#------------------------------------------------------------------------------
#$Date: 2022-07-01 10:42:22 +0300 (Fri, 01 Jul 2022) $
#$Revision: 276477 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/56/8105606.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_8105606
loop_
_publ_author_name
'Xing, Ai-Ping'
'Zeng, Dai'
'Zhang, Shu-Ling'
'Guo, Da-Feng'
'Chu, Yi-Xin'
_publ_section_title
;
 Crystal structure of
 3-(benzo[d]thiazol-2-ylamino)isobenzofuran-1(3H)-one, C15H10N2O2S
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              247
_journal_page_last               248
_journal_paper_doi               10.1515/ncrs-2018-0285
_journal_volume                  234
_journal_year                    2019
_chemical_formula_moiety         'C15 H10 N2 O2 S'
_chemical_formula_sum            'C15 H10 N2 O2 S'
_chemical_formula_weight         282.31
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 112.302(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.7988(7)
_cell_length_b                   15.7684(10)
_cell_length_c                   8.5906(6)
_cell_measurement_reflns_used    1671
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      68.7160
_cell_measurement_theta_min      5.2440
_cell_volume                     1353.38(17)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -108.00  -32.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  178.0000 -120.0000 76

#__ type_ start__ end____ width___ exp.time_
  2 omega -103.00   -5.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  -77.0000 -150.0000 98

#__ type_ start__ end____ width___ exp.time_
  3 omega  -11.00   28.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000   37.0000 -180.0000 39

#__ type_ start__ end____ width___ exp.time_
  4 omega   40.00   77.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -99.0000  120.0000 37

#__ type_ start__ end____ width___ exp.time_
  5 omega   61.00   87.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  178.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
  6 omega   20.00  102.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   57.0000   60.0000 82

#__ type_ start__ end____ width___ exp.time_
  7 omega   16.00   87.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   37.0000  -90.0000 71

#__ type_ start__ end____ width___ exp.time_
  8 omega   55.00   81.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  150.0000 26

#__ type_ start__ end____ width___ exp.time_
  9 omega   38.00   91.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  120.0000 53

#__ type_ start__ end____ width___ exp.time_
 10 omega   69.00  109.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000   30.0000 40

#__ type_ start__ end____ width___ exp.time_
 11 omega   93.00  172.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000 -150.0000 79

#__ type_ start__ end____ width___ exp.time_
 12 omega   97.00  125.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000 -120.0000 28

#__ type_ start__ end____ width___ exp.time_
 13 omega   38.00  106.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  -90.0000 68

#__ type_ start__ end____ width___ exp.time_
 14 omega   44.00  124.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000   30.0000 80

#__ type_ start__ end____ width___ exp.time_
 15 omega   69.00  145.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -15.0000    0.0000 76

#__ type_ start__ end____ width___ exp.time_
 16 omega  -63.00  -37.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  178.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
 17 omega  -96.00  -70.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  -77.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
 18 omega -106.00  -77.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  178.0000   90.0000 29

#__ type_ start__ end____ width___ exp.time_
 19 omega   66.00   99.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  178.0000  120.0000 33

#__ type_ start__ end____ width___ exp.time_
 20 omega    6.00   51.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734    0.0000  -60.0000 45

#__ type_ start__ end____ width___ exp.time_
 21 omega   46.00   72.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -99.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
 22 omega   83.00  108.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734    0.0000  -60.0000 25

#__ type_ start__ end____ width___ exp.time_
 23 omega   71.00   97.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   57.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
 24 omega   57.00   83.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  178.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
 25 omega   40.00   82.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000    0.0000 42

