#------------------------------------------------------------------------------
#$Date: 2025-06-04 03:40:16 +0300 (Wed, 04 Jun 2025) $
#$Revision: 299955 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/38/7063843.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_7063843
loop_
_publ_author_name
'Beau, Maxime'
'Jeon, Ie-Rang'
'Jeannin, Olivier'
'Guizouarn, Thierry'
'Fourmigué, Marc'
_publ_section_title
;
 Activation of chalcogen bonding in tetrathiafulvalene derivatives with
 Se/S differentiation
;
_journal_name_full               'New Journal of Chemistry'
_journal_paper_doi               10.1039/D5NJ01745A
_journal_year                    2025
_chemical_formula_moiety         '	C10 H12 S6 Se2, Cl O4'
_chemical_formula_sum            'C10 H12 Cl O4 S6 Se2'
_chemical_formula_weight         581.93
_chemical_name_common            '[(MeSe)2(MeS)2TTF][ClO4]'
_chemical_name_systematic
'4,5-bis(methylseleno)-4',5'-bis(methylthio)-tetrathiafulvalenium, perchlorate'
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'iterative - e.g. charge flipping method'
_atom_sites_solution_secondary   'iterative - e.g. charge flipping method'
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2019-07-08T10:13:09-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2025-04-22 deposited with the CCDC.	2025-05-30 downloaded from the CCDC.
;
_cell_angle_alpha                110.984(3)
_cell_angle_beta                 97.116(4)
_cell_angle_gamma                101.161(3)
_cell_formula_units_Z            2
_cell_length_a                   7.6170(8)
_cell_length_b                   10.9542(12)
_cell_length_c                   12.8890(14)
_cell_measurement_reflns_used    9977
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.99
_cell_measurement_theta_min      3.01
_cell_measurement_wavelength     0.71073
_cell_volume                     962.96(18)
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis,2007)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_UB_11      -0.071279
_diffrn_orient_matrix_UB_12      0.056489
_diffrn_orient_matrix_UB_13      -0.024091
_diffrn_orient_matrix_UB_21      -0.014955
_diffrn_orient_matrix_UB_22      -0.061098
_diffrn_orient_matrix_UB_23      -0.081418
_diffrn_orient_matrix_UB_31      -0.115915
_diffrn_orient_matrix_UB_32      -0.057537
_diffrn_orient_matrix_UB_33      0.004144
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23609
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.548
_diffrn_reflns_theta_min         2.108
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.64
_exptl_absorpt_correction_T_max  0.831
_exptl_absorpt_correction_T_min  0.612
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.007
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             570
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.866
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     231
_refine_ls_number_reflns         4423
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0472
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0351P)²+2.5804P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0998
_refine_ls_wR_factor_ref         0.1194
_reflns_Friedel_coverage         0
_reflns_number_gt                3356
_reflns_number_total             4423
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5nj01745a2.cif
_cod_data_source_block           shelx_CCDC3
_cod_database_code               7063843
loop_
_symmetry_equiv_pos_as_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
C1 C 0.8382(6) 0.0661(4) 0.4034(3) 0.0317(9) Uani 1 1 d . . . . .
C2 C 0.8223(6) 0.0237(5) 0.1931(4) 0.0405(10) Uani 1 1 d . . . . .
C3 C 0.9225(6) 0.1539(5) 0.2525(4) 0.0397(10) Uani 1 1 d . . . . .
C6 C 0.8057(6) 0.0509(4) 0.5019(3) 0.0319(9) Uani 1 1 d . . . . .
C7 C 0.7699(6) 0.0853(4) 0.7047(3) 0.0354(9) Uani 1 1 d . . . . .
C8 C 0.6772(6) -0.0438(4) 0.6397(4) 0.0345(9) Uani 1 1 d . . . . .
O1 O 0.7748(6) 0.5839(5) 0.3699(3) 0.0741(12) Uani 1 1 d . . . . .
O2 O 0.5575(16) 0.6374(12) 0.2649(9) 0.0884(15) Uani 0.548(11) 1 d . . P . .
O3 O 0.777(2) 0.5301(11) 0.1784(12) 0.0884(15) Uani 0.548(11) 1 d . . P . .
