#------------------------------------------------------------------------------
#$Date: 2025-10-06 10:35:37 +0200 (Mon 06 de Oct de 2025) $
#$Revision: 302595 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/54/1575419.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_1575419
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(C6 H5 Cl), 0.667(Cl O4)'
_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                101.9045(16)
_cell_angle_beta                 107.3219(19)
_cell_angle_gamma                101.3854(16)
_cell_formula_units_Z            3
_cell_length_a                   10.5374(2)
_cell_length_b                   10.58339(18)
_cell_length_c                   15.8290(3)
_cell_measurement_reflns_used    15874
_cell_measurement_temperature    300
_cell_measurement_theta_max      76.9170
_cell_measurement_theta_min      3.0160
_cell_volume                     1584.41(6)
_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      300
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     35.00  92.00   0.50    0.20    --   47.91  57.00 120.00  114
  2  ω     27.00 120.00   0.50    0.20    --   47.91  77.00   0.00  186
  3  ω     27.00 120.00   0.50    0.20    --   47.91  77.00 -90.00  186
  4  ω     27.00 120.00   0.50    0.20    --   47.91  77.00-180.00  186
  5  ω     81.00 173.00   0.50    0.80    --  104.77 118.00 -82.00  184
  6  ω     54.00 120.00   0.50    0.20    --   47.91 158.00  71.00  132
  7  ω     54.00 160.00   0.50    0.80    --  104.77 158.00  71.00  212
  8  ω     76.00 174.00   0.50    0.80    --  104.77 125.00  30.00  196
  9  ω     97.00 175.00   0.50    0.80    --  104.77  37.00 -90.00  156
 10  ω     97.00 175.00   0.50    0.80    --  104.77  19.00-150.00  156
 11  ω     97.00 175.00   0.50    0.80    --  104.77  37.00   0.00  156
 12  ω    -24.00  24.00   0.50    0.20    --   47.91 -19.00 120.00   96
 13  ω    -24.00  24.00   0.50    0.20    --   47.91 -19.00  60.00   96
 14  ω    -24.00  24.00   0.50    0.20    --   47.91 -19.00 -60.00   96
 15  ω    -24.00  24.00   0.50    0.20    --   47.91 -19.00 -90.00   96
 16  ω     33.00  64.00   0.50    0.80    --  104.77 -57.00   0.00   62
 17  ω     33.00 105.00   0.50    0.80    --  104.77 -77.00-150.00  144
 18  ω     33.00  64.00   0.50    0.80    --  104.77 -57.00  30.00   62
 19  ω     33.00  64.00   0.50    0.80    --  104.77 -57.00 150.00   62
 20  ω     33.00 105.00   0.50    0.80    --  104.77 -77.00  60.00  144
 21  ω     35.00 106.00   0.50    0.80    --  104.77 -99.00  30.00  142
 22  ω     36.00 111.00   0.50    0.80    --  104.77-125.00  30.00  150
 23  ω     33.00 134.00   0.50    0.80    --  104.77-158.00  37.00  202
 24  ω     32.00 114.00   0.50    0.20    --   47.91-158.00  37.00  164
 25  ω     36.00 111.00   0.50    0.80    --  104.77-125.00-120.00  150
 26  ω     37.00 109.00   0.50    0.80    --  104.77-118.00-168.00  144
 27  ω     13.00  87.00   0.50    0.20    --   47.91-118.00-168.00  148
 28  ω    -28.00  26.00   0.50    0.20    --  -47.91  19.00 -60.00  108
 29  ω    -68.00 -25.00   0.50    0.80    --  -97.00  57.00 -90.00   86
 30  ω   -109.00 -25.00   0.50    0.80    --  -97.00  77.00 120.00  168
 31  ω    -68.00 -25.00   0.50    0.80    --  -97.00  57.00 120.00   86
 32  ω   -113.00 -38.00   0.50    0.20    --  -47.91 158.00  71.00  150
 33  ω   -134.00 -38.00   0.50    0.80    --  -97.00 158.00  71.00  192
 34  ω   -109.00 -29.00   0.50    0.80    --  -97.00 118.00 -82.00  160
 35  ω    -87.00 -19.00   0.50    0.20    --  -47.91 118.00 -82.00  136
 36  ω   -170.00 -89.00   0.50    0.80    --  -97.00 -19.00-120.00  162
