#------------------------------------------------------------------------------
#$Date: 2017-10-13 11:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201978 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/22/76/2227602.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_2227602
loop_
_publ_author_name
'Arman, Hadi D.'
'Miller, Tyler'
'Poplaukhin, Pavel'
'Tiekink, Edward R. T.'
_publ_section_title
;
 2,2'-(Disulfanediyl)dibenzoic
 acid--N,N'-bis(4-pyridylmethyl)ethanedithioamide (1/1)
;
_journal_coeditor_code           HG2714
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2592
_journal_paper_doi               10.1107/S1600536810036755
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C14 H14 N4 S2, C14 H10 O4 S2'
_chemical_formula_moiety         'C14 H14 N4 S2, C14 H10 O4 S2'
_chemical_formula_sum            'C28 H24 N4 O4 S4'
_chemical_formula_weight         608.75
_chemical_name_systematic
;
2,2'-(Disulfanediyl)dibenzoic
acid--N,N'-bis(4-pyridylmethyl)ethanedithioamide (1/1)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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
_cell_angle_beta                 110.235(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.502(5)
_cell_length_b                   10.624(3)
_cell_length_c                   15.026(4)
_cell_measurement_reflns_used    11634
_cell_measurement_temperature    98(2)
_cell_measurement_theta_max      40.8
_cell_measurement_theta_min      2.2
_cell_volume                     2771.3(13)
_computing_cell_refinement
'CrystalClear (Molecular Structure Corporation & Rigaku, 2005)'
_computing_data_collection
'CrystalClear (Molecular Structure Corporation & Rigaku, 2005)'
_computing_data_reduction
'CrystalClear (Molecular Structure Corporation & Rigaku, 2005)'
_computing_molecular_graphics
'ORTEPII (Johnson, 1976) and DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      98(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku AFC12Κ/SATURN724'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.050
_diffrn_reflns_av_sigmaI/netI    0.058
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16758
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.3
_diffrn_standards_decay_%        '< 1'
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.386
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.30
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.13
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         6348
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.13
_refine_ls_R_factor_all          0.076
_refine_ls_R_factor_gt           0.063
_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)+(0.0595P)²+1.5417P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.147
_refine_ls_wR_factor_ref         0.156
_reflns_number_gt                5349
_reflns_number_total             6348
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hg2714.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2227602
_cod_database_fobs_code          2227602
loop_
_symmetry_equiv_pos_as_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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S S1 0.14789(4) 1.09050(7) 0.26162(6) 0.0419(2) Uani d . 1 . .
S S2 0.38384(5) 1.05034(10) 0.43964(7) 0.0577(3) Uani d . 1 . .
S S3 0.28281(4) 0.41538(6) 0.47637(5) 0.03595(18) Uani d . 1 . .
S S4 0.23818(4) 0.28425(6) 0.54351(5) 0.03659(18) Uani d . 1 . .
O O1 0.36687(12) 0.57687(19) 0.40613(16) 0.0439(5) Uani d . 1 . .
O O2 0.45371(13) 0.7063(3) 0.50168(18) 0.0542(6) Uani d D 1 . .
H H1o 0.469(2) 0.707(4) 0.455(2) 0.081 Uiso d D 1 . .
O O3 0.18572(13) 0.1116(2) 0.63693(18) 0.0487(5) Uani d . 1 . .
O O4 0.06256(14) 0.06603(19) 0.61426(18) 0.0482(6) Uani d D 1 . .
H H2o 0.0915(19) 0.016(3) 0.655(2) 0.072 Uiso d D 1 . .
N N1 0.10469(15) 0.6043(2) 0.23918(19) 0.0389(6) Uani d . 1 . .
N N2 0.22644(15) 0.9846(3) 0.42551(19) 0.0445(6) Uani d D 1 . .
H H1n 0.2727(10) 0.978(3) 0.4689(19) 0.053 Uiso d D 1 . .
N N3 0.30049(14) 1.2123(2) 0.3103(2) 0.0401(6) Uani d D 1 . .
H H2n 0.2547(10) 1.233(3) 0.271(2) 0.048 Uiso d D 1 . .
N N4 0.48896(14) 1.2348(3) 0.12994(19) 0.0439(6) Uani d . 1 . .
C C1 0.13990(17) 0.8058(3) 0.3642(2) 0.0363(6) Uani d . 1 . .
