#------------------------------------------------------------------------------
#$Date: 2024-06-01 05:14:25 +0300 (Sat, 01 Jun 2024) $
#$Revision: 292158 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/31/2023147.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2023147
loop_
_publ_author_name
'Madhan, S.'
'NizamMohideen, M.'
'Harikrishnan, K.'
'MohanaKrishnan, Arasambattu K.'
_publ_section_title
;
 The crystal structures and Hirshfeld surface analysis of three new
 bromo-substituted 3-methyl-1-(phenylsulfonyl)-1H-indole derivatives
;
_journal_coeditor_code           NU2005
_journal_issue                   6
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              682
_journal_page_last               690
_journal_paper_doi               10.1107/S2056989024004985
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          'C24 H20 Br N O3 S'
_chemical_formula_moiety         'C24 H20 Br N O3 S'
_chemical_formula_sum            'C24 H20 Br N O3 S'
_chemical_formula_weight         482.38
_chemical_name_systematic
2-[(E)-2-(2-Bromo-5-methoxyphenyl)ethenyl]-3-methyl-1-(phenylsulfonyl)-1H-indole
_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_creation_method           SHELXL-2019/3
_cell_angle_alpha                90
_cell_angle_beta                 95.445(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.4252(9)
_cell_length_b                   28.669(3)
_cell_length_c                   8.9462(11)
_cell_measurement_reflns_used    52480
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.996
_cell_measurement_theta_min      1.403
_cell_volume                     2151.1(4)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX2 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and Mercury (Macrae et al.,
2020)
;
_computing_publication_material
;
WinGX (Farrugia, 2012), publCIF (Westrip, 2010) and PLATON
(Spek, 2020)
;
_computing_structure_refinement
;
SHELXL2018/3 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2018/3 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Venture Diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0772
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            52479
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.273
_diffrn_reflns_theta_min         3.253
_diffrn_source                   'micro focus sealed tube'
_exptl_absorpt_coefficient_mu    2.034
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.555
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al.,  2015)
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_description       Solid
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.245
_exptl_crystal_size_mid          0.196
_exptl_crystal_size_min          0.125
_refine_diff_density_max         0.390
_refine_diff_density_min         -0.678
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         5296
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0391
_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)+(0.0367P)²+1.0393P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0880
_refine_ls_wR_factor_ref         0.0985
_reflns_number_gt                3905
_reflns_number_total             5296
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            nu2005.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2023147
_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_min   0.636
_shelx_estimated_absorpt_t_max   0.785
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.6561(3) 0.48550(8) 0.3470(2) 0.0469(5) Uani d 1 . .
C C2 0.6281(3) 0.50829(10) 0.2093(3) 0.0614(6) Uani d 1 . .
H H2 0.568729 0.494387 0.128332 0.074 Uiso calc 1 . .
C C3 0.6923(4) 0.55236(11) 0.1981(3) 0.0717(8) Uani d 1 . .
H H3 0.676266 0.568262 0.107279 0.086 Uiso calc 1 . .
C C4 0.7791(4) 0.57337(10) 0.3175(4) 0.0742(8) Uani d 1 . .
H H4 0.820363 0.603085 0.305664 0.089 Uiso calc 1 . .
C C5 0.8062(3) 0.55132(9) 0.4542(3) 0.0643(7) Uani d 1 . .
H H5 0.863821 0.565906 0.534811 0.077 Uiso calc 1 . .
C C6 0.7446(3) 0.50632(8) 0.4686(2) 0.0473(5) Uani d 1 . .
C C7 0.7513(3) 0.47458(8) 0.5935(2) 0.0461(5) Uani d 1 . .
C C8 0.6716(2) 0.43516(7) 0.5475(2) 0.0421(4) Uani d 1 . .
C C9 0.7837(3) 0.38292(8) 0.2424(3) 0.0489(5) Uani d 1 . .
C C10 0.8684(3) 0.35109(10) 0.3337(3) 0.0673(7) Uani d 1 . .
H H10 0.820424 0.335580 0.408902 0.081 Uiso calc 1 . .
C C11 1.0261(4) 0.34260(13) 0.3116(4) 0.0860(10) Uani d 1 . .
H H11 1.084868 0.321232 0.372357 0.103 Uiso calc 1 . .
C C12 1.0964(4) 0.36561(13) 0.2001(5) 0.0861(10) Uani d 1 . .
H H12 1.202336 0.359691 0.185423 0.103 Uiso calc 1 . .
C C13 1.0103(4) 0.39724(12) 0.1108(4) 0.0805(9) Uani d 1 . .
H H13 1.058787 0.412993 0.036429 0.097 Uiso calc 1 . .