 37  ω   -169.00 -89.00   0.50    0.80    --  -97.00 -37.00 -90.00  160
 38  ω    -64.50 -40.00   0.50    0.20    --  -47.91 -37.00 -60.00   49
;
_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      0.0893658000
_diffrn_orient_matrix_UB_12      -0.0087331000
_diffrn_orient_matrix_UB_13      -0.0611727000
_diffrn_orient_matrix_UB_21      -0.1313986000
_diffrn_orient_matrix_UB_22      -0.0708665000
_diffrn_orient_matrix_UB_23      -0.0857685000
_diffrn_orient_matrix_UB_31      -0.0123294000
_diffrn_orient_matrix_UB_32      0.1373778000
_diffrn_orient_matrix_UB_33      -0.0142016000
_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  0.0739
_diffrn_reflns_av_unetI/netI     0.0501
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            31010
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.651
_diffrn_reflns_theta_min         3.049
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.055
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49406
_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    1.515
_exptl_crystal_description       needle
_exptl_crystal_F_000             742
_refine_diff_density_max         1.092
_refine_diff_density_min         -1.368
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         6460
_refine_ls_number_restraints     136
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0964
_refine_ls_R_factor_gt           0.0847
_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)+(0.1375P)²+1.7129P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2427
_refine_ls_wR_factor_ref         0.2568
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5190
_reflns_number_total             6460
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce00680e2.cif
_cod_data_source_block           dntt-clo4-300k
_cod_depositor_comments
'Adding full bibliography for 1575411--1575428.cif.'
_cod_original_cell_volume        1584.40(6)
_cod_database_code               1575419
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H O Cl S'
_chemical_oxdiff_usercomment     ' '
_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
;
0180f2bf1f778c106b9483486d6da4b41b90a4
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
O3 \\sim Cl37 \\sim O39 \\sim O40 \\sim O41 \\sim O42 \\sim O2 \\sim O5 \\sim
O1: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 within
1.7A
Uanis(O39) = Uanis(O41) = Uanis(O40) = Uanis(O42) = Uanis(Cl37)
3. Rigid body (RIGU) restrains
 O3, Cl37, O39, O40, O41, O42, O2, O5, O1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: O39(0.5) O40(0.5) O41(0.5) O42(0.5) O2(0.5) O3(0.5) O5(0.5) O1(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C34(H34), C22(H22), C11(H11), C27(H27), C20(H20), C31(H31), C4(H4), C32(H32),
 C9(H9), C15(H15), C17(H17), C30(H30), C19(H19), C29(H29), C6(H6), C8(H8),
 C18(H18), C7(H7), C44(H44), C48(H48), C47(H47), C46(H46), C45(H45)
;
_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 2.086
_oxdiff_exptl_absorpt_empirical_full_min 0.558
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 0.66319(10) 0.61150(9) 0.92073(6) 0.0464(3) Uani 1 1 d . . . . .
S25 S 0.95746(10) 0.32121(8) 1.03690(6) 0.0473(3) Uani 1 1 d . . . . .
S24 S 0.58853(11) 0.26857(10) 1.00899(7) 0.0538(3) Uani 1 1 d . . . . .
Cl49 Cl 0.9338(3) 1.1477(2) 1.34326(13) 0.1531(11) Uani 1 1 d . . . . .
C34 C 0.8312(4) 0.3107(4) 0.8029(3) 0.0450(8) Uani 1 1 d . . . . .
H34 H 0.806824 0.227466 0.813275 0.054 Uiso 1 1 calc R U . . .
C35 C 0.9081(4) 0.4216(4) 0.8760(2) 0.0415(7) Uani 1 1 d . . . . .
C21 C 0.8419(4) 0.6383(4) 1.2496(3) 0.0464(8) Uani 1 1 d . . . . .
