unetI/netI     0.0168
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.906
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            78916
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.906
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.381
_diffrn_reflns_theta_min         2.336
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.175
_exptl_absorpt_correction_T_max  0.7794
_exptl_absorpt_correction_T_min  0.7625
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1075 before and 0.0433 after correction.
The Ratio of minimum to maximum transmission is 0.9783.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_description       block
_exptl_crystal_F_000             432
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: DCM and diethylether'
_exptl_crystal_size_max          0.426
_exptl_crystal_size_mid          0.272
_exptl_crystal_size_min          0.142
_refine_diff_density_max         0.468
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         7926
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0338
_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)+(0.0446P)²+0.4366P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0919
_refine_ls_wR_factor_ref         0.0976
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7410
_reflns_number_total             7926
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ob00285f2.cif
_cod_data_source_block           mo_1070_cg_0m
_cod_depositor_comments
'Adding full bibliography for 7157951--7157968.cif.'
_cod_database_code               7157967
_shelx_shelxl_version_number     2018/3
_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   0.976
_shelx_estimated_absorpt_t_min   0.929
_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
;
_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 0.45330(2) 0.43085(2) 0.77408(2) 0.01341(5) Uani 1 1 d . . . . .
O1 O 0.48043(8) 0.34883(7) 0.85803(6) 0.01816(12) Uani 1 1 d . . . . .
N1 N 0.28997(9) 0.44318(8) 0.71936(7) 0.01652(12) Uani 1 1 d . . . . .
C1 C 0.47653(10) 0.37745(8) 0.64098(8) 0.01489(13) Uani 1 1 d . . . . .
C2 C 0.62839(10) 0.47061(8) 0.65521(8) 0.01529(13) Uani 1 1 d . . . . .
C3 C 0.72422(10) 0.59165(8) 0.77354(8) 0.01550(13) Uani 1 1 d . . . . .
C4 C 0.87904(11) 0.70405(9) 0.81737(9) 0.01867(15) Uani 1 1 d . . . . .
H4 H 0.9422(17) 0.7095(14) 0.7716(13) 0.022 Uiso 1 1 d . U . . .
C5 C 0.94750(11) 0.80976(9) 0.93195(9) 0.02072(16) Uani 1 1 d . . . . .
H5 H 1.0576(18) 0.8877(15) 0.9650(13) 0.025 Uiso 1 1 d . U . . .
C6 C 0.86359(11) 0.80477(9) 1.00255(9) 0.01993(15) Uani 1 1 d . . . . .
H6 H 0.9156(17) 0.8784(15) 1.0840(13) 0.024 Uiso 1 1 d . U . . .
C7 C 0.70919(11) 0.69216(9) 0.96077(8) 0.01738(14) Uani 1 1 d . . . . .
H7 H 0.6516(17) 0.6849(14) 1.0090(13) 0.021 Uiso 1 1 d . U . . .
C8 C 0.64328(10) 0.58781(8) 0.84660(8) 0.01479(13) Uani 1 1 d . . . . .
C9 C 0.66788(11) 0.44297(9) 0.55860(9) 0.01869(15) Uani 1 1 d . . . . .
H9 H 0.7710(17) 0.5051(14) 0.5635(13) 0.022 Uiso 1 1 d . U . . .
C10 C 0.55460(12) 0.32465(9) 0.45091(9) 0.02045(15) Uani 1 1 d . . . . .
H10 H 0.5808(18) 0.3069(15) 0.3821(13) 0.025 Uiso 1 1 d . U . . .
C11 C 0.40184(12) 0.23463(9) 0.43778(9) 0.02009(15) Uani 1 1 d . . . . .
H11 H 0.3234(17) 0.1561(15) 0.3602(13) 0.024 Uiso 1 1 d . U . . .
C12 C 0.36091(11) 0.25995(9) 0.53383(8) 0.01789(14) Uani 1 1 d . . . . .
H12 H 0.2551(17) 0.2007(14) 0.5258(13) 0.021 Uiso 1 1 d . U . . .
C13 C 0.23836(10) 0.49859(8) 0.80788(8) 0.01491(13) Uani 1 1 d . . . . .
