#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/49/2224937.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_2224937
loop_
_publ_author_name
'Tanak, Hasan'
'Yavuz, Metin'
'Lagap, Zeliha'
'Büyükgüngör, Orhan'
_publ_section_title
1-Benzoylmethyl-3-(2-thienylmethyl)-4-(2-thienylmethyleneamino)-1H-1,2,4-triazol-5(4H)-one
_journal_coeditor_code           DN2520
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o301
_journal_paper_doi               10.1107/S160053681000005X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C20 H16 N4 O2 S2'
_chemical_formula_moiety         'C20 H16 N4 O2 S2'
_chemical_formula_sum            'C20 H16 N4 O2 S2'
_chemical_formula_weight         408.49
_chemical_name_systematic
;
1-Benzoylmethyl-3-(2-thienylmethyl)-4-(2-thienylmethyleneamino)-
1H-1,2,4-triazol-5(4H)-one
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.430(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.287(3)
_cell_length_b                   5.5347(4)
_cell_length_c                   28.281(2)
_cell_measurement_reflns_used    5214
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.60
_cell_measurement_theta_min      1.47
_cell_volume                     3865.3(6)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       'rotation method'
_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  0.0373
_diffrn_reflns_av_sigmaI/netI    0.0261
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            20676
_diffrn_reflns_theta_full        26.21
_diffrn_reflns_theta_max         26.21
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    0.300
_exptl_absorpt_correction_T_max  0.9133
_exptl_absorpt_correction_T_min  0.7764
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.370
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.307
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         3865
_refine_ls_number_restraints     104
_refine_ls_restrained_S_all      1.250
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0487
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0757P)²+0.8966P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1307
_refine_ls_wR_factor_ref         0.1408
_reflns_number_gt                2676
_reflns_number_total             3865
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            dn2520.cif
_cod_data_source_block           I
_cod_original_cell_volume        3865.2(6)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2224937
_cod_database_fobs_code          2224937
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S S1 0.47605(4) 0.54631(18) 0.68233(3) 0.0833(3) Uani d . 1 . .
O O1 0.53985(8) 0.2178(4) 0.51294(7) 0.0694(6) Uani d . 1 . .
O O2 0.67029(9) 0.1247(4) 0.51864(8) 0.0801(7) Uani d . 1 . .
N N1 0.61243(9) -0.1968(5) 0.59495(8) 0.0610(6) Uani d . 1 . .
N N2 0.59159(9) -0.1102(5) 0.54847(8) 0.0591(6) Uani d . 1 . .
N N3 0.56138(8) 0.1266(4) 0.59653(7) 0.0550(5) Uani d . 1 . .
N N4 0.53290(9) 0.2812(4) 0.61947(8) 0.0567(6) Uani d . 1 . .
C C1 0.59244(10) -0.0525(5) 0.62262(9) 0.0571(7) Uani d . 1 . .
C C2 0.56182(10) 0.0935(5) 0.54744(9) 0.0565(7) Uani d . 1 . .
C C3 0.61089(11) -0.2103(5) 0.50850(10) 0.0595(7) Uani d . 1 . .
H H3A 0.5814 -0.2161 0.4802 0.071 Uiso calc R 1 . .
H H3B 0.6232 -0.3744 0.5163 0.071 Uiso calc R 1 . .
C C4 0.65705(11) -0.0615(5) 0.49698(9) 0.0558(6) Uani d . 1 . .
C C5 0.68400(10) -0.1502(5) 0.45852(9) 0.0529(6) Uani d . 1 . .
C C6 0.66851(13) -0.3618(6) 0.43283(10) 0.0678(8) Uani d . 1 . .
H H6 0.6405 -0.4548 0.4397 0.081 Uiso calc R 1 . .
C C7 0.69452(16) -0.4339(7) 0.39723(12) 0.0829(10) Uani d . 1 . .
H H7 0.6836 -0.5739 0.3797 0.099 Uiso calc R 1 . .
C C8 0.73677(16) -0.2991(8) 0.38754(13) 0.0869(11) Uani d . 1 . .
H H8 0.7543 -0.3483 0.3634 0.104 Uiso calc R 1 . .
C C9 0.75304(14) -0.0933(7) 0.41332(12) 0.0796(9) Uani d . 1 . .
H H9 0.7821 -0.0049 0.4072 0.096 Uiso calc R 1 . .
C C10 0.72666(12) -0.0170(6) 0.44804(10) 0.0643(7) Uani d . 1 . .
H H10 0.7374 0.1255 0.4648 0.077 Uiso calc R 1 . .
C C11 0.50618(10) 0.4552(5) 0.59640(9) 0.0551(6) Uani d . 1 . .
