#------------------------------------------------------------------------------
#$Date: 2022-05-11 03:35:36 +0300 (Wed, 11 May 2022) $
#$Revision: 275316 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/86/7158689.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_7158689
loop_
_publ_author_name
'Zhaojiang, Shi'
'Li, Nan'
'Wang, Wei-Zhen'
'Lu, Hao-Kuan'
'Yuan, Yaofeng'
'Li, Zhen'
'Ye, Ke-Yin'
_publ_section_title
;
 Electrochemical 5-exo-dig aza-cyclization of 2-alkynylbenzamides toward
 3-hydroxyisoindolinone derivatives
;
_journal_name_full               'Organic & Biomolecular Chemistry'
_journal_paper_doi               10.1039/D2OB00637E
_journal_year                    2022
_chemical_formula_moiety         'C24 H19 N O6 S'
_chemical_formula_sum            'C24 H19 N O6 S'
_chemical_formula_weight         449.46
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-03-26
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-10-13 deposited with the CCDC.	2022-05-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.46(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.649(3)
_cell_length_b                   14.265(3)
_cell_length_c                   11.970(2)
_cell_measurement_reflns_used    9958
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      24.346
_cell_measurement_theta_min      2.157
_cell_volume                     2153.8(9)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1129
_diffrn_reflns_av_unetI/netI     0.0835
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            99956
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.293
_diffrn_reflns_theta_min         2.155
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.192
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.7139
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1099 before and 0.0659 after correction.
The Ratio of minimum to maximum transmission is 0.9572.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_description       block
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.280
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         5762
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1274
_refine_ls_R_factor_gt           0.0492
_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)+(0.0408P)²+0.6115P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0902
_refine_ls_wR_factor_ref         0.1075
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3334
_reflns_number_total             5762
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ob00637e2.cif
_cod_data_source_block           mo_szj55q_2_0m_a
_cod_original_cell_volume        2153.9(9)
_cod_database_code               7158689
_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   0.981
_shelx_estimated_absorpt_t_min   0.977
_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.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C11(H11), C12(H12), C13(H13), C14(H14),
 C15(H15), C19(H19), C20(H20), C22(H22), C23(H23)
2.b Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C24(H24A,H24B,H24C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.32168(4) 0.57871(3) 0.06664(4) 0.03087(13) Uani 1 1 d . . . . .
O1 O 0.33389(11) 0.65246(9) 0.30957(11) 0.0354(3) Uani 1 1 d . . . . .
O2 O 0.51668(10) 0.43631(9) 0.21243(11) 0.0355(3) Uani 1 1 d . . . . .
O3 O 0.25403(9) 0.37458(8) 0.11791(10) 0.0290(3) Uani 1 1 d . . . . .
O4 O 0.13771(10) 0.44237(10) 0.18604(12) 0.0431(4) Uani 1 1 d . . . . .
O5 O 0.22456(10) 0.62942(9) 0.03135(11) 0.0380(3) Uani 1 1 d . . . . .
O6 O 0.33445(10) 0.50821(9) -0.01137(11) 0.0364(3) Uani 1 1 d . . . . .
N1 N 0.33712(12) 0.52181(10) 0.19509(12) 0.0279(3) Uani 1 1 d . . . . .
C1 C 0.34084(14) 0.56849(13) 0.30026(15) 0.0289(4) Uani 1 1 d . . . . .
C2 C 0.35452(14) 0.49462(12) 0.39052(15) 0.0276(4) Uani 1 1 d . . . . .
C3 C 0.36374(15) 0.50463(13) 0.50925(16) 0.0332(4) Uani 1 1 d . . . . .
H3 H 0.364662 0.563543 0.542912 0.040 Uiso 1 1 calc R U . . .
C4 C 0.37154(16) 0.42358(14) 0.57601(16) 0.0372(5) Uani 1 1 d . . . . .
H4 H 0.377759 0.427855 0.655969 0.045 Uiso 1 1 calc R U . . .
C5 C 0.37016(15) 0.33649(14) 0.52484(16) 0.0357(5) Uani 1 1 d . . . . .
H5 H 0.376032 0.283065 0.571492 0.043 Uiso 1 1 calc R U . . .
C6 C 0.36021(14) 0.32668(13) 0.40526(16) 0.0318(4) Uani 1 1 d . . . . .