H13 H 0.3174(16) 0.5199(13) 0.8974(12) 0.018 Uiso 1 1 d . U . . .
C14 C 0.22804(10) 0.63104(8) 0.78839(8) 0.01512(13) Uani 1 1 d . . . . .
C15 C 0.13640(12) 0.62685(9) 0.66504(8) 0.01998(15) Uani 1 1 d . . . . .
H15 H 0.0836(17) 0.5425(15) 0.5970(13) 0.024 Uiso 1 1 d . U . . .
C16 C 0.12121(13) 0.74369(10) 0.64069(9) 0.02320(17) Uani 1 1 d . . . . .
H16 H 0.0576(18) 0.7374(15) 0.5526(14) 0.028 Uiso 1 1 d . U . . .
C17 C 0.19831(11) 0.86969(9) 0.74012(10) 0.02198(16) Uani 1 1 d . . . . .
C18 C 0.29126(11) 0.87428(9) 0.86326(10) 0.02351(17) Uani 1 1 d . . . . .
H18 H 0.3406(19) 0.9605(16) 0.9304(14) 0.028 Uiso 1 1 d . U . . .
C19 C 0.30629(11) 0.75618(9) 0.88791(9) 0.02022(15) Uani 1 1 d . . . . .
H19 H 0.3733(17) 0.7622(15) 0.9762(13) 0.024 Uiso 1 1 d . U . . .
C20 C 0.17475(15) 0.99430(11) 0.71292(14) 0.0323(2) Uani 1 1 d . . . . .
H20A H 0.167(2) 0.9952(19) 0.6317(18) 0.048 Uiso 1 1 d . U . . .
H20B H 0.263(2) 1.079(2) 0.7818(18) 0.048 Uiso 1 1 d . U . . .
H20C H 0.067(2) 0.9913(19) 0.7032(17) 0.048 Uiso 1 1 d . U . . .
C21 C 0.06914(10) 0.38929(8) 0.78138(8) 0.01495(13) Uani 1 1 d . . . . .
C22 C -0.01029(11) 0.25555(9) 0.69347(8) 0.01780(14) Uani 1 1 d . . . . .
H22 H 0.0470(17) 0.2315(14) 0.6497(13) 0.021 Uiso 1 1 d . U . . .
C23 C -0.16498(11) 0.15810(9) 0.67149(9) 0.02009(15) Uani 1 1 d . . . . .
H23 H -0.2202(18) 0.0661(15) 0.6083(13) 0.024 Uiso 1 1 d . U . . .
C24 C -0.24216(11) 0.19046(9) 0.73938(9) 0.01901(15) Uani 1 1 d . . . . .
C25 C -0.16138(11) 0.32465(9) 0.82791(9) 0.01889(15) Uani 1 1 d . . . . .
H25 H -0.2171(17) 0.3487(14) 0.8739(13) 0.023 Uiso 1 1 d . U . . .
C26 C -0.00935(11) 0.42293(9) 0.84798(8) 0.01775(14) Uani 1 1 d . . . . .
H26 H 0.0422(17) 0.5166(14) 0.9077(13) 0.021 Uiso 1 1 d . U . . .
C27 C -0.40634(13) 0.08498(10) 0.71996(12) 0.02675(19) Uani 1 1 d . . . . .
H27A H -0.387(2) 0.0330(18) 0.7790(16) 0.040 Uiso 1 1 d . U . . .
H27B H -0.480(2) 0.0212(18) 0.6324(17) 0.040 Uiso 1 1 d . U . . .
H27C H -0.467(2) 0.1294(18) 0.7444(16) 0.040 Uiso 1 1 d . 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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2.00 2.00 -1.00 0.2030
2.00 -2.00 1.00 0.1270
1.00 0.00 1.00 0.0780
-1.00 0.00 -1.00 0.1120
1.00 2.00 2.00 0.0590
-1.00 1.00 -2.00 0.1390
-1.00 2.00 1.00 0.1480
0.00 0.00 -1.00 0.0670
0.00 0.00 1.00 0.0720
-1.00 2.00 -2.00 0.1710
1.00 -1.00 -1.00 0.1600
0.00 -1.00 2.00 0.0750
0.00 1.00 -2.00 0.1160
-1.00 0.00 2.00 0.1260
0.00 1.00 -1.00 0.1320
-1.00 -1.00 2.00 0.1150
1.00 1.00 -2.00 0.1360
1.00 0.00 -1.00 0.1390
-1.00 0.00 1.00 0.1570
-1.00 -2.00 1.00 0.0910
-1.00 -2.00 0.00 0.0800
1.00 2.00 0.00 0.1050
0.00 1.00 0.00 0.1100
0.00 -1.00 0.00 0.0720
-1.00 -1.00 -2.00 0.0710
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 N1 119.93(4) . . ?
