#------------------------------------------------------------------------------
#$Date: 2025-10-06 10:35:37 +0200 (Mon 06 de Oct de 2025) $
#$Revision: 302595 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/54/1575423.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_1575423
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         '0.8(As F6), C22 H12 S2, 0.4(C6 H5 Cl)'
_chemical_formula_sum            'C24.4 H14 As0.8 Cl0.4 F4.8 S2'
_chemical_formula_weight         536.59
_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                70.167(3)
_cell_angle_beta                 85.807(3)
_cell_angle_gamma                78.842(2)
_cell_formula_units_Z            5
_cell_length_a                   13.6803(4)
_cell_length_b                   14.0780(4)
_cell_length_c                   14.7274(5)
_cell_measurement_reflns_used    15553
_cell_measurement_temperature    200
_cell_measurement_theta_max      73.8170
_cell_measurement_theta_min      3.1560
_cell_volume                     2617.61(15)
_computing_cell_refinement       'CrysAlisPro 1.171.43.121a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.121a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.121a (Rigaku OD, 2024)'
_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 0.994
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -100.00 -28.00   0.50    0.35    --  -40.28 134.00  43.00  144
  2  ω   -101.00 -28.00   0.50    0.35    --  -40.28 135.00-136.00  146
  3  ω     23.00 102.00   0.50    0.35    --   40.28-135.00 157.00  158
  4  ω     22.00 100.00   0.50    0.35    --   40.28-134.00 -23.00  156
  5  ω   -118.00 -28.00   0.50    1.41    --  -97.00 134.00  43.00  180
  6  ω   -119.00 -28.00   0.50    1.41    --  -97.00 135.00-136.00  182
  7  ω   -170.00 -76.00   0.50    1.41    --  -97.00-134.00 -23.00  188
  8  ω   -172.00 -75.00   0.50    1.41    --  -97.00-135.00 157.00  194
  9  ω     32.00 119.00   0.50    1.41    --  106.28-135.00 157.00  174
 10  ω     70.00 175.00   0.50    1.41    --  106.28 135.00-136.00  210
 11  ω     70.00 175.00   0.50    1.41    --  106.28 134.00  43.00  210
 12  ω     34.00 118.00   0.50    1.41    --  106.28-134.00 -23.00  168
 13  ω    -31.00  41.00   0.50    0.35    --  -40.28  19.00-150.00  144
 14  ω    -31.00  41.00   0.50    0.35    --  -40.28  19.00 150.00  144
 15  ω   -114.00 -16.00   0.50    0.35    --  -40.28 -57.00-150.00  196
 16  ω      9.00 114.00   0.50    0.35    --   40.28  77.00  60.00  210
 17  ω    -41.00  27.00   0.50    0.35    --   40.28 -19.00-120.00  136
 18  ω   -112.00 -24.00   0.50    1.41    --  -97.00 125.00   0.00  176
 19  ω   -112.00 -24.00   0.50    1.41    --  -97.00 125.00 120.00  176
 20  ω   -172.00 -71.00   0.50    1.41    --  -97.00 -59.00-135.62  202
 21  ω    -53.00 -20.00   0.50    1.41    --  -97.00  45.00 -90.00   66
 22  ω   -172.00 -72.00   0.50    1.41    --  -97.00 -62.00 178.93  200
 23  ω    -53.00 -20.00   0.50    1.41    --  -97.00  45.00  30.00   66
 24  ω   -171.00 -73.00   0.50    1.41    --  -97.00 -54.00 -76.90  196
 25  ω   -173.00 -87.00   0.50    1.41    --  -97.00 -94.00  90.00  172
 26  ω    -53.00 -20.00   0.50    1.41    --  -97.00  45.00  60.00   66
 27  ω    -73.00 -22.00   0.50    1.41    --  -97.00  61.00 -90.00  102
 28  ω   -171.00 -73.00   0.50    1.41    --  -97.00 -54.00  40.50  196
 29  ω   -171.00 -73.00   0.50    1.41    --  -97.00 -54.00  40.50  196
 30  ω   -172.00 -72.00   0.50    1.41    --  -97.00 -62.00 178.93  200
 31  ω     76.00 175.00   0.50    1.41    --  106.28 125.00  90.00  198
 32  ω     33.00 111.00   0.50    1.41    --  106.28-125.00-150.00  156
 33  ω     32.00  69.00   0.50    1.41    --  106.28 -61.00 120.00   74
 34  ω     30.00 105.00   0.50    1.41    --  106.28 -94.00 -90.00  150
 35  ω     33.00 111.00   0.50    1.41    --  106.28-125.00  60.00  156
 36  ω     32.00 100.00   0.50    1.41    --  106.28 -77.00 120.00  136