H6 H 0.359010 0.267841 0.371298 0.038 Uiso 1 1 calc R U . . .
C7 C 0.35217(14) 0.40760(12) 0.33898(15) 0.0266(4) Uani 1 1 d . . . . .
C8 C 0.34288(14) 0.41933(12) 0.20804(15) 0.0268(4) Uani 1 1 d . . . . .
C9 C 0.44503(15) 0.38071(12) 0.19601(14) 0.0272(4) Uani 1 1 d . . . . .
C10 C 0.45981(14) 0.27930(12) 0.17589(15) 0.0283(4) Uani 1 1 d . . . . .
C11 C 0.38701(15) 0.20851(13) 0.16616(16) 0.0326(4) Uani 1 1 d . . . . .
H11 H 0.321733 0.222998 0.169460 0.039 Uiso 1 1 calc R U . . .
C12 C 0.41184(17) 0.11630(14) 0.15155(19) 0.0426(5) Uani 1 1 d . . . . .
H12 H 0.363698 0.068896 0.147042 0.051 Uiso 1 1 calc R U . . .
C13 C 0.50694(18) 0.09438(15) 0.1437(2) 0.0494(6) Uani 1 1 d . . . . .
H13 H 0.522451 0.032379 0.132827 0.059 Uiso 1 1 calc R U . . .
C14 C 0.57949(18) 0.16383(15) 0.1517(2) 0.0489(6) Uani 1 1 d . . . . .
H14 H 0.643933 0.148885 0.146540 0.059 Uiso 1 1 calc R U . . .
C15 C 0.55584(16) 0.25589(14) 0.16764(17) 0.0379(5) Uani 1 1 d . . . . .
H15 H 0.604730 0.302796 0.172884 0.045 Uiso 1 1 calc R U . . .
C16 C 0.15363(15) 0.39410(13) 0.11360(17) 0.0331(4) Uani 1 1 d . . . . .
C17 C 0.07298(17) 0.34654(16) 0.00745(19) 0.0467(5) Uani 1 1 d . . . . .
H17A H 0.086866 0.360050 -0.063692 0.070 Uiso 1 1 calc R U . . .
H17B H 0.003594 0.368839 -0.003314 0.070 Uiso 1 1 calc R U . . .
H17C H 0.076499 0.280060 0.020932 0.070 Uiso 1 1 calc R U . . .
C18 C 0.42707(15) 0.65892(13) 0.10679(16) 0.0315(4) Uani 1 1 d . . . . .
C19 C 0.52198(16) 0.63201(14) 0.09870(16) 0.0340(5) Uani 1 1 d . . . . .
H19 H 0.530951 0.571421 0.075525 0.041 Uiso 1 1 calc R U . . .
C20 C 0.60286(16) 0.69714(14) 0.12580(17) 0.0378(5) Uani 1 1 d . . . . .
H20 H 0.666562 0.679777 0.120365 0.045 Uiso 1 1 calc R U . . .
C21 C 0.59110(16) 0.78819(14) 0.16107(17) 0.0392(5) Uani 1 1 d . . . . .
C22 C 0.49553(17) 0.81238(14) 0.16989(18) 0.0396(5) Uani 1 1 d . . . . .
H22 H 0.486925 0.872455 0.194920 0.048 Uiso 1 1 calc R U . . .
C23 C 0.41368(16) 0.74923(13) 0.14235(17) 0.0366(5) Uani 1 1 d . . . . .
H23 H 0.349881 0.766724 0.147433 0.044 Uiso 1 1 calc R U . . .
C24 C 0.67854(18) 0.85941(16) 0.1871(2) 0.0545(6) Uani 1 1 d . . . . .
H24A H 0.703917 0.876948 0.270847 0.082 Uiso 1 1 calc R U . . .
H24B H 0.651799 0.913856 0.137691 0.082 Uiso 1 1 calc R U . . .
H24C H 0.735620 0.832814 0.169465 0.082 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'
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
O5 S1 O6 119.72(8) . . ?
O5 S1 N1 107.09(8) . . ?
O5 S1 C18 108.82(9) . . ?
O6 S1 N1 104.74(7) . . ?
O6 S1 C18 110.26(9) . . ?
N1 S1 C18 105.15(8) . . ?
C16 O3 C8 118.84(13) . . ?
C1 N1 S1 122.63(12) . . ?
C1 N1 C8 113.21(13) . . ?
