#------------------------------------------------------------------------------
#$Date: 2025-07-05 13:10:14 +0300 (Sat, 05 Jul 2025) $
#$Revision: 300370 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/91/1569178.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_1569178
loop_
_publ_author_name
'Dassonneville, Benjamin'
'Schollmeyer, Dieter'
'Detert, Heiner'
_publ_section_title
;
 5-[(4-Methylphenyl)sulfonyl]-1-phenylthiopyrano[4,3-b]indole-3(5H)-thione
 dichloromethane monosolvate
;
_journal_coeditor_code           BT4137
_journal_issue                   5
_journal_name_full               IUCrData
_journal_page_first              x230354
_journal_paper_doi               10.1107/S2414314623003541
_journal_volume                  8
_journal_year                    2023
_chemical_formula_iupac          'C24 H17 N O2 S3, C H2 Cl2'
_chemical_formula_moiety         'C24 H17 N O2 S3, C H2 Cl2'
_chemical_formula_sum            'C25 H19 Cl2 N O2 S3'
_chemical_formula_weight         532.49
_chemical_name_common
'5-[(4-Methylphenyl)sulfonyl]-1-phenylthiopyrano[4,3-b]indole-3(5H)-thione dichloromethane monosolvate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                97.689(9)
_cell_angle_beta                 108.305(8)
_cell_angle_gamma                108.103(8)
_cell_formula_units_Z            2
_cell_length_a                   9.8368(14)
_cell_length_b                   10.2783(15)
_cell_length_c                   13.2857(18)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      70
_cell_measurement_theta_min      65
_cell_volume                     1171.6(3)
_computing_cell_refinement
;
CAD-4 Software (Enraf--Nonius, 1989)
;
_computing_data_collection
;
CAD-4 Software (Enraf--Nonius, 1989)
;
_computing_data_reduction
;
CORINC (Dräger & Gattow, 1971)
;
_computing_molecular_graphics
;
PLATON (Spek, 2020)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4706
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         69.987
_diffrn_reflns_theta_min         3.625
_diffrn_source                   'rotating anode'
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.195
_exptl_absorpt_correction_T_max  0.68
_exptl_absorpt_correction_T_min  0.24
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(CORINC; Dräger & Gattow, 1971)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_description       plate
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.487
_refine_diff_density_min         -0.423
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         4431
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0379
_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)+(0.0626P)²+0.8284P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1037
_refine_ls_wR_factor_ref         0.1065
_reflns_number_gt                4039
_reflns_number_total             4431
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            bt4137.cif
_cod_data_source_block           I
_cod_database_code               1569178
#BEGIN Tags that were not found in dictionaries:
_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   0.230
_shelx_estimated_absorpt_t_max   0.681
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
N N1 0.30399(19) 0.17913(18) 0.10488(13) 0.0247(4) Uani d 1 . .
C C2 0.3290(2) 0.2383(2) 0.01978(15) 0.0225(4) Uani d 1 . .
C C3 0.4616(2) 0.2740(2) -0.00101(16) 0.0257(4) Uani d 1 . .
H H3 0.546346 0.256542 0.044845 0.031 Uiso calc 1 . .
C C4 0.4787(2) 0.3357(2) -0.08731(16) 0.0260(4) Uani d 1 . .
S S5 0.32556(6) 0.36665(6) -0.17392(4) 0.02863(14) Uani d 1 . .
C C6 0.1753(2) 0.3113(2) -0.12982(16) 0.0233(4) Uani d 1 . .
C C7 0.1890(2) 0.2571(2) -0.04071(15) 0.0217(4) Uani d 1 . .
C C8 0.0808(2) 0.2101(2) 0.01257(16) 0.0232(4) Uani d 1 . .
C C9 -0.0709(2) 0.2027(2) -0.01054(17) 0.0274(4) Uani d 1 . .
H H9 -0.121736 0.232427 -0.071261 0.033 Uiso calc 1 . .