 37  ω     81.00 175.00   0.50    1.41    --  106.28  45.00  90.00  188
 38  ω     33.00 111.00   0.50    1.41    --  106.28-125.00-120.00  156
 39  ω     72.00 110.00   0.50    1.41    --  106.28-125.00  90.00   76
 40  ω     81.00 134.00   0.50    1.41    --  106.28  61.00 120.00  106
 41  ω    146.00 172.00   0.50    1.41    --  106.28  61.00 120.00   52
 42  ω    123.00 173.00   0.50    1.41    --  106.28 125.00  90.00  100
 43  ω     34.00  90.00   0.50    1.41    --  106.28 -77.00 -30.00  112
 44  ω     36.00  69.00   0.50    1.41    --  106.28 -61.00-180.00   66
;
_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      0.0191286000
_diffrn_orient_matrix_UB_12      -0.0348346000
_diffrn_orient_matrix_UB_13      0.1092287000
_diffrn_orient_matrix_UB_21      -0.1079940000
_diffrn_orient_matrix_UB_22      -0.0185289000
_diffrn_orient_matrix_UB_23      0.0208071000
_diffrn_orient_matrix_UB_31      0.0338685000
_diffrn_orient_matrix_UB_32      -0.1114819000
_diffrn_orient_matrix_UB_33      0.0016080000
_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  0.0688
_diffrn_reflns_av_unetI/netI     0.0523
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            51703
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.584
_diffrn_reflns_theta_min         3.190
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.672
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86553
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.121a (Rigaku Oxford Diffraction, 2024)
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    1.702
_exptl_crystal_description       block
_exptl_crystal_F_000             1344
_refine_diff_density_max         1.850
_refine_diff_density_min         -0.589
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     785
_refine_ls_number_reflns         10211
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0604
_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)+(0.0432P)²+10.6872P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1550
_refine_ls_wR_factor_ref         0.1631
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8107
_reflns_number_total             10211
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce00680e2.cif
_cod_data_source_block           dntt_asf6_200k
_cod_depositor_comments
'Adding full bibliography for 1575411--1575428.cif.'
_cod_original_formula_sum        'C24.40 H14 As0.80 Cl0.40 F4.80 S2'
_cod_database_code               1575423
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C244  H140  Cl4  F48  S20  As8  '
_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
;
43e601cf39ad0bce8380fdb3c3ae8f253d1228
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 As1-F9 \\sim As1-F9A
 with sigma of 0.02
 As1-F5 \\sim As1-F5A
 with sigma of 0.02
 As1-F3 \\sim As1-F3A
 with sigma of 0.02
 As1-F7 \\sim As1-F7A
 with sigma of 0.02
 As1-F4 \\sim As1-F4A
 with sigma of 0.02
 As1-F8 \\sim As1-F8A
 with sigma of 0.02
3. Others
 Sof(F7A)=Sof(F4A)=Sof(F3A)=Sof(F8A)=Sof(F5A)=Sof(F9A)=1-FVAR(1)
 Sof(F9)=Sof(F5)=Sof(F3)=Sof(F7)=Sof(F4)=Sof(F8)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C49(H49), C38(H38), C55(H55), C27(H27), C31(H31), C20(H20), C62(H62),
 C23(H23), C42(H42), C60(H60), C25(H25), C44(H44), C57(H57), C36(H36), C33(H33),
  C67(H67), C59(H59), C72(H72), C22(H22), C45(H45), C74(H74), C24(H24),
 C58(H58), C34(H34), C47(H47), C35(H35), C69(H69), C71(H71), C46(H46), C70(H70),
  C78(H78), C81(H81), C82(H82), C79(H79), C80(H80)
;
_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 1.342
_oxdiff_exptl_absorpt_empirical_full_min 0.817
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
As1 As 0.51908(5) 0.32242(4) 0.75569(4) 0.04136(16) Uani 1 1 d D . . . .
As10 As 0.08019(4) 0.07026(5) 0.25702(4) 0.04317(17) Uani 1 1 d . . . . .
S29 S 0.33350(9) 0.38058(8) 0.44680(8) 0.0326(2) Uani 1 1 d . . . . .
S40 S 0.08587(8) 0.24103(9) 0.46930(8) 0.0327(2) Uani 1 1 d . . . . .
