#------------------------------------------------------------------------------
#$Date: 2025-10-06 10:35:37 +0200 (Mon 06 de Oct de 2025) $
#$Revision: 302595 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/54/1575415.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_1575415
loop_
_publ_author_name
'Dhara, Barun'
'Bulgarevich, Kirill'
'Takimiya, Kazuo'
_publ_section_title
;
 Radical cation salts of
 dinaphtho[2,3-b:2′,3′-f]thieno[3,2-b]thiophene:
 characteristic crystal structures and properties
;
_journal_issue                   38
_journal_name_full               CrystEngComm
_journal_page_first              6333
_journal_page_last               6340
_journal_paper_doi               10.1039/D5CE00680E
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'C22 H12 S2, 0.667(Cl O4), 0.667(C6 H5 Cl)'
_chemical_formula_sum            'C26 H15.33 Cl1.33 O2.67 S2'
_chemical_formula_weight         481.77
_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             2025-02-17
_audit_creation_method
;
Olex2 1.5-ac7-012
(compiled 2024.11.06 svn.r97f918c9 for Rigaku Oxford Diffraction, GUI svn.r7082)
;
_audit_update_record
;
2025-07-06 deposited with the CCDC.	2025-08-13 downloaded from the CCDC.
;
_cell_angle_alpha                101.595(3)
_cell_angle_beta                 107.772(3)
_cell_angle_gamma                101.056(3)
_cell_formula_units_Z            3
_cell_length_a                   10.4433(3)
_cell_length_b                   10.5181(4)
_cell_length_c                   15.7940(5)
_cell_measurement_reflns_used    15721
_cell_measurement_temperature    200
_cell_measurement_theta_max      76.7350
_cell_measurement_theta_min      2.9980
_cell_volume                     1557.65(10)
_computing_cell_refinement       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-ac7-012 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac7-012 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      200
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     34.00 118.00   0.50    0.20    --   47.91-162.00  40.00  168
  2  ω     34.00 137.00   0.50    0.80    --  104.77-162.00  40.00  206
  3  ω     36.00 111.00   0.50    0.80    --  104.77-125.00  30.00  150
  4  ω     35.00 106.00   0.50    0.80    --  104.77 -99.00 120.00  142
  5  ω     35.00 106.00   0.50    0.80    --  104.77 -99.00  60.00  142
  6  ω     35.00 106.00   0.50    0.80    --  104.77 -99.00   0.00  142
  7  ω     12.00  86.00   0.50    0.20    --   47.91-116.00-169.00  148
  8  ω     37.00 109.00   0.50    0.80    --  104.77-116.00-169.00  144
  9  ω     35.00 106.00   0.50    0.80    --  104.77 -99.00-150.00  142
 10  ω     33.00 105.00   0.50    0.80    --  104.77 -77.00-150.00  144
 11  ω    -24.00  24.00   0.50    0.20    --   47.91 -19.00 -90.00   96
 12  ω    -24.00  24.00   0.50    0.20    --   47.91 -19.00 -60.00   96
 13  ω    -24.00  24.00   0.50    0.20    --   47.91 -19.00-180.00   96
 14  ω     33.00  64.00   0.50    0.80    --  104.77 -57.00  30.00   62
 15  ω    -24.00  24.00   0.50    0.20    --   47.91 -19.00  60.00   96
 16  ω     33.00  64.00   0.50    0.80    --  104.77 -57.00 150.00   62
 17  ω     97.00 175.00   0.50    0.80    --  104.77  37.00   0.00  156
 18  ω     82.00 173.00   0.50    0.80    --  104.77 116.00 -81.00  182
 19  ω     51.00 120.00   0.50    0.20    --   47.91 162.00  68.00  138
 20  ω     27.00 120.00   0.50    0.20    --   47.91  77.00  60.00  186
 21  ω   -117.00 -40.00   0.50    0.20    --  -47.91 162.00  68.00  154
 22  ω   -136.00 -40.00   0.50    0.80    --  -97.00 162.00  68.00  192
 23  ω   -109.00 -29.00   0.50    0.80    --  -97.00 116.00 -81.00  160
 24  ω    -86.00 -18.00   0.50    0.20    --  -47.91 116.00 -81.00  136
 25  ω   -109.00 -25.00   0.50    0.80    --  -97.00  77.00 -90.00  168
 26  ω    -68.00 -25.00   0.50    0.80    --  -97.00  57.00 -90.00   86
 27  ω    -28.00  26.00   0.50    0.20    --  -47.91  19.00 -60.00  108
 28  ω    -68.00 -25.00   0.50    0.80    --  -97.00  57.00  60.00   86
