#------------------------------------------------------------------------------
#$Date: 2023-03-04 19:39:38 +0200 (Sat, 04 Mar 2023) $
#$Revision: 281318 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/10/7131077.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_7131077
loop_
_publ_author_name
'Kim, Gyeong Un'
'Cho, Hyunmi'
'Lee, Jae Kyun'
'Lee, Jae Yeol'
'Tae, Jinsung'
'Min, Sun-Joon'
'Kang, Taek'
'Cho, Yong Seo'
_publ_section_title
;
 Stereoselective synthesis of 1,6-diazecanes by a tandem aza-Prins type
 dimerization and cyclization process.
;
_journal_issue                   1
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              82
_journal_page_last               85
_journal_paper_doi               10.1039/d2cc05133h
_journal_volume                  59
_journal_year                    2022
_chemical_formula_moiety         'C27 H28 N2 O3 S'
_chemical_formula_sum            'C27 H28 N2 O3 S'
_chemical_formula_weight         460.59
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2022-11-17 deposited with the CCDC.	2022-11-30 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 94.9576(12)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   18.6366(8)
_cell_length_b                   12.5881(8)
_cell_length_c                   10.2431(5)
_cell_measurement_reflns_used    15669
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      3.23
_cell_volume                     2394.0(2)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.2'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2017)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            23098
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_theta_full        27.470
_diffrn_reflns_theta_max         27.470
_diffrn_reflns_theta_min         3.237
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.166
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_correction_T_min  0.722
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             976.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.19
_refine_diff_density_min         -0.35
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     300
_refine_ls_number_reflns         5467
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0421
_refine_ls_shift/su_max          0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0548P)²+0.3518P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1087
_refine_ls_wR_factor_ref         0.1229
_reflns_number_gt                3724
_reflns_number_total             5467
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            d2cc05133h2.cif
_cod_data_source_block           KT1025
_cod_depositor_comments
'Adding full bibliography for 7131076--7131078.cif.'
_cod_database_code               7131077
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-1/2-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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.66242(2) 0.16264(4) 0.48218(4) 0.05039(14) Uani 1 1 d . . .
O1 O 0.84267(6) 0.07308(9) 1.00333(10) 0.0458(3) Uani 1 1 d . . .
O2 O 0.64469(7) 0.26895(10) 0.51618(15) 0.0656(4) Uani 1 1 d . . .
O3 O 0.65465(8) 0.13001(13) 0.34849(12) 0.0708(4) Uani 1 1 d . . .
N1 N 0.74761(7) 0.14622(11) 0.53538(13) 0.0454(3) Uani 1 1 d . . .
N2 N 0.83694(8) 0.02880(12) 0.59641(13) 0.0474(3) Uani 1 1 d . . .
C1 C 0.88963(9) 0.11949(14) 0.79703(15) 0.0432(4) Uani 1 1 d . . .
H1A H 0.9114 0.1768 0.7509 0.052 Uiso 1 1 calc R . .
H1B H 0.9236 0.0611 0.8055 0.052 Uiso 1 1 calc R . .
C2 C 0.87356(8) 0.15746(13) 0.93283(15) 0.0413(4) Uani 1 1 d . . .
H2 H 0.8387 0.2158 0.9226 0.050 Uiso 1 1 calc R . .
C3 C 0.78294(9) 0.00235(13) 0.80069(15) 0.0431(4) Uani 1 1 d . . .
H3A H 0.7355 -0.0123 0.7577 0.052 Uiso 1 1 calc R . .
H3B H 0.8101 -0.0635 0.8036 0.052 Uiso 1 1 calc R . .
C4 C 0.77470(9) 0.03885(13) 0.94095(16) 0.0422(4) Uani 1 1 d . . .
H4 H 0.7407 0.0983 0.9388 0.051 Uiso 1 1 calc R . .
C5 C 0.82074(8) 0.08321(13) 0.71864(15) 0.0406(4) Uani 1 1 d . . .
C6 C 0.77231(9) 0.17719(13) 0.67128(16) 0.0439(4) Uani 1 1 d . . .
H6A H 0.7320 0.1850 0.7245 0.053 Uiso 1 1 calc R . .
H6B H 0.7993 0.2431 0.6731 0.053 Uiso 1 1 calc R . .
C7 C 0.79332(9) 0.06023(14) 0.50270(16) 0.0475(4) Uani 1 1 d . . .
C8 C 0.79296(12) 0.01914(19) 0.36605(18) 0.0680(6) Uani 1 1 d . . .
H8A H 0.7499 -0.0215 0.3448 0.082 Uiso 1 1 calc R . .
H8B H 0.8343 -0.0253 0.3591 0.082 Uiso 1 1 calc R . .