S53 S 0.25858(8) 0.02113(8) 0.55104(8) 0.0333(2) Uani 1 1 d . . . . .
S64 S 0.50838(8) 0.15579(9) 0.53872(8) 0.0331(2) Uani 1 1 d . . . . .
S65 S -0.12325(9) 0.42803(10) 0.51004(10) 0.0426(3) Uani 1 1 d . . . . .
Cl83 Cl -0.20529(18) 0.37361(18) 0.22019(12) 0.0923(7) Uani 1 1 d . . . . .
F14 F -0.0076(3) 0.0204(3) 0.3402(3) 0.0679(10) Uani 1 1 d . . . . .
F12 F 0.1670(3) 0.1212(3) 0.1757(3) 0.0730(11) Uani 1 1 d . . . . .
F11 F 0.1522(3) 0.0645(4) 0.3485(3) 0.0909(15) Uani 1 1 d . . . . .
F16 F 0.0064(4) 0.0758(4) 0.1669(3) 0.1017(17) Uani 1 1 d . . . . .
F13 F 0.1334(4) -0.0508(4) 0.2643(4) 0.0931(14) Uani 1 1 d . . . . .
C19 C 0.2247(3) 0.3372(3) 0.3288(3) 0.0305(9) Uani 1 1 d . . . . .
C48 C 0.3427(4) 0.0156(3) 0.8469(3) 0.0333(10) Uani 1 1 d . . . . .
C50 C 0.3661(3) 0.0591(3) 0.6741(3) 0.0305(9) Uani 1 1 d . . . . .
C17 C 0.2368(3) 0.3174(3) 0.4944(3) 0.0302(9) Uani 1 1 d . . . . .
C21 C 0.2462(3) 0.3764(3) 0.1557(3) 0.0325(10) Uani 1 1 d . . . . .
C39 C 0.1950(3) 0.2821(3) 0.5886(3) 0.0304(9) Uani 1 1 d . . . . .
C52 C 0.3577(3) 0.0822(3) 0.5076(3) 0.0298(9) Uani 1 1 d . . . . .
C51 C 0.4081(3) 0.0972(3) 0.5804(3) 0.0301(9) Uani 1 1 d . . . . .
C18 C 0.1844(3) 0.3004(3) 0.4237(3) 0.0302(9) Uani 1 1 d . . . . .
F9 F 0.4403(9) 0.2512(10) 0.8299(8) 0.067(3) Uani 0.497(10) 1 d D . P A 1
C37 C 0.1709(4) 0.2407(4) 0.7616(3) 0.0356(10) Uani 1 1 d . . . . .
C26 C 0.3293(4) 0.4229(3) 0.1580(3) 0.0335(10) Uani 1 1 d . . . . .
C56 C 0.5179(4) 0.2009(4) 0.2500(3) 0.0360(10) Uani 1 1 d . . . . .
C63 C 0.4023(3) 0.1183(3) 0.4141(3) 0.0315(9) Uani 1 1 d . . . . .
F15 F 0.0256(4) 0.1912(4) 0.2527(5) 0.1058(17) Uani 1 1 d . . . . .
C49 C 0.3957(4) 0.0607(3) 0.7617(3) 0.0330(10) Uani 1 1 d . . . . .
H49 H 0.450803 0.091578 0.764461 0.040 Uiso 1 1 calc R U . . .
C38 C 0.2251(4) 0.2830(3) 0.6765(3) 0.0337(10) Uani 1 1 d . . . . .
H38 H 0.281711 0.311769 0.679319 0.040 Uiso 1 1 calc R U . . .
C55 C 0.5447(4) 0.2005(4) 0.3410(3) 0.0358(10) Uani 1 1 d . . . . .
H55 H 0.601291 0.227624 0.347207 0.043 Uiso 1 1 calc R U . . .
C28 C 0.3087(3) 0.3837(3) 0.3296(3) 0.0317(9) Uani 1 1 d . . . . .
C61 C 0.4323(4) 0.1587(4) 0.2424(3) 0.0364(10) Uani 1 1 d . . . . .
C30 C 0.1093(3) 0.2389(3) 0.5858(3) 0.0321(9) Uani 1 1 d . . . . .
C27 C 0.3605(4) 0.4248(3) 0.2478(3) 0.0336(10) Uani 1 1 d . . . . .
H27 H 0.416595 0.454311 0.250369 0.040 Uiso 1 1 calc R U . . .