O1 S1 C1 113.46(4) . . ?
O1 S1 C8 105.93(4) . . ?
N1 S1 C1 104.32(4) . . ?
N1 S1 C8 117.39(4) . . ?
C1 S1 C8 92.62(4) . . ?
C13 N1 S1 118.80(6) . . ?
C2 C1 S1 111.16(6) . . ?
C12 C1 S1 125.72(6) . . ?
C12 C1 C2 123.11(7) . . ?
C1 C2 C3 112.73(7) . . ?
C9 C2 C1 118.68(8) . . ?
C9 C2 C3 128.54(7) . . ?
C4 C3 C2 128.04(7) . . ?
C4 C3 C8 118.93(8) . . ?
C8 C3 C2 113.04(7) . . ?
C3 C4 H4 121.9(8) . . ?
C3 C4 C5 118.96(8) . . ?
C5 C4 H4 119.1(8) . . ?
C4 C5 H5 119.7(8) . . ?
C4 C5 C6 121.18(8) . . ?
C6 C5 H5 119.1(8) . . ?
C5 C6 H6 119.8(8) . . ?
C5 C6 C7 120.63(8) . . ?
C7 C6 H6 119.5(8) . . ?
C6 C7 H7 122.0(8) . . ?
C8 C7 C6 117.32(8) . . ?
C8 C7 H7 120.6(8) . . ?
C3 C8 S1 110.26(6) . . ?
C7 C8 S1 126.74(6) . . ?
C7 C8 C3 122.97(7) . . ?
C2 C9 H9 121.8(8) . . ?
C10 C9 C2 119.16(8) . . ?
C10 C9 H9 119.1(8) . . ?
C9 C10 H10 119.1(8) . . ?
C9 C10 C11 121.04(8) . . ?
C11 C10 H10 119.8(8) . . ?
C10 C11 H11 119.1(8) . . ?
C12 C11 C10 120.58(8) . . ?
C12 C11 H11 120.2(8) . . ?
C1 C12 C11 117.41(8) . . ?
C1 C12 H12 120.6(8) . . ?
C11 C12 H12 122.0(8) . . ?
N1 C13 H13 112.6(8) . . ?
N1 C13 C14 107.81(6) . . ?
N1 C13 C21 109.75(6) . . ?
C14 C13 H13 109.2(8) . . ?
C14 C13 C21 111.23(6) . . ?
C21 C13 H13 106.2(8) . . ?
C15 C14 C13 118.42(7) . . ?
C19 C14 C13 123.07(8) . . ?
C19 C14 C15 118.51(8) . . ?
C14 C15 H15 119.0(9) . . ?
C16 C15 C14 121.36(8) . . ?
C16 C15 H15 119.6(9) . . ?
C15 C16 H16 119.1(9) . . ?
C15 C16 C17 120.59(9) . . ?
C17 C16 H16 120.3(9) . . ?
C16 C17 C20 120.05(10) . . ?
C18 C17 C16 118.06(8) . . ?
C18 C17 C20 121.86(10) . . ?
C17 C18 H18 117.0(9) . . ?
C17 C18 C19 121.35(9) . . ?
C19 C18 H18 121.6(9) . . ?
C14 C19 C18 120.12(9) . . ?
C14 C19 H19 120.1(8) . . ?
C18 C19 H19 119.8(8) . . ?
C17 C20 H20A 110.4(11) . . ?
C17 C20 H20B 110.1(11) . . ?
C17 C20 H20C 113.0(11) . . ?
