#------------------------------------------------------------------------------
#$Date: 2022-11-11 05:03:07 +0200 (Fri, 11 Nov 2022) $
#$Revision: 279229 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/42/2244215.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_2244215
loop_
_publ_author_name
'Madhan, S.'
'NizamMohideen, M.'
'Pavunkumar, Vinayagam'
'Arasambattu MohanaKrishnan, K.'
_publ_section_title
;
 Crystal structures of two new carbazole derivatives: ethyl
 9-(benzenesulfonyl)-2-(4-fluoro-2-nitrophenyl)-6-methoxy-9H-carbazole-3-carboxylate
 and 12-(benzenesulfonyl)-12H-quinolino[4,3-b]carbazole
;
_journal_coeditor_code           PK2671
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2056989022010684
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac          'C25 H16 N2 O2 S'
_chemical_formula_moiety         'C25 H16 N2 O2 S'
_chemical_formula_sum            'C25 H16 N2 O2 S'
_chemical_formula_weight         408.46
_chemical_name_systematic
;
12-(Benzenesulfonyl)-12H-quinolino[4,3-b]carbazole
;
_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
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 104.846(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.1420(10)
_cell_length_b                   12.0970(10)
_cell_length_c                   16.2218(15)
_cell_measurement_reflns_used    9986
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.51
_cell_measurement_theta_min      2.73
_cell_volume                     1923.8(3)
_computing_cell_refinement
;
APEX3/SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT/XPREP (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
;
SHELXT2018/2 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
'Bruker D8 Venture diffractometer with Photon II detector'
_diffrn_measurement_method       'ω and φ scan'
_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  0.0511
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            60289
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.994
_diffrn_reflns_theta_min         3.338
_exptl_absorpt_coefficient_mu    0.194
_exptl_absorpt_correction_T_max  0.9572
_exptl_absorpt_correction_T_min  0.8674
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_description       Solid
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.324
_refine_diff_density_min         -0.442
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4185
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0537
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0465P)²+2.5552P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1413
_refine_ls_wR_factor_ref         0.1612
_reflns_number_gt                3488
_reflns_number_total             4185
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            pk2671sup1.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2244215
_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   0.926
_shelx_estimated_absorpt_t_max   0.953
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_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 0.8659(3) 0.1951(2) 0.62473(17) 0.0405(6) Uani d 1 . .
C C2 0.8576(3) 0.1281(3) 0.69302(19) 0.0518(7) Uani d 1 . .
H H2 0.796204 0.142990 0.725444 0.062 Uiso calc 1 . .
C C3 0.9447(3) 0.0387(3) 0.7104(2) 0.0592(8) Uani d 1 . .
H H3 0.941923 -0.007334 0.755800 0.071 Uiso calc 1 . .
C C4 1.0364(3) 0.0151(3) 0.6623(2) 0.0576(8) Uani d 1 . .
H H4 1.094393 -0.045445 0.676287 0.069 Uiso calc 1 . .
C C5 1.0418(3) 0.0807(2) 0.5943(2) 0.0515(7) Uani d 1 . .
H H5 1.102062 0.064446 0.561328 0.062 Uiso calc 1 . .
C C6 0.9560(3) 0.1717(2) 0.57542(16) 0.0391(5) Uani d 1 . .
C C7 0.9415(2) 0.2576(2) 0.51200(16) 0.0368(5) Uani d 1 . .
C C8 1.0084(3) 0.2769(2) 0.44958(17) 0.0427(6) Uani d 1 . .
H H8 1.075496 0.228451 0.441961 0.051 Uiso calc 1 . .
C C9 0.9744(3) 0.3705(2) 0.39769(16) 0.0392(6) Uani d 1 . .
C C10 0.8736(2) 0.4456(2) 0.40903(15) 0.0340(5) Uani d 1 . .
C C11 0.8069(3) 0.4262(2) 0.47373(15) 0.0363(5) Uani d 1 . .
H H11 0.741028 0.474851 0.482689 0.044 Uiso calc 1 . .
C C12 0.8418(2) 0.3330(2) 0.52353(15) 0.0340(5) Uani d 1 . .
C C13 0.8459(2) 0.5400(2) 0.35213(15) 0.0372(5) Uani d 1 . .
C C14 0.7505(3) 0.6228(2) 0.35608(18) 0.0457(6) Uani d 1 . .
H H14 0.701230 0.617974 0.397050 0.055 Uiso calc 1 . .
C C15 0.7285(3) 0.7109(3) 0.3006(2) 0.0543(7) Uani d 1 . .
H H15 0.664791 0.764658 0.304288 0.065 Uiso calc 1 . .