H H11 0.5061 0.4836 0.5640 0.066 Uiso calc R 1 . .
C C12 0.47593(11) 0.6068(5) 0.62279(9) 0.0572(7) Uani d . 1 . .
C C13 0.44447(12) 0.8073(6) 0.60642(11) 0.0672(7) Uani d U 1 . .
H H13 0.4392 0.8681 0.5751 0.081 Uiso calc R 1 . .
C C14 0.42152(15) 0.9073(7) 0.64294(13) 0.0836(9) Uani d U 1 . .
H H14 0.3991 1.0424 0.6386 0.100 Uiso calc R 1 . .
C C15 0.43555(16) 0.7853(7) 0.68508(13) 0.0888(11) Uani d . 1 . .
H H15 0.4240 0.8288 0.7130 0.107 Uiso calc R 1 . .
C C16 0.60269(12) -0.0648(6) 0.67632(9) 0.0678(8) Uani d D 1 A .
H H16A 0.6191 -0.2192 0.6870 0.081 Uiso calc R 1 . .
H H16B 0.5684 -0.0557 0.6863 0.081 Uiso calc R 1 . .
C C17 0.63885(11) 0.1337(6) 0.70048(8) 0.0683(7) Uani d DU 1 . .
S S2A 0.63477(7) 0.2526(3) 0.75375(5) 0.1001(6) Uani d PDU 0.710(4) A 1
C C18A 0.6783(3) 0.2503(12) 0.6854(3) 0.0779(12) Uani d PDU 0.710(4) A 1
H H18A 0.6878 0.2147 0.6562 0.094 Uiso calc PR 0.710(4) A 1
S S2B 0.68795(15) 0.2524(8) 0.67823(15) 0.0812(11) Uani d PDU 0.290(4) A 2
C C18B 0.6385(3) 0.2512(14) 0.7420(3) 0.0910(15) Uani d PDU 0.290(4) A 2
H H18B 0.6138 0.2169 0.7612 0.109 Uiso calc PR 0.290(4) A 2
C C19 0.70600(12) 0.4412(6) 0.71870(13) 0.0940(9) Uani d DU 1 . .
H H19 0.7347 0.5382 0.7146 0.113 Uiso calc R 1 A 1
C C20 0.68156(14) 0.4441(6) 0.75479(11) 0.0973(9) Uani d DU 1 A .
H H20 0.6912 0.5538 0.7801 0.117 Uiso calc R 1 B 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
C15 S1 C12 . . 91.12(17) ?
C1 N1 N2 . . 103.9(2) ?
C2 N2 N1 . . 113.8(2) ?
C2 N2 C3 . . 125.9(2) ?
N1 N2 C3 . . 119.1(2) ?
N4 N3 C1 . . 119.6(2) ?
N4 N3 C2 . . 131.9(2) ?
C1 N3 C2 . . 108.2(2) ?
C11 N4 N3 . . 120.4(2) ?
N1 C1 N3 . . 111.9(2) ?
N1 C1 C16 . . 125.8(3) ?
N3 C1 C16 . . 122.3(3) ?
O1 C2 N2 . . 129.8(3) ?
O1 C2 N3 . . 128.0(3) ?
N2 C2 N3 . . 102.1(2) ?
N2 C3 C4 . . 111.5(2) ?
N2 C3 H3A . . 109.3 ?
C4 C3 H3A . . 109.3 ?
N2 C3 H3B . . 109.3 ?
C4 C3 H3B . . 109.3 ?
H3A C3 H3B . . 108.0 ?
O2 C4 C5 . . 122.1(3) ?
O2 C4 C3 . . 119.7(3) ?
C5 C4 C3 . . 118.2(2) ?
C6 C5 C10 . . 118.7(3) ?
C6 C5 C4 . . 122.6(3) ?
C10 C5 C4 . . 118.7(2) ?
C7 C6 C5 . . 120.1(3) ?
C7 C6 H6 . . 119.9 ?
C5 C6 H6 . . 119.9 ?
C6 C7 C8 . . 120.1(3) ?
C6 C7 H7 . . 119.9 ?
C8 C7 H7 . . 119.9 ?
C9 C8 C7 . . 120.1(3) ?
C9 C8 H8 . . 119.9 ?
C7 C8 H8 . . 119.9 ?
C10 C9 C8 . . 120.2(3) ?
C10 C9 H9 . . 119.9 ?
C8 C9 H9 . . 119.9 ?
C9 C10 C5 . . 120.7(3) ?
C9 C10 H10 . . 119.7 ?
C5 C10 H10 . . 119.7 ?
N4 C11 C12 . . 117.1(2) ?
N4 C11 H11 . . 121.4 ?
C12 C11 H11 . . 121.4 ?