C8 N1 S1 124.10(11) . . ?
O1 C1 N1 124.98(16) . . ?
O1 C1 C2 129.39(16) . . ?
N1 C1 C2 105.63(15) . . ?
C3 C2 C1 128.08(16) . . ?
C7 C2 C1 109.96(15) . . ?
C7 C2 C3 121.90(16) . . ?
C2 C3 H3 121.2 . . ?
C2 C3 C4 117.54(17) . . ?
C4 C3 H3 121.2 . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.60(17) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 119.1 . . ?
C4 C5 C6 121.70(17) . . ?
C6 C5 H5 119.1 . . ?
C5 C6 H6 121.2 . . ?
C7 C6 C5 117.50(17) . . ?
C7 C6 H6 121.2 . . ?
C2 C7 C6 120.75(16) . . ?
C2 C7 C8 109.72(14) . . ?
C6 C7 C8 129.51(16) . . ?
O3 C8 N1 111.65(14) . . ?
O3 C8 C7 115.98(14) . . ?
O3 C8 C9 107.69(13) . . ?
N1 C8 C7 101.35(13) . . ?
N1 C8 C9 110.88(14) . . ?
C7 C8 C9 109.20(14) . . ?
O2 C9 C8 116.62(15) . . ?
O2 C9 C10 120.56(17) . . ?
C10 C9 C8 122.62(15) . . ?
C11 C10 C9 125.53(17) . . ?
C11 C10 C15 118.82(17) . . ?
C15 C10 C9 115.65(16) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 119.90(18) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.53(19) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.3(2) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 120.2 . . ?
C13 C14 C15 119.6(2) . . ?
C15 C14 H14 120.2 . . ?
C10 C15 H15 119.6 . . ?
C14 C15 C10 120.88(19) . . ?
C14 C15 H15 119.6 . . ?
O3 C16 C17 109.87(17) . . ?
O4 C16 O3 122.99(17) . . ?
O4 C16 C17 127.14(19) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 S1 119.29(15) . . ?
C19 C18 C23 120.82(18) . . ?
C23 C18 S1 119.86(15) . . ?
C18 C19 H19 120.7 . . ?
C20 C19 C18 118.68(18) . . ?
C20 C19 H19 120.7 . . ?
C19 C20 H20 119.2 . . ?
C19 C20 C21 121.53(19) . . ?
C21 C20 H20 119.2 . . ?
C20 C21 C24 121.15(19) . . ?
C22 C21 C20 118.28(19) . . ?
C22 C21 C24 120.56(19) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 C21 121.28(19) . . ?
C23 C22 H22 119.4 . . ?
C18 C23 H23 120.3 . . ?
C22 C23 C18 119.41(19) . . ?
C22 C23 H23 120.3 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 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 O5 1.4252(14) . ?
S1 O6 1.4277(13) . ?
S1 N1 1.6792(14) . ?
S1 C18 1.755(2) . ?
O1 C1 1.210(2) . ?
O2 C9 1.216(2) . ?
O3 C8 1.429(2) . ?
O3 C16 1.380(2) . ?
O4 C16 1.191(2) . ?
N1 C1 1.408(2) . ?
N1 C8 1.469(2) . ?
C1 C2 1.469(2) . ?
C2 C3 1.385(2) . ?
C2 C7 1.381(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.386(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.382(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.392(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.381(2) . ?
C7 C8 1.533(2) . ?
C8 C9 1.556(3) . ?
C9 C10 1.493(2) . ?
C10 C11 1.390(3) . ?
C10 C15 1.392(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.386(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.373(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.378(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.383(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.489(3) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.389(3) . ?
C18 C23 1.391(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.383(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.394(3) . ?
C21 C22 1.392(3) . ?
C21 C24 1.506(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.374(3) . ?
C23 H23 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 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 N1 C1 O1 -0.3(3) . . . . ?
S1 N1 C1 C2 179.79(12) . . . . ?
S1 N1 C8 O3 -53.70(19) . . . . ?
S1 N1 C8 C7 -177.79(12) . . . . ?
S1 N1 C8 C9 66.39(18) . . . . ?
S1 C18 C19 C20 177.35(14) . . . . ?
S1 C18 C23 C22 -177.95(14) . . . . ?
O1 C1 C2 C3 -0.7(3) . . . . ?