C31 C 0.0547(4) 0.1991(4) 0.6668(3) 0.0352(10) Uani 1 1 d . . . . .
H31 H -0.002606 0.171889 0.662964 0.042 Uiso 1 1 calc R U . . .
C54 C 0.4877(3) 0.1603(3) 0.4203(3) 0.0321(9) Uani 1 1 d . . . . .
C20 C 0.1930(3) 0.3336(3) 0.2425(3) 0.0319(9) Uani 1 1 d . . . . .
H20 H 0.136979 0.303320 0.241424 0.038 Uiso 1 1 calc R U . . .
C68 C 0.1229(4) 0.6140(4) 0.2023(4) 0.0408(11) Uani 1 1 d . . . . .
C62 C 0.3758(4) 0.1181(4) 0.3249(4) 0.0363(10) Uani 1 1 d . . . . .
H62 H 0.319272 0.090367 0.319829 0.044 Uiso 1 1 calc R U . . .
C75 C 0.0171(4) 0.5291(3) 0.3701(4) 0.0381(11) Uani 1 1 d . . . . .
C41 C 0.2820(3) 0.0144(3) 0.6699(3) 0.0323(9) Uani 1 1 d . . . . .
C32 C 0.0857(4) 0.1994(4) 0.7565(3) 0.0372(11) Uani 1 1 d . . . . .
C23 C 0.2684(4) 0.4151(4) -0.0168(4) 0.0417(12) Uani 1 1 d . . . . .
H23 H 0.249354 0.411925 -0.076236 0.050 Uiso 1 1 calc R U . . .
C42 C 0.2291(4) -0.0278(4) 0.7507(4) 0.0369(10) Uani 1 1 d . . . . .
H42 H 0.172398 -0.055743 0.746350 0.044 Uiso 1 1 calc R U . . .
C43 C 0.2596(4) -0.0295(4) 0.8415(4) 0.0373(10) Uani 1 1 d . . . . .
C60 C 0.4066(4) 0.1617(4) 0.1492(4) 0.0428(12) Uani 1 1 d . . . . .
H60 H 0.350477 0.134225 0.142384 0.051 Uiso 1 1 calc R U . . .
C25 C 0.3789(4) 0.4659(4) 0.0712(4) 0.0405(11) Uani 1 1 d . . . . .
H25 H 0.433855 0.497932 0.071621 0.049 Uiso 1 1 calc R U . . .
C76 C -0.0249(4) 0.4911(4) 0.4660(4) 0.0402(11) Uani 1 1 d . . . . .
C44 C 0.2093(4) -0.0754(4) 0.9282(4) 0.0442(12) Uani 1 1 d . . . . .
H44 H 0.153030 -0.104985 0.926315 0.053 Uiso 1 1 calc R U . . .
C57 C 0.5730(4) 0.2431(4) 0.1654(4) 0.0438(12) Uani 1 1 d . . . . .
H57 H 0.629620 0.271095 0.169703 0.053 Uiso 1 1 calc R U . . .
C36 C 0.2019(4) 0.2380(4) 0.8525(4) 0.0429(12) Uani 1 1 d . . . . .
H36 H 0.258798 0.265817 0.856387 0.052 Uiso 1 1 calc R U . . .
C33 C 0.0333(4) 0.1568(4) 0.8428(4) 0.0440(12) Uani 1 1 d . . . . .
H33 H -0.024668 0.129877 0.840522 0.053 Uiso 1 1 calc R U . . .
C67 C 0.1528(4) 0.6167(4) 0.2906(4) 0.0448(12) Uani 1 1 d . . . . .
H67 H 0.208319 0.646831 0.293742 0.054 Uiso 1 1 calc R U . . .
C66 C 0.0995(4) 0.5744(4) 0.3723(4) 0.0420(11) Uani 1 1 d . . . . .
C59 C 0.4621(4) 0.2037(4) 0.0696(4) 0.0484(14) Uani 1 1 d . . . . .
H59 H 0.443784 0.205394 0.007969 0.058 Uiso 1 1 calc R U . . .
C72 C 0.0118(4) 0.5705(4) 0.1051(4) 0.0463(13) Uani 1 1 d . . . . .
H72 H -0.043380 0.540304 0.100923 0.056 Uiso 1 1 calc R U . . .
C22 C 0.2166(4) 0.3732(4) 0.0668(4) 0.0400(11) Uani 1 1 d . . . . .
H22 H 0.161278 0.342245 0.064650 0.048 Uiso 1 1 calc R U . . .
