#------------------------------------------------------------------------------
#$Date: 2025-10-06 11:00:06 +0300 (Mon, 06 Oct 2025) $
#$Revision: 302547 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/52/1575284.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_1575284
loop_
_publ_author_name
'Pal, Prasanta'
'Bulgarevich, Kirill'
'Hanaki, Ryota'
'Kawabata, Kohsuke'
'Takimiya, Kazuo'
_publ_section_title
;
 Extension of the π-conjugated core of methylchalcogenolated
 polycyclic aromatic hydrocarbons: synthesis and characterization of
 1,4,7,10-tetrakis(methylthio)- and tetramethoxy-coronene.
;
_journal_issue                   34
_journal_name_full               'Chemical science'
_journal_page_first              15368
_journal_page_last               15377
_journal_paper_doi               10.1039/d5sc03215f
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C26 H20 S4'
_chemical_formula_sum            'C26 H20 S4'
_chemical_formula_weight         460.66
_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     dual
_audit_creation_date             2025-02-21
_audit_creation_method
;
Olex2 1.5-ac7-013
(compiled 2025.01.02 svn.rf662f148 for Rigaku Oxford Diffraction, GUI svn.r7109)
;
_audit_update_record
;
2025-04-25 deposited with the CCDC.	2025-07-31 downloaded from the CCDC.
;
_cell_angle_alpha                89.639(2)
_cell_angle_beta                 77.413(2)
_cell_angle_gamma                87.3650(10)
_cell_formula_units_Z            1
_cell_length_a                   5.10100(10)
_cell_length_b                   9.13620(10)
_cell_length_c                   11.3735(2)
_cell_measurement_reflns_used    27264
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      75.8620
_cell_measurement_theta_min      3.9650
_cell_volume                     516.758(15)
_computing_cell_refinement       'CrysAlisPro 1.171.44.94a (Rigaku OD, 2025)'
_computing_data_collection
'CrysAlisPro system (CCD 44.94a 64-bit (release 17-02-2025))'
_computing_data_reduction        'CrysAlisPro 1.171.44.94a (Rigaku OD, 2025)'
_computing_molecular_graphics    'Olex2 1.5-ac7-013 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac7-013 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      300(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -1.00  27.00   0.50    1.20    --   28.00  94.00  69.78   56
  2  ω    -91.00 -23.00   0.50    1.20    --  -48.16 125.00 120.00  136
  3  ω   -119.00 -35.00   0.50    1.20    --  -48.16 -57.00 -90.00  168
  4  ω   -120.00 -40.00   0.50    1.20    --  -48.16 -26.00  16.25  160
  5  ω   -119.00 -27.00   0.50    1.20    --  -48.16 -77.00-180.00  184
  6  ω   -119.00 -27.00   0.50    1.20    --  -48.16 -77.00 -90.00  184
  7  ω   -119.00 -27.00   0.50    1.20    --  -48.16 -77.00-120.00  184
  8  ω   -119.00 -35.00   0.50    1.20    --  -48.16 -57.00 -30.00  168
  9  ω   -119.00 -35.00   0.50    1.20    --  -48.16 -57.00  90.00  168
 10  ω   -119.00 -35.00   0.50    1.20    --  -48.16 -57.00   0.00  168
 11  ω    -23.00  96.00   0.50    1.20    --   48.16   0.00  90.00  238
 12  ω     36.00 119.00   0.50    1.20    --   48.16  57.00  30.00  166
 13  ω     17.00  92.00   0.50    1.20    --   48.16-125.00-180.00  150
 14  ω     41.00 120.00   0.50    1.20    --   48.16  37.00-180.00  158