O1 C1 C2 C7 176.37(19) . . . . ?
O2 C9 C10 C11 174.38(17) . . . . ?
O2 C9 C10 C15 -5.0(2) . . . . ?
O3 C8 C9 O2 142.50(15) . . . . ?
O3 C8 C9 C10 -42.62(19) . . . . ?
O5 S1 N1 C1 -58.41(16) . . . . ?
O5 S1 N1 C8 118.52(14) . . . . ?
O5 S1 C18 C19 -154.99(14) . . . . ?
O5 S1 C18 C23 22.90(17) . . . . ?
O6 S1 N1 C1 173.48(14) . . . . ?
O6 S1 N1 C8 -9.60(16) . . . . ?
O6 S1 C18 C19 -21.83(16) . . . . ?
O6 S1 C18 C23 156.06(14) . . . . ?
N1 S1 C18 C19 90.56(15) . . . . ?
N1 S1 C18 C23 -91.55(16) . . . . ?
N1 C1 C2 C3 179.26(18) . . . . ?
N1 C1 C2 C7 -3.7(2) . . . . ?
N1 C8 C9 O2 20.1(2) . . . . ?
N1 C8 C9 C10 -165.05(14) . . . . ?
C1 N1 C8 O3 123.48(15) . . . . ?
C1 N1 C8 C7 -0.60(18) . . . . ?
C1 N1 C8 C9 -116.43(16) . . . . ?
C1 C2 C3 C4 177.28(18) . . . . ?
C1 C2 C7 C6 -178.00(16) . . . . ?
C1 C2 C7 C8 3.4(2) . . . . ?
C2 C3 C4 C5 0.1(3) . . . . ?
C2 C7 C8 O3 -122.85(16) . . . . ?
C2 C7 C8 N1 -1.76(18) . . . . ?
C2 C7 C8 C9 115.30(16) . . . . ?
C3 C2 C7 C6 -0.7(3) . . . . ?
C3 C2 C7 C8 -179.31(17) . . . . ?
C3 C4 C5 C6 -0.5(3) . . . . ?
C4 C5 C6 C7 0.3(3) . . . . ?
C5 C6 C7 C2 0.3(3) . . . . ?
C5 C6 C7 C8 178.57(17) . . . . ?
C6 C7 C8 O3 58.7(2) . . . . ?
C6 C7 C8 N1 179.82(18) . . . . ?
C6 C7 C8 C9 -63.1(2) . . . . ?
C7 C2 C3 C4 0.5(3) . . . . ?
C7 C8 C9 O2 -90.78(18) . . . . ?
C7 C8 C9 C10 84.11(18) . . . . ?
C8 O3 C16 O4 -4.6(3) . . . . ?
C8 O3 C16 C17 175.33(15) . . . . ?
C8 N1 C1 O1 -177.49(17) . . . . ?
C8 N1 C1 C2 2.56(19) . . . . ?
C8 C9 C10 C11 -0.3(3) . . . . ?
C8 C9 C10 C15 -179.71(15) . . . . ?
C9 C10 C11 C12 -177.81(17) . . . . ?
C9 C10 C15 C14 178.56(18) . . . . ?
C10 C11 C12 C13 -1.6(3) . . . . ?
C11 C10 C15 C14 -0.9(3) . . . . ?
C11 C12 C13 C14 0.8(3) . . . . ?
C12 C13 C14 C15 -0.1(3) . . . . ?
C13 C14 C15 C10 0.2(3) . . . . ?
C15 C10 C11 C12 1.6(3) . . . . ?
C16 O3 C8 N1 -60.97(18) . . . . ?
C16 O3 C8 C7 54.4(2) . . . . ?
C16 O3 C8 C9 177.09(13) . . . . ?
C18 S1 N1 C1 57.24(16) . . . . ?
C18 S1 N1 C8 -125.83(14) . . . . ?
C18 C19 C20 C21 0.2(3) . . . . ?
C19 C18 C23 C22 -0.1(3) . . . . ?
C19 C20 C21 C22 0.7(3) . . . . ?
C19 C20 C21 C24 -178.32(18) . . . . ?
C20 C21 C22 C23 -1.3(3) . . . . ?
C21 C22 C23 C18 1.0(3) . . . . ?
C23 C18 C19 C20 -0.5(3) . . . . ?
C24 C21 C22 C23 177.70(19) . . . . ?