#__ type_ start__ end____ width___ exp.time_
 26 omega   60.00   86.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  178.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
 27 omega   60.00  102.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  -60.0000 42
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0493641000
_diffrn_orient_matrix_UB_12      0.0922842000
_diffrn_orient_matrix_UB_13      -0.0120811000
_diffrn_orient_matrix_UB_21      -0.1440718000
_diffrn_orient_matrix_UB_22      -0.0318468000
_diffrn_orient_matrix_UB_23      -0.0422589000
_diffrn_orient_matrix_UB_31      0.0247227000
_diffrn_orient_matrix_UB_32      -0.0012517000
_diffrn_orient_matrix_UB_33      0.1886442000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            3447
_diffrn_reflns_point_group_measured_fraction_full 0.673
_diffrn_reflns_point_group_measured_fraction_max 0.655
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.709
_diffrn_reflns_theta_min         5.241
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.151
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75629
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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    1.386
_exptl_crystal_description       prism
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.220
_refine_diff_density_min         -0.161
_refine_diff_density_rms         0.036
_refine_ls_abs_structure_details
;
 Flack x determined using 379 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.020(19)
_refine_ls_extinction_coef       0.0020(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   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         1706
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0353
_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)+(0.0458P)²+0.2738P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.0922
_reflns_Friedel_coverage         0.335
_reflns_Friedel_fraction_full    0.345
_reflns_Friedel_fraction_max     0.330
_reflns_number_gt                1603
_reflns_number_total             1706
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2018-0285_suppl.cif
_cod_data_source_block           2
_cod_database_code               8105606
_chemical_oxdiff_formula         C15H15O3N
_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   0.814
_shelx_estimated_absorpt_t_min   0.698
_reflns_odcompleteness_completeness 100.00
_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 N(H) groups
2.a Ternary CH refined with riding coordinates:
 C8(H8)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C12(H12), C13(H13), C14(H14), C15(H15), N1(H1A)
;
loop_
_space_group_symop_operation_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'
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
C1 C 0.7922(5) 0.3605(4) 0.7295(6) 0.0639(13) Uani 1 1 d . . . . .
H1 H 0.8027 0.3021 0.7429 0.077 Uiso 1 1 calc R . . . .
C2 C 0.8789(4) 0.4153(4) 0.8440(6) 0.0713(15) Uani 1 1 d . . . . .
H2 H 0.9500 0.3936 0.9353 0.086 Uiso 1 1 calc R . . . .
C3 C 0.8619(4) 0.5021(4) 0.8253(6) 0.0665(14) Uani 1 1 d . . . . .
H3 H 0.9215 0.5380 0.9046 0.080 Uiso 1 1 calc R . . . .
C4 C 0.7576(4) 0.5365(3) 0.6904(6) 0.0559(11) Uani 1 1 d . . . . .
H4 H 0.7462 0.5949 0.6778 0.067 Uiso 1 1 calc R . . . .
C5 C 0.6705(4) 0.4814(3) 0.5748(5) 0.0443(9) Uani 1 1 d . . . . .
C6 C 0.6883(4) 0.3954(3) 0.5931(5) 0.0481(9) Uani 1 1 d . . . . .
C7 C 0.5831(4) 0.3537(3) 0.4510(5) 0.0501(10) Uani 1 1 d . . . . .
C8 C 0.5522(4) 0.4994(3) 0.4179(5) 0.0429(9) Uani 1 1 d . . . . .
H8 H 0.5803 0.5329 0.3409 0.051 Uiso 1 1 calc R . . . .
C9 C 0.3476(4) 0.5770(2) 0.3104(4) 0.0406(9) Uani 1 1 d . . . . .
C10 C 0.2340(4) 0.6234(2) 0.0541(5) 0.0427(9) Uani 1 1 d . . . . .
C11 C 0.1554(4) 0.6598(3) 0.1326(5) 0.0462(9) Uani 1 1 d . . . . .
C12 C 0.0439(4) 0.7088(3) 0.0446(6) 0.0587(12) Uani 1 1 d . . . . .
H12 H -0.0084 0.7325 0.0979 0.070 Uiso 1 1 calc R . . . .
C13 C 0.0138(5) 0.7210(3) -0.1238(6) 0.0636(13) Uani 1 1 d . . . . .