C C16 0.8013(3) 0.7197(3) 0.2390(2) 0.0562(8) Uani d 1 . .
H H16 0.786655 0.779570 0.201767 0.067 Uiso calc 1 . .
C C17 0.8941(3) 0.6405(3) 0.2332(2) 0.0533(7) Uani d 1 . .
H H17 0.941880 0.646462 0.191462 0.064 Uiso calc 1 . .
C C18 0.9187(3) 0.5501(2) 0.28923(17) 0.0432(6) Uani d 1 . .
C C19 1.0408(3) 0.3910(3) 0.33103(19) 0.0523(7) Uani d 1 . .
H H19 1.107016 0.340809 0.324773 0.063 Uiso calc 1 . .
C C20 0.5258(3) 0.2476(3) 0.54943(17) 0.0464(6) Uani d 1 . .
C C21 0.4892(3) 0.1494(3) 0.5817(2) 0.0557(8) Uani d 1 . .
H H21 0.529794 0.128664 0.637693 0.067 Uiso calc 1 . .
C C22 0.3916(4) 0.0826(3) 0.5298(3) 0.0770(11) Uani d 1 . .
H H22 0.364572 0.017708 0.551609 0.092 Uiso calc 1 . .
C C23 0.3347(4) 0.1110(5) 0.4470(3) 0.0920(16) Uani d 1 . .
H H23 0.270298 0.064956 0.412217 0.110 Uiso calc 1 . .
C C24 0.3727(4) 0.2082(5) 0.4147(3) 0.0880(15) Uani d 1 . .
H H24 0.333913 0.226625 0.358053 0.106 Uiso calc 1 . .
C C25 0.4677(3) 0.2788(4) 0.4653(2) 0.0656(9) Uani d 1 . .
H H25 0.491861 0.344837 0.443700 0.079 Uiso calc 1 . .
N N1 0.7952(2) 0.29582(18) 0.59462(14) 0.0400(5) Uani d 1 . .
N N2 1.0159(3) 0.4741(2) 0.27880(17) 0.0562(7) Uani d 1 . .
O O1 0.6239(2) 0.44428(18) 0.58737(15) 0.0610(6) Uani d 1 . .
O O2 0.6604(2) 0.30363(18) 0.70130(12) 0.0553(5) Uani d 1 . .
S S1 0.64894(7) 0.33247(6) 0.61490(4) 0.0440(2) 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'
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(3) ?
C6 C1 N1 . . 108.8(2) ?
C2 C1 N1 . . 129.7(3) ?
C3 C2 C1 . . 116.9(3) ?
C3 C2 H2 . . 121.6 ?
C1 C2 H2 . . 121.6 ?
C2 C3 C4 . . 122.2(3) ?
C2 C3 H3 . . 118.9 ?
C4 C3 H3 . . 118.9 ?
C5 C4 C3 . . 120.2(3) ?
C5 C4 H4 . . 119.9 ?
C3 C4 H4 . . 119.9 ?
C4 C5 C6 . . 118.9(3) ?
C4 C5 H5 . . 120.5 ?
C6 C5 H5 . . 120.5 ?
C5 C6 C1 . . 120.2(3) ?
C5 C6 C7 . . 132.2(3) ?
C1 C6 C7 . . 107.5(2) ?
C8 C7 C12 . . 119.6(2) ?
C8 C7 C6 . . 131.9(2) ?
C12 C7 C6 . . 108.5(2) ?
C7 C8 C9 . . 119.2(2) ?
C7 C8 H8 . . 120.4 ?
C9 C8 H8 . . 120.4 ?
C8 C9 C10 . . 121.1(2) ?
C8 C9 C19 . . 120.2(2) ?
C10 C9 C19 . . 118.8(2) ?
C11 C10 C9 . . 119.4(2) ?
C11 C10 C13 . . 123.7(2) ?
C9 C10 C13 . . 116.9(2) ?
C12 C11 C10 . . 118.3(2) ?
C12 C11 H11 . . 120.9 ?
C10 C11 H11 . . 120.9 ?
C11 C12 C7 . . 122.4(2) ?
C11 C12 N1 . . 130.0(2) ?
C7 C12 N1 . . 107.5(2) ?
C14 C13 C18 . . 117.8(2) ?
C14 C13 C10 . . 123.8(2) ?
C18 C13 C10 . . 118.5(2) ?
C15 C14 C13 . . 121.3(3) ?
C15 C14 H14 . . 119.3 ?
C13 C14 H14 . . 119.3 ?
C14 C15 C16 . . 120.2(3) ?
C14 C15 H15 . . 119.9 ?
C16 C15 H15 . . 119.9 ?
