#------------------------------------------------------------------------------
#$Date: 2022-03-08 00:53:36 +0200 (Tue, 08 Mar 2022) $
#$Revision: 273508 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/97/7129778.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_7129778
loop_
_publ_author_name
'Wang, Lu'
'Zhang, Yin'
'Miao, An-Qi'
'Zhang, Tian-Shu'
'Wang, Xiang'
'Hao, Wen-Juan'
'Tu, Shu-Jiang'
'Jiang, Bo'
_publ_section_title
;
 Nitrative bicyclization of 1,7-diynes for accessing skeletally diverse
 tricyclic pyrroles
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC00206J
_journal_year                    2022
_chemical_formula_sum            'C24 H18 Br N3 O4 S'
_chemical_formula_weight         524.38
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2022-01-11 deposited with the CCDC.	2022-03-07 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 103.257(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.0233(9)
_cell_length_b                   21.020(2)
_cell_length_c                   15.0121(15)
_cell_measurement_reflns_used    791
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.478
_cell_measurement_theta_min      2.788
_cell_volume                     2157.2(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.3136
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3750
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    2.041
_exptl_absorpt_correction_T_max  0.9228
_exptl_absorpt_correction_T_min  0.6294
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.785
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         3750
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.785
_refine_ls_R_factor_all          0.2401
_refine_ls_R_factor_gt           0.0779
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0001P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1017
_refine_ls_wR_factor_ref         0.1312
_reflns_number_gt                1184
_reflns_number_total             3750
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d2cc00206j2.cif
_cod_data_source_block           210414d
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7129778
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.28855(15) -0.05017(4) 1.09262(7) 0.0778(4) Uani 1 1 d . . .
N1 N 0.5965(9) 0.2632(3) 0.7941(4) 0.0493(18) Uani 1 1 d . . .
N2 N 0.4926(9) 0.2716(3) 1.0743(5) 0.0524(19) Uani 1 1 d . . .
H2 H 0.5010 0.2659 1.1318 0.063 Uiso 1 1 calc R . .
N3 N 0.5646(13) 0.3809(4) 1.0909(8) 0.082(3) Uani 1 1 d . . .
O1 O 0.5812(10) 0.4333(3) 1.0553(4) 0.086(2) Uani 1 1 d . . .
O2 O 0.5987(11) 0.3719(3) 1.1771(5) 0.098(3) Uani 1 1 d . . .
O3 O 0.8435(8) 0.1800(2) 0.8495(4) 0.0719(18) Uani 1 1 d . . .
O4 O 0.9098(7) 0.2673(2) 0.7490(3) 0.0628(17) Uani 1 1 d . . .
S1 S 0.8324(3) 0.24605(10) 0.82391(17) 0.0556(7) Uani 1 1 d . . .
C1 C 0.4647(11) 0.2248(3) 0.8390(5) 0.047(2) Uani 1 1 d . . .
H1A H 0.3334 0.2240 0.8003 0.056 Uiso 1 1 calc R . .
H1B H 0.5120 0.1814 0.8479 0.056 Uiso 1 1 calc R . .
C2 C 0.4620(11) 0.2541(4) 0.9281(6) 0.046(2) Uani 1 1 d . . .
C3 C 0.4612(11) 0.2260(4) 1.0112(7) 0.048(2) Uani 1 1 d . . .
C4 C 0.5091(13) 0.3280(4) 1.0341(7) 0.055(3) Uani 1 1 d . . .
C5 C 0.4905(11) 0.3192(4) 0.9405(7) 0.047(2) Uani 1 1 d . . .
C6 C 0.4990(10) 0.3601(4) 0.8630(6) 0.042(2) Uani 1 1 d . . .
C7 C 0.5504(11) 0.3295(3) 0.7909(6) 0.043(2) Uani 1 1 d . . .
C8 C 0.5606(11) 0.3625(4) 0.7104(6) 0.060(3) Uani 1 1 d . . .
H8 H 0.5960 0.3414 0.6622 0.072 Uiso 1 1 calc R . .
C9 C 0.5168(13) 0.4271(4) 0.7042(7) 0.072(3) Uani 1 1 d . . .
H9 H 0.5218 0.4501 0.6519 0.086 Uiso 1 1 calc R . .
C10 C 0.4654(11) 0.4565(4) 0.7783(7) 0.059(3) Uani 1 1 d . . .
H10 H 0.4408 0.5000 0.7761 0.071 Uiso 1 1 calc R . .