H13 H -0.0600 0.7540 -0.1855 0.076 Uiso 1 1 calc R . . . .
C14 C 0.0910(5) 0.6852(3) -0.2041(6) 0.0605(12) Uani 1 1 d . . . . .
H14 H 0.0682 0.6943 -0.3186 0.073 Uiso 1 1 calc R . . . .
C15 C 0.2013(5) 0.6363(3) -0.1158(5) 0.0530(11) Uani 1 1 d . . . . .
H15 H 0.2529 0.6124 -0.1699 0.064 Uiso 1 1 calc R . . . .
N1 N 0.4476(3) 0.5415(2) 0.4453(4) 0.0454(8) Uani 1 1 d . . . . .
H1A H 0.4464 0.5448 0.5446 0.054 Uiso 1 1 calc R . . . .
N2 N 0.3427(3) 0.5755(2) 0.1591(4) 0.0433(8) Uani 1 1 d . . . . .
O1 O 0.5088(3) 0.41494(18) 0.3457(3) 0.0512(7) Uani 1 1 d . . . . .
O2 O 0.5589(4) 0.2798(2) 0.4199(4) 0.0729(10) Uani 1 1 d . . . . .
S1 S 0.22070(10) 0.63302(7) 0.34644(12) 0.0536(3) Uani 1 1 d . . . . .
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
C2 C1 H1 121.1 . .
C2 C1 C6 117.9(5) . .
C6 C1 H1 121.1 . .
C1 C2 H2 119.5 . .
C1 C2 C3 121.0(4) . .
C3 C2 H2 119.5 . .
C2 C3 H3 119.5 . .
C2 C3 C4 121.0(5) . .
C4 C3 H3 119.5 . .
C3 C4 H4 121.0 . .
C3 C4 C5 118.0(5) . .
C5 C4 H4 121.0 . .
C4 C5 C8 130.1(4) . .
C6 C5 C4 120.8(4) . .
C6 C5 C8 109.1(4) . .
C1 C6 C7 130.2(4) . .
C5 C6 C1 121.3(4) . .
C5 C6 C7 108.4(4) . .
O1 C7 C6 108.1(3) . .
O2 C7 C6 130.7(4) . .
O2 C7 O1 121.2(4) . .
C5 C8 H8 109.5 . .
N1 C8 C5 114.0(3) . .
N1 C8 H8 109.5 . .
N1 C8 O1 110.5(3) . .
O1 C8 C5 103.6(3) . .
O1 C8 H8 109.5 . .
N1 C9 S1 118.4(3) . .
N2 C9 N1 124.6(3) . .
N2 C9 S1 117.0(3) . .
C11 C10 N2 115.3(3) . .
C15 C10 C11 119.5(4) . .
C15 C10 N2 125.2(4) . .
C10 C11 S1 109.4(3) . .
C12 C11 C10 121.9(4) . .
C12 C11 S1 128.8(3) . .
C11 C12 H12 121.2 . .
C13 C12 C11 117.5(4) . .
C13 C12 H12 121.2 . .
C12 C13 H13 119.3 . .
C12 C13 C14 121.4(4) . .
C14 C13 H13 119.3 . .
C13 C14 H14 119.7 . .
C15 C14 C13 120.7(4) . .
C15 C14 H14 119.7 . .
C10 C15 H15 120.5 . .
C14 C15 C10 119.0(4) . .
C14 C15 H15 120.5 . .
C8 N1 H1A 120.7 . .
C9 N1 C8 118.5(3) . .
C9 N1 H1A 120.7 . .
C9 N2 C10 110.2(3) . .
C7 O1 C8 110.5(3) . .
C11 S1 C9 88.12(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 H1 0.9300 .
C1 C2 1.375(7) .
C1 C6 1.391(6) .
C2 H2 0.9300 .
C2 C3 1.382(7) .
C3 H3 0.9300 .
C3 C4 1.384(6) .
C4 H4 0.9300 .
C4 C5 1.384(6) .
C5 C6 1.371(6) .
C5 C8 1.491(5) .
C6 C7 1.469(6) .
C7 O1 1.358(5) .
C7 O2 1.202(5) .
C8 H8 0.9800 .
C8 N1 1.404(5) .
C8 O1 1.470(5) .
C9 N1 1.368(4) .
C9 N2 1.281(5) .
C9 S1 1.754(4) .
C10 C11 1.392(5) .
C10 C15 1.381(6) .
C10 N2 1.399(5) .
C11 C12 1.388(5) .
C11 S1 1.752(4) .
C12 H12 0.9300 .
C12 C13 1.370(6) .
C13 H13 0.9300 .
C13 C14 1.388(7) .
C14 H14 0.9300 .
C14 C15 1.379(6) .
C15 H15 0.9300 .
N1 H1A 0.8600 .
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
C1 C2 C3 C4 -0.3(8) . . . .
C1 C6 C7 O1 -177.1(4) . . . .
C1 C6 C7 O2 2.1(8) . . . .
C2 C1 C6 C5 -1.5(7) . . . .
C2 C1 C6 C7 178.8(4) . . . .
C2 C3 C4 C5 0.1(7) . . . .
C3 C4 C5 C6 -0.6(6) . . . .
C3 C4 C5 C8 -178.9(4) . . . .
C4 C5 C6 C1 1.4(7) . . . .
C4 C5 C6 C7 -178.9(4) . . . .
C4 C5 C8 N1 -63.8(6) . . . .
C4 C5 C8 O1 176.0(4) . . . .
C5 C6 C7 O1 3.3(5) . . . .
C5 C6 C7 O2 -177.6(5) . . . .
C5 C8 N1 C9 166.2(3) . . . .
C5 C8 O1 C7 4.6(4) . . . .
C6 C1 C2 C3 1.0(7) . . . .
C6 C5 C8 N1 117.7(4) . . . .
C6 C5 C8 O1 -2.5(4) . . . .
C6 C7 O1 C8 -4.9(4) . . . .
C8 C5 C6 C1 180.0(4) . . . .
C8 C5 C6 C7 -0.3(4) . . . .
C10 C11 C12 C13 -0.5(7) . . . .
C10 C11 S1 C9 0.6(3) . . . .
C11 C10 C15 C14 0.1(6) . . . .
C11 C10 N2 C9 -1.2(5) . . . .
C11 C12 C13 C14 0.5(8) . . . .
C12 C11 S1 C9 -179.4(4) . . . .
C12 C13 C14 C15 -0.3(8) . . . .
C13 C14 C15 C10 0.0(7) . . . .
C15 C10 C11 C12 0.2(6) . . . .
C15 C10 C11 S1 -179.8(3) . . . .
C15 C10 N2 C9 178.8(4) . . . .
N1 C8 O1 C7 -117.9(3) . . . .
N1 C9 N2 C10 -175.0(4) . . . .
N1 C9 S1 C11 175.6(3) . . . .
N2 C9 N1 C8 -0.7(6) . . . .
N2 C9 S1 C11 -1.5(3) . . . .
N2 C10 C11 C12 -179.8(4) . . . .
N2 C10 C11 S1 0.2(4) . . . .
N2 C10 C15 C14 -179.9(4) . . . .
O1 C8 N1 C9 -77.6(4) . . . .
O2 C7 O1 C8 175.9(4) . . . .
S1 C9 N1 C8 -177.5(3) . . . .
S1 C9 N2 C10 1.8(4) . . . .
S1 C11 C12 C13 179.6(4) . . . .