C C10 -0.1450(3) 0.1512(2) 0.05678(19) 0.0325(5) Uani d 1 . .
H H10 -0.248258 0.144580 0.041628 0.039 Uiso calc 1 . .
C C11 -0.0704(3) 0.1089(2) 0.1464(2) 0.0343(5) Uani d 1 . .
H H11 -0.123337 0.075406 0.192183 0.041 Uiso calc 1 . .
C C12 0.0799(3) 0.1145(2) 0.17078(18) 0.0306(5) Uani d 1 . .
H H12 0.130386 0.085282 0.231982 0.037 Uiso calc 1 . .
C C13 0.1528(2) 0.1643(2) 0.10218(16) 0.0242(4) Uani d 1 . .
S S14 0.43707(6) 0.13882(5) 0.19537(4) 0.02610(14) Uani d 1 . .
O O15 0.51358(18) 0.08036(17) 0.13778(13) 0.0340(4) Uani d 1 . .
O O16 0.35700(18) 0.05745(16) 0.25269(13) 0.0348(4) Uani d 1 . .
C C17 0.5680(2) 0.3040(2) 0.28468(16) 0.0255(4) Uani d 1 . .
C C18 0.7232(2) 0.3448(2) 0.30206(17) 0.0292(4) Uani d 1 . .
H H18 0.758342 0.286801 0.262936 0.035 Uiso calc 1 . .
C C19 0.8268(2) 0.4717(2) 0.37757(18) 0.0300(5) Uani d 1 . .
H H19 0.933551 0.500361 0.389998 0.036 Uiso calc 1 . .
C C20 0.7767(2) 0.5579(2) 0.43548(17) 0.0283(4) Uani d 1 . .
C C21 0.6195(3) 0.5153(2) 0.41441(17) 0.0296(4) Uani d 1 . .
H H21 0.583515 0.574240 0.451815 0.036 Uiso calc 1 . .
C C22 0.5146(2) 0.3889(2) 0.34013(17) 0.0293(4) Uani d 1 . .
H H22 0.407732 0.360408 0.327132 0.035 Uiso calc 1 . .
C C23 0.8899(3) 0.6957(3) 0.5167(2) 0.0407(6) Uani d 1 . .
H H23A 0.864225 0.774195 0.492812 0.061 Uiso calc 1 . .
H H23B 0.994618 0.707837 0.521106 0.061 Uiso calc 1 . .
H H23C 0.884507 0.694728 0.589017 0.061 Uiso calc 1 . .
S S24 0.63754(6) 0.38421(7) -0.11578(5) 0.03617(16) Uani d 1 . .
C C25 0.0371(2) 0.3359(2) -0.19783(16) 0.0241(4) Uani d 1 . .
C C26 0.0170(2) 0.4602(2) -0.16453(17) 0.0296(4) Uani d 1 . .
H H26 0.086969 0.525949 -0.096614 0.035 Uiso calc 1 . .
C C27 -0.1056(3) 0.4880(2) -0.23081(19) 0.0314(5) Uani d 1 . .
H H27 -0.119603 0.572988 -0.208273 0.038 Uiso calc 1 . .
C C28 -0.2076(2) 0.3919(2) -0.32976(18) 0.0314(5) Uani d 1 . .
H H28 -0.291812 0.410854 -0.374891 0.038 Uiso calc 1 . .
C C29 -0.1870(3) 0.2687(2) -0.36283(19) 0.0347(5) Uani d 1 . .
H H29 -0.257127 0.203008 -0.430764 0.042 Uiso calc 1 . .
C C30 -0.0641(2) 0.2401(2) -0.29718(18) 0.0307(5) Uani d 1 . .
H H30 -0.049704 0.155542 -0.320298 0.037 Uiso calc 1 . .
C C1L 0.4146(3) 0.1202(3) 0.6269(2) 0.0428(6) Uani d 1 . .
H H1L1 0.497653 0.085655 0.659362 0.051 Uiso calc 1 . .
H H1L2 0.444766 0.217600 0.670815 0.051 Uiso calc 1 . .