C45 C 0.2418(4) -0.0773(4) 1.0153(4) 0.0487(13) Uani 1 1 d . . . . .
H45 H 0.207723 -0.109194 1.072886 0.058 Uiso 1 1 calc R U . . .
C74 C -0.0131(4) 0.5256(4) 0.2825(4) 0.0449(12) Uani 1 1 d . . . . .
H74 H -0.068377 0.494613 0.280713 0.054 Uiso 1 1 calc R U . . .
C24 C 0.3490(4) 0.4624(4) -0.0145(4) 0.0444(12) Uani 1 1 d . . . . .
H24 H 0.383216 0.492305 -0.072601 0.053 Uiso 1 1 calc R U . . .
C73 C 0.0396(4) 0.5687(4) 0.1970(4) 0.0419(12) Uani 1 1 d . . . . .
F5 F 0.5994(7) 0.3923(8) 0.6772(7) 0.057(2) Uani 0.497(10) 1 d D . P A 1
C58 C 0.5457(5) 0.2441(4) 0.0779(4) 0.0517(14) Uani 1 1 d . . . . .
H58 H 0.583639 0.272511 0.021974 0.062 Uiso 1 1 calc R U . . .
C34 C 0.0658(5) 0.1543(4) 0.9301(4) 0.0491(14) Uani 1 1 d . . . . .
H34 H 0.030784 0.124376 0.987662 0.059 Uiso 1 1 calc R U . . .
C47 C 0.3727(4) 0.0128(4) 0.9379(4) 0.0424(12) Uani 1 1 d . . . . .
H47 H 0.427737 0.043389 0.941444 0.051 Uiso 1 1 calc R U . . .
C35 C 0.1497(5) 0.1953(4) 0.9348(4) 0.0501(14) Uani 1 1 d . . . . .
H35 H 0.170793 0.193584 0.995427 0.060 Uiso 1 1 calc R U . . .
C69 C 0.1750(4) 0.6576(4) 0.1148(4) 0.0496(13) Uani 1 1 d . . . . .
H69 H 0.231315 0.687111 0.116784 0.060 Uiso 1 1 calc R U . . .
C71 C 0.0621(5) 0.6143(4) 0.0230(4) 0.0518(14) Uani 1 1 d . . . . .
H71 H 0.041476 0.615587 -0.037711 0.062 Uiso 1 1 calc R U . . .
C46 C 0.3234(4) -0.0337(4) 1.0212(4) 0.0460(13) Uani 1 1 d . . . . .
H46 H 0.344669 -0.035982 1.081988 0.055 Uiso 1 1 calc R U . . .
C70 C 0.1452(5) 0.6576(4) 0.0287(4) 0.0539(15) Uani 1 1 d . . . . .
H70 H 0.180902 0.687307 -0.028486 0.065 Uiso 1 1 calc R U . . .
F3 F 0.4785(9) 0.2858(8) 0.6708(6) 0.065(3) Uani 0.497(10) 1 d D . P A 1
C78 C -0.1732(5) 0.2343(4) 0.3972(4) 0.0504(13) Uani 1 1 d . . . . .
H78 H -0.120355 0.199817 0.368091 0.060 Uiso 1 1 calc R U . . .
C77 C -0.2301(4) 0.3237(4) 0.3430(4) 0.0487(13) Uani 1 1 d . . . . .
C81 C -0.3264(5) 0.3312(7) 0.4835(6) 0.069(2) Uani 1 1 d . . . . .
H81 H -0.379056 0.363780 0.514393 0.083 Uiso 1 1 calc R U . . .
C82 C -0.3095(5) 0.3746(5) 0.3847(6) 0.0674(19) Uani 1 1 d . . . . .
H82 H -0.350147 0.436347 0.347102 0.081 Uiso 1 1 calc R U . . .
C79 C -0.1928(6) 0.1941(5) 0.4944(5) 0.067(2) Uani 1 1 d . . . . .
H79 H -0.153064 0.131994 0.532495 0.080 Uiso 1 1 calc R U . . .
C80 C -0.2677(6) 0.2425(6) 0.5356(5) 0.071(2) Uani 1 1 d . . . . .
H80 H -0.280014 0.213966 0.602831 0.085 Uiso 1 1 calc R U . . .