C C2 0.19777(17) 0.7309(3) 0.3524(2) 0.0389(6) Uani d . 1 . .
H H2 0.2504 0.7483 0.3872 0.047 Uiso calc R 1 . .
C C3 0.17793(17) 0.6311(3) 0.2896(2) 0.0376(6) Uani d . 1 . .
H H3 0.2176 0.5801 0.2820 0.045 Uiso calc R 1 . .
C C4 0.04915(17) 0.6752(3) 0.2516(2) 0.0389(6) Uani d . 1 . .
H H4 -0.0030 0.6554 0.2163 0.047 Uiso calc R 1 . .
C C5 0.06427(16) 0.7753(3) 0.3131(2) 0.0367(6) Uani d . 1 . .
H H5 0.0233 0.8230 0.3205 0.044 Uiso calc R 1 . .
C C6 0.16015(19) 0.9164(3) 0.4317(2) 0.0465(7) Uani d . 1 . .
H H6A 0.1155 0.9740 0.4164 0.056 Uiso calc R 1 . .
H H6B 0.1717 0.8858 0.4974 0.056 Uiso calc R 1 . .
C C7 0.22516(16) 1.0588(3) 0.3541(2) 0.0365(6) Uani d . 1 . .
C C8 0.30383(17) 1.1141(3) 0.3643(2) 0.0395(7) Uani d . 1 . .
C C9 0.36528(19) 1.2963(3) 0.3191(3) 0.0514(9) Uani d . 1 . .
H H9A 0.4025 1.2903 0.3847 0.062 Uiso calc R 1 . .
H H9B 0.3459 1.3839 0.3093 0.062 Uiso calc R 1 . .
C C10 0.40742(17) 1.2706(3) 0.2513(2) 0.0414(7) Uani d . 1 . .
C C11 0.43798(18) 1.3709(3) 0.2185(3) 0.0476(7) Uani d . 1 . .
H H11 0.4306 1.4543 0.2365 0.057 Uiso calc R 1 . .
C C12 0.47942(19) 1.3496(3) 0.1591(3) 0.0509(8) Uani d . 1 . .
H H12 0.5018 1.4192 0.1385 0.061 Uiso calc R 1 . .
C C13 0.45899(17) 1.1392(3) 0.1596(2) 0.0447(7) Uani d . 1 . .
H H13 0.4657 1.0572 0.1384 0.054 Uiso calc R 1 . .
C C14 0.41768(18) 1.1519(3) 0.2208(3) 0.0470(7) Uani d . 1 . .
H H14 0.3969 1.0802 0.2411 0.056 Uiso calc R 1 . .
C C15 0.35166(15) 0.6427(2) 0.5491(2) 0.0336(6) Uani d . 1 . .
C C16 0.29850(16) 0.5498(2) 0.5523(2) 0.0337(6) Uani d . 1 . .
C C17 0.25988(17) 0.5629(3) 0.6169(2) 0.0384(6) Uani d . 1 . .
H H17 0.2235 0.5011 0.6193 0.046 Uiso calc R 1 . .
C C18 0.27440(19) 0.6650(3) 0.6771(2) 0.0460(7) Uani d . 1 . .
H H18 0.2473 0.6728 0.7203 0.055 Uiso calc R 1 . .
C C19 0.32744(19) 0.7565(3) 0.6763(3) 0.0482(8) Uani d . 1 . .
H H19 0.3373 0.8259 0.7187 0.058 Uiso calc R 1 . .
C C20 0.36576(17) 0.7446(3) 0.6123(2) 0.0407(7) Uani d . 1 . .
H H20 0.4024 0.8067 0.6112 0.049 Uiso calc R 1 . .
C C21 0.39214(16) 0.6382(3) 0.4790(2) 0.0352(6) Uani d . 1 . .
C C22 0.13608(16) 0.3115(3) 0.4988(2) 0.0346(6) Uani d . 1 . .
C C23 0.08651(17) 0.2328(2) 0.5271(2) 0.0351(6) Uani d . 1 . .
C C24 0.00720(18) 0.2556(3) 0.4900(2) 0.0418(7) Uani d . 1 . .
H H24 -0.0266 0.2019 0.5078 0.050 Uiso calc R 1 . .
C C25 -0.02326(18) 0.3530(3) 0.4287(2) 0.0450(7) Uani d . 1 . .
H H25 -0.0773 0.3669 0.4047 0.054 Uiso calc R 1 . .