Cl Cl1 0.39459(7) 0.12334(6) 0.49086(4) 0.03707(15) Uani d 1 . .
Cl Cl2 0.24155(10) 0.01018(8) 0.63246(7) 0.0643(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 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
C2 N1 C13 . . 109.41(16) ?
C2 N1 S14 . . 123.30(14) ?
C13 N1 S14 . . 127.27(14) ?
C3 C2 N1 . . 126.56(18) ?
C3 C2 C7 . . 126.24(18) ?
N1 C2 C7 . . 107.19(17) ?
C2 C3 C4 . . 123.21(18) ?
C2 C3 H3 . . 118.4 ?
C4 C3 H3 . . 118.4 ?
C3 C4 S24 . . 125.67(16) ?
C3 C4 S5 . . 119.70(15) ?
S24 C4 S5 . . 114.63(12) ?
C6 S5 C4 . . 107.18(10) ?
C7 C6 C25 . . 126.27(18) ?
C7 C6 S5 . . 121.92(15) ?
C25 C6 S5 . . 111.76(14) ?
C6 C7 C2 . . 121.71(18) ?
C6 C7 C8 . . 130.91(18) ?
C2 C7 C8 . . 107.38(17) ?
C9 C8 C13 . . 119.53(19) ?
C9 C8 C7 . . 132.47(19) ?
C13 C8 C7 . . 108.00(17) ?
C10 C9 C8 . . 118.6(2) ?
C10 C9 H9 . . 120.7 ?
C8 C9 H9 . . 120.7 ?
C9 C10 C11 . . 120.9(2) ?
C9 C10 H10 . . 119.6 ?
C11 C10 H10 . . 119.6 ?
C10 C11 C12 . . 121.6(2) ?
C10 C11 H11 . . 119.2 ?
C12 C11 H11 . . 119.2 ?
C13 C12 C11 . . 117.3(2) ?
C13 C12 H12 . . 121.4 ?
C11 C12 H12 . . 121.4 ?
C12 C13 C8 . . 122.10(19) ?
C12 C13 N1 . . 129.92(19) ?
C8 C13 N1 . . 107.98(17) ?
O15 S14 O16 . . 120.02(10) ?
O15 S14 N1 . . 108.03(9) ?
O16 S14 N1 . . 105.28(9) ?
O15 S14 C17 . . 109.01(10) ?
O16 S14 C17 . . 109.45(10) ?
N1 S14 C17 . . 103.79(9) ?
C18 C17 C22 . . 121.13(19) ?
C18 C17 S14 . . 119.48(16) ?
C22 C17 S14 . . 119.34(16) ?
C17 C18 C19 . . 119.0(2) ?
C17 C18 H18 . . 120.5 ?
C19 C18 H18 . . 120.5 ?
C18 C19 C20 . . 121.1(2) ?
C18 C19 H19 . . 119.5 ?
C20 C19 H19 . . 119.5 ?
C21 C20 C19 . . 118.5(2) ?
C21 C20 C23 . . 120.8(2) ?
C19 C20 C23 . . 120.6(2) ?
C22 C21 C20 . . 121.3(2) ?
C22 C21 H21 . . 119.4 ?
C20 C21 H21 . . 119.4 ?
C21 C22 C17 . . 119.0(2) ?
C21 C22 H22 . . 120.5 ?
C17 C22 H22 . . 120.5 ?
C20 C23 H23A . . 109.5 ?
C20 C23 H23B . . 109.5 ?
H23A C23 H23B . . 109.5 ?
C20 C23 H23C . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
C30 C25 C26 . . 120.25(19) ?
C30 C25 C6 . . 120.14(18) ?
C26 C25 C6 . . 119.45(18) ?
C27 C26 C25 . . 119.8(2) ?
C27 C26 H26 . . 120.1 ?
C25 C26 H26 . . 120.1 ?
C28 C27 C26 . . 120.1(2) ?
C28 C27 H27 . . 120.0 ?