C11 C 0.4503(11) 0.4234(4) 0.8532(6) 0.051(2) Uani 1 1 d . . .
H11 H 0.4058 0.4439 0.8994 0.062 Uiso 1 1 calc R . .
C12 C 0.4286(13) 0.1602(4) 1.0328(7) 0.050(2) Uani 1 1 d . . .
C13 C 0.2917(11) 0.1233(4) 0.9691(6) 0.057(2) Uani 1 1 d . . .
H13 H 0.2265 0.1413 0.9139 0.068 Uiso 1 1 calc R . .
C14 C 0.2539(13) 0.0598(4) 0.9889(7) 0.061(3) Uani 1 1 d . . .
H14 H 0.1635 0.0361 0.9469 0.073 Uiso 1 1 calc R . .
C15 C 0.3491(13) 0.0326(4) 1.0695(7) 0.052(3) Uani 1 1 d . . .
C16 C 0.4838(13) 0.0683(4) 1.1289(6) 0.054(2) Uani 1 1 d . . .
H16 H 0.5536 0.0499 1.1829 0.064 Uiso 1 1 calc R . .
C17 C 0.5182(11) 0.1301(4) 1.1111(6) 0.049(2) Uani 1 1 d . . .
H17 H 0.6076 0.1529 1.1548 0.059 Uiso 1 1 calc R . .
C18 C 0.9369(12) 0.2947(4) 0.9194(6) 0.049(2) Uani 1 1 d . . .
C19 C 0.9818(12) 0.3569(5) 0.9046(6) 0.057(2) Uani 1 1 d . . .
H19 H 0.9699 0.3724 0.8456 0.068 Uiso 1 1 calc R . .
C20 C 1.0457(13) 0.3960(5) 0.9808(9) 0.075(3) Uani 1 1 d . . .
H20 H 1.0882 0.4372 0.9738 0.089 Uiso 1 1 calc R . .
C21 C 1.0448(13) 0.3731(6) 1.0647(8) 0.070(3) Uani 1 1 d . . .
C22 C 1.0050(14) 0.3108(6) 1.0779(8) 0.077(3) Uani 1 1 d . . .
H22 H 1.0172 0.2958 1.1372 0.093 Uiso 1 1 calc R . .
C23 C 0.9478(13) 0.2697(5) 1.0062(8) 0.070(3) Uani 1 1 d . . .
H23 H 0.9178 0.2274 1.0149 0.084 Uiso 1 1 calc R . .
C24 C 1.1017(15) 0.4168(5) 1.1465(7) 0.114(4) Uani 1 1 d . . .
H24A H 1.1758 0.3935 1.1978 0.171 Uiso 1 1 calc R . .
H24B H 0.9858 0.4337 1.1615 0.171 Uiso 1 1 calc R . .
H24C H 1.1797 0.4512 1.1322 0.171 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 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'
Br Br -0.2901 2.4595 '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
C7 N1 C1 112.4(6) . . ?
C7 N1 S1 115.2(5) . . ?
C1 N1 S1 116.4(5) . . ?
C3 N2 C4 109.4(8) . . ?
C3 N2 H2 125.3 . . ?
C4 N2 H2 125.3 . . ?
O1 N3 O2 123.7(9) . . ?
O1 N3 C4 118.8(10) . . ?
O2 N3 C4 117.5(9) . . ?
O4 S1 O3 120.4(3) . . ?
O4 S1 N1 104.9(3) . . ?
O3 S1 N1 105.8(3) . . ?
O4 S1 C18 107.1(4) . . ?
O3 S1 C18 110.7(4) . . ?
N1 S1 C18 107.2(3) . . ?
C2 C1 N1 108.7(6) . . ?
C2 C1 H1A 110.0 . . ?
N1 C1 H1A 110.0 . . ?
C2 C1 H1B 110.0 . . ?
N1 C1 H1B 110.0 . . ?
H1A C1 H1B 108.3 . . ?
C3 C2 C5 109.2(8) . . ?
C3 C2 C1 130.1(9) . . ?
C5 C2 C1 120.0(8) . . ?
N2 C3 C2 107.6(8) . . ?
N2 C3 C12 122.4(9) . . ?
C2 C3 C12 130.0(9) . . ?
N2 C4 C5 109.7(8) . . ?
N2 C4 N3 117.8(9) . . ?
C5 C4 N3 132.0(9) . . ?
C2 C5 C4 104.1(8) . . ?
C2 C5 C6 120.3(9) . . ?
C4 C5 C6 135.5(9) . . ?
C11 C6 C7 118.1(8) . . ?