C C14 0.8539(4) 0.40589(10) 0.1299(3) 0.0643(7) Uani d 1 . .
H H14 0.795426 0.426986 0.067855 0.077 Uiso calc 1 . .
C C15 0.6383(3) 0.39387(8) 0.6346(2) 0.0444(5) Uani d 1 . .
H H15 0.536056 0.381323 0.623013 0.053 Uiso calc 1 . .
C C16 0.7478(3) 0.37332(7) 0.7300(2) 0.0438(5) Uani d 1 . .
H H16 0.851979 0.384173 0.732095 0.053 Uiso calc 1 . .
C C17 0.7170(2) 0.33490(7) 0.8319(2) 0.0400(4) Uani d 1 . .
C C18 0.5683(3) 0.32918(7) 0.8844(2) 0.0438(5) Uani d 1 . .
H H18 0.486448 0.349562 0.851587 0.053 Uiso calc 1 . .
C C19 0.5381(3) 0.29388(8) 0.9845(3) 0.0490(5) Uani d 1 . .
C C20 0.6587(3) 0.26380(9) 1.0366(3) 0.0599(6) Uani d 1 . .
H H20 0.639903 0.240384 1.104648 0.072 Uiso calc 1 . .
C C21 0.8074(3) 0.26891(8) 0.9866(3) 0.0580(6) Uani d 1 . .
H H21 0.889518 0.248965 1.022176 0.070 Uiso calc 1 . .
C C22 0.8361(3) 0.30307(7) 0.8848(3) 0.0455(5) Uani d 1 . .
C C23 0.8223(4) 0.48672(10) 0.7485(3) 0.0681(7) Uani d 1 . .
H H23A 0.791508 0.463736 0.818252 0.102 Uiso calc 1 . .
H H23B 0.784469 0.516817 0.776049 0.102 Uiso calc 1 . .
H H23C 0.936409 0.487396 0.750554 0.102 Uiso calc 1 . .
C C24 0.3489(4) 0.25800(13) 1.1295(4) 0.0971(12) Uani d 1 . .
H H24A 0.238662 0.260695 1.147390 0.146 Uiso calc 1 . .
H H24B 0.368142 0.227541 1.090527 0.146 Uiso calc 1 . .
H H24C 0.414581 0.262561 1.222022 0.146 Uiso calc 1 . .
N N1 0.6044(2) 0.44108(6) 0.39484(19) 0.0449(4) Uani d 1 . .
O O1 0.5205(2) 0.35818(6) 0.3525(2) 0.0635(5) Uani d 1 . .
O O2 0.5020(2) 0.41358(7) 0.1409(2) 0.0722(5) Uani d 1 . .
O O3 0.3861(2) 0.29237(7) 1.0239(2) 0.0704(5) Uani d 1 . .
S S1 0.58589(7) 0.39595(2) 0.27518(6) 0.05060(15) Uani d 1 . .
Br Br1 1.04254(3) 0.30608(2) 0.81730(3) 0.06603(11) Uani d 1 . .
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C6 C1 C2 . . 121.5(2) ?
C6 C1 N1 . . 107.75(18) ?
C2 C1 N1 . . 130.7(2) ?
C3 C2 C1 . . 117.2(3) ?
C3 C2 H2 . . 121.4 ?
C1 C2 H2 . . 121.4 ?
C4 C3 C2 . . 121.8(2) ?
C4 C3 H3 . . 119.1 ?
C2 C3 H3 . . 119.1 ?
C3 C4 C5 . . 121.4(3) ?
C3 C4 H4 . . 119.3 ?
C5 C4 H4 . . 119.3 ?
C4 C5 C6 . . 118.3(3) ?
C4 C5 H5 . . 120.9 ?
C6 C5 H5 . . 120.9 ?
C1 C6 C5 . . 119.8(2) ?
C1 C6 C7 . . 108.3(2) ?
C5 C6 C7 . . 131.8(2) ?
C8 C7 C6 . . 108.00(19) ?
C8 C7 C23 . . 128.0(2) ?
C6 C7 C23 . . 123.7(2) ?
C7 C8 N1 . . 109.18(18) ?
C7 C8 C15 . . 128.9(2) ?
N1 C8 C15 . . 121.62(19) ?
C10 C9 C14 . . 120.9(2) ?
C10 C9 S1 . . 119.18(19) ?
C14 C9 S1 . . 119.9(2) ?
C9 C10 C11 . . 118.8(3) ?
C9 C10 H10 . . 120.6 ?
C11 C10 H10 . . 120.6 ?
C12 C11 C10 . . 120.3(3) ?