C13 C12 C11 . . 128.4(2) ?
C13 C12 S1 . . 111.3(2) ?
C11 C12 S1 . . 120.2(2) ?
C12 C13 C14 . . 111.6(3) ?
C12 C13 H13 . . 124.2 ?
C14 C13 H13 . . 124.2 ?
C15 C14 C13 . . 112.4(3) ?
C15 C14 H14 . . 123.8 ?
C13 C14 H14 . . 123.8 ?
C14 C15 S1 . . 113.5(3) ?
C14 C15 H15 . . 123.2 ?
S1 C15 H15 . . 123.2 ?
C1 C16 C17 . . 112.8(2) ?
C1 C16 H16A . . 109.0 ?
C17 C16 H16A . . 109.0 ?
C1 C16 H16B . . 109.0 ?
C17 C16 H16B . . 109.0 ?
H16A C16 H16B . . 107.8 ?
C18A C17 C18B . . 101.1(8) ?
C18A C17 C16 . . 129.4(4) ?
C18B C17 C16 . . 129.4(5) ?
C18B C17 S2B . . 106.8(4) ?
C16 C17 S2B . . 123.8(2) ?
C18A C17 S2A . . 107.1(4) ?
C16 C17 S2A . . 123.47(19) ?
S2B C17 S2A . . 112.7(3) ?
C20 S2A C17 . . 95.14(19) ?
C17 C18A C19 . . 115.1(6) ?
C17 C18A H18A . . 122.5 ?
C19 C18A H18A . . 122.5 ?
C19 S2B C17 . . 96.5(2) ?
C17 C18B C20 . . 114.2(7) ?
C17 C18B H18B . . 122.9 ?
C20 C18B H18B . . 122.9 ?
C20 C19 C18A . . 105.5(4) ?
C20 C19 S2B . . 118.3(2) ?
C20 C19 H19 . . 127.3 ?
C18A C19 H19 . . 127.3 ?
S2B C19 H19 . . 114.4 ?
C19 C20 C18B . . 104.1(4) ?
C19 C20 S2A . . 117.1(2) ?
C19 C20 H20 . . 121.4 ?
C18B C20 H20 . . 134.4 ?
S2A C20 H20 . . 121.4 ?
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
S1 C15 . 1.685(4) ?
S1 C12 . 1.716(3) ?
O1 C2 . 1.225(3) ?
O2 C4 . 1.209(3) ?
N1 C1 . 1.294(4) ?
N1 N2 . 1.392(3) ?
N2 C2 . 1.352(4) ?
N2 C3 . 1.435(4) ?
N3 N4 . 1.369(3) ?
N3 C1 . 1.376(4) ?
N3 C2 . 1.403(3) ?
N4 C11 . 1.273(3) ?
C1 C16 . 1.486(4) ?
C3 C4 . 1.520(4) ?
C3 H3A . 0.9700 ?
C3 H3B . 0.9700 ?
C4 C5 . 1.486(4) ?
C5 C6 . 1.389(4) ?
C5 C10 . 1.390(4) ?
C6 C7 . 1.375(5) ?
C6 H6 . 0.9300 ?
C7 C8 . 1.378(5) ?
C7 H7 . 0.9300 ?
C8 C9 . 1.367(5) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.367(4) ?
C9 H9 . 0.9300 ?
C10 H10 . 0.9300 ?
C11 C12 . 1.446(4) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.386(4) ?
C13 C14 . 1.403(5) ?
C13 H13 . 0.9300 ?
C14 C15 . 1.349(5) ?
C14 H14 . 0.9300 ?
C15 H15 . 0.9300 ?
C16 C17 . 1.497(5) ?
C16 H16A . 0.9700 ?
C16 H16B . 0.9700 ?
C17 C18A . 1.333(8) ?
C17 C18B . 1.344(9) ?
C17 S2B . 1.645(4) ?
C17 S2A . 1.668(3) ?
S2A C20 . 1.584(4) ?
C18A C19 . 1.487(10) ?
C18A H18A . 0.9300 ?
S2B C19 . 1.545(5) ?
C18B C20 . 1.512(10) ?
C18B H18B . 0.9300 ?
C19 C20 . 1.302(6) ?
C19 H19 . 0.9300 ?
C20 H20 . 0.9300 ?
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
C11 H11 O1 . 0.93 2.35 2.981(3) 125.2
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
C1 N1 N2 C2 . . . . 3.8(3) ?
C1 N1 N2 C3 . . . . 172.3(2) ?
C1 N3 N4 C11 . . . . 176.5(2) ?
C2 N3 N4 C11 . . . . -11.2(4) ?
N2 N1 C1 N3 . . . . -2.0(3) ?
N2 N1 C1 C16 . . . . -179.3(3) ?