C11 C6 C5 127.0(8) . . ?
C7 C6 C5 114.7(8) . . ?
C6 C7 C8 121.2(8) . . ?
C6 C7 N1 121.8(8) . . ?
C8 C7 N1 116.9(8) . . ?
C9 C8 C7 118.9(8) . . ?
C9 C8 H8 120.5 . . ?
C7 C8 H8 120.5 . . ?
C8 C9 C10 118.4(9) . . ?
C8 C9 H9 120.8 . . ?
C10 C9 H9 120.8 . . ?
C11 C10 C9 121.5(8) . . ?
C11 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
C10 C11 C6 121.7(8) . . ?
C10 C11 H11 119.2 . . ?
C6 C11 H11 119.2 . . ?
C17 C12 C13 115.8(8) . . ?
C17 C12 C3 125.0(9) . . ?
C13 C12 C3 119.2(9) . . ?
C14 C13 C12 120.5(8) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C15 C14 C13 120.5(8) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C16 C15 C14 118.2(8) . . ?
C16 C15 Br1 123.5(7) . . ?
C14 C15 Br1 118.3(8) . . ?
C17 C16 C15 121.6(8) . . ?
C17 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
C12 C17 C16 123.3(8) . . ?
C12 C17 H17 118.4 . . ?
C16 C17 H17 118.4 . . ?
C19 C18 C23 123.1(9) . . ?
C19 C18 S1 119.0(7) . . ?
C23 C18 S1 117.5(8) . . ?
C18 C19 C20 118.1(9) . . ?
C18 C19 H19 121.0 . . ?
C20 C19 H19 121.0 . . ?
C21 C20 C19 118.9(10) . . ?
C21 C20 H20 120.5 . . ?
C19 C20 H20 120.5 . . ?
C20 C21 C22 121.6(11) . . ?
C20 C21 C24 118.9(12) . . ?
C22 C21 C24 119.4(12) . . ?
C21 C22 C23 121.7(11) . . ?
C21 C22 H22 119.1 . . ?
C23 C22 H22 119.1 . . ?
C22 C23 C18 116.2(9) . . ?
C22 C23 H23 121.9 . . ?
C18 C23 H23 121.9 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 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
Br1 C15 1.842(8) . ?
N1 C7 1.430(8) . ?
N1 C1 1.499(8) . ?
N1 S1 1.654(6) . ?
N2 C3 1.329(9) . ?
N2 C4 1.349(9) . ?
N2 H2 0.8600 . ?
N3 O1 1.241(8) . ?
N3 O2 1.274(9) . ?
N3 C4 1.402(11) . ?
O3 S1 1.439(5) . ?
O4 S1 1.428(5) . ?
S1 C18 1.777(9) . ?
C1 C2 1.476(9) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.381(10) . ?
C2 C5 1.390(9) . ?
C3 C12 1.450(10) . ?
C4 C5 1.393(10) . ?
C5 C6 1.459(10) . ?
C6 C11 1.373(9) . ?
C6 C7 1.377(9) . ?
C7 C8 1.410(10) . ?
C8 C9 1.390(9) . ?
C8 H8 0.9300 . ?
C9 C10 1.391(11) . ?
C9 H9 0.9300 . ?
C10 C11 1.346(10) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C17 1.357(10) . ?
C12 C13 1.421(10) . ?
C13 C14 1.406(9) . ?
C13 H13 0.9300 . ?
C14 C15 1.367(10) . ?
C14 H14 0.9300 . ?
C15 C16 1.366(10) . ?
C16 C17 1.360(9) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.374(10) . ?
C18 C23 1.390(10) . ?
C19 C20 1.396(11) . ?
C19 H19 0.9300 . ?
C20 C21 1.351(12) . ?
C20 H20 0.9300 . ?
C21 C22 1.363(12) . ?
C21 C24 1.513(12) . ?
C22 C23 1.367(12) . ?
C22 H22 0.9300 . ?
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
C7 N1 S1 O4 -68.7(6) . . . . ?
C1 N1 S1 O4 156.4(5) . . . . ?
C7 N1 S1 O3 163.1(6) . . . . ?
C1 N1 S1 O3 28.2(6) . . . . ?
C7 N1 S1 C18 44.9(7) . . . . ?
C1 N1 S1 C18 -89.9(6) . . . . ?
C7 N1 C1 C2 -51.3(8) . . . . ?
S1 N1 C1 C2 84.8(7) . . . . ?
N1 C1 C2 C3 -140.6(8) . . . . ?