 29  ω   -109.00 -25.00   0.50    0.80    --  -97.00  77.00 120.00  168
 30  ω    -68.00 -25.00   0.50    0.80    --  -97.00  57.00 120.00   86
 31  ω   -169.00 -89.00   0.50    0.80    --  -97.00 -37.00 150.00  160
 32  ω   -169.00 -89.00   0.50    0.80    --  -97.00 -37.00  30.00  160
 33  ω   -170.00 -89.00   0.50    0.80    --  -97.00 -19.00 -90.00  162
 34  ω   -170.00 -89.00   0.50    0.80    --  -97.00 -19.00-120.00  162
 35  ω   -167.00 -91.00   0.50    0.80    --  -97.00 -99.00-120.00  152
 36  ω   -156.00 -57.00   0.50    0.80    --  -97.00-162.00  40.00  198
 37  ω   -120.00 -57.00   0.50    0.20    --  -47.91-162.00  40.00  126
 38  ω   -165.00 -88.00   0.50    0.80    --  -97.00-116.00-169.00  154
 39  ω   -120.00 -35.00   0.50    0.20    --  -47.91 -57.00-150.00  170
 40  ω   -120.00 -35.00   0.50    0.20    --  -47.91 -57.00 -30.00  170
 41  ω   -120.00 -27.00   0.50    0.20    --  -47.91 -77.00 -60.00  186
 42  ω   -120.00 -27.00   0.50    0.20    --  -47.91 -77.00  60.00  186
 43  ω   -120.00 -27.00   0.50    0.20    --  -47.91 -77.00 150.00  186
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0898774000
_diffrn_orient_matrix_UB_12      -0.0112169000
_diffrn_orient_matrix_UB_13      -0.0610358000
_diffrn_orient_matrix_UB_21      -0.1326361000
_diffrn_orient_matrix_UB_22      -0.0744148000
_diffrn_orient_matrix_UB_23      -0.0855431000
_diffrn_orient_matrix_UB_31      -0.0152887000
_diffrn_orient_matrix_UB_32      0.1359026000
_diffrn_orient_matrix_UB_33      -0.0180342000
_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  0.0880
_diffrn_reflns_av_unetI/netI     0.0495
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.931
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            33470
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.931
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.821
_diffrn_reflns_theta_min         3.058
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.125
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66481
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_description       needle
_exptl_crystal_F_000             742
_refine_diff_density_max         1.524
_refine_diff_density_min         -0.749
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         6198
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0922
_refine_ls_R_factor_gt           0.0787
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1412P)²+2.0076P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2179
_refine_ls_wR_factor_ref         0.2347
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4970
_reflns_number_total             6198
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce00680e2.cif
_cod_data_source_block           dntt-clo4-200k
_cod_depositor_comments
'Adding full bibliography for 1575411--1575428.cif.'
_cod_database_code               1575415
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H O Cl S'
_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
;
016d4a918852ab0c2761ad73978c36a08ab57b
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 Cl37-O39 \\sim Cl37-O39A
 with sigma of 0.02
 Cl37-O40 \\sim Cl37-O40A
 with sigma of 0.02
 Cl37-O41 \\sim Cl37-O41A
 with sigma of 0.02
 Cl37-O38 \\sim Cl37-O38A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O39A) = Uanis(O40) = Uanis(O40A) = Uanis(O41) = Uanis(O38) = Uanis(O41A)
= Uanis(O39)
4. Others
 Sof(O40A)=Sof(O41A)=Sof(O39A)=1-FVAR(1)
 Sof(O39)=Sof(O40)=Sof(O41)=FVAR(1)
 Sof(O38A)=1-FVAR(2)
 Sof(O38)=FVAR(2)
5.a Aromatic/amide H refined with riding coordinates:
 C34(H34), C22(H22), C11(H11), C27(H27), C20(H20), C31(H31), C32(H32),
 C15(H15), C9(H9), C29(H29), C4(H4), C17(H17), C19(H19), C30(H30), C6(H6),
 C8(H8), C18(H18), C7(H7), C43(H43), C47(H47), C46(H46), C45(H45), C44(H44)
;
_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 1.969
_oxdiff_exptl_absorpt_empirical_full_min 0.561
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
S13 S 0.66115(9) 0.60869(9) 0.91951(6) 0.0349(2) Uani 1 1 d . . . . .