H20A C20 H20B 112.7(15) . . ?
H20A C20 H20C 103.5(15) . . ?
H20B C20 H20C 107.1(15) . . ?
C22 C21 C13 122.36(7) . . ?
C22 C21 C26 118.10(7) . . ?
C26 C21 C13 119.55(7) . . ?
C21 C22 H22 117.7(8) . . ?
C21 C22 C23 120.92(8) . . ?
C23 C22 H22 121.3(8) . . ?
C22 C23 H23 119.9(8) . . ?
C24 C23 C22 121.13(8) . . ?
C24 C23 H23 118.9(8) . . ?
C23 C24 C25 117.63(8) . . ?
C23 C24 C27 121.83(8) . . ?
C25 C24 C27 120.53(8) . . ?
C24 C25 H25 117.8(8) . . ?
C26 C25 C24 121.41(8) . . ?
C26 C25 H25 120.7(8) . . ?
C21 C26 H26 119.3(8) . . ?
C25 C26 C21 120.78(8) . . ?
C25 C26 H26 119.9(8) . . ?
C24 C27 H27A 110.8(10) . . ?
C24 C27 H27B 112.5(10) . . ?
C24 C27 H27C 112.1(10) . . ?
H27A C27 H27B 110.6(14) . . ?
H27A C27 H27C 101.6(13) . . ?
H27B C27 H27C 108.7(14) . . ?
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 1.4632(6) . ?
S1 N1 1.5171(7) . ?
S1 C1 1.7603(8) . ?
S1 C8 1.7824(8) . ?
N1 C13 1.4838(10) . ?
C1 C2 1.3978(11) . ?
C1 C12 1.3877(12) . ?
C2 C3 1.4742(12) . ?
C2 C9 1.3955(11) . ?
C3 C4 1.3935(11) . ?
C3 C8 1.3988(11) . ?
C4 H4 0.974(14) . ?
C4 C5 1.3943(13) . ?
C5 H5 0.977(14) . ?
C5 C6 1.3955(13) . ?
C6 H6 0.977(14) . ?
C6 C7 1.3968(12) . ?
C7 H7 0.954(14) . ?
C7 C8 1.3885(11) . ?
C9 H9 0.970(14) . ?
C9 C10 1.3928(13) . ?
C10 H10 0.978(14) . ?
C10 C11 1.3987(13) . ?
C11 H11 0.965(14) . ?
C11 C12 1.3947(12) . ?
C12 H12 0.964(14) . ?
C13 H13 0.983(13) . ?
C13 C14 1.5215(11) . ?
C13 C21 1.5306(11) . ?
C14 C15 1.3932(12) . ?
C14 C19 1.3914(12) . ?
C15 H15 0.943(14) . ?
C15 C16 1.3874(13) . ?
C16 H16 0.980(14) . ?
C16 C17 1.3985(14) . ?
C17 C18 1.3922(15) . ?
C17 C20 1.5092(14) . ?
C18 H18 0.956(15) . ?
C18 C19 1.4016(13) . ?
C19 H19 0.989(14) . ?
C20 H20A 0.965(19) . ?
C20 H20B 0.966(19) . ?
C20 H20C 0.988(19) . ?
C21 C22 1.3921(11) . ?
C21 C26 1.3986(11) . ?
C22 H22 0.975(14) . ?
C22 C23 1.3987(12) . ?
C23 H23 0.971(14) . ?
C23 C24 1.3949(12) . ?
C24 C25 1.3972(12) . ?
C24 C27 1.5104(13) . ?
C25 H25 0.982(14) . ?
C25 C26 1.3915(12) . ?
C26 H26 0.971(14) . ?
C27 H27A 0.982(17) . ?
C27 H27B 0.976(18) . ?
C27 H27C 0.978(17) . ?
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 C13 C14 118.63(7) . . . . ?
S1 N1 C13 C21 -120.06(6) . . . . ?
S1 C1 C2 C3 -2.97(9) . . . . ?
S1 C1 C2 C9 179.25(6) . . . . ?
S1 C1 C12 C11 -179.91(7) . . . . ?
O1 S1 N1 C13 56.81(8) . . . . ?