C17 C16 C15 . . 119.9(3) ?
C17 C16 H16 . . 120.0 ?
C15 C16 H16 . . 120.0 ?
C16 C17 C18 . . 120.9(3) ?
C16 C17 H17 . . 119.5 ?
C18 C17 H17 . . 119.5 ?
N2 C18 C17 . . 116.7(3) ?
N2 C18 C13 . . 123.4(2) ?
C17 C18 C13 . . 119.9(3) ?
N2 C19 C9 . . 125.2(3) ?
N2 C19 H19 . . 117.4 ?
C9 C19 H19 . . 117.4 ?
C21 C20 C25 . . 121.0(3) ?
C21 C20 S1 . . 119.5(2) ?
C25 C20 S1 . . 119.5(3) ?
C22 C21 C20 . . 119.3(4) ?
C22 C21 H21 . . 120.4 ?
C20 C21 H21 . . 120.4 ?
C23 C22 C21 . . 120.6(4) ?
C23 C22 H22 . . 119.7 ?
C21 C22 H22 . . 119.7 ?
C22 C23 C24 . . 119.9(4) ?
C22 C23 H23 . . 120.0 ?
C24 C23 H23 . . 120.0 ?
C23 C24 C25 . . 121.3(4) ?
C23 C24 H24 . . 119.4 ?
C25 C24 H24 . . 119.4 ?
C24 C25 C20 . . 117.9(4) ?
C24 C25 H25 . . 121.1 ?
C20 C25 H25 . . 121.1 ?
C12 N1 C1 . . 107.6(2) ?
C12 N1 S1 . . 125.03(17) ?
C1 N1 S1 . . 123.60(18) ?
C19 N2 C18 . . 117.3(2) ?
O2 S1 O1 . . 120.34(13) ?
O2 S1 N1 . . 106.19(12) ?
O1 S1 N1 . . 106.70(12) ?
O2 S1 C20 . . 108.65(14) ?
O1 S1 C20 . . 108.92(15) ?
N1 S1 C20 . . 104.97(12) ?
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 . 1.389(4) ?
C1 C2 . 1.392(4) ?
C1 N1 . 1.435(3) ?
C2 C3 . 1.379(4) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.387(5) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.372(4) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.388(4) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.444(4) ?
C7 C8 . 1.376(4) ?
C7 C12 . 1.409(3) ?
C8 C9 . 1.400(4) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.415(3) ?
C9 C19 . 1.435(4) ?
C10 C11 . 1.407(3) ?
C10 C13 . 1.450(3) ?
C11 C12 . 1.379(3) ?
C11 H11 . 0.9300 ?
C12 N1 . 1.426(3) ?
C13 C14 . 1.405(4) ?
C13 C18 . 1.409(4) ?
C14 C15 . 1.375(4) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.390(5) ?
C15 H15 . 0.9300 ?
C16 C17 . 1.364(5) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.403(4) ?
C17 H17 . 0.9300 ?
C18 N2 . 1.390(4) ?
C19 N2 . 1.297(4) ?
C19 H19 . 0.9300 ?
C20 C21 . 1.387(4) ?
C20 C25 . 1.393(4) ?
C20 S1 . 1.750(3) ?
C21 C22 . 1.384(5) ?
C21 H21 . 0.9300 ?
C22 C23 . 1.364(6) ?
C22 H22 . 0.9300 ?
C23 C24 . 1.381(7) ?
C23 H23 . 0.9300 ?
C24 C25 . 1.388(6) ?
C24 H24 . 0.9300 ?
C25 H25 . 0.9300 ?
N1 S1 . 1.660(2) ?
O1 S1 . 1.427(2) ?
O2 S1 . 1.420(2) ?
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 2.36 2.944(4) 120.9 yes
C11 H11 O1 . 0.93 2.34 2.940(3) 122.2 yes
C21 H21 N2 4_566 0.93 2.64 3.476(4) 149.8 yes
C4 H4 Cg1 4_555 0.93 2.80 3.605(4) 145 yes
C16 H16 Cg3 2_655 0.93 2.99 3.747(3) 139 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 . . . . 1.1(4) ?
N1 C1 C2 C3 . . . . -176.1(3) ?
C1 C2 C3 C4 . . . . -0.3(5) ?
C2 C3 C4 C5 . . . . -0.8(5) ?
C3 C4 C5 C6 . . . . 1.1(5) ?
C4 C5 C6 C1 . . . . -0.3(4) ?
C4 C5 C6 C7 . . . . 176.9(3) ?
C2 C1 C6 C5 . . . . -0.9(4) ?
N1 C1 C6 C5 . . . . 176.9(2) ?