F7 F 0.3982(7) 0.3844(6) 0.7678(6) 0.077(3) Uani 0.497(10) 1 d D . P A 1
F4 F 0.6345(6) 0.2603(10) 0.7501(8) 0.097(4) Uani 0.497(10) 1 d D . P A 1
F8 F 0.5515(9) 0.3638(8) 0.8459(5) 0.069(3) Uani 0.497(10) 1 d D . P A 1
F7A F 0.4622(7) 0.4286(7) 0.7789(7) 0.080(3) Uani 0.503(10) 1 d D . P A 2
F4A F 0.5780(8) 0.2140(6) 0.7281(7) 0.088(4) Uani 0.503(10) 1 d D . P A 2
F3A F 0.4443(9) 0.3482(11) 0.6595(7) 0.084(4) Uani 0.503(10) 1 d D . P A 2
F8A F 0.6007(7) 0.2959(11) 0.8465(6) 0.085(3) Uani 0.503(10) 1 d D . P A 2
F5A F 0.5415(12) 0.4336(9) 0.6712(6) 0.081(4) Uani 0.503(10) 1 d D . P A 2
F9A F 0.4896(9) 0.2164(7) 0.8437(7) 0.059(3) Uani 0.503(10) 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'
As As -0.9300 1.0051 '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'
F F 0.0727 0.0534 '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
F9 As1 F5 177.8(5) . . ?
F9 As1 F7 62.5(6) . . ?
F9 As1 F8 92.4(5) . . ?
F5 As1 F7 118.3(5) . . ?
F5 As1 F8 89.7(4) . . ?
F3 As1 F9 84.9(5) . . ?
F3 As1 F5 93.1(5) . . ?
F3 As1 F7 88.8(5) . . ?
F3 As1 F8 175.5(6) . . ?
F4 As1 F9 115.4(7) . . ?
F4 As1 F5 63.9(6) . . ?
F4 As1 F3 93.0(6) . . ?
F4 As1 F7 177.1(5) . . ?
F4 As1 F8 91.5(6) . . ?
F8 As1 F7 86.7(5) . . ?
F7A As1 F4A 178.4(5) . . ?
F7A As1 F3A 92.4(6) . . ?
F7A As1 F8A 90.1(6) . . ?
F7A As1 F5A 66.1(6) . . ?
F7A As1 F9A 109.7(5) . . ?
F3A As1 F4A 86.4(6) . . ?
F3A As1 F9A 107.6(6) . . ?
F8A As1 F4A 91.1(6) . . ?
F8A As1 F3A 176.0(6) . . ?
F8A As1 F5A 105.9(6) . . ?
F8A As1 F9A 74.6(6) . . ?
F5A As1 F4A 112.5(6) . . ?
F5A As1 F3A 72.3(6) . . ?
F5A As1 F9A 175.7(6) . . ?
F9A As1 F4A 71.7(5) . . ?
F12 As10 F14 179.0(2) . . ?
F12 As10 F15 89.0(2) . . ?
F11 As10 F14 89.53(18) . . ?
F11 As10 F12 89.86(19) . . ?
F11 As10 F15 88.4(3) . . ?
F16 As10 F14 89.50(19) . . ?
F16 As10 F12 91.1(2) . . ?
F16 As10 F11 179.0(2) . . ?
F16 As10 F15 91.2(3) . . ?
F13 As10 F14 88.6(2) . . ?
F13 As10 F12 92.3(2) . . ?
F13 As10 F11 90.8(3) . . ?
F13 As10 F16 89.5(3) . . ?
F13 As10 F15 178.5(3) . . ?
F15 As10 F14 90.2(2) . . ?
C17 S29 C28 91.4(2) . . ?
C18 S40 C30 91.0(2) . . ?
C52 S53 C41 90.9(2) . . ?
C51 S64 C54 90.8(2) . . ?
C76 S65 C66 89.8(3) . 2_566 ?
C18 C19 C28 110.6(4) . . ?
C20 C19 C18 129.2(4) . . ?
C20 C19 C28 120.2(4) . . ?
C49 C48 C43 119.8(4) . . ?
C47 C48 C49 120.7(5) . . ?
C47 C48 C43 119.4(5) . . ?
C51 C50 C41 110.3(4) . . ?
C49 C50 C51 129.4(4) . . ?
C49 C50 C41 120.2(4) . . ?
C39 C17 S29 134.2(4) . . ?
C18 C17 S29 112.7(3) . . ?
C18 C17 C39 113.0(4) . . ?
C26 C21 C20 120.1(4) . . ?
C22 C21 C26 119.6(4) . . ?
C22 C21 C20 120.2(5) . . ?
C17 C39 C30 110.1(4) . . ?