C C26 0.02518(19) 0.4301(3) 0.4026(2) 0.0466(7) Uani d . 1 . .
H H26 0.0046 0.4987 0.3610 0.056 Uiso calc R 1 . .
C C27 0.10406(17) 0.4090(3) 0.4363(2) 0.0415(7) Uani d . 1 . .
H H27 0.1367 0.4622 0.4161 0.050 Uiso calc R 1 . .
C C28 0.11699(17) 0.1310(3) 0.5979(2) 0.0369(6) 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
C16 S3 S4 . . 103.44(10) ?
C22 S4 S3 . . 104.86(10) ?
C21 O2 H1O . . 108(3) ?
C28 O4 H2O . . 98(3) ?
C3 N1 C4 . . 118.6(3) ?
C7 N2 C6 . . 124.7(3) ?
C7 N2 H1N . . 113(2) ?
C6 N2 H1N . . 122(2) ?
C8 N3 C9 . . 124.6(3) ?
C8 N3 H2N . . 117(2) ?
C9 N3 H2N . . 118(2) ?
C13 N4 C12 . . 118.7(3) ?
C5 C1 C2 . . 118.1(3) ?
C5 C1 C6 . . 121.5(3) ?
C2 C1 C6 . . 120.4(3) ?
C3 C2 C1 . . 119.4(3) ?
C3 C2 H2 . . 120.3 ?
C1 C2 H2 . . 120.3 ?
N1 C3 C2 . . 121.9(3) ?
N1 C3 H3 . . 119.0 ?
C2 C3 H3 . . 119.0 ?
N1 C4 C5 . . 122.9(3) ?
N1 C4 H4 . . 118.6 ?
C5 C4 H4 . . 118.6 ?
C4 C5 C1 . . 119.1(3) ?
C4 C5 H5 . . 120.4 ?
C1 C5 H5 . . 120.4 ?
N2 C6 C1 . . 111.3(2) ?
N2 C6 H6A . . 109.4 ?
C1 C6 H6A . . 109.4 ?
N2 C6 H6B . . 109.4 ?
C1 C6 H6B . . 109.4 ?
H6A C6 H6B . . 108.0 ?
N2 C7 C8 . . 113.5(3) ?
N2 C7 S1 . . 124.9(2) ?
C8 C7 S1 . . 121.6(2) ?
N3 C8 C7 . . 113.9(3) ?
N3 C8 S2 . . 125.8(2) ?
C7 C8 S2 . . 120.3(2) ?
N3 C9 C10 . . 115.3(3) ?
N3 C9 H9A . . 108.4 ?
C10 C9 H9A . . 108.4 ?
N3 C9 H9B . . 108.4 ?
C10 C9 H9B . . 108.4 ?
H9A C9 H9B . . 107.5 ?
C11 C10 C14 . . 117.9(3) ?
C11 C10 C9 . . 118.4(3) ?
C14 C10 C9 . . 123.7(3) ?
C10 C11 C12 . . 119.6(3) ?
C10 C11 H11 . . 120.2 ?
C12 C11 H11 . . 120.2 ?
N4 C12 C11 . . 122.0(3) ?
N4 C12 H12 . . 119.0 ?
C11 C12 H12 . . 119.0 ?
N4 C13 C14 . . 123.0(3) ?
N4 C13 H13 . . 118.5 ?
C14 C13 H13 . . 118.5 ?
C10 C14 C13 . . 118.7(3) ?
C10 C14 H14 . . 120.6 ?
C13 C14 H14 . . 120.6 ?
C20 C15 C16 . . 119.1(3) ?
C20 C15 C21 . . 118.8(2) ?
C16 C15 C21 . . 122.0(2) ?
C17 C16 C15 . . 119.1(3) ?
C17 C16 S3 . . 120.9(2) ?
C15 C16 S3 . . 120.0(2) ?
C18 C17 C16 . . 120.3(3) ?
C18 C17 H17 . . 119.9 ?
C16 C17 H17 . . 119.9 ?
C17 C18 C19 . . 121.6(3) ?
C17 C18 H18 . . 119.2 ?
C19 C18 H18 . . 119.2 ?
C20 C19 C18 . . 118.5(3) ?
C20 C19 H19 . . 120.7 ?
C18 C19 H19 . . 120.7 ?
C19 C20 C15 . . 121.4(3) ?
C19 C20 H20 . . 119.3 ?
C15 C20 H20 . . 119.3 ?
