#------------------------------------------------------------------------------
#$Date: 2021-11-06 22:42:06 +0200 (Sat, 06 Nov 2021) $
#$Revision: 270505 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/82/7158297.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_7158297
loop_
_publ_author_name
'Bandyopadhyay, Debashruti'
'Thirupathi, Annaram'
'Radhakrishnan, Divya'
'Panigrahi, Adyasha'
'Peruncheralathan, S.'
_publ_section_title
;
 Triflic acid-mediated N-heteroannulation of
 β-anilino-β-(methylthio)acrylonitriles: a facile synthesis of
 4-amino-2-(methylthio)quinolines.
;
_journal_issue                   39
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              8544
_journal_page_last               8553
_journal_paper_doi               10.1039/d1ob01151k
_journal_volume                  19
_journal_year                    2021
_chemical_formula_moiety         'C15 H18 N2 O2 S'
_chemical_formula_sum            'C15 H18 N2 O2 S'
_chemical_formula_weight         290.37
_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
_audit_creation_date             2021-06-12
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2021-06-14 deposited with the CCDC.	2021-09-06 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000(9)
_cell_angle_beta                 93.9407(9)
_cell_angle_gamma                90.0000(10)
_cell_formula_units_Z            4
_cell_length_a                   9.31410(10)
_cell_length_b                   7.60332(10)
_cell_length_c                   20.7811(2)
_cell_measurement_reflns_used    8739
_cell_measurement_temperature    297.4(3)
_cell_measurement_theta_max      74.8940
_cell_measurement_theta_min      4.7700
_cell_volume                     1468.20(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      297.4(3)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -105.00 -35.00   0.50    0.83    --  -38.50 -36.00-168.00  140
  2  ω    -42.00  28.00   0.50    0.83    --  -38.50  36.00 -12.00  140
  3  ω     46.00 116.00   0.50    0.83    --   49.56  36.00 -12.00  140
  4  ω    -17.00  53.00   0.50    0.83    --   49.56 -36.00-168.00  140
  5  ω     36.00 106.00   0.50    3.29    --  102.63 -36.00-168.00  140
  6  ω    100.00 169.00   0.50    3.29    --  102.63  36.00 -12.00  138
  7  ω    -86.00  -6.00   0.50    0.83    --  -38.50 125.00  60.00  160
  8  ω     46.00 116.00   0.50    0.83    --   49.56  38.00 150.00  140
  9  ω    103.00 167.00   0.50    3.29    --  102.63  77.00 -90.00  128
 10  ω     97.00 168.00   0.50    3.29    --  102.63 125.00-120.00  142
 11  ω    103.00 167.00   0.50    3.29    --  102.63  77.00 120.00  128
 12  ω     98.00 167.00   0.50    3.29    --  102.63  45.00  60.00  138
 13  ω     34.00 107.00   0.50    3.29    --  102.63 -94.00  30.00  146
 14  ω     34.00 107.00   0.50    3.29    --  102.63 -94.00 150.00  146
 15  ω     38.00 107.00   0.50    3.29    --  102.63 -45.00 -90.00  138
 16  ω     98.00 167.00   0.50    3.29    --  102.63  45.00 150.00  138
 17  ω     98.00 167.00   0.50    3.29    --  102.63  45.00-150.00  138
 18  ω     43.00  70.00   0.50    3.29    --  102.63 -94.00   0.00   54
 19  ω     64.00 105.00   0.50    3.29    --  102.63 -45.00   0.00   82
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1630217000
_diffrn_orient_matrix_UB_12      0.0358459000
_diffrn_orient_matrix_UB_13      0.0018058000
_diffrn_orient_matrix_UB_21      -0.0228741000
_diffrn_orient_matrix_UB_22      0.1781107000
_diffrn_orient_matrix_UB_23      0.0331185000
_diffrn_orient_matrix_UB_31      0.0196981000
_diffrn_orient_matrix_UB_32      -0.0896956000
_diffrn_orient_matrix_UB_33      0.0664954000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11800
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.421
_diffrn_reflns_theta_min         4.265
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.985
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87723
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_description       needle
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.362
_refine_diff_density_min         -0.191
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       0.0013(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         2960
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0414
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0624P)²+0.4866P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1172
_refine_ls_wR_factor_ref         0.1186
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2769
_reflns_number_total             2960
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ob01151k2.cif
_cod_data_source_block           peru-db-978
_cod_depositor_comments          'Adding full bibliography for 7158297.cif.'