N4 N3 C1 N1 . . . . 173.8(2) ?
C2 N3 C1 N1 . . . . -0.2(3) ?
N4 N3 C1 C16 . . . . -8.8(4) ?
C2 N3 C1 C16 . . . . 177.2(2) ?
N1 N2 C2 O1 . . . . 177.2(3) ?
C3 N2 C2 O1 . . . . 9.5(5) ?
N1 N2 C2 N3 . . . . -3.8(3) ?
C3 N2 C2 N3 . . . . -171.4(2) ?
N4 N3 C2 O1 . . . . 8.5(5) ?
C1 N3 C2 O1 . . . . -178.6(3) ?
N4 N3 C2 N2 . . . . -170.6(2) ?
C1 N3 C2 N2 . . . . 2.4(3) ?
C2 N2 C3 C4 . . . . 72.9(3) ?
N1 N2 C3 C4 . . . . -94.1(3) ?
N2 C3 C4 O2 . . . . -4.8(4) ?
N2 C3 C4 C5 . . . . 176.1(2) ?
O2 C4 C5 C6 . . . . -178.9(3) ?
C3 C4 C5 C6 . . . . 0.3(4) ?
O2 C4 C5 C10 . . . . 1.6(4) ?
C3 C4 C5 C10 . . . . -179.3(2) ?
C10 C5 C6 C7 . . . . -1.1(4) ?
C4 C5 C6 C7 . . . . 179.3(3) ?
C5 C6 C7 C8 . . . . 1.3(5) ?
C6 C7 C8 C9 . . . . 0.1(5) ?
C7 C8 C9 C10 . . . . -1.6(5) ?
C8 C9 C10 C5 . . . . 1.7(5) ?
C6 C5 C10 C9 . . . . -0.3(4) ?
C4 C5 C10 C9 . . . . 179.2(3) ?
N3 N4 C11 C12 . . . . 178.4(2) ?
N4 C11 C12 C13 . . . . 179.1(3) ?
N4 C11 C12 S1 . . . . -1.1(3) ?
C15 S1 C12 C13 . . . . -0.5(2) ?
C15 S1 C12 C11 . . . . 179.6(2) ?
C11 C12 C13 C14 . . . . -179.8(3) ?
S1 C12 C13 C14 . . . . 0.3(3) ?
C12 C13 C14 C15 . . . . 0.1(4) ?
C13 C14 C15 S1 . . . . -0.5(4) ?
C12 S1 C15 C14 . . . . 0.6(3) ?
N1 C1 C16 C17 . . . . 107.3(3) ?
N3 C1 C16 C17 . . . . -69.8(3) ?
C1 C16 C17 C18A . . . . -29.9(4) ?
C1 C16 C17 C18B . . . . 146.2(2) ?
C1 C16 C17 S2B . . . . -32.7(4) ?
C1 C16 C17 S2A . . . . 149.2(2) ?
C18A C17 S2A C20 . . . . 0.72(9) ?
C18B C17 S2A C20 . . . . -19(2) ?
C16 C17 S2A C20 . . . . -178.5(3) ?
S2B C17 S2A C20 . . . . 3.2(2) ?
C18B C17 C18A C19 . . . . 2.5(2) ?
C16 C17 C18A C19 . . . . 179.5(3) ?
S2B C17 C18A C19 . . . . -158(2) ?
S2A C17 C18A C19 . . . . 0.31(12) ?
C18A C17 S2B C19 . . . . 19(2) ?
C18B C17 S2B C19 . . . . -0.80(10) ?
C16 C17 S2B C19 . . . . 178.3(3) ?
S2A C17 S2B C19 . . . . -3.4(2) ?
C18A C17 C18B C20 . . . . -2.7(2) ?
C16 C17 C18B C20 . . . . -179.6(3) ?
S2B C17 C18B C20 . . . . -0.60(12) ?
S2A C17 C18B C20 . . . . 158(2) ?
C17 C18A C19 C20 . . . . -1.4(2) ?
C17 C18A C19 S2B . . . . 169.1(9) ?
C17 S2B C19 C20 . . . . 2.3(2) ?
C17 S2B C19 C18A . . . . -8.0(7) ?
C18A C19 C20 C18B . . . . -0.31(17) ?
S2B C19 C20 C18B . . . . -2.7(3) ?
C18A C19 C20 S2A . . . . 2.0(3) ?
S2B C19 C20 S2A . . . . -0.4(2) ?
C17 C18B C20 C19 . . . . 2.0(2) ?
C17 C18B C20 S2A . . . . -168.8(9) ?
C17 S2A C20 C19 . . . . -1.8(2) ?
C17 S2A C20 C18B . . . . 8.2(7) ?