 15  ω    -23.00  96.00   0.50    1.20    --   48.16   0.00  90.00  238
 16  ω     36.00 119.00   0.50    1.20    --   48.16  57.00-180.00  166
 17  ω     41.00 120.00   0.50    1.20    --   48.16  37.00-180.00  158
 18  ω     28.00 119.00   0.50    1.20    --   48.16  77.00 -30.00  182
 19  ω     41.00 120.00   0.50    1.20    --   48.16  37.00  60.00  158
 20  ω     33.00 124.00   0.50    1.20    --   52.00  74.00 131.36  182
 21  ω     31.00 124.00   0.50    1.20    --   52.00  78.00  82.32  186
 22  ω     31.00 124.00   0.50    1.20    --   52.00  78.00  82.32  186
 23  ω     38.00 128.00   0.50    1.20    --   56.00  72.00  64.27  180
 24  ω     39.00 131.00   0.50    1.20    --   60.00  78.00  34.40  184
 25  ω   -136.00 -48.00   0.50    1.20    --  -64.00 -64.00  79.79  176
 26  ω     44.00 136.00   0.50    1.20    --   64.00  76.00-166.48  184
 27  ω   -139.00 -53.00   0.50    1.20    --  -68.00 -63.00-115.12  172
 28  ω   -139.00 -52.00   0.50    1.20    --  -68.00 -65.00 110.66  174
 29  ω   -139.00 -53.00   0.50    1.20    --  -68.00 -63.00  41.19  172
 30  ω   -139.00 -54.00   0.50    1.20    --  -68.00 -61.00-102.87  170
 31  ω   -139.00 -53.00   0.50    1.20    --  -68.00 -63.00-127.37  172
 32  ω   -144.00 -58.00   0.50    1.20    --  -72.00 -61.00-146.67  172
 33  ω   -144.00 -59.00   0.50    1.20    --  -72.00 -58.00 -65.96  170
 34  ω   -144.00 -55.00   0.50    1.20    --  -72.00 -69.00 -16.43  178
 35  ω   -148.00 -62.00   0.50    1.20    --  -76.00 -61.00 -84.22  172
 36  ω   -148.00 -62.00   0.50    1.20    --  -76.00 -59.00-157.64  172
 37  ω   -148.00 -62.00   0.50    1.20    --  -76.00 -61.00-131.13  172
 38  ω   -148.00 -60.00   0.50    1.20    --  -76.00 -66.00 136.87  176
 39  ω   -148.00 -63.00   0.50    1.20    --  -76.00 -58.00  64.62  170
 40  ω   -148.00 -63.00   0.50    1.20    --  -76.00 -56.00-174.46  170
 41  ω   -148.00 -61.00   0.50    1.20    --  -76.00 -63.00   8.93  174
 42  ω   -152.00 -66.00   0.50    4.00    --  -80.00 -60.00  31.59  172
 43  ω   -152.00 -65.00   0.50    4.00    --  -80.00 -62.00-138.05  174
 44  ω   -152.00 -67.00   0.50    4.00    --  -80.00 -58.00  47.66  170
 45  ω   -152.00 -66.00   0.50    4.00    --  -80.00 -60.00 -73.52  172
 46  ω   -156.00 -70.00   0.50    4.00    --  -84.00 -60.00 119.53  172
 47  ω   -156.00 -64.00   0.50    4.00    --  -84.00 -75.00 -11.35  184
 48  ω   -156.00 -71.00   0.50    4.00    --  -84.00 -57.00 106.46  170
 49  ω   -156.00 -65.00   0.50    4.00    --  -84.00 -72.00  -0.02  182
 50  ω   -156.00 -68.00   0.50    4.00    --  -84.00 -65.00   2.43  176
 51  ω   -156.00 -70.00   0.50    4.00    --  -84.00 -60.00-145.57  172
 52  ω   -156.00 -70.00   0.50    4.00    --  -84.00 -60.00-145.57  172
 53  ω   -156.00 -70.00   0.50    4.00    --  -84.00 -60.00  26.78  172
 54  ω   -156.00 -70.00   0.50    4.00    --  -84.00 -60.00 119.53  172
 55  ω   -156.00 -70.00   0.50    4.00    --  -84.00 -60.00 -63.83  172
 56  ω   -160.00 -69.00   0.50    4.00    --  -88.00 -73.00 168.42  182
 57  ω   -160.00 -69.00   0.50    4.00    --  -88.00 -73.00 168.42  182
 58  ω   -160.00 -73.00   0.50    4.00    --  -88.00 -62.00 -75.77  174
 59  ω   -160.00 -75.00   0.50    4.00    --  -88.00 -58.00-163.43  170
 60  ω   -160.00 -75.00   0.50    4.00    --  -88.00 -56.00  96.85  170