_cod_database_code               7158297
_chemical_oxdiff_formula         'C60 H72 N8 O8 S4 '
_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_max   0.692
_shelx_estimated_absorpt_t_min   0.587
_diffrn_oxdiff_digest_frames
;
01d1cbffb85421faf64b7e7f0ab1b8c28900038a7b5
;
_diffrn_oxdiff_digest_hkl
;
0153dc9a41d032b6b662c2e5fe68df313125c4
;
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C9(H9)
2.c X=CH2 refined with riding coordinates:
 N18(H18A,H18B)
2.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C12(H12A,H12B,H12C), C16(H16A,H16B,
 H16C)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.281
_oxdiff_exptl_absorpt_empirical_full_min 0.676
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_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S11 S 0.32657(5) 0.01019(6) 0.25980(2) 0.05340(17) Uani 1 1 d . . . . .
C5 C 0.39010(16) -0.18519(19) 0.46813(7) 0.0393(3) Uani 1 1 d . . . . .
C10 C 0.49642(15) -0.1815(2) 0.42261(7) 0.0399(3) Uani 1 1 d . . . . .
N1 N 0.47250(13) -0.12110(18) 0.36049(6) 0.0425(3) Uani 1 1 d . . . . .
C4 C 0.24840(16) -0.1270(2) 0.44483(8) 0.0424(3) Uani 1 1 d . . . . .
C2 C 0.34308(16) -0.0720(2) 0.34023(7) 0.0410(3) Uani 1 1 d . . . . .
C3 C 0.22247(16) -0.0773(2) 0.37944(7) 0.0416(3) Uani 1 1 d . . . . .
N18 N 0.14013(16) -0.1245(2) 0.48407(7) 0.0616(4) Uani 1 1 d . . . . .
H18A H 0.0554 -0.0928 0.4695 0.074 Uiso 1 1 calc R . . . .
H18B H 0.1554 -0.1546 0.5239 0.074 Uiso 1 1 calc R . . . .
C7 C 0.57033(19) -0.3035(2) 0.54531(8) 0.0498(4) Uani 1 1 d . . . . .
H7 H 0.5964 -0.3442 0.5867 0.060 Uiso 1 1 calc R . . . .
C9 C 0.63729(17) -0.2414(2) 0.43954(8) 0.0461(4) Uani 1 1 d . . . . .
H9 H 0.7056 -0.2391 0.4089 0.055 Uiso 1 1 calc R . . . .
O14 O 0.05388(13) -0.0358(2) 0.29168(6) 0.0611(4) Uani 1 1 d . . . . .
C8 C 0.67504(18) -0.3026(2) 0.50011(8) 0.0487(4) Uani 1 1 d . . . . .
C6 C 0.43132(18) -0.2475(2) 0.53196(8) 0.0457(4) Uani 1 1 d . . . . .
O17 O -0.02399(15) 0.0015(3) 0.38828(8) 0.0864(6) Uani 1 1 d . . . . .
C13 C 0.07485(18) -0.0323(2) 0.35517(9) 0.0505(4) Uani 1 1 d . . . . .
C19 C 0.3347(2) -0.2584(3) 0.58715(9) 0.0639(5) Uani 1 1 d . . . . .
H19A H 0.3000 -0.1430 0.5967 0.096 Uiso 1 1 calc GR . . . .