C38 C39 C17 130.6(4) . . ?
C38 C39 C30 119.4(4) . . ?
C51 C52 S53 112.9(3) . . ?
C51 C52 C63 113.1(4) . . ?
C63 C52 S53 134.0(4) . . ?
C50 C51 S64 132.8(4) . . ?
C52 C51 S64 113.5(3) . . ?
C52 C51 C50 113.7(4) . . ?
C19 C18 S40 133.3(4) . . ?
C17 C18 S40 113.3(3) . . ?
C17 C18 C19 113.4(4) . . ?
C38 C37 C32 119.9(4) . . ?
C38 C37 C36 120.6(5) . . ?
C32 C37 C36 119.5(5) . . ?
C21 C26 C27 119.8(4) . . ?
C25 C26 C21 118.7(4) . . ?
C25 C26 C27 121.5(5) . . ?
C55 C56 C61 119.6(4) . . ?
C55 C56 C57 121.4(5) . . ?
C57 C56 C61 119.0(5) . . ?
C54 C63 C52 110.0(4) . . ?
C62 C63 C52 131.0(4) . . ?
C62 C63 C54 119.0(4) . . ?
C50 C49 C48 119.2(4) . . ?
C39 C38 C37 119.6(5) . . ?
C54 C55 C56 119.0(5) . . ?
C19 C28 S29 111.9(3) . . ?
C27 C28 S29 126.1(4) . . ?
C27 C28 C19 122.0(4) . . ?
C62 C61 C56 119.9(4) . . ?
C62 C61 C60 121.9(5) . . ?
C60 C61 C56 118.1(5) . . ?
C39 C30 S40 112.5(3) . . ?
C31 C30 S40 125.3(4) . . ?
C31 C30 C39 122.2(4) . . ?
C28 C27 C26 119.1(4) . . ?
C30 C31 C32 118.5(5) . . ?
C63 C54 S64 112.6(3) . . ?
C55 C54 S64 125.2(4) . . ?
C55 C54 C63 122.2(4) . . ?
C19 C20 C21 118.7(4) . . ?
C67 C68 C73 121.3(5) . . ?
C67 C68 C69 120.7(5) . . ?
C73 C68 C69 118.1(5) . . ?
C63 C62 C61 120.2(5) . . ?
C66 C75 C76 110.5(5) . . ?
C74 C75 C76 129.4(5) . . ?
C74 C75 C66 120.1(5) . . ?
C50 C41 S53 112.2(3) . . ?
C42 C41 S53 126.3(4) . . ?
C42 C41 C50 121.5(4) . . ?
C37 C32 C31 120.5(4) . . ?
C33 C32 C37 118.8(5) . . ?
C33 C32 C31 120.8(5) . . ?
C22 C23 C24 120.5(5) . . ?
C41 C42 C43 119.2(5) . . ?
C42 C43 C48 120.0(4) . . ?
C44 C43 C48 118.4(5) . . ?
C44 C43 C42 121.7(5) . . ?
C59 C60 C61 120.7(5) . . ?
C24 C25 C26 120.9(5) . . ?
C75 C76 S65 132.7(4) . . ?
C76 C76 S65 114.7(6) 2_566 . ?
C76 C76 C75 112.6(6) 2_566 . ?
C45 C44 C43 120.2(5) . . ?
C58 C57 C56 120.9(6) . . ?
C35 C36 C37 120.1(6) . . ?
C34 C33 C32 120.4(5) . . ?
C66 C67 C68 118.2(5) . . ?
C75 C66 S65 112.4(4) . 2_566 ?
C67 C66 S65 125.3(4) . 2_566 ?
C67 C66 C75 122.3(5) . . ?
C60 C59 C58 120.7(5) . . ?
C71 C72 C73 121.8(6) . . ?
C23 C22 C21 119.7(5) . . ?
C44 C45 C46 121.7(5) . . ?
C75 C74 C73 119.3(5) . . ?
C25 C24 C23 120.5(5) . . ?
C72 C73 C68 118.5(5) . . ?
C74 C73 C68 118.9(5) . . ?
C74 C73 C72 122.5(5) . . ?
C57 C58 C59 120.7(5) . . ?
C33 C34 C35 120.7(5) . . ?
C46 C47 C48 121.0(5) . . ?
C36 C35 C34 120.6(5) . . ?
C70 C69 C68 121.1(6) . . ?
C72 C71 C70 119.5(5) . . ?
C47 C46 C45 119.2(5) . . ?