O4 O 0.5392(18) 0.4123(11) 0.2331(9) 0.0884(15) Uani 0.548(11) 1 d . . P . .
S1 S 0.75234(16) -0.06666(12) 0.27284(9) 0.0397(3) Uani 1 1 d . . . . .
S2 S 0.96319(16) 0.21219(11) 0.39902(9) 0.0371(3) Uani 1 1 d . . . . .
S5 S 0.88313(16) 0.17802(11) 0.63586(9) 0.0369(3) Uani 1 1 d . . . . .
S6 S 0.67966(15) -0.10134(11) 0.49566(9) 0.0359(2) Uani 1 1 d . . . . .
C4A C 0.663(2) -0.2348(19) 0.0202(15) 0.100(6) Uani 0.709(2) 1 d . . P A 1
H4A1 H 0.6316 -0.2872 -0.0603 0.15 Uiso 0.709(2) 1 calc R U P A 1
H4A2 H 0.7466 -0.2708 0.0557 0.15 Uiso 0.709(2) 1 calc R U P A 1
H4A3 H 0.5547 -0.2387 0.0508 0.15 Uiso 0.709(2) 1 calc R U P A 1
C5A C 1.111(9) 0.418(7) 0.303(7) 0.068(5) Uani 0.709(2) 1 d . . P A 1
H5A1 H 1.1702 0.4822 0.2757 0.103 Uiso 0.709(2) 1 calc R U P A 1
H5A2 H 1.0116 0.4472 0.3353 0.103 Uiso 0.709(2) 1 calc R U P A 1
H5A3 H 1.1973 0.411 0.3604 0.103 Uiso 0.709(2) 1 calc R U P A 1
C9A C 0.814(5) 0.337(3) 0.8852(19) 0.065(3) Uani 0.709(2) 1 d . . P A 1
H9A1 H 0.8321 0.3903 0.9651 0.098 Uiso 0.709(2) 1 calc R U P A 1
H9A2 H 0.9124 0.3723 0.8559 0.098 Uiso 0.709(2) 1 calc R U P A 1
H9A3 H 0.7 0.3411 0.8465 0.098 Uiso 0.709(2) 1 calc R U P A 1
C10A C 0.456(3) -0.3255(8) 0.5528(18) 0.047(2) Uani 0.709(2) 1 d . . P A 1
H10A H 0.3926 -0.3997 0.5682 0.071 Uiso 0.709(2) 1 calc R U P A 1
H10B H 0.3719 -0.3021 0.506 0.071 Uiso 0.709(2) 1 calc R U P A 1
H10C H 0.5512 -0.3514 0.5139 0.071 Uiso 0.709(2) 1 calc R U P A 1
S3 S 0.774(4) -0.056(3) 0.0482(17) 0.068(2) Uani 0.709(2) 1 d . . P A 1
S4 S 1.024(4) 0.257(3) 0.1883(18) 0.0573(19) Uani 0.709(2) 1 d . . P A 1
Se1A Se 0.8059(4) 0.15445(14) 0.8618(2) 0.0514(4) Uani 0.709(2) 1 d . . P A 1
Se2A Se 0.5659(7) -0.1680(5) 0.6974(4) 0.0419(4) Uani 0.709(2) 1 d . . P A 1
C4B C 0.609(7) -0.187(5) 0.010(4) 0.100(6) Uani 0.291(2) 1 d . . P A 2
H4B1 H 0.5642 -0.236 -0.07 0.15 Uiso 0.291(2) 1 calc R U P A 2
H4B2 H 0.6644 -0.2418 0.0413 0.15 Uiso 0.291(2) 1 calc R U P A 2
H4B3 H 0.5096 -0.1654 0.046 0.15 Uiso 0.291(2) 1 calc R U P A 2
C5B C 1.13(2) 0.429(19) 0.298(18) 0.068(5) Uani 0.291(2) 1 d . . P A 2
H5B1 H 1.1775 0.4942 0.2681 0.103 Uiso 0.291(2) 1 calc R U P A 2
H5B2 H 1.0454 0.4623 0.3444 0.103 Uiso 0.291(2) 1 calc R U P A 2