C28 C 0.8274(4) 0.4509(4) 0.6975(3) 0.0479(8) Uani 1 1 d . . . . .
C3 C 0.5337(4) 0.3508(4) 0.8419(3) 0.0452(8) Uani 1 1 d . . . . .
C23 C 0.7194(4) 0.5272(4) 1.0868(2) 0.0433(8) Uani 1 1 d . . . . .
C36 C 0.9642(4) 0.4357(4) 0.9733(3) 0.0431(7) Uani 1 1 d . . . . .
C10 C 0.4479(4) 0.3623(4) 0.6595(3) 0.0484(8) Uani 1 1 d . . . . .
C26 C 0.9450(4) 0.5499(4) 0.8601(3) 0.0447(8) Uani 1 1 d . . . . .
C1 C 0.6620(4) 0.5065(4) 0.9893(3) 0.0438(7) Uani 1 1 d . . . . .
C16 C 0.8066(4) 0.5134(4) 1.2686(3) 0.0492(8) Uani 1 1 d . . . . .
C33 C 0.7884(4) 0.3221(4) 0.7115(3) 0.0463(8) Uani 1 1 d . . . . .
C5 C 0.4153(4) 0.2377(4) 0.6792(3) 0.0517(9) Uani 1 1 d . . . . .
C22 C 0.7963(4) 0.6437(4) 1.1569(3) 0.0469(8) Uani 1 1 d . . . . .
H22 H 0.817923 0.724935 1.143388 0.056 Uiso 1 1 calc R U . . .
C12 C 0.5659(4) 0.4751(4) 0.8210(3) 0.0449(8) Uani 1 1 d . . . . .
C2 C 0.5913(4) 0.3727(4) 0.9407(3) 0.0439(8) Uani 1 1 d . . . . .
C14 C 0.6867(4) 0.4039(4) 1.1083(3) 0.0469(8) Uani 1 1 d . . . . .
C11 C 0.5248(4) 0.4824(4) 0.7326(3) 0.0489(8) Uani 1 1 d . . . . .
H11 H 0.546367 0.564326 0.719982 0.059 Uiso 1 1 calc R U . . .
C27 C 0.9054(4) 0.5648(4) 0.7729(3) 0.0500(9) Uani 1 1 d . . . . .
H27 H 0.929764 0.648820 0.763640 0.060 Uiso 1 1 calc R U . . .
C20 C 0.9217(4) 0.7550(5) 1.3242(3) 0.0555(9) Uani 1 1 d . . . . .
H20 H 0.945902 0.837479 1.312730 0.067 Uiso 1 1 calc R U . . .
C31 C 0.6691(5) 0.2238(5) 0.5473(3) 0.0608(11) Uani 1 1 d . . . . .
H31 H 0.616566 0.149431 0.497165 0.073 Uiso 1 1 calc R U . . .
C4 C 0.4602(4) 0.2347(4) 0.7725(3) 0.0524(9) Uani 1 1 d . . . . .
H4 H 0.439798 0.153667 0.786565 0.063 Uiso 1 1 calc R U . . .
C32 C 0.7079(4) 0.2098(4) 0.6348(3) 0.0543(9) Uani 1 1 d . . . . .
H32 H 0.681178 0.125939 0.643731 0.065 Uiso 1 1 calc R U . . .
C9 C 0.4046(5) 0.3656(5) 0.5671(3) 0.0590(10) Uani 1 1 d . . . . .
H9 H 0.424275 0.447092 0.553576 0.071 Uiso 1 1 calc R U . . .
C15 C 0.7274(4) 0.3947(4) 1.1966(3) 0.0527(9) Uani 1 1 d . . . . .
H15 H 0.703692 0.312940 1.209144 0.063 Uiso 1 1 calc R U . . .
C17 C 0.8528(5) 0.5105(5) 1.3621(3) 0.0600(10) Uani 1 1 d . . . . .
H17 H 0.830740 0.429496 1.375831 0.072 Uiso 1 1 calc R U . . .