H19B H 0.3880 -0.3050 0.6245 0.096 Uiso 1 1 calc GR . . . .
H19C H 0.2547 -0.3341 0.5754 0.096 Uiso 1 1 calc GR . . . .
C20 C 0.8256(2) -0.3673(3) 0.51842(11) 0.0654(5) Uani 1 1 d . . . . .
H20A H 0.8713 -0.2900 0.5501 0.098 Uiso 1 1 calc GR . . . .
H20B H 0.8801 -0.3693 0.4808 0.098 Uiso 1 1 calc GR . . . .
H20C H 0.8213 -0.4838 0.5360 0.098 Uiso 1 1 calc GR . . . .
C15 C -0.0892(2) 0.0070(3) 0.26366(12) 0.0733(6) Uani 1 1 d . . . . .
H15A H -0.1147 0.1262 0.2750 0.088 Uiso 1 1 calc R . . . .
H15B H -0.1597 -0.0726 0.2798 0.088 Uiso 1 1 calc R . . . .
C12 C 0.5123(2) 0.0185(3) 0.24169(10) 0.0582(5) Uani 1 1 d . . . . .
H12A H 0.5196 0.0698 0.1998 0.087 Uiso 1 1 calc GR . . . .
H12B H 0.5511 -0.0985 0.2420 0.087 Uiso 1 1 calc GR . . . .
H12C H 0.5654 0.0886 0.2735 0.087 Uiso 1 1 calc GR . . . .
C16 C -0.0871(3) -0.0101(4) 0.19373(13) 0.0933(9) Uani 1 1 d . . . . .
H16A H -0.1776 0.0284 0.1737 0.140 Uiso 1 1 calc GR . . . .
H16B H -0.0714 -0.1310 0.1828 0.140 Uiso 1 1 calc GR . . . .
H16C H -0.0109 0.0608 0.1788 0.140 Uiso 1 1 calc GR . . . .
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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 S11 C12 100.76(8) . . ?
C10 C5 C4 115.80(14) . . ?
C10 C5 C6 117.95(14) . . ?
C6 C5 C4 126.25(14) . . ?
N1 C10 C5 123.95(13) . . ?
N1 C10 C9 115.48(14) . . ?
C9 C10 C5 120.57(14) . . ?
C2 N1 C10 119.06(13) . . ?
C3 C4 C5 119.71(13) . . ?
N18 C4 C5 120.60(15) . . ?
N18 C4 C3 119.66(14) . . ?
N1 C2 S11 114.95(11) . . ?
N1 C2 C3 123.50(14) . . ?
C3 C2 S11 121.52(11) . . ?
C4 C3 C2 117.70(13) . . ?
C4 C3 C13 119.00(14) . . ?
C2 C3 C13 123.30(14) . . ?
C4 N18 H18A 120.0 . . ?
C4 N18 H18B 120.0 . . ?
H18A N18 H18B 120.0 . . ?
C8 C7 H7 118.2 . . ?
C6 C7 H7 118.2 . . ?
C6 C7 C8 123.63(15) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 C10 121.08(15) . . ?
C8 C9 H9 119.5 . . ?
C13 O14 C15 117.64(16) . . ?
C7 C8 C20 120.48(16) . . ?
C9 C8 C7 118.23(15) . . ?
C9 C8 C20 121.28(17) . . ?
C5 C6 C19 125.82(15) . . ?
C7 C6 C5 118.53(15) . . ?
C7 C6 C19 115.65(15) . . ?
O14 C13 C3 114.08(15) . . ?
O17 C13 C3 125.58(17) . . ?
O17 C13 O14 120.31(16) . . ?
C6 C19 H19A 109.5 . . ?
C6 C19 H19B 109.5 . . ?
C6 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C8 C20 H20A 109.5 . . ?
C8 C20 H20B 109.5 . . ?
C8 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O14 C15 H15A 110.2 . . ?
O14 C15 H15B 110.2 . . ?