S25 S 0.95781(9) 0.32038(8) 1.03789(6) 0.0343(2) Uani 1 1 d . . . . .
S24 S 0.58804(10) 0.26498(9) 1.01046(7) 0.0396(3) Uani 1 1 d . . . . .
Cl37 Cl 0.57583(11) -0.12049(11) 0.76745(8) 0.0507(3) Uani 1 1 d D . . . .
Cl48 Cl 0.9332(2) 1.14878(15) 1.34267(10) 0.0888(5) Uani 1 1 d . . . . .
C35 C 0.9080(4) 0.4221(4) 0.8758(2) 0.0320(7) Uani 1 1 d . . . . .
C33 C 0.7860(4) 0.3215(4) 0.7105(3) 0.0341(7) Uani 1 1 d . . . . .
C3 C 0.5318(4) 0.3469(4) 0.8418(3) 0.0348(7) Uani 1 1 d . . . . .
C34 C 0.8288(4) 0.3094(4) 0.8021(3) 0.0338(7) Uani 1 1 d . . . . .
H34 H 0.803180 0.224242 0.813016 0.041 Uiso 1 1 calc R U . . .
C21 C 0.8436(4) 0.6381(4) 1.2504(3) 0.0357(8) Uani 1 1 d . . . . .
C10 C 0.4448(4) 0.3576(4) 0.6583(3) 0.0354(8) Uani 1 1 d . . . . .
C26 C 0.9439(4) 0.5500(4) 0.8594(3) 0.0333(7) Uani 1 1 d . . . . .
C23 C 0.7190(3) 0.5248(4) 1.0872(3) 0.0334(7) Uani 1 1 d . . . . .
C5 C 0.4119(4) 0.2316(4) 0.6787(3) 0.0380(8) Uani 1 1 d . . . . .
C28 C 0.8245(4) 0.4509(4) 0.6958(3) 0.0344(7) Uani 1 1 d . . . . .
C22 C 0.7964(4) 0.6424(4) 1.1574(3) 0.0354(8) Uani 1 1 d . . . . .
H22 H 0.817618 0.725509 1.142828 0.042 Uiso 1 1 calc R U . . .
C2 C 0.5906(4) 0.3697(4) 0.9412(3) 0.0347(8) Uani 1 1 d . . . . .
C16 C 0.8078(4) 0.5117(4) 1.2705(3) 0.0363(8) Uani 1 1 d . . . . .
C11 C 0.5205(4) 0.4783(4) 0.7310(3) 0.0364(8) Uani 1 1 d . . . . .
H11 H 0.541207 0.562332 0.717658 0.044 Uiso 1 1 calc R U . . .
C36 C 0.9638(4) 0.4354(3) 0.9733(3) 0.0325(7) Uani 1 1 d . . . . .
C27 C 0.9039(4) 0.5657(4) 0.7720(3) 0.0366(8) Uani 1 1 d . . . . .
H27 H 0.928957 0.651994 0.762438 0.044 Uiso 1 1 calc R U . . .
C1 C 0.6612(4) 0.5043(4) 0.9896(3) 0.0343(7) Uani 1 1 d . . . . .
C20 C 0.9228(4) 0.7545(4) 1.3246(3) 0.0386(8) Uani 1 1 d . . . . .
H20 H 0.946653 0.838972 1.312281 0.046 Uiso 1 1 calc R U . . .
C12 C 0.5627(4) 0.4709(4) 0.8202(3) 0.0351(8) Uani 1 1 d . . . . .