C30 C 0.7087(5) 0.3511(5) 0.5332(3) 0.0614(11) Uani 1 1 d . . . . .
H30 H 0.682526 0.359623 0.473619 0.074 Uiso 1 1 calc R U . . .
C19 C 0.9630(5) 0.7464(5) 1.4128(3) 0.0642(11) Uani 1 1 d . . . . .
H19 H 1.014727 0.823075 1.461325 0.077 Uiso 1 1 calc R U . . .
C29 C 0.7838(5) 0.4604(5) 0.6051(3) 0.0588(10) Uani 1 1 d . . . . .
H29 H 0.807772 0.543410 0.594259 0.071 Uiso 1 1 calc R U . . .
C6 C 0.3401(5) 0.1203(5) 0.6052(3) 0.0638(11) Uani 1 1 d . . . . .
H6 H 0.317591 0.037993 0.617195 0.077 Uiso 1 1 calc R U . . .
C8 C 0.3337(5) 0.2500(6) 0.4968(3) 0.0689(13) Uani 1 1 d . . . . .
H8 H 0.307579 0.253101 0.435839 0.083 Uiso 1 1 calc R U . . .
C18 C 0.9277(5) 0.6227(5) 1.4308(3) 0.0658(12) Uani 1 1 d . . . . .
H18 H 0.956595 0.618213 1.491391 0.079 Uiso 1 1 calc R U . . .
C43 C 0.9042(6) 1.0717(4) 1.2292(3) 0.0668(12) Uani 1 1 d . . . . .
C7 C 0.3005(5) 0.1273(5) 0.5164(3) 0.0733(14) Uani 1 1 d . . . . .
H7 H 0.250828 0.049480 0.468376 0.088 Uiso 1 1 calc R U . . .
C44 C 1.0062(6) 1.0384(6) 1.2036(5) 0.0845(15) Uani 1 1 d . . . . .
H44 H 1.093086 1.056686 1.248318 0.101 Uiso 1 1 calc R U . . .
C48 C 0.7721(7) 1.0472(6) 1.1644(6) 0.099(2) Uani 1 1 d . . . . .
H48 H 0.699466 1.069211 1.180359 0.119 Uiso 1 1 calc R U . . .
C47 C 0.7572(7) 0.9823(6) 1.0669(5) 0.093(2) Uani 1 1 d . . . . .
H47 H 0.673841 0.962627 1.018345 0.111 Uiso 1 1 calc R U . . .
C46 C 0.8678(9) 0.9543(6) 1.0528(5) 0.0949(19) Uani 1 1 d . . . . .
H46 H 0.858978 0.912849 0.992732 0.114 Uiso 1 1 calc R U . . .
C45 C 0.9873(9) 0.9807(7) 1.1171(5) 0.101(2) Uani 1 1 d . . . . .
H45 H 1.060473 0.958602 1.101973 0.121 Uiso 1 1 calc R U . . .
Cl37 Cl 0.57858(13) -0.11818(13) 0.76569(9) 0.0745(4) Uani 1 1 d . U . . .
O39 O 0.6515(8) 0.0163(7) 0.8126(6) 0.0745(4) Uani 0.5 1 d . U P A 2
O40 O 0.5484(8) -0.1710(7) 0.8313(5) 0.0745(4) Uani 0.5 1 d . U P A 2
O41 O 0.4503(8) -0.2046(8) 0.7002(5) 0.0745(4) Uani 0.5 1 d . U P A 2
O42 O 0.6657(8) -0.1949(8) 0.8003(6) 0.0745(4) Uani 0.5 1 d . U P A 1
O2 O 0.5445(17) -0.0548(19) 0.8411(9) 0.182(6) Uani 0.5 1 d . U P A 1
O3 O 0.6603(15) -0.1955(14) 0.7367(13) 0.172(6) Uani 0.5 1 d . U P A 2
O5 O 0.4417(13) -0.1233(13) 0.7074(10) 0.156(5) Uani 0.5 1 d . U P A 1
O1 O 0.6361(13) -0.0342(13) 0.7251(10) 0.151(5) Uani 0.5 1 d . U P A 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'
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 90.72(18) . . ?