H8C H 0.7944 0.0777 0.3063 0.082 Uiso 1 1 calc R . .
C9 C 0.74735(9) -0.04933(14) 1.02309(16) 0.0466(4) Uani 1 1 d . . .
C10 C 0.68146(10) -0.04114(16) 1.07433(18) 0.0566(5) Uani 1 1 d . . .
H10 H 0.6537 0.0197 1.0590 0.068 Uiso 1 1 calc R . .
C11 C 0.65647(12) -0.1235(2) 1.1488(2) 0.0756(7) Uani 1 1 d . . .
H11 H 0.6119 -0.1176 1.1827 0.091 Uiso 1 1 calc R . .
C12 C 0.69710(15) -0.2129(2) 1.1725(2) 0.0849(8) Uani 1 1 d . . .
H12 H 0.6804 -0.2674 1.2231 0.102 Uiso 1 1 calc R . .
C13 C 0.76302(15) -0.22229(18) 1.1211(2) 0.0804(7) Uani 1 1 d . . .
H13 H 0.7905 -0.2835 1.1363 0.097 Uiso 1 1 calc R . .
C14 C 0.78801(12) -0.14070(16) 1.0473(2) 0.0633(5) Uani 1 1 d . . .
H14 H 0.8325 -0.1470 1.0134 0.076 Uiso 1 1 calc R . .
C15 C 0.61371(9) 0.07646(13) 0.57602(17) 0.0462(4) Uani 1 1 d . . .
C16 C 0.59336(9) 0.11041(16) 0.69645(19) 0.0540(4) Uani 1 1 d . . .
H16 H 0.6021 0.1800 0.7238 0.065 Uiso 1 1 calc R . .
C17 C 0.56031(10) 0.04056(19) 0.7749(2) 0.0652(5) Uani 1 1 d . . .
H17 H 0.5471 0.0637 0.8557 0.078 Uiso 1 1 calc R . .
C18 C 0.54622(10) -0.0627(2) 0.7372(3) 0.0704(6) Uani 1 1 d . . .
C19 C 0.56455(11) -0.09424(16) 0.6153(3) 0.0740(7) Uani 1 1 d . . .
H19 H 0.5534 -0.1629 0.5866 0.089 Uiso 1 1 calc R . .
C20 C 0.59919(10) -0.02622(15) 0.5343(2) 0.0597(5) Uani 1 1 d . . .
H20 H 0.6124 -0.0494 0.4535 0.072 Uiso 1 1 calc R . .
C21 C 0.51204(15) -0.1401(3) 0.8262(3) 0.1164(12) Uani 1 1 d . . .
H21A H 0.4633 -0.1189 0.8357 0.140 Uiso 1 1 calc R . .
H21B H 0.5388 -0.1406 0.9106 0.140 Uiso 1 1 calc R . .
H21C H 0.5123 -0.2101 0.7888 0.140 Uiso 1 1 calc R . .
C22 C 0.94022(9) 0.19682(14) 1.01232(16) 0.0434(4) Uani 1 1 d . . .
C23 C 0.97610(9) 0.13705(15) 1.11101(18) 0.0520(4) Uani 1 1 d . . .
H23 H 0.9589 0.0701 1.1309 0.062 Uiso 1 1 calc R . .
C24 C 1.03779(10) 0.17678(18) 1.1806(2) 0.0603(5) Uani 1 1 d . . .
H24 H 1.0614 0.1368 1.2476 0.072 Uiso 1 1 calc R . .
C25 C 1.06378(10) 0.27461(19) 1.1506(2) 0.0666(6) Uani 1 1 d . . .
H25 H 1.1052 0.3008 1.1969 0.080 Uiso 1 1 calc R . .
C26 C 1.02888(11) 0.33448(18) 1.0521(2) 0.0663(6) Uani 1 1 d . . .
H26 H 1.0467 0.4008 1.0316 0.080 Uiso 1 1 calc R . .
C27 C 0.96745(10) 0.29581(16) 0.98410(18) 0.0545(5) Uani 1 1 d . . .
H27 H 0.9439 0.3368 0.9181 0.065 Uiso 1 1 calc R . .
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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(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
O3 S1 O2 119.86(9) . . ?
O3 S1 N1 107.28(8) . . ?
O2 S1 N1 105.88(8) . . ?
O3 S1 C15 109.51(9) . . ?
O2 S1 C15 107.70(8) . . ?
N1 S1 C15 105.72(7) . . ?
C2 O1 C4 112.08(12) . . ?
C7 N1 C6 105.98(13) . . ?
C7 N1 S1 126.33(11) . . ?
C6 N1 S1 119.40(11) . . ?