O1 S1 C1 C2 -104.71(6) . . . . ?
O1 S1 C1 C12 76.04(8) . . . . ?
O1 S1 C8 C3 111.44(6) . . . . ?
O1 S1 C8 C7 -66.71(8) . . . . ?
N1 S1 C1 C2 123.06(6) . . . . ?
N1 S1 C1 C12 -56.18(8) . . . . ?
N1 S1 C8 C3 -111.48(6) . . . . ?
N1 S1 C8 C7 70.37(9) . . . . ?
N1 C13 C14 C15 50.53(9) . . . . ?
N1 C13 C14 C19 -129.24(8) . . . . ?
N1 C13 C21 C22 5.09(11) . . . . ?
N1 C13 C21 C26 -175.55(7) . . . . ?
C1 S1 N1 C13 -174.80(6) . . . . ?
C1 S1 C8 C3 -3.87(6) . . . . ?
C1 S1 C8 C7 177.98(8) . . . . ?
C1 C2 C3 C4 -179.65(8) . . . . ?
C1 C2 C3 C8 0.03(10) . . . . ?
C1 C2 C9 C10 0.60(12) . . . . ?
C2 C1 C12 C11 0.93(13) . . . . ?
C2 C3 C4 C5 179.02(8) . . . . ?
C2 C3 C8 S1 2.86(9) . . . . ?
C2 C3 C8 C7 -178.90(7) . . . . ?
C2 C9 C10 C11 0.75(14) . . . . ?
C3 C2 C9 C10 -176.78(8) . . . . ?
C3 C4 C5 C6 -0.18(14) . . . . ?
C4 C3 C8 S1 -177.42(6) . . . . ?
C4 C3 C8 C7 0.82(12) . . . . ?
C4 C5 C6 C7 0.89(14) . . . . ?
C5 C6 C7 C8 -0.72(13) . . . . ?
C6 C7 C8 S1 177.81(7) . . . . ?
C6 C7 C8 C3 -0.13(12) . . . . ?
C8 S1 N1 C13 -74.12(7) . . . . ?
C8 S1 C1 C2 3.92(6) . . . . ?
C8 S1 C1 C12 -175.33(8) . . . . ?
C8 C3 C4 C5 -0.65(13) . . . . ?
C9 C2 C3 C4 -2.14(14) . . . . ?
C9 C2 C3 C8 177.54(8) . . . . ?
C9 C10 C11 C12 -1.32(14) . . . . ?
C10 C11 C12 C1 0.48(13) . . . . ?
C12 C1 C2 C3 176.30(8) . . . . ?
C12 C1 C2 C9 -1.48(12) . . . . ?
C13 C14 C15 C16 179.66(8) . . . . ?
C13 C14 C19 C18 -179.83(8) . . . . ?
C13 C21 C22 C23 -179.99(8) . . . . ?
C13 C21 C26 C25 -178.54(8) . . . . ?
C14 C13 C21 C22 124.32(8) . . . . ?
C14 C13 C21 C26 -56.32(10) . . . . ?
C14 C15 C16 C17 0.09(14) . . . . ?
C15 C14 C19 C18 0.40(13) . . . . ?
C15 C16 C17 C18 0.53(14) . . . . ?
C15 C16 C17 C20 -177.42(9) . . . . ?
C16 C17 C18 C19 -0.69(14) . . . . ?
C17 C18 C19 C14 0.23(14) . . . . ?
C19 C14 C15 C16 -0.56(13) . . . . ?
C20 C17 C18 C19 177.22(9) . . . . ?
C21 C13 C14 C15 -69.85(9) . . . . ?
C21 C13 C14 C19 110.38(9) . . . . ?
C21 C22 C23 C24 -1.84(14) . . . . ?
C22 C21 C26 C25 0.85(13) . . . . ?
C22 C23 C24 C25 1.48(13) . . . . ?
C22 C23 C24 C27 -177.94(9) . . . . ?
C23 C24 C25 C26 0.01(13) . . . . ?
C24 C25 C26 C21 -1.19(13) . . . . ?
C26 C21 C22 C23 0.64(13) . . . . ?
C27 C24 C25 C26 179.44(9) . . . . ?