C36 S25 C26 90.59(17) . 2_767 ?
C2 S24 C14 90.80(18) . . ?
C35 C34 H34 119.8 . . ?
C35 C34 C33 120.5(3) . . ?
C33 C34 H34 119.8 . . ?
C34 C35 C36 130.9(3) . . ?
C34 C35 C26 119.8(3) . . ?
C26 C35 C36 109.3(3) . . ?
C16 C21 C20 119.0(4) . . ?
C22 C21 C16 119.2(4) . . ?
C22 C21 C20 121.8(4) . . ?
C33 C28 C29 117.9(4) . . ?
C27 C28 C33 120.6(3) . . ?
C27 C28 C29 121.5(4) . . ?
C12 C3 C2 109.5(3) . . ?
C4 C3 C12 120.3(3) . . ?
C4 C3 C2 130.2(4) . . ?
C22 C23 C1 130.2(3) . . ?
C22 C23 C14 119.7(3) . . ?
C14 C23 C1 110.1(3) . . ?
C35 C36 S25 132.4(3) . . ?
C36 C36 S25 113.1(4) 2_767 . ?
C36 C36 C35 114.5(4) 2_767 . ?
C5 C10 C11 120.2(4) . . ?
C9 C10 C5 119.1(4) . . ?
C9 C10 C11 120.7(4) . . ?
C35 C26 S25 112.5(3) . 2_767 ?
C27 C26 S25 126.2(3) . 2_767 ?
C27 C26 C35 121.4(4) . . ?
C23 C1 S13 133.2(3) . . ?
C2 C1 S13 113.8(3) . . ?
C2 C1 C23 113.1(3) . . ?
C21 C16 C17 118.2(4) . . ?
C15 C16 C21 121.1(4) . . ?
C15 C16 C17 120.7(4) . . ?
C34 C33 C28 118.6(4) . . ?
C32 C33 C34 121.8(4) . . ?
C32 C33 C28 119.5(4) . . ?
C10 C5 C4 118.9(4) . . ?
C6 C5 C10 118.9(4) . . ?
C6 C5 C4 122.2(4) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.6(4) . . ?
C23 C22 H22 120.2 . . ?
C3 C12 S13 112.7(3) . . ?
C11 C12 S13 125.9(3) . . ?
C11 C12 C3 121.4(4) . . ?
C3 C2 S24 132.9(3) . . ?
C1 C2 S24 113.8(3) . . ?
C1 C2 C3 113.4(3) . . ?
C23 C14 S24 112.2(3) . . ?
C15 C14 S24 125.2(3) . . ?
C15 C14 C23 122.6(4) . . ?
C10 C11 H11 120.5 . . ?
C12 C11 C10 119.0(4) . . ?
C12 C11 H11 120.5 . . ?
C28 C27 H27 120.5 . . ?
C26 C27 C28 119.1(4) . . ?
C26 C27 H27 120.5 . . ?
C21 C20 H20 119.9 . . ?
C19 C20 C21 120.2(4) . . ?
C19 C20 H20 119.9 . . ?
C32 C31 H31 120.0 . . ?
C32 C31 C30 120.1(4) . . ?
C30 C31 H31 120.0 . . ?
C3 C4 C5 120.1(4) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C33 C32 H32 119.8 . . ?
C31 C32 C33 120.5(4) . . ?
C31 C32 H32 119.8 . . ?
C10 C9 H9 119.6 . . ?
C8 C9 C10 120.7(5) . . ?
C8 C9 H9 119.6 . . ?
C16 C15 H15 121.0 . . ?
C14 C15 C16 117.9(4) . . ?
C14 C15 H15 121.0 . . ?
C16 C17 H17 119.4 . . ?
C18 C17 C16 121.1(4) . . ?
C18 C17 H17 119.4 . . ?
C31 C30 H30 119.6 . . ?
C29 C30 C31 120.9(4) . . ?
C29 C30 H30 119.6 . . ?