C26 C27 H27 . . 120.0 ?
C29 C28 C27 . . 120.0(2) ?
C29 C28 H28 . . 120.0 ?
C27 C28 H28 . . 120.0 ?
C28 C29 C30 . . 120.3(2) ?
C28 C29 H29 . . 119.8 ?
C30 C29 H29 . . 119.8 ?
C25 C30 C29 . . 119.5(2) ?
C25 C30 H30 . . 120.2 ?
C29 C30 H30 . . 120.2 ?
Cl2 C1L Cl1 . . 111.26(14) ?
Cl2 C1L H1L1 . . 109.4 ?
Cl1 C1L H1L1 . . 109.4 ?
Cl2 C1L H1L2 . . 109.4 ?
Cl1 C1L H1L2 . . 109.4 ?
H1L1 C1L H1L2 . . 108.0 ?
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
N1 C2 . 1.405(3) ?
N1 C13 . 1.436(3) ?
N1 S14 . 1.6771(17) ?
C2 C3 . 1.367(3) ?
C2 C7 . 1.446(3) ?
C3 C4 . 1.412(3) ?
C3 H3 . 0.9500 ?
C4 S24 . 1.665(2) ?
C4 S5 . 1.732(2) ?
S5 C6 . 1.721(2) ?
C6 C7 . 1.361(3) ?
C6 C25 . 1.494(3) ?
C7 C8 . 1.453(3) ?
C8 C9 . 1.401(3) ?
C8 C13 . 1.402(3) ?
C9 C10 . 1.381(3) ?
C9 H9 . 0.9500 ?
C10 C11 . 1.391(3) ?
C10 H10 . 0.9500 ?
C11 C12 . 1.391(3) ?
C11 H11 . 0.9500 ?
C12 C13 . 1.383(3) ?
C12 H12 . 0.9500 ?
S14 O15 . 1.4257(16) ?
S14 O16 . 1.4274(16) ?
S14 C17 . 1.758(2) ?
C17 C18 . 1.384(3) ?
C17 C22 . 1.391(3) ?
C18 C19 . 1.389(3) ?
C18 H18 . 0.9500 ?
C19 C20 . 1.395(3) ?
C19 H19 . 0.9500 ?
C20 C21 . 1.391(3) ?
C20 C23 . 1.506(3) ?
C21 C22 . 1.382(3) ?
C21 H21 . 0.9500 ?
C22 H22 . 0.9500 ?
C23 H23A . 0.9800 ?
C23 H23B . 0.9800 ?
C23 H23C . 0.9800 ?
C25 C30 . 1.386(3) ?
C25 C26 . 1.388(3) ?
C26 C27 . 1.388(3) ?
C26 H26 . 0.9500 ?
C27 C28 . 1.385(3) ?
C27 H27 . 0.9500 ?
C28 C29 . 1.380(3) ?
C28 H28 . 0.9500 ?
C29 C30 . 1.391(3) ?
C29 H29 . 0.9500 ?
C30 H30 . 0.9500 ?
C1L Cl2 . 1.757(3) ?
C1L Cl1 . 1.761(2) ?
C1L H1L1 . 0.9900 ?
C1L H1L2 . 0.9900 ?
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
C13 N1 C2 C3 . . . . 176.94(19) ?
S14 N1 C2 C3 . . . . -1.4(3) ?
C13 N1 C2 C7 . . . . -2.0(2) ?
S14 N1 C2 C7 . . . . 179.68(13) ?
N1 C2 C3 C4 . . . . -178.83(18) ?
C7 C2 C3 C4 . . . . -0.1(3) ?
C2 C3 C4 S24 . . . . 178.86(16) ?
C2 C3 C4 S5 . . . . -1.0(3) ?
C3 C4 S5 C6 . . . . 0.5(2) ?
S24 C4 S5 C6 . . . . -179.37(11) ?
C4 S5 C6 C7 . . . . 1.1(2) ?
C4 S5 C6 C25 . . . . 178.86(14) ?