C7 N2 C5 109.38(14) . . ?
C5 C1 C2 110.59(13) . . ?
C5 C1 H1A 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C5 C1 H1B 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 108.1 . . ?
O1 C2 C22 108.62(13) . . ?
O1 C2 C1 110.27(13) . . ?
C22 C2 C1 112.20(13) . . ?
O1 C2 H2 108.6 . . ?
C22 C2 H2 108.6 . . ?
C1 C2 H2 108.6 . . ?
C4 C3 C5 113.87(13) . . ?
C4 C3 H3A 108.8 . . ?
C5 C3 H3A 108.8 . . ?
C4 C3 H3B 108.8 . . ?
C5 C3 H3B 108.8 . . ?
H3A C3 H3B 107.7 . . ?
O1 C4 C9 107.49(13) . . ?
O1 C4 C3 110.62(12) . . ?
C9 C4 C3 111.67(13) . . ?
O1 C4 H4 109.0 . . ?
C9 C4 H4 109.0 . . ?
C3 C4 H4 109.0 . . ?
N2 C5 C1 111.10(13) . . ?
N2 C5 C3 107.09(13) . . ?
C1 C5 C3 108.47(13) . . ?
N2 C5 C6 104.22(13) . . ?
C1 C5 C6 112.31(13) . . ?
C3 C5 C6 113.50(13) . . ?
N1 C6 C5 102.71(13) . . ?
N1 C6 H6A 111.2 . . ?
C5 C6 H6A 111.2 . . ?
N1 C6 H6B 111.2 . . ?
C5 C6 H6B 111.2 . . ?
H6A C6 H6B 109.1 . . ?
N2 C7 N1 114.46(14) . . ?
N2 C7 C8 123.60(17) . . ?
N1 C7 C8 121.73(16) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C14 118.94(17) . . ?
C10 C9 C4 120.79(16) . . ?
C14 C9 C4 120.27(16) . . ?
C9 C10 C11 120.3(2) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C12 C11 C10 120.3(2) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C13 120.0(2) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C14 C13 C12 119.8(2) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C13 C14 C9 120.6(2) . . ?
C13 C14 H14 119.7 . . ?
C9 C14 H14 119.7 . . ?
C20 C15 C16 120.11(18) . . ?
C20 C15 S1 120.41(15) . . ?
C16 C15 S1 119.38(14) . . ?
C17 C16 C15 119.59(19) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C16 C17 C18 121.7(2) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 H17 119.2 . . ?
C17 C18 C19 118.0(2) . . ?
C17 C18 C21 121.3(3) . . ?
C19 C18 C21 120.6(2) . . ?
C18 C19 C20 121.8(2) . . ?
C18 C19 H19 119.1 . . ?
C20 C19 H19 119.1 . . ?
C15 C20 C19 118.7(2) . . ?
C15 C20 H20 120.6 . . ?
C19 C20 H20 120.6 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C27 118.58(16) . . ?
C23 C22 C2 122.58(16) . . ?
C27 C22 C2 118.83(15) . . ?
C22 C23 C24 120.25(18) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C25 C24 C23 120.07(19) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 120.22(18) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C27 C26 C25 119.8(2) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C26 C27 C22 121.08(19) . . ?
C26 C27 H27 119.5 . . ?
C22 C27 H27 119.5 . . ?
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 O3 1.4250(14) . ?
S1 O2 1.4288(14) . ?
S1 N1 1.6463(14) . ?
S1 C15 1.7538(18) . ?
O1 C2 1.4329(19) . ?
O1 C4 1.4348(19) . ?
N1 C7 1.435(2) . ?
N1 C6 1.480(2) . ?
N2 C7 1.267(2) . ?
N2 C5 1.4809(19) . ?
C1 C5 1.524(2) . ?
C1 C2 1.525(2) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C22 1.509(2) . ?
C2 H2 0.9800 . ?
C3 C4 1.529(2) . ?
C3 C5 1.530(2) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C9 1.508(2) . ?
C4 H4 0.9800 . ?
C5 C6 1.541(2) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.492(2) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.380(3) . ?
C9 C14 1.388(3) . ?
C10 C11 1.391(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.366(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.383(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.380(3) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C20 1.381(2) . ?
C15 C16 1.389(3) . ?
C16 C17 1.373(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.375(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.381(3) . ?
C18 C21 1.513(3) . ?
C19 C20 1.389(3) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.385(2) . ?
C22 C27 1.385(2) . ?
C23 C24 1.392(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.368(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.377(3) . ?
C25 H25 0.9300 . ?
C26 C27 1.376(3) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
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
O3 S1 N1 C7 -38.21(16) . . . . ?