C20 C19 H19 119.8 . . ?
C20 C19 C18 120.3(4) . . ?
C18 C19 H19 119.8 . . ?
C28 C29 H29 119.4 . . ?
C30 C29 C28 121.1(4) . . ?
C30 C29 H29 119.4 . . ?
C5 C6 H6 119.8 . . ?
C7 C6 C5 120.4(5) . . ?
C7 C6 H6 119.8 . . ?
C9 C8 H8 120.0 . . ?
C9 C8 C7 120.1(4) . . ?
C7 C8 H8 120.0 . . ?
C17 C18 C19 121.0(4) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C44 C43 Cl49 120.5(5) . . ?
C44 C43 C48 121.1(6) . . ?
C48 C43 Cl49 118.5(5) . . ?
C6 C7 C8 120.8(4) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 H7 119.6 . . ?
C43 C44 H44 119.0 . . ?
C45 C44 C43 122.1(7) . . ?
C45 C44 H44 119.0 . . ?
C43 C48 H48 122.8 . . ?
C43 C48 C47 114.4(6) . . ?
C47 C48 H48 122.8 . . ?
C48 C47 H47 121.4 . . ?
C46 C47 C48 117.3(6) . . ?
C46 C47 H47 121.4 . . ?
C47 C46 H46 117.8 . . ?
C45 C46 C47 124.5(7) . . ?
C45 C46 H46 117.8 . . ?
C44 C45 H45 119.6 . . ?
C46 C45 C44 120.7(8) . . ?
C46 C45 H45 119.6 . . ?
O39 Cl37 O41 144.0(4) . . ?
O39 Cl37 O3 113.5(7) . . ?
O40 Cl37 O39 104.6(5) . . ?
O40 Cl37 O41 88.4(4) . . ?
O40 Cl37 O3 103.2(8) . . ?
O42 Cl37 O2 105.7(7) . . ?
O42 Cl37 O5 145.0(6) . . ?
O2 Cl37 O5 86.6(8) . . ?
O3 Cl37 O41 95.3(8) . . ?
O1 Cl37 O42 112.0(6) . . ?
O1 Cl37 O2 115.2(11) . . ?
O1 Cl37 O5 90.5(8) . . ?
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 1.707(4) . ?
S13 C12 1.772(4) . ?
S25 C36 1.732(4) . ?
S25 C26 1.762(4) 2_767 ?
S24 C2 1.698(4) . ?
S24 C14 1.764(4) . ?
Cl49 C43 1.723(5) . ?
C34 H34 0.9300 . ?
C34 C35 1.370(5) . ?
C34 C33 1.420(5) . ?
C35 C36 1.440(5) . ?
C35 C26 1.432(5) . ?
C21 C16 1.419(6) . ?
C21 C22 1.418(5) . ?
C21 C20 1.423(6) . ?
C28 C33 1.426(5) . ?
C28 C27 1.409(6) . ?
C28 C29 1.428(6) . ?
C3 C12 1.423(5) . ?
C3 C2 1.448(5) . ?
C3 C4 1.370(6) . ?
C23 C1 1.430(5) . ?
C23 C22 1.384(5) . ?
C23 C14 1.419(5) . ?
C36 C36 1.369(7) 2_767 ?
C10 C5 1.417(6) . ?
C10 C11 1.428(5) . ?
C10 C9 1.407(6) . ?
C26 C27 1.369(5) . ?
C1 C2 1.394(5) . ?
C16 C15 1.414(6) . ?
C16 C17 1.423(6) . ?
C33 C32 1.414(6) . ?
C5 C4 1.419(6) . ?
C5 C6 1.415(6) . ?
C22 H22 0.9300 . ?
C12 C11 1.359(5) . ?
C14 C15 1.366(5) . ?
C11 H11 0.9300 . ?
C27 H27 0.9300 . ?
C20 H20 0.9300 . ?
C20 C19 1.367(6) . ?
C31 H31 0.9300 . ?
C31 C32 1.370(6) . ?
C31 C30 1.413(7) . ?
C4 H4 0.9300 . ?