 61  ω   -164.00 -76.00   0.50    4.00    --  -92.00 -65.00-109.03  176
 62  ω   -164.00 -77.00   0.50    4.00    --  -92.00 -63.00 -67.21  174
 63  ω   -164.00 -77.00   0.50    4.00    --  -92.00 -63.00 -67.21  174
 64  ω   -164.00 -72.00   0.50    4.00    --  -92.00 -74.00   8.40  184
 65  ω   -164.00 -72.00   0.50    4.00    --  -92.00 -74.00   8.40  184
 66  ω   -164.00 -76.00   0.50    4.00    --  -92.00 -65.00-109.03  176
 67  ω   -169.00 -83.00   0.50    4.00    --  -97.00 -59.00 -35.92  172
 68  ω   -169.00 -83.00   0.50    4.00    --  -97.00 -59.00 -35.92  172
 69  ω   -108.00 -25.00   0.50    4.00    --  -97.00  77.00 120.00  166
 70  ω   -169.00 -76.00   0.50    4.00    --  -97.00 -77.00-120.00  186
 71  ω   -169.00 -81.00   0.50    4.00    --  -97.00 -64.00-156.72  176
 72  ω   -169.00 -81.00   0.50    4.00    --  -97.00 -64.00-156.72  176
 73  ω   -169.00 -83.00   0.50    4.00    --  -97.00 -60.00  53.30  172
 74  ω   -169.00 -83.00   0.50    4.00    --  -97.00 -60.00  53.30  172
 75  ω   -167.00 -91.00   0.50    4.00    --  -97.00 -99.00   0.00  152
 76  ω   -169.00 -84.00   0.50    4.00    --  -97.00 -57.00  90.00  170
 77  ω   -169.00 -84.00   0.50    4.00    --  -97.00 -57.00  90.00  170
 78  ω   -169.00 -81.00   0.50    4.00    --  -97.00 -64.00  29.71  176
 79  ω   -169.00 -81.00   0.50    4.00    --  -97.00 -64.00  29.71  176
 80  ω    -68.00 -25.00   0.50    4.00    --  -97.00  57.00  30.00   86
 81  ω   -111.00 -28.00   0.50    4.00    --  -97.00 125.00-180.00  166
 82  ω   -169.00 -80.00   0.50    4.00    --  -97.00 -68.00 -77.16  178
 83  ω   -169.00 -76.00   0.50    4.00    --  -97.00 -77.00-120.00  186
 84  ω   -169.00 -80.00   0.50    4.00    --  -97.00 -68.00 -77.16  178
 85  ω   -169.00 -76.00   0.50    4.00    --  -97.00 -77.00-150.00  186
 86  ω   -169.00 -78.00   0.50    4.00    --  -97.00 -73.00 164.01  182
 87  ω   -169.00 -78.00   0.50    4.00    --  -97.00 -73.00 164.01  182
 88  ω     84.00 175.00   0.50    4.00    --  104.77  77.00  60.00  182
 89  ω     36.00 111.00   0.50    4.00    --  104.77-125.00 -60.00  150
 90  ω     36.00 111.00   0.50    4.00    --  104.77-125.00-180.00  150
 91  ω     84.00 175.00   0.50    4.00    --  104.77  77.00 120.00  182
 92  ω     35.00 106.00   0.50    4.00    --  104.77 -99.00   0.00  142
 93  ω     33.00  64.00   0.50    4.00    --  104.77 -57.00 150.00   62
 94  ω     35.00 106.00   0.50    4.00    --  104.77 -99.00 -90.00  142
 95  ω     35.00 106.00   0.50    4.00    --  104.77 -99.00  60.00  142
 96  ω     35.00 106.00   0.50    4.00    --  104.77 -99.00  60.00  142
 97  ω     33.00 104.00   0.50    4.00    --  104.77 -77.00 -90.00  142
 98  ω     33.00 104.00   0.50    4.00    --  104.77 -77.00 -90.00  142
 99  ω    -23.00  96.00   0.50    1.20    --   48.16   0.00-150.00  238
100  ω    -23.00  96.00   0.50    1.20    --   48.16   0.00-180.00  238
101  ω    -23.00  81.00   0.50    1.20    --   48.16   0.00-120.00  208
102  ω     28.00 119.00   0.50    1.20    --   48.16  77.00 -60.00  182
103  ω     37.00 128.00   0.50    1.20    --   56.00  73.00 170.18  182
104  ω     38.00 128.00   0.50    1.20    --   56.00  70.00 161.78  180
105  ω     39.00 131.00   0.50    1.20    --   60.00  78.00-168.33  184
106  ω   -136.00 -46.00   0.50    1.20    --  -64.00 -70.00 123.47  180