O1 C21 O2 . . 124.4(3) ?
O1 C21 C15 . . 121.5(3) ?
O2 C21 C15 . . 114.1(3) ?
C27 C22 C23 . . 118.5(3) ?
C27 C22 S4 . . 121.5(2) ?
C23 C22 S4 . . 120.1(2) ?
C24 C23 C22 . . 118.6(3) ?
C24 C23 C28 . . 119.9(2) ?
C22 C23 C28 . . 121.5(3) ?
C25 C24 C23 . . 122.0(3) ?
C25 C24 H24 . . 119.0 ?
C23 C24 H24 . . 119.0 ?
C26 C25 C24 . . 119.1(3) ?
C26 C25 H25 . . 120.4 ?
C24 C25 H25 . . 120.4 ?
C25 C26 C27 . . 120.7(3) ?
C25 C26 H26 . . 119.7 ?
C27 C26 H26 . . 119.7 ?
C22 C27 C26 . . 121.1(3) ?
C22 C27 H27 . . 119.4 ?
C26 C27 H27 . . 119.4 ?
O3 C28 O4 . . 124.2(3) ?
O3 C28 C23 . . 122.8(3) ?
O4 C28 C23 . . 113.0(3) ?
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 C7 . 1.648(3) ?
S2 C8 . 1.665(3) ?
S3 C16 . 1.788(3) ?
S3 S4 . 2.0535(10) ?
S4 C22 . 1.796(3) ?
O1 C21 . 1.219(4) ?
O2 C21 . 1.292(3) ?
O2 H1o . 0.84(3) ?
O3 C28 . 1.220(4) ?
O4 C28 . 1.312(3) ?
O4 H2o . 0.85(3) ?
N1 C3 . 1.334(4) ?
N1 C4 . 1.338(4) ?
N2 C7 . 1.325(4) ?
N2 C6 . 1.455(4) ?
N2 H1n . 0.88(3) ?
N3 C8 . 1.310(4) ?
N3 C9 . 1.464(4) ?
N3 H2n . 0.88(3) ?
N4 C13 . 1.308(4) ?
N4 C12 . 1.329(4) ?
C1 C5 . 1.382(4) ?
C1 C2 . 1.394(4) ?
C1 C6 . 1.512(4) ?
C2 C3 . 1.382(4) ?
C2 H2 . 0.9500 ?
C3 H3 . 0.9500 ?
C4 C5 . 1.373(4) ?
C4 H4 . 0.9500 ?
C5 H5 . 0.9500 ?
C6 H6A . 0.9900 ?
C6 H6B . 0.9900 ?
C7 C8 . 1.527(4) ?
C9 C10 . 1.506(4) ?
C9 H9A . 0.9900 ?
C9 H9B . 0.9900 ?
C10 C11 . 1.375(4) ?
C10 C14 . 1.378(4) ?
C11 C12 . 1.381(4) ?
C11 H11 . 0.9500 ?
C12 H12 . 0.9500 ?
C13 C14 . 1.390(4) ?
C13 H13 . 0.9500 ?
C14 H14 . 0.9500 ?
C15 C20 . 1.404(4) ?
C15 C16 . 1.406(4) ?
C15 C21 . 1.490(4) ?
C16 C17 . 1.397(4) ?
C17 C18 . 1.379(4) ?
C17 H17 . 0.9500 ?
C18 C19 . 1.384(4) ?
C18 H18 . 0.9500 ?
C19 C20 . 1.384(4) ?
C19 H19 . 0.9500 ?
C20 H20 . 0.9500 ?
C22 C27 . 1.386(4) ?
C22 C23 . 1.411(4) ?
C23 C24 . 1.399(4) ?
C23 C28 . 1.485(4) ?
C24 C25 . 1.371(4) ?
C24 H24 . 0.9500 ?
C25 C26 . 1.367(4) ?
C25 H25 . 0.9500 ?
C26 C27 . 1.388(4) ?
C26 H26 . 0.9500 ?
C27 H27 . 0.9500 ?
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
O2 H1o N4 2_645 0.84(3) 1.73(3) 2.565(4) 168(4)
O4 H2o N1 4_566 0.85(3) 1.76(3) 2.529(3) 151(4)
N2 H1n S2 . 0.88(2) 2.37(2) 2.930(3) 121(2)
N3 H2n O3 4_575 0.88(3) 2.58(3) 3.312(4) 142(2)
N3 H2n S1 . 0.88(3) 2.45(3) 2.959(3) 117(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
C16 S3 S4 C22 . . . . 88.06(13) ?