C32 H32 0.9300 . ?
C9 H9 0.9300 . ?
C9 C8 1.369(7) . ?
C15 H15 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.343(7) . ?
C30 H30 0.9300 . ?
C30 C29 1.348(7) . ?
C19 H19 0.9300 . ?
C19 C18 1.399(7) . ?
C29 H29 0.9300 . ?
C6 H6 0.9300 . ?
C6 C7 1.364(7) . ?
C8 H8 0.9300 . ?
C8 C7 1.400(8) . ?
C18 H18 0.9300 . ?
C43 C44 1.340(8) . ?
C43 C48 1.398(9) . ?
C7 H7 0.9300 . ?
C44 H44 0.9300 . ?
C44 C45 1.315(9) . ?
C48 H48 0.9300 . ?
C48 C47 1.501(10) . ?
C47 H47 0.9300 . ?
C47 C46 1.327(10) . ?
C46 H46 0.9300 . ?
C46 C45 1.296(10) . ?
C45 H45 0.9300 . ?
Cl37 O39 1.400(7) . ?
Cl37 O40 1.363(7) . ?
Cl37 O41 1.422(8) . ?
Cl37 O42 1.407(8) . ?
Cl37 O2 1.423(11) . ?
Cl37 O3 1.407(11) . ?
Cl37 O5 1.445(11) . ?
Cl37 O1 1.350(8) . ?
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
S13 C1 C2 S24 -179.35(18) . . . . ?
S13 C1 C2 C3 0.1(4) . . . . ?
S13 C12 C11 C10 179.3(3) . . . . ?
S25 C26 C27 C28 179.9(3) 2_767 . . . ?
S24 C14 C15 C16 179.7(3) . . . . ?
Cl49 C43 C44 C45 -179.8(5) . . . . ?
Cl49 C43 C48 C47 179.3(4) . . . . ?
C34 C35 C36 S25 -0.2(6) . . . . ?
C34 C35 C36 C36 -179.5(4) . . . 2_767 ?
C34 C35 C26 S25 179.6(3) . . . 2_767 ?
C34 C35 C26 C27 -0.3(5) . . . . ?
C34 C33 C32 C31 -179.5(4) . . . . ?
C35 C34 C33 C28 0.2(5) . . . . ?
C35 C34 C33 C32 -179.4(3) . . . . ?
C35 C26 C27 C28 -0.3(6) . . . . ?
C21 C16 C15 C14 0.4(6) . . . . ?
C21 C16 C17 C18 0.1(6) . . . . ?
C21 C20 C19 C18 0.3(7) . . . . ?
C28 C33 C32 C31 0.9(6) . . . . ?
C3 C12 C11 C10 -0.2(6) . . . . ?
C23 C1 C2 S24 1.0(4) . . . . ?
C23 C1 C2 C3 -179.6(3) . . . . ?
C23 C14 C15 C16 -0.8(6) . . . . ?
C36 C35 C26 S25 -0.7(4) . . . 2_767 ?
C36 C35 C26 C27 179.5(3) . . . . ?
C10 C5 C4 C3 0.2(6) . . . . ?
C10 C5 C6 C7 0.3(6) . . . . ?
C10 C9 C8 C7 1.6(7) . . . . ?
C26 S25 C36 C35 -179.4(4) 2_767 . . . ?
C26 S25 C36 C36 -0.1(4) 2_767 . . 2_767 ?
C26 C35 C36 S25 -179.9(3) . . . . ?
C26 C35 C36 C36 0.8(5) . . . 2_767 ?
C1 S13 C12 C3 0.1(3) . . . . ?
C1 S13 C12 C11 -179.4(3) . . . . ?
C1 C23 C22 C21 179.9(3) . . . . ?
C1 C23 C14 S24 0.3(4) . . . . ?
C1 C23 C14 C15 -179.2(3) . . . . ?
C16 C21 C22 C23 -0.5(5) . . . . ?
C16 C21 C20 C19 -0.3(6) . . . . ?
C16 C17 C18 C19 -0.1(7) . . . . ?