C12 C11 H11 . . 119.8 ?
C10 C11 H11 . . 119.8 ?
C13 C12 C11 . . 120.0(3) ?
C13 C12 H12 . . 120.0 ?
C11 C12 H12 . . 120.0 ?
C14 C13 C12 . . 120.7(3) ?
C14 C13 H13 . . 119.7 ?
C12 C13 H13 . . 119.7 ?
C13 C14 C9 . . 119.3(3) ?
C13 C14 H14 . . 120.4 ?
C9 C14 H14 . . 120.4 ?
C16 C15 C8 . . 122.9(2) ?
C16 C15 H15 . . 118.5 ?
C8 C15 H15 . . 118.5 ?
C15 C16 C17 . . 125.2(2) ?
C15 C16 H16 . . 117.4 ?
C17 C16 H16 . . 117.4 ?
C18 C17 C22 . . 116.61(19) ?
C18 C17 C16 . . 121.10(18) ?
C22 C17 C16 . . 122.26(19) ?
C17 C18 C19 . . 122.0(2) ?
C17 C18 H18 . . 119.0 ?
C19 C18 H18 . . 119.0 ?
O3 C19 C20 . . 125.0(2) ?
O3 C19 C18 . . 115.1(2) ?
C20 C19 C18 . . 119.9(2) ?
C21 C20 C19 . . 119.2(2) ?
C21 C20 H20 . . 120.4 ?
C19 C20 H20 . . 120.4 ?
C22 C21 C20 . . 120.9(2) ?
C22 C21 H21 . . 119.5 ?
C20 C21 H21 . . 119.5 ?
C21 C22 C17 . . 121.4(2) ?
C21 C22 Br1 . . 117.89(17) ?
C17 C22 Br1 . . 120.70(17) ?
C7 C23 H23A . . 109.5 ?
C7 C23 H23B . . 109.5 ?
H23A C23 H23B . . 109.5 ?
C7 C23 H23C . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
O3 C24 H24A . . 109.5 ?
O3 C24 H24B . . 109.5 ?
H24A C24 H24B . . 109.5 ?
O3 C24 H24C . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
C1 N1 C8 . . 106.63(17) ?
C1 N1 S1 . . 120.69(15) ?
C8 N1 S1 . . 121.31(15) ?
C19 O3 C24 . . 117.8(2) ?
O1 S1 O2 . . 119.67(12) ?
O1 S1 N1 . . 107.06(10) ?
O2 S1 N1 . . 105.82(11) ?
O1 S1 C9 . . 109.61(12) ?
O2 S1 C9 . . 109.65(12) ?
N1 S1 C9 . . 103.78(10) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C6 . 1.393(3) ?
C1 C2 . 1.395(3) ?
C1 N1 . 1.425(3) ?
C2 C3 . 1.382(4) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.375(4) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.376(4) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.401(3) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.438(3) ?
C7 C8 . 1.358(3) ?
C7 C23 . 1.498(3) ?
C8 N1 . 1.438(3) ?
C8 C15 . 1.459(3) ?
C9 C10 . 1.378(4) ?
C9 C14 . 1.382(3) ?
C9 S1 . 1.759(2) ?
C10 C11 . 1.383(4) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.376(5) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.370(5) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.368(4) ?
C13 H13 . 0.9300 ?
C14 H14 . 0.9300 ?
C15 C16 . 1.333(3) ?
C15 H15 . 0.9300 ?
C16 C17 . 1.469(3) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.389(3) ?
C17 C22 . 1.405(3) ?
C18 C19 . 1.391(3) ?
C18 H18 . 0.9300 ?
C19 O3 . 1.360(3) ?
C19 C20 . 1.380(3) ?
C20 C21 . 1.377(4) ?
C20 H20 . 0.9300 ?
C21 C22 . 1.374(3) ?
C21 H21 . 0.9300 ?
C22 Br1 . 1.896(2) ?
C23 H23A . 0.9600 ?
C23 H23B . 0.9600 ?
C23 H23C . 0.9600 ?
C24 O3 . 1.421(3) ?
C24 H24A . 0.9600 ?
C24 H24B . 0.9600 ?
C24 H24C . 0.9600 ?
N1 S1 . 1.6770(19) ?
O1 S1 . 1.4237(19) ?
O2 S1 . 1.4269(18) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C2 H2 O2 . 0.93 2.39 2.958(4) 119 yes
C3 H3 O2 3_665 0.93 2.61 3.448(3) 150 yes
C24 H24A Br1 4_466 0.96 3.03 3.699(3) 128 yes
C5 H5 <i>Cg</i>(C9--C14) 3_766 0.93 3.12 4.047(3) 173 yes
C20 H20 <i>Cg</i>(C17--C22) 4_566 0.93 3.15 3.978(2) 149 yes
C23 H23C <i>Cg</i>(C1--C6) 3_766 0.96 3.11 4.036(4) 162 yes
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C6 C1 C2 C3 . . . . 0.2(4) ?