C69 C70 C71 121.0(6) . . ?
C77 C78 C79 119.7(6) . . ?
C78 C77 Cl83 119.4(5) . . ?
C78 C77 C82 120.8(6) . . ?
C82 C77 Cl83 119.8(5) . . ?
C80 C81 C82 120.2(7) . . ?
C81 C82 C77 117.5(6) . . ?
C80 C79 C78 120.2(7) . . ?
C79 C80 C81 121.6(7) . . ?
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
As1 F9 1.692(8) . ?
As1 F5 1.725(8) . ?
As1 F3 1.669(7) . ?
As1 F7 1.742(8) . ?
As1 F4 1.662(8) . ?
As1 F8 1.735(6) . ?
As1 F7A 1.677(8) . ?
As1 F4A 1.745(7) . ?
As1 F3A 1.704(8) . ?
As1 F8A 1.701(7) . ?
As1 F5A 1.703(8) . ?
As1 F9A 1.707(8) . ?
As10 F14 1.721(3) . ?
As10 F12 1.702(3) . ?
As10 F11 1.698(4) . ?
As10 F16 1.698(4) . ?
As10 F13 1.689(5) . ?
As10 F15 1.704(5) . ?
S29 C17 1.712(5) . ?
S29 C28 1.768(5) . ?
S40 C18 1.700(5) . ?
S40 C30 1.758(5) . ?
S53 C52 1.715(5) . ?
S53 C41 1.771(5) . ?
S64 C51 1.707(5) . ?
S64 C54 1.765(5) . ?
S65 C76 1.722(5) . ?
S65 C66 1.774(6) 2_566 ?
Cl83 C77 1.737(6) . ?
C19 C18 1.426(6) . ?
C19 C28 1.431(6) . ?
C19 C20 1.392(6) . ?
C48 C49 1.417(7) . ?
C48 C43 1.425(7) . ?
C48 C47 1.415(7) . ?
C50 C51 1.421(6) . ?
C50 C49 1.389(6) . ?
C50 C41 1.429(6) . ?
C17 C39 1.422(6) . ?
C17 C18 1.415(6) . ?
C21 C26 1.425(7) . ?
C21 C20 1.428(6) . ?
C21 C22 1.416(7) . ?
C39 C38 1.391(6) . ?
C39 C30 1.430(6) . ?
C52 C51 1.410(6) . ?
C52 C63 1.430(6) . ?
C37 C38 1.416(7) . ?
C37 C32 1.418(7) . ?
C37 C36 1.419(7) . ?
C26 C27 1.430(7) . ?
C26 C25 1.403(7) . ?
C56 C55 1.413(7) . ?
C56 C61 1.438(7) . ?
C56 C57 1.417(7) . ?
C63 C54 1.429(6) . ?
C63 C62 1.389(6) . ?
C55 C54 1.372(7) . ?
C28 C27 1.359(7) . ?
C61 C62 1.401(7) . ?
C61 C60 1.426(7) . ?
C30 C31 1.369(7) . ?
C31 C32 1.419(7) . ?
C68 C67 1.406(7) . ?
C68 C73 1.429(8) . ?
C68 C69 1.429(8) . ?
C75 C76 1.448(8) . ?
C75 C66 1.406(7) . ?
C75 C74 1.401(7) . ?
C41 C42 1.361(7) . ?
C32 C33 1.416(7) . ?
C23 C22 1.381(7) . ?
C23 C24 1.401(8) . ?
C42 C43 1.422(7) . ?
C43 C44 1.415(7) . ?
C60 C59 1.369(8) . ?
C25 C24 1.373(7) . ?
C76 C76 1.366(10) 2_566 ?
C44 C45 1.378(8) . ?
C57 C58 1.362(8) . ?
C36 C35 1.374(8) . ?
C33 C34 1.377(8) . ?
C67 C66 1.373(8) . ?
C59 C58 1.402(9) . ?
C72 C73 1.423(7) . ?
C72 C71 1.361(8) . ?
C45 C46 1.395(8) . ?
C74 C73 1.411(8) . ?
C34 C35 1.396(9) . ?
C47 C46 1.376(8) . ?
C69 C70 1.360(9) . ?
C71 C70 1.410(9) . ?
C78 C77 1.363(8) . ?
C78 C79 1.376(8) . ?
C77 C82 1.404(10) . ?
C81 C82 1.395(11) . ?
C81 C80 1.358(11) . ?
C79 C80 1.342(11) . ?