107  ω   -139.00 -51.00   0.50    1.20    --  -68.00 -67.00 130.86  176
108  ω   -144.00 -55.00   0.50    1.20    --  -72.00 -67.00  -3.17  178
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, SynergyCustom DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0741617000
_diffrn_orient_matrix_UB_12      0.0011225000
_diffrn_orient_matrix_UB_13      0.1387536000
_diffrn_orient_matrix_UB_21      0.0841649000
_diffrn_orient_matrix_UB_22      -0.1640314000
_diffrn_orient_matrix_UB_23      0.0011035000
_diffrn_orient_matrix_UB_31      0.2887488000
_diffrn_orient_matrix_UB_32      0.0398250000
_diffrn_orient_matrix_UB_33      0.0028778000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            36569
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.937
_diffrn_reflns_theta_min         3.983
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.302
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33589
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.44.94a (Rigaku Oxford Diffraction, 2025)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_description       plate
_exptl_crystal_F_000             240
_refine_diff_density_max         0.558
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         2065
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0752
_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)+(0.0723P)²+1.6014P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2078
_refine_ls_wR_factor_ref         0.2086
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1967
_reflns_number_total             2065
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc03215f2.cif
_cod_data_source_block           250220_mt-benzoperylene_plate_300k
_cod_depositor_comments
'Adding full bibliography for 1575279--1575293.cif.'
_cod_database_code               1575284
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         CHS
_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.
;
_diffrn_oxdiff_digest_hkl
;
43e8d28cdd56a1328f9ba05f4a45ac5f93d211
;
_diffrn_oxdiff_digest_od_ed
;

;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H10(0.5) H3(0.5) C14(0.5) H14(0.5) C2(0.5) H2(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C9(H9), C3(H3), C8(H8), C14(H14), C2(H2)
3.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C16(H16A,H16B,H16C)
;
_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 2.154
_oxdiff_exptl_absorpt_empirical_full_min 0.619
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
S12 S 0.4067(3) 0.83407(14) 0.24944(11) 0.0565(4) Uani 1 1 d . . . . .
S15 S 0.4784(3) 0.70644(19) 0.93843(12) 0.0723(5) Uani 1 1 d . . . . .
C6 C 0.7826(8) 0.6027(5) 0.5364(4) 0.0403(9) Uani 1 1 d . . . . .
C10 C 0.7481(9) 0.6405(5) 0.3270(4) 0.0425(10) Uani 1 1 d . . . . .
H10 H 0.805093 0.617683 0.245618 0.051 Uiso 0.5 1 calc R U P A 2
C1 C 0.9023(9) 0.5354(5) 0.6255(4) 0.0407(9) Uani 1 1 d . . . . .
C7 C 0.5628(9) 0.7055(5) 0.5727(4) 0.0424(10) Uani 1 1 d . . . . .
C9 C 0.4439(9) 0.7765(5) 0.4845(4) 0.0460(10) Uani 1 1 d . . . . .
H9 H 0.302109 0.845154 0.508514 0.055 Uiso 1 1 calc R U . . .
C11 C 0.5337(9) 0.7458(5) 0.3661(4) 0.0422(10) Uani 1 1 d . . . . .
C5 C 0.8734(9) 0.5710(5) 0.4119(4) 0.0409(9) Uani 1 1 d . . . . .
C3 C 0.8064(10) 0.5695(5) 0.7464(4) 0.0460(10) Uani 1 1 d . . . . .