N1 C1 C2 C5 29.4(9) . . . . ?
C4 N2 C3 C2 1.3(9) . . . . ?
C4 N2 C3 C12 -177.3(7) . . . . ?
C5 C2 C3 N2 -1.4(9) . . . . ?
C1 C2 C3 N2 169.5(7) . . . . ?
C5 C2 C3 C12 177.1(8) . . . . ?
C1 C2 C3 C12 -12.1(14) . . . . ?
C3 N2 C4 C5 -0.8(9) . . . . ?
C3 N2 C4 N3 -172.9(7) . . . . ?
O1 N3 C4 N2 179.8(8) . . . . ?
O2 N3 C4 N2 1.0(12) . . . . ?
O1 N3 C4 C5 9.8(14) . . . . ?
O2 N3 C4 C5 -168.9(9) . . . . ?
C3 C2 C5 C4 0.8(9) . . . . ?
C1 C2 C5 C4 -171.1(7) . . . . ?
C3 C2 C5 C6 179.5(6) . . . . ?
C1 C2 C5 C6 7.6(11) . . . . ?
N2 C4 C5 C2 0.0(9) . . . . ?
N3 C4 C5 C2 170.6(9) . . . . ?
N2 C4 C5 C6 -178.3(8) . . . . ?
N3 C4 C5 C6 -7.8(16) . . . . ?
C2 C5 C6 C11 152.5(8) . . . . ?
C4 C5 C6 C11 -29.4(14) . . . . ?
C2 C5 C6 C7 -23.2(11) . . . . ?
C4 C5 C6 C7 154.9(9) . . . . ?
C11 C6 C7 C8 2.5(12) . . . . ?
C5 C6 C7 C8 178.6(7) . . . . ?
C11 C6 C7 N1 -177.7(6) . . . . ?
C5 C6 C7 N1 -1.6(11) . . . . ?
C1 N1 C7 C6 39.8(10) . . . . ?
S1 N1 C7 C6 -96.8(8) . . . . ?
C1 N1 C7 C8 -140.4(7) . . . . ?
S1 N1 C7 C8 83.0(7) . . . . ?
C6 C7 C8 C9 -0.3(12) . . . . ?
N1 C7 C8 C9 179.9(7) . . . . ?
C7 C8 C9 C10 0.3(12) . . . . ?
C8 C9 C10 C11 -2.6(13) . . . . ?
C9 C10 C11 C6 5.0(12) . . . . ?
C7 C6 C11 C10 -4.8(11) . . . . ?
C5 C6 C11 C10 179.6(8) . . . . ?
N2 C3 C12 C17 -36.3(12) . . . . ?
C2 C3 C12 C17 145.4(9) . . . . ?
N2 C3 C12 C13 142.8(8) . . . . ?
C2 C3 C12 C13 -35.4(12) . . . . ?
C17 C12 C13 C14 0.5(11) . . . . ?
C3 C12 C13 C14 -178.7(7) . . . . ?
C12 C13 C14 C15 -0.3(12) . . . . ?
C13 C14 C15 C16 -1.3(12) . . . . ?
C13 C14 C15 Br1 178.5(6) . . . . ?
C14 C15 C16 C17 2.6(12) . . . . ?
Br1 C15 C16 C17 -177.1(6) . . . . ?
C13 C12 C17 C16 0.8(11) . . . . ?
C3 C12 C17 C16 180.0(7) . . . . ?
C15 C16 C17 C12 -2.5(12) . . . . ?
O4 S1 C18 C19 31.9(7) . . . . ?
O3 S1 C18 C19 164.8(6) . . . . ?
N1 S1 C18 C19 -80.3(7) . . . . ?
O4 S1 C18 C23 -155.4(6) . . . . ?
O3 S1 C18 C23 -22.5(7) . . . . ?
N1 S1 C18 C23 92.4(7) . . . . ?
C23 C18 C19 C20 1.6(12) . . . . ?
S1 C18 C19 C20 173.8(6) . . . . ?
C18 C19 C20 C21 -5.6(12) . . . . ?
C19 C20 C21 C22 7.7(14) . . . . ?
C19 C20 C21 C24 -176.1(7) . . . . ?
C20 C21 C22 C23 -5.7(15) . . . . ?
C24 C21 C22 C23 178.2(9) . . . . ?
C21 C22 C23 C18 1.4(14) . . . . ?
C19 C18 C23 C22 0.5(13) . . . . ?
S1 C18 C23 C22 -171.8(7) . . . . ?