C5 C1 C2 C3 . . . . 1.1(4) ?
C6 C1 C2 C3 . . . . -179.4(3) ?
C4 N1 C3 C2 . . . . -1.3(4) ?
C1 C2 C3 N1 . . . . 0.3(4) ?
C3 N1 C4 C5 . . . . 0.8(4) ?
N1 C4 C5 C1 . . . . 0.6(4) ?
C2 C1 C5 C4 . . . . -1.5(4) ?
C6 C1 C5 C4 . . . . 178.9(3) ?
C7 N2 C6 C1 . . . . 73.4(4) ?
C5 C1 C6 N2 . . . . -139.7(3) ?
C2 C1 C6 N2 . . . . 40.8(4) ?
C6 N2 C7 C8 . . . . -177.5(3) ?
C6 N2 C7 S1 . . . . 2.1(4) ?
C9 N3 C8 C7 . . . . 168.0(2) ?
C9 N3 C8 S2 . . . . -11.6(4) ?
N2 C7 C8 N3 . . . . -162.1(3) ?
S1 C7 C8 N3 . . . . 18.3(3) ?
N2 C7 C8 S2 . . . . 17.4(3) ?
S1 C7 C8 S2 . . . . -162.20(17) ?
C8 N3 C9 C10 . . . . 98.3(4) ?
N3 C9 C10 C11 . . . . 146.4(3) ?
N3 C9 C10 C14 . . . . -34.1(5) ?
C14 C10 C11 C12 . . . . -2.0(5) ?
C9 C10 C11 C12 . . . . 177.6(3) ?
C13 N4 C12 C11 . . . . -1.0(5) ?
C10 C11 C12 N4 . . . . 2.1(5) ?
C12 N4 C13 C14 . . . . -0.2(5) ?
C11 C10 C14 C13 . . . . 0.8(5) ?
C9 C10 C14 C13 . . . . -178.7(3) ?
N4 C13 C14 C10 . . . . 0.3(5) ?
C20 C15 C16 C17 . . . . 1.4(4) ?
C21 C15 C16 C17 . . . . -177.0(3) ?
C20 C15 C16 S3 . . . . -177.1(2) ?
C21 C15 C16 S3 . . . . 4.5(4) ?
S4 S3 C16 C17 . . . . -20.3(3) ?
S4 S3 C16 C15 . . . . 158.2(2) ?
C15 C16 C17 C18 . . . . -0.6(4) ?
S3 C16 C17 C18 . . . . 177.9(2) ?
C16 C17 C18 C19 . . . . -0.5(5) ?
C17 C18 C19 C20 . . . . 0.7(5) ?
C18 C19 C20 C15 . . . . 0.1(5) ?
C16 C15 C20 C19 . . . . -1.2(5) ?
C21 C15 C20 C19 . . . . 177.3(3) ?
C20 C15 C21 O1 . . . . -157.7(3) ?
C16 C15 C21 O1 . . . . 20.7(4) ?
C20 C15 C21 O2 . . . . 20.7(4) ?
C16 C15 C21 O2 . . . . -160.9(3) ?
S3 S4 C22 C27 . . . . -3.0(3) ?
S3 S4 C22 C23 . . . . 177.0(2) ?
C27 C22 C23 C24 . . . . 0.8(4) ?
S4 C22 C23 C24 . . . . -179.2(2) ?
C27 C22 C23 C28 . . . . -176.5(3) ?
S4 C22 C23 C28 . . . . 3.5(4) ?
C22 C23 C24 C25 . . . . -1.2(4) ?
C28 C23 C24 C25 . . . . 176.1(3) ?
C23 C24 C25 C26 . . . . 0.3(5) ?
C24 C25 C26 C27 . . . . 1.1(5) ?
C23 C22 C27 C26 . . . . 0.6(5) ?
S4 C22 C27 C26 . . . . -179.5(3) ?
C25 C26 C27 C22 . . . . -1.5(5) ?
C24 C23 C28 O3 . . . . -175.5(3) ?
C22 C23 C28 O3 . . . . 1.7(4) ?
C24 C23 C28 O4 . . . . 3.9(4) ?
C22 C23 C28 O4 . . . . -178.8(3) ?
loop_
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1 ChemSpider 30656256