H3 H 0.887556 0.525533 0.804180 0.055 Uiso 0.5 1 calc R U P B 2
C4 C 0.5838(10) 0.6718(5) 0.7824(4) 0.0480(11) Uani 1 1 d . . . . .
C8 C 0.4653(9) 0.7371(5) 0.6966(4) 0.0478(11) Uani 1 1 d . . . . .
H8 H 0.318932 0.802963 0.720335 0.057 Uiso 1 1 calc R U . . .
C13 C 0.1352(11) 0.9520(6) 0.3278(5) 0.0602(14) Uani 1 1 d . . . . .
H13A H 0.041984 0.996687 0.271059 0.090 Uiso 1 1 calc R U . . .
H13B H 0.205118 1.026859 0.369654 0.090 Uiso 1 1 calc R U . . .
H13C H 0.012893 0.895759 0.384728 0.090 Uiso 1 1 calc R U . . .
C16 C 0.2110(13) 0.8430(8) 0.9483(6) 0.0743(18) Uani 1 1 d . . . . .
H16A H 0.277965 0.928014 0.903661 0.111 Uiso 1 1 calc R U . . .
H16B H 0.141819 0.869502 1.031203 0.111 Uiso 1 1 calc R U . . .
H16C H 0.070052 0.804721 0.915440 0.111 Uiso 1 1 calc R U . . .
C14 C 0.8436(19) 0.5998(11) 0.2064(8) 0.046(2) Uani 0.5 1 d . . P C 1
H14 H 0.759418 0.641723 0.148727 0.056 Uiso 0.5 1 calc R U P C 1
C2 C 0.9456(19) 0.4984(10) 0.8306(8) 0.046(2) Uani 0.5 1 d . . P D 1
H2 H 0.889758 0.520338 0.912227 0.055 Uiso 0.5 1 calc R U P 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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D5SC03215F 2025
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
C11 S12 C13 104.0(2) . . ?
C4 S15 C16 103.7(3) . . ?
C1 C6 C7 119.0(4) . . ?
C1 C6 C5 122.4(4) . . ?
C5 C6 C7 118.6(4) . . ?
C5 C10 C11 119.6(4) . . ?
C14 C10 C11 123.4(6) . . ?
C14 C10 C5 116.9(5) . . ?
C6 C1 C5 118.9(4) . 2_766 ?
C3 C1 C6 120.5(4) . . ?
C3 C1 C5 120.6(4) . 2_766 ?
C6 C7 C9 119.8(4) . . ?
C8 C7 C6 119.7(4) . . ?
C8 C7 C9 120.5(4) . . ?
C11 C9 C7 121.0(4) . . ?
C10 C11 S12 115.2(4) . . ?
C9 C11 S12 124.1(3) . . ?
C9 C11 C10 120.7(4) . . ?
C6 C5 C1 118.7(4) . 2_766 ?
C10 C5 C6 120.3(4) . . ?
C10 C5 C1 121.0(4) . 2_766 ?
C1 C3 C4 120.3(4) . . ?
C1 C3 C2 116.6(5) . . ?
C4 C3 C2 123.1(5) . . ?
C3 C4 S15 116.3(4) . . ?
C8 C4 S15 124.0(3) . . ?
C8 C4 C3 119.7(4) . . ?
C4 C8 C7 120.9(4) . . ?
C2 C14 C10 123.0(8) 2_766 . ?
C14 C2 C3 121.8(8) 2_766 . ?
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
S12 C11 1.773(5) . ?
S12 C13 1.792(5) . ?
S15 C4 1.764(5) . ?
S15 C16 1.791(6) . ?
C6 C1 1.416(6) . ?
C6 C7 1.420(6) . ?
C6 C5 1.418(6) . ?
C10 C11 1.420(6) . ?
C10 C5 1.403(6) . ?
C10 C14 1.399(10) . ?
C1 C5 1.458(6) 2_766 ?
C1 C3 1.388(6) . ?
C7 C9 1.421(6) . ?
C7 C8 1.415(7) . ?
C9 C11 1.351(7) . ?
C3 C4 1.427(6) . ?
C3 C2 1.445(10) . ?
C4 C8 1.375(7) . ?
C14 C2 1.363(13) 2_766 ?