O14 C15 C16 107.7(2) . . ?
H15A C15 H15B 108.5 . . ?
C16 C15 H15A 110.2 . . ?
C16 C15 H15B 110.2 . . ?
S11 C12 H12A 109.5 . . ?
S11 C12 H12B 109.5 . . ?
S11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S11 C2 1.7811(16) . ?
S11 C12 1.796(2) . ?
C5 C10 1.416(2) . ?
C5 C4 1.444(2) . ?
C5 C6 1.436(2) . ?
C10 N1 1.374(2) . ?
C10 C9 1.410(2) . ?
N1 C2 1.3038(19) . ?
C4 C3 1.415(2) . ?
C4 N18 1.340(2) . ?
C2 C3 1.433(2) . ?
C3 C13 1.472(2) . ?
N18 H18A 0.8600 . ?
N18 H18B 0.8600 . ?
C7 H7 0.9300 . ?
C7 C8 1.400(2) . ?
C7 C6 1.373(2) . ?
C9 H9 0.9300 . ?
C9 C8 1.365(2) . ?
O14 C13 1.321(2) . ?
O14 C15 1.455(2) . ?
C8 C20 1.510(2) . ?
C6 C19 1.508(2) . ?
O17 C13 1.214(2) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.461(3) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S11 C2 C3 C4 -173.42(12) . . . . ?
S11 C2 C3 C13 6.0(2) . . . . ?
C5 C10 N1 C2 -3.7(2) . . . . ?
C5 C10 C9 C8 -0.6(2) . . . . ?
C5 C4 C3 C2 -5.6(2) . . . . ?
C5 C4 C3 C13 175.01(14) . . . . ?
C10 C5 C4 C3 2.3(2) . . . . ?
C10 C5 C4 N18 -179.70(15) . . . . ?
C10 C5 C6 C7 -1.3(2) . . . . ?
C10 C5 C6 C19 178.94(16) . . . . ?
C10 N1 C2 S11 178.12(11) . . . . ?
C10 N1 C2 C3 0.0(2) . . . . ?
C10 C9 C8 C7 -0.4(2) . . . . ?
C10 C9 C8 C20 179.83(16) . . . . ?
N1 C10 C9 C8 179.20(15) . . . . ?
N1 C2 C3 C4 4.5(2) . . . . ?
N1 C2 C3 C13 -176.04(15) . . . . ?
C4 C5 C10 N1 2.5(2) . . . . ?
C4 C5 C10 C9 -177.77(14) . . . . ?
C4 C5 C6 C7 177.82(15) . . . . ?
C4 C5 C6 C19 -1.9(3) . . . . ?
C4 C3 C13 O14 -162.10(15) . . . . ?
C4 C3 C13 O17 16.0(3) . . . . ?
C2 C3 C13 O14 18.5(2) . . . . ?
C2 C3 C13 O17 -163.44(19) . . . . ?
N18 C4 C3 C2 176.42(15) . . . . ?
N18 C4 C3 C13 -3.0(2) . . . . ?
C9 C10 N1 C2 176.51(14) . . . . ?
C8 C7 C6 C5 0.3(3) . . . . ?
C8 C7 C6 C19 -179.90(17) . . . . ?
C6 C5 C10 N1 -178.32(14) . . . . ?
C6 C5 C10 C9 1.4(2) . . . . ?
C6 C5 C4 C3 -176.84(15) . . . . ?
C6 C5 C4 N18 1.2(2) . . . . ?
C6 C7 C8 C9 0.6(3) . . . . ?
C6 C7 C8 C20 -179.69(17) . . . . ?
C13 O14 C15 C16 -178.5(2) . . . . ?
C15 O14 C13 C3 179.98(17) . . . . ?
C15 O14 C13 O17 1.8(3) . . . . ?
C12 S11 C2 N1 -7.46(15) . . . . ?
C12 S11 C2 C3 170.65(14) . . . . ?