C2 C1 C6 C7 . . . . -178.7(3) ?
N1 C1 C6 C7 . . . . -0.9(3) ?
C5 C6 C7 C8 . . . . 0.0(5) ?
C1 C6 C7 C8 . . . . 177.4(3) ?
C5 C6 C7 C12 . . . . -177.5(3) ?
C1 C6 C7 C12 . . . . 0.0(3) ?
C12 C7 C8 C9 . . . . -1.1(4) ?
C6 C7 C8 C9 . . . . -178.3(3) ?
C7 C8 C9 C10 . . . . 0.6(4) ?
C7 C8 C9 C19 . . . . -178.7(3) ?
C8 C9 C10 C11 . . . . 0.2(4) ?
C19 C9 C10 C11 . . . . 179.6(2) ?
C8 C9 C10 C13 . . . . 179.9(2) ?
C19 C9 C10 C13 . . . . -0.8(4) ?
C9 C10 C11 C12 . . . . -0.7(4) ?
C13 C10 C11 C12 . . . . 179.7(2) ?
C10 C11 C12 C7 . . . . 0.2(4) ?
C10 C11 C12 N1 . . . . 177.2(2) ?
C8 C7 C12 C11 . . . . 0.6(4) ?
C6 C7 C12 C11 . . . . 178.5(2) ?
C8 C7 C12 N1 . . . . -176.9(2) ?
C6 C7 C12 N1 . . . . 0.9(3) ?
C11 C10 C13 C14 . . . . 0.7(4) ?
C9 C10 C13 C14 . . . . -179.0(2) ?
C11 C10 C13 C18 . . . . -179.5(2) ?
C9 C10 C13 C18 . . . . 0.9(3) ?
C18 C13 C14 C15 . . . . 0.0(4) ?
C10 C13 C14 C15 . . . . 179.8(3) ?
C13 C14 C15 C16 . . . . -0.1(5) ?
C14 C15 C16 C17 . . . . 0.4(5) ?
C15 C16 C17 C18 . . . . -0.6(5) ?
C16 C17 C18 N2 . . . . -179.5(3) ?
C16 C17 C18 C13 . . . . 0.5(4) ?
C14 C13 C18 N2 . . . . 179.8(3) ?
C10 C13 C18 N2 . . . . 0.0(4) ?
C14 C13 C18 C17 . . . . -0.2(4) ?
C10 C13 C18 C17 . . . . 180.0(2) ?
C8 C9 C19 N2 . . . . 179.1(3) ?
C10 C9 C19 N2 . . . . -0.2(5) ?
C25 C20 C21 C22 . . . . -1.2(4) ?
S1 C20 C21 C22 . . . . 179.9(2) ?
C20 C21 C22 C23 . . . . 2.0(5) ?
C21 C22 C23 C24 . . . . -1.1(6) ?
C22 C23 C24 C25 . . . . -0.5(6) ?
C23 C24 C25 C20 . . . . 1.2(5) ?
C21 C20 C25 C24 . . . . -0.4(4) ?
S1 C20 C25 C24 . . . . 178.5(2) ?
C11 C12 N1 C1 . . . . -178.7(2) ?
C7 C12 N1 C1 . . . . -1.4(3) ?
C11 C12 N1 S1 . . . . 22.5(4) ?
C7 C12 N1 S1 . . . . -160.13(18) ?
C6 C1 N1 C12 . . . . 1.4(3) ?
C2 C1 N1 C12 . . . . 179.0(3) ?
C6 C1 N1 S1 . . . . 160.52(19) ?
C2 C1 N1 S1 . . . . -21.9(4) ?
C9 C19 N2 C18 . . . . 1.1(5) ?
C17 C18 N2 C19 . . . . 179.1(3) ?
C13 C18 N2 C19 . . . . -0.9(4) ?
C12 N1 S1 O2 . . . . -163.8(2) ?
C1 N1 S1 O2 . . . . 40.7(2) ?
C12 N1 S1 O1 . . . . -34.3(3) ?
C1 N1 S1 O1 . . . . 170.2(2) ?
C12 N1 S1 C20 . . . . 81.2(2) ?
C1 N1 S1 C20 . . . . -74.3(2) ?
C21 C20 S1 O2 . . . . -19.3(3) ?
C25 C20 S1 O2 . . . . 161.8(2) ?
C21 C20 S1 O1 . . . . -152.1(2) ?
C25 C20 S1 O1 . . . . 29.0(3) ?
C21 C20 S1 N1 . . . . 94.0(2) ?
C25 C20 S1 N1 . . . . -84.9(2) ?

_cod_database_fobs_code 2244215