O2 S1 N1 C7 -167.30(14) . . . . ?
C15 S1 N1 C7 78.59(15) . . . . ?
O3 S1 N1 C6 178.02(13) . . . . ?
O2 S1 N1 C6 48.93(14) . . . . ?
C15 S1 N1 C6 -65.18(14) . . . . ?
C4 O1 C2 C22 173.71(13) . . . . ?
C4 O1 C2 C1 -62.96(16) . . . . ?
C5 C1 C2 O1 60.28(17) . . . . ?
C5 C1 C2 C22 -178.49(14) . . . . ?
C2 O1 C4 C9 -179.91(13) . . . . ?
C2 O1 C4 C3 57.92(17) . . . . ?
C5 C3 C4 O1 -51.87(18) . . . . ?
C5 C3 C4 C9 -171.55(14) . . . . ?
C7 N2 C5 C1 -136.89(16) . . . . ?
C7 N2 C5 C3 104.82(16) . . . . ?
C7 N2 C5 C6 -15.73(18) . . . . ?
C2 C1 C5 N2 -170.00(13) . . . . ?
C2 C1 C5 C3 -52.54(18) . . . . ?
C2 C1 C5 C6 73.72(17) . . . . ?
C4 C3 C5 N2 169.34(13) . . . . ?
C4 C3 C5 C1 49.36(18) . . . . ?
C4 C3 C5 C6 -76.21(17) . . . . ?
C7 N1 C6 C5 -14.01(16) . . . . ?
S1 N1 C6 C5 136.30(12) . . . . ?
N2 C5 C6 N1 17.60(16) . . . . ?
C1 C5 C6 N1 137.95(13) . . . . ?
C3 C5 C6 N1 -98.55(15) . . . . ?
C5 N2 C7 N1 7.1(2) . . . . ?
C5 N2 C7 C8 -178.13(17) . . . . ?
C6 N1 C7 N2 5.1(2) . . . . ?
S1 N1 C7 N2 -142.57(14) . . . . ?
C6 N1 C7 C8 -169.81(17) . . . . ?
S1 N1 C7 C8 42.6(2) . . . . ?
O1 C4 C9 C10 122.03(17) . . . . ?
C3 C4 C9 C10 -116.46(18) . . . . ?
O1 C4 C9 C14 -58.6(2) . . . . ?
C3 C4 C9 C14 63.0(2) . . . . ?
C14 C9 C10 C11 -0.1(3) . . . . ?
C4 C9 C10 C11 179.34(17) . . . . ?
C9 C10 C11 C12 0.3(3) . . . . ?
C10 C11 C12 C13 -0.7(4) . . . . ?
C11 C12 C13 C14 0.8(4) . . . . ?
C12 C13 C14 C9 -0.5(4) . . . . ?
C10 C9 C14 C13 0.2(3) . . . . ?
C4 C9 C14 C13 -179.26(18) . . . . ?
O3 S1 C15 C20 24.91(17) . . . . ?
O2 S1 C15 C20 156.79(14) . . . . ?
N1 S1 C15 C20 -90.37(15) . . . . ?
O3 S1 C15 C16 -158.74(14) . . . . ?
O2 S1 C15 C16 -26.87(16) . . . . ?
N1 S1 C15 C16 85.98(15) . . . . ?
C20 C15 C16 C17 1.5(3) . . . . ?
S1 C15 C16 C17 -174.82(14) . . . . ?
C15 C16 C17 C18 -0.4(3) . . . . ?
C16 C17 C18 C19 -1.8(3) . . . . ?
C16 C17 C18 C21 177.9(2) . . . . ?
C17 C18 C19 C20 2.9(3) . . . . ?
C21 C18 C19 C20 -176.8(2) . . . . ?
C16 C15 C20 C19 -0.4(3) . . . . ?
S1 C15 C20 C19 175.88(14) . . . . ?
C18 C19 C20 C15 -1.8(3) . . . . ?
O1 C2 C22 C23 19.5(2) . . . . ?
C1 C2 C22 C23 -102.70(18) . . . . ?
O1 C2 C22 C27 -161.74(14) . . . . ?
C1 C2 C22 C27 76.09(19) . . . . ?
C27 C22 C23 C24 0.6(3) . . . . ?
C2 C22 C23 C24 179.41(16) . . . . ?
C22 C23 C24 C25 -0.9(3) . . . . ?
C23 C24 C25 C26 0.4(3) . . . . ?
C24 C25 C26 C27 0.3(3) . . . . ?
C25 C26 C27 C22 -0.5(3) . . . . ?
C23 C22 C27 C26 0.1(3) . . . . ?
C2 C22 C27 C26 -178.77(17) . . . . ?