C31 C 0.6656(4) 0.2228(4) 0.5452(3) 0.0422(9) Uani 1 1 d . . . . .
H31 H 0.612126 0.146466 0.493931 0.051 Uiso 1 1 calc R U . . .
C32 C 0.7047(4) 0.2091(4) 0.6331(3) 0.0383(8) Uani 1 1 d . . . . .
H32 H 0.676955 0.123151 0.642389 0.046 Uiso 1 1 calc R U . . .
C15 C 0.7285(4) 0.3925(4) 1.1985(3) 0.0385(8) Uani 1 1 d . . . . .
H15 H 0.704717 0.308661 1.211552 0.046 Uiso 1 1 calc R U . . .
C9 C 0.4000(4) 0.3596(4) 0.5648(3) 0.0433(9) Uani 1 1 d . . . . .
H9 H 0.420310 0.442784 0.550179 0.052 Uiso 1 1 calc R U . . .
C29 C 0.7809(4) 0.4609(4) 0.6032(3) 0.0410(8) Uani 1 1 d . . . . .
H29 H 0.805560 0.546055 0.592009 0.049 Uiso 1 1 calc R U . . .
C14 C 0.6873(4) 0.4017(4) 1.1099(3) 0.0355(8) Uani 1 1 d . . . . .
C4 C 0.4581(4) 0.2290(4) 0.7726(3) 0.0390(8) Uani 1 1 d . . . . .
H4 H 0.438226 0.146178 0.787681 0.047 Uiso 1 1 calc R U . . .
C17 C 0.8546(4) 0.5090(4) 1.3640(3) 0.0428(9) Uani 1 1 d . . . . .
H17 H 0.832581 0.426046 1.378533 0.051 Uiso 1 1 calc R U . . .
C19 C 0.9653(4) 0.7467(5) 1.4141(3) 0.0446(9) Uani 1 1 d . . . . .
H19 H 1.018738 0.825596 1.463312 0.054 Uiso 1 1 calc R U . . .
C30 C 0.7048(4) 0.3508(4) 0.5308(3) 0.0435(9) Uani 1 1 d . . . . .
H30 H 0.677572 0.359774 0.469666 0.052 Uiso 1 1 calc R U . . .
C6 C 0.3360(4) 0.1137(4) 0.6049(3) 0.0467(9) Uani 1 1 d . . . . .
H6 H 0.313288 0.029527 0.617778 0.056 Uiso 1 1 calc R U . . .
C8 C 0.3281(4) 0.2440(5) 0.4951(3) 0.0488(10) Uani 1 1 d . . . . .
H8 H 0.300047 0.247325 0.432557 0.059 Uiso 1 1 calc R U . . .
C18 C 0.9304(4) 0.6228(5) 1.4332(3) 0.0460(9) Uani 1 1 d . . . . .
H18 H 0.960287 0.618559 1.495490 0.055 Uiso 1 1 calc R U . . .
C42 C 0.9060(4) 1.0703(4) 1.2284(3) 0.0442(9) Uani 1 1 d . . . . .
C7 C 0.2951(4) 0.1198(5) 0.5151(3) 0.0530(11) Uani 1 1 d . . . . .
H7 H 0.244191 0.040046 0.466071 0.064 Uiso 1 1 calc R U . . .
C43 C 1.0135(5) 1.0366(5) 1.2064(3) 0.0533(10) Uani 1 1 d . . . . .
H43 H 1.102412 1.056171 1.253574 0.064 Uiso 1 1 calc R U . . .
C47 C 0.7739(5) 1.0443(5) 1.1604(4) 0.0600(12) Uani 1 1 d . . . . .
H47 H 0.698485 1.068248 1.175126 0.072 Uiso 1 1 calc R U . . .
O39 O 0.6636(12) -0.2065(12) 0.7998(8) 0.1044(15) Uani 0.594(6) 1 d D . P A 1
C46 C 0.7586(5) 0.9799(5) 1.0677(4) 0.0648(14) Uani 1 1 d . . . . .
H46 H 0.671565 0.960008 1.018614 0.078 Uiso 1 1 calc R U . . .
C45 C 0.8697(6) 0.9476(5) 1.0504(4) 0.0650(13) Uani 1 1 d . . . . .