C25 C6 C7 C2 . . . . -179.66(18) ?
S5 C6 C7 C2 . . . . -2.2(3) ?
C25 C6 C7 C8 . . . . -0.2(3) ?
S5 C6 C7 C8 . . . . 177.20(16) ?
C3 C2 C7 C6 . . . . 1.9(3) ?
N1 C2 C7 C6 . . . . -179.21(17) ?
C3 C2 C7 C8 . . . . -177.69(19) ?
N1 C2 C7 C8 . . . . 1.2(2) ?
C6 C7 C8 C9 . . . . 1.2(4) ?
C2 C7 C8 C9 . . . . -179.3(2) ?
C6 C7 C8 C13 . . . . -179.5(2) ?
C2 C7 C8 C13 . . . . 0.0(2) ?
C13 C8 C9 C10 . . . . 0.5(3) ?
C7 C8 C9 C10 . . . . 179.7(2) ?
C8 C9 C10 C11 . . . . 0.7(3) ?
C9 C10 C11 C12 . . . . -1.1(3) ?
C10 C11 C12 C13 . . . . 0.2(3) ?
C11 C12 C13 C8 . . . . 1.1(3) ?
C11 C12 C13 N1 . . . . -178.4(2) ?
C9 C8 C13 C12 . . . . -1.4(3) ?
C7 C8 C13 C12 . . . . 179.21(18) ?
C9 C8 C13 N1 . . . . 178.17(17) ?
C7 C8 C13 N1 . . . . -1.2(2) ?
C2 N1 C13 C12 . . . . -178.4(2) ?
S14 N1 C13 C12 . . . . -0.2(3) ?
C2 N1 C13 C8 . . . . 2.0(2) ?
S14 N1 C13 C8 . . . . -179.75(14) ?
C2 N1 S14 O15 . . . . -39.63(18) ?
C13 N1 S14 O15 . . . . 142.36(17) ?
C2 N1 S14 O16 . . . . -169.00(16) ?
C13 N1 S14 O16 . . . . 12.99(19) ?
C2 N1 S14 C17 . . . . 76.01(17) ?
C13 N1 S14 C17 . . . . -102.00(18) ?
O15 S14 C17 C18 . . . . -10.2(2) ?
O16 S14 C17 C18 . . . . 122.83(17) ?
N1 S14 C17 C18 . . . . -125.19(17) ?
O15 S14 C17 C22 . . . . 172.41(16) ?
O16 S14 C17 C22 . . . . -54.52(19) ?
N1 S14 C17 C22 . . . . 57.47(18) ?
C22 C17 C18 C19 . . . . 1.0(3) ?
S14 C17 C18 C19 . . . . -176.29(16) ?
C17 C18 C19 C20 . . . . -0.1(3) ?
C18 C19 C20 C21 . . . . -1.3(3) ?
C18 C19 C20 C23 . . . . -179.6(2) ?
C19 C20 C21 C22 . . . . 1.7(3) ?
C23 C20 C21 C22 . . . . -179.9(2) ?
C20 C21 C22 C17 . . . . -0.8(3) ?
C18 C17 C22 C21 . . . . -0.6(3) ?
S14 C17 C22 C21 . . . . 176.71(16) ?
C7 C6 C25 C30 . . . . -100.3(3) ?
S5 C6 C25 C30 . . . . 82.0(2) ?
C7 C6 C25 C26 . . . . 84.2(3) ?
S5 C6 C25 C26 . . . . -93.4(2) ?
C30 C25 C26 C27 . . . . 0.4(3) ?
C6 C25 C26 C27 . . . . 175.86(19) ?
C25 C26 C27 C28 . . . . 0.1(3) ?
C26 C27 C28 C29 . . . . -0.3(3) ?
C27 C28 C29 C30 . . . . 0.0(3) ?
C26 C25 C30 C29 . . . . -0.7(3) ?
C6 C25 C30 C29 . . . . -176.1(2) ?
C28 C29 C30 C25 . . . . 0.4(3) ?