N1 C1 C2 C3 . . . . 178.4(2) ?
C1 C2 C3 C4 . . . . -0.6(4) ?
C2 C3 C4 C5 . . . . 0.0(4) ?
C3 C4 C5 C6 . . . . 0.8(4) ?
C2 C1 C6 C5 . . . . 0.6(3) ?
N1 C1 C6 C5 . . . . -177.9(2) ?
C2 C1 C6 C7 . . . . 179.6(2) ?
N1 C1 C6 C7 . . . . 1.0(2) ?
C4 C5 C6 C1 . . . . -1.1(4) ?
C4 C5 C6 C7 . . . . -179.8(2) ?
C1 C6 C7 C8 . . . . 1.2(3) ?
C5 C6 C7 C8 . . . . 180.0(3) ?
C1 C6 C7 C23 . . . . -173.6(2) ?
C5 C6 C7 C23 . . . . 5.2(4) ?
C6 C7 C8 N1 . . . . -2.9(2) ?
C23 C7 C8 N1 . . . . 171.6(2) ?
C6 C7 C8 C15 . . . . -176.6(2) ?
C23 C7 C8 C15 . . . . -2.1(4) ?
C14 C9 C10 C11 . . . . 0.4(4) ?
S1 C9 C10 C11 . . . . -177.1(2) ?
C9 C10 C11 C12 . . . . -0.1(5) ?
C10 C11 C12 C13 . . . . 0.3(5) ?
C11 C12 C13 C14 . . . . -0.8(5) ?
C12 C13 C14 C9 . . . . 1.1(4) ?
C10 C9 C14 C13 . . . . -0.9(4) ?
S1 C9 C14 C13 . . . . 176.6(2) ?
C7 C8 C15 C16 . . . . -45.2(3) ?
N1 C8 C15 C16 . . . . 141.7(2) ?
C8 C15 C16 C17 . . . . 173.14(19) ?
C15 C16 C17 C18 . . . . -27.4(3) ?
C15 C16 C17 C22 . . . . 154.5(2) ?
C22 C17 C18 C19 . . . . 0.2(3) ?
C16 C17 C18 C19 . . . . -178.1(2) ?
C17 C18 C19 O3 . . . . -179.1(2) ?
C17 C18 C19 C20 . . . . 1.2(4) ?
O3 C19 C20 C21 . . . . 179.4(2) ?
C18 C19 C20 C21 . . . . -0.9(4) ?
C19 C20 C21 C22 . . . . -0.7(4) ?
C20 C21 C22 C17 . . . . 2.1(4) ?
C20 C21 C22 Br1 . . . . -177.9(2) ?
C18 C17 C22 C21 . . . . -1.8(3) ?
C16 C17 C22 C21 . . . . 176.4(2) ?
C18 C17 C22 Br1 . . . . 178.23(15) ?
C16 C17 C22 Br1 . . . . -3.6(3) ?
C6 C1 N1 C8 . . . . -2.7(2) ?
C2 C1 N1 C8 . . . . 178.9(2) ?
C6 C1 N1 S1 . . . . -146.59(16) ?
C2 C1 N1 S1 . . . . 35.0(3) ?
C7 C8 N1 C1 . . . . 3.5(2) ?
C15 C8 N1 C1 . . . . 177.77(19) ?
C7 C8 N1 S1 . . . . 147.12(16) ?
C15 C8 N1 S1 . . . . -38.6(3) ?
C20 C19 O3 C24 . . . . 1.6(4) ?
C18 C19 O3 C24 . . . . -178.1(3) ?
C1 N1 S1 O1 . . . . -175.43(16) ?
C8 N1 S1 O1 . . . . 45.94(19) ?
C1 N1 S1 O2 . . . . -46.74(19) ?
C8 N1 S1 O2 . . . . 174.62(17) ?
C1 N1 S1 C9 . . . . 68.69(18) ?
C8 N1 S1 C9 . . . . -69.95(18) ?
C10 C9 S1 O1 . . . . -23.7(2) ?
C14 C9 S1 O1 . . . . 158.74(19) ?
C10 C9 S1 O2 . . . . -157.0(2) ?
C14 C9 S1 O2 . . . . 25.5(2) ?
C10 C9 S1 N1 . . . . 90.3(2) ?
C14 C9 S1 N1 . . . . -87.2(2) ?