C33 C34 C35 C36 -179.4(3) . . . . ?
C33 C34 C35 C26 0.3(5) . . . . ?
C33 C28 C27 C26 0.8(6) . . . . ?
C33 C28 C29 C30 -0.2(6) . . . . ?
C5 C10 C11 C12 0.0(5) . . . . ?
C5 C10 C9 C8 -1.0(6) . . . . ?
C5 C6 C7 C8 0.3(7) . . . . ?
C22 C21 C16 C15 0.2(5) . . . . ?
C22 C21 C16 C17 -179.7(3) . . . . ?
C22 C21 C20 C19 179.5(4) . . . . ?
C22 C23 C1 S13 -0.2(6) . . . . ?
C22 C23 C1 C2 179.5(3) . . . . ?
C22 C23 C14 S24 -179.9(3) . . . . ?
C22 C23 C14 C15 0.6(5) . . . . ?
C12 S13 C1 C23 179.5(4) . . . . ?
C12 S13 C1 C2 -0.1(3) . . . . ?
C12 C3 C2 S24 179.3(3) . . . . ?
C12 C3 C2 C1 0.0(4) . . . . ?
C12 C3 C4 C5 -0.3(6) . . . . ?
C2 S24 C14 C23 0.2(3) . . . . ?
C2 S24 C14 C15 179.7(4) . . . . ?
C2 C3 C12 S13 -0.1(4) . . . . ?
C2 C3 C12 C11 179.4(3) . . . . ?
C2 C3 C4 C5 -179.2(3) . . . . ?
C14 S24 C2 C3 -180.0(4) . . . . ?
C14 S24 C2 C1 -0.7(3) . . . . ?
C14 C23 C1 S13 179.6(3) . . . . ?
C14 C23 C1 C2 -0.8(4) . . . . ?
C14 C23 C22 C21 0.2(5) . . . . ?
C11 C10 C5 C4 0.0(5) . . . . ?
C11 C10 C5 C6 -179.4(4) . . . . ?
C11 C10 C9 C8 178.5(4) . . . . ?
C27 C28 C33 C34 -0.7(5) . . . . ?
C27 C28 C33 C32 178.9(3) . . . . ?
C27 C28 C29 C30 -179.7(4) . . . . ?
C20 C21 C16 C15 180.0(3) . . . . ?
C20 C21 C16 C17 0.1(5) . . . . ?
C20 C21 C22 C23 179.7(3) . . . . ?
C20 C19 C18 C17 -0.1(7) . . . . ?
C31 C30 C29 C28 0.8(7) . . . . ?
C4 C3 C12 S13 -179.2(3) . . . . ?
C4 C3 C12 C11 0.3(6) . . . . ?
C4 C3 C2 S24 -1.6(6) . . . . ?
C4 C3 C2 C1 179.0(4) . . . . ?
C4 C5 C6 C7 -179.0(4) . . . . ?
C32 C31 C30 C29 -0.5(7) . . . . ?
C9 C10 C5 C4 179.4(4) . . . . ?
C9 C10 C5 C6 0.1(6) . . . . ?
C9 C10 C11 C12 -179.4(3) . . . . ?
C9 C8 C7 C6 -1.2(7) . . . . ?
C15 C16 C17 C18 -179.8(4) . . . . ?
C17 C16 C15 C14 -179.7(3) . . . . ?
C30 C31 C32 C33 -0.3(6) . . . . ?
C29 C28 C33 C34 179.8(3) . . . . ?
C29 C28 C33 C32 -0.6(5) . . . . ?
C29 C28 C27 C26 -179.7(3) . . . . ?
C6 C5 C4 C3 179.5(4) . . . . ?
C43 C44 C45 C46 0.3(10) . . . . ?
C43 C48 C47 C46 0.7(7) . . . . ?
C44 C43 C48 C47 -0.1(7) . . . . ?
C48 C43 C44 C45 -0.5(9) . . . . ?
C48 C47 C46 C45 -1.0(9) . . . . ?
C47 C46 C45 C44 0.4(11) . . . . ?