H45 H 0.858371 0.903847 0.988770 0.078 Uiso 1 1 calc R U . . .
C44 C 0.9953(6) 0.9755(5) 1.1177(4) 0.0630(13) Uani 1 1 d . . . . .
H44 H 1.071069 0.952281 1.103056 0.076 Uiso 1 1 calc R U . . .
O38 O 0.457(4) -0.220(3) 0.701(3) 0.1044(15) Uani 0.20(5) 1 d D . P A 1
O40 O 0.5409(9) -0.0673(9) 0.8459(7) 0.1044(15) Uani 0.594(6) 1 d D . P A 1
O41 O 0.6399(9) -0.0232(9) 0.7352(8) 0.1044(15) Uani 0.594(6) 1 d D . P A 1
O40A O 0.6476(13) 0.0173(11) 0.8084(11) 0.1044(15) Uani 0.406(6) 1 d D . P A 2
O41A O 0.6664(18) -0.2009(17) 0.7669(13) 0.1044(15) Uani 0.406(6) 1 d D . P A 2
O39A O 0.5422(13) -0.1638(13) 0.8400(9) 0.1044(15) Uani 0.406(6) 1 d D . P A 2
O38A O 0.4380(11) -0.170(3) 0.7026(7) 0.135(7) Uani 0.80(5) 1 d D . P A 2
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'
Cl Cl 0.3639 0.7018 '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
C1 S13 C12 90.73(18) . . ?
C36 S25 C26 90.39(17) . 2_767 ?
C2 S24 C14 90.60(18) . . ?
O38 Cl37 O39 100.1(16) . . ?
O38 Cl37 O40 108(3) . . ?
O40 Cl37 O39 103.5(6) . . ?
O41 Cl37 O39 113.2(6) . . ?
O41 Cl37 O38 116(2) . . ?
O41 Cl37 O40 114.1(6) . . ?
O40A Cl37 O39A 104.0(9) . . ?
O40A Cl37 O38A 125.0(14) . . ?
O41A Cl37 O40A 112.1(9) . . ?
O41A Cl37 O39A 92.0(8) . . ?
O41A Cl37 O38A 118.4(15) . . ?
O38A Cl37 O39A 94.8(7) . . ?
C34 C35 C26 119.8(3) . . ?
C34 C35 C36 130.4(3) . . ?
C26 C35 C36 109.8(3) . . ?
C34 C33 C28 119.0(3) . . ?
C34 C33 C32 121.9(3) . . ?
C32 C33 C28 119.0(3) . . ?
C12 C3 C2 109.3(3) . . ?
C4 C3 C2 130.1(3) . . ?
C4 C3 C12 120.6(3) . . ?
C35 C34 C33 120.0(3) . . ?
C22 C21 C16 118.9(3) . . ?
C22 C21 C20 122.3(4) . . ?
C20 C21 C16 118.8(3) . . ?
C11 C10 C5 120.5(3) . . ?
C9 C10 C5 118.5(4) . . ?
C9 C10 C11 121.0(4) . . ?
C35 C26 S25 112.6(3) . 2_767 ?
C27 C26 S25 125.6(3) . 2_767 ?
C27 C26 C35 121.8(4) . . ?
C22 C23 C1 129.8(3) . . ?
C22 C23 C14 119.6(3) . . ?
C14 C23 C1 110.6(3) . . ?
C4 C5 C10 118.6(3) . . ?
C6 C5 C10 119.1(4) . . ?
C6 C5 C4 122.2(4) . . ?
C27 C28 C33 120.4(3) . . ?
C27 C28 C29 121.4(3) . . ?
C29 C28 C33 118.2(4) . . ?
C23 C22 C21 119.8(3) . . ?
C3 C2 S24 132.6(3) . . ?
C1 C2 S24 113.8(3) . . ?
C1 C2 C3 113.6(3) . . ?
C15 C16 C21 120.8(3) . . ?
C17 C16 C21 118.3(4) . . ?
C17 C16 C15 120.8(4) . . ?
C12 C11 C10 118.8(4) . . ?
C35 C36 S25 132.8(3) . . ?
C36 C36 S25 113.0(4) 2_767 . ?
C36 C36 C35 114.2(4) 2_767 . ?
C26 C27 C28 118.9(3) . . ?
C23 C1 S13 133.7(3) . . ?
C2 C1 S13 113.4(3) . . ?
C2 C1 C23 112.9(3) . . ?
C19 C20 C21 120.6(4) . . ?
C3 C12 S13 112.9(3) . . ?
C11 C12 S13 125.5(3) . . ?
C11 C12 C3 121.6(3) . . ?
C32 C31 C30 119.8(4) . . ?
C31 C32 C33 121.0(4) . . ?
C14 C15 C16 118.0(4) . . ?
C8 C9 C10 121.0(4) . . ?
C30 C29 C28 121.0(4) . . ?
C23 C14 S24 112.1(3) . . ?
C15 C14 S24 125.0(3) . . ?
C15 C14 C23 122.9(4) . . ?
C3 C4 C5 119.9(3) . . ?
C18 C17 C16 121.1(4) . . ?
C20 C19 C18 120.3(4) . . ?
C29 C30 C31 120.9(4) . . ?
C7 C6 C5 120.6(4) . . ?
C9 C8 C7 120.5(4) . . ?
C17 C18 C19 120.9(4) . . ?
C43 C42 Cl48 119.5(4) . . ?
C43 C42 C47 121.2(4) . . ?
C47 C42 Cl48 119.3(4) . . ?
C6 C7 C8 120.3(4) . . ?
C44 C43 C42 120.7(5) . . ?
C42 C47 C46 116.5(4) . . ?
C45 C46 C47 119.4(5) . . ?
C44 C45 C46 122.2(5) . . ?
C45 C44 C43 120.0(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
S13 C1 1.709(4) . ?
S13 C12 1.774(4) . ?
S25 C26 1.761(4) 2_767 ?
S25 C36 1.736(4) . ?
S24 C2 1.703(4) . ?
S24 C14 1.771(4) . ?
Cl37 O39 1.462(10) . ?
Cl37 O38 1.413(19) . ?
Cl37 O40 1.434(10) . ?
Cl37 O41 1.381(8) . ?
Cl37 O40A 1.411(12) . ?
Cl37 O41A 1.385(14) . ?
Cl37 O39A 1.427(12) . ?
Cl37 O38A 1.411(7) . ?
Cl48 C42 1.737(4) . ?
C35 C34 1.388(5) . ?
C35 C26 1.423(5) . ?
C35 C36 1.436(5) . ?
C33 C34 1.418(5) . ?
C33 C28 1.429(5) . ?
C33 C32 1.419(5) . ?
C3 C2 1.450(5) . ?
C3 C12 1.417(5) . ?
C3 C4 1.379(6) . ?
C21 C22 1.413(5) . ?
C21 C16 1.435(5) . ?
C21 C20 1.414(5) . ?
C10 C5 1.429(5) . ?
C10 C11 1.424(5) . ?
C10 C9 1.414(5) . ?
C26 C27 1.369(5) . ?
C23 C22 1.389(5) . ?
C23 C1 1.427(5) . ?
C23 C14 1.417(5) . ?
C5 C4 1.421(6) . ?
C5 C6 1.415(6) . ?
C28 C27 1.421(5) . ?
C28 C29 1.425(5) . ?
C2 C1 1.397(5) . ?
C16 C15 1.416(6) . ?
C16 C17 1.416(5) . ?
C11 C12 1.364(5) . ?
C36 C36 1.373(7) 2_767 ?
C20 C19 1.371(6) . ?
C31 C32 1.367(6) . ?
C31 C30 1.414(6) . ?
C15 C14 1.362(5) . ?
C9 C8 1.364(6) . ?
C29 C30 1.356(6) . ?
C17 C18 1.355(6) . ?
C19 C18 1.403(6) . ?
C6 C7 1.370(7) . ?
C8 C7 1.409(7) . ?
C42 C43 1.360(6) . ?
C42 C47 1.401(7) . ?
C43 C44 1.356(7) . ?
C47 C46 1.431(8) . ?
C46 C45 1.357(8) . ?
C45 C44 1.346(8) . ?