H5B3 H 1.2274 0.4156 0.3433 0.103 Uiso 0.291(2) 1 calc R U P A 2
C9B C 0.790(13) 0.344(9) 0.905(6) 0.065(3) Uani 0.291(2) 1 d . . P A 2
H9B1 H 0.8132 0.3887 0.9862 0.098 Uiso 0.291(2) 1 calc R U P A 2
H9B2 H 0.8752 0.3937 0.876 0.098 Uiso 0.291(2) 1 calc R U P A 2
H9B3 H 0.6673 0.3413 0.8733 0.098 Uiso 0.291(2) 1 calc R U P A 2
C10B C 0.459(9) -0.292(3) 0.568(5) 0.047(2) Uani 0.291(2) 1 d . . P A 2
H10D H 0.3899 -0.3624 0.5853 0.071 Uiso 0.291(2) 1 calc R U P A 2
H10E H 0.3784 -0.2656 0.5213 0.071 Uiso 0.291(2) 1 calc R U P A 2
H10F H 0.5501 -0.3237 0.5281 0.071 Uiso 0.291(2) 1 calc R U P A 2
Se1B Se 0.749(4) -0.059(3) 0.0320(17) 0.068(2) Uani 0.291(2) 1 d . . P A 2
Se2B Se 1.001(4) 0.259(3) 0.1733(18) 0.0573(19) Uani 0.291(2) 1 d . . P A 2
S3B S 0.815(3) 0.1830(14) 0.8679(16) 0.0514(4) Uani 0.291(2) 1 d . . P A 2
S4B S 0.559(5) -0.162(3) 0.686(2) 0.0419(4) Uani 0.291(2) 1 d . . P A 2
Cl1 Cl 0.66474(19) 0.53527(13) 0.25845(11) 0.0549(3) Uani 1 1 d . . . . .
O4A O 0.509(2) 0.5762(15) 0.2606(11) 0.0884(15) Uani 0.452(11) 1 d . . P . .
O3A O 0.626(2) 0.3874(14) 0.2219(11) 0.0884(15) Uani 0.452(11) 1 d . . P . .
O2A O 0.769(3) 0.5766(14) 0.1865(15) 0.0884(15) Uani 0.452(11) 1 d . . P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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
C6 C1 S2 124.5(3) . . ?
C6 C1 S1 120.4(3) . . ?
S2 C1 S1 115.0(2) . . ?
C3 C2 S3 124.4(12) . . ?
C3 C2 S1 116.2(3) . . ?
S3 C2 S1 119.3(12) . . ?
C3 C2 Se1B 124.4(11) . . ?
S1 C2 Se1B 119.3(11) . . ?
C2 C3 S2 116.9(3) . . ?
C2 C3 S4 123.3(9) . . ?
S2 C3 S4 119.6(8) . . ?
C2 C3 Se2B 119.0(8) . . ?
S2 C3 Se2B 124.1(8) . . ?
C1 C6 S6 120.3(3) . . ?
C1 C6 S5 123.9(3) . . ?
S6 C6 S5 115.8(2) . . ?
C8 C7 S5 116.7(3) . . ?
C8 C7 Se1A 122.0(3) . . ?
S5 C7 Se1A 120.7(3) . . ?
C8 C7 S3B 129.8(6) . . ?
S5 C7 S3B 113.4(5) . . ?
C7 C8 S6 117.0(3) . . ?
C7 C8 S4B 126.8(11) . . ?
S6 C8 S4B 116.3(11) . . ?
C7 C8 Se2A 124.1(3) . . ?
S6 C8 Se2A 118.7(3) . . ?
O4A O2 Cl1 64.3(19) . . ?
O3A O4 Cl1 80.0(15) . . ?
O3A O4 O4A 128.0(17) . . ?
Cl1 O4 O4A 48.6(5) . . ?
C2 S1 C1 95.9(2) . . ?
C1 S2 C3 95.7(2) . . ?
C6 S5 C7 95.0(2) . . ?
C6 S6 C8 95.3(2) . . ?
S3 C4A H4A1 109.5 . . ?
S3 C4A H4A2 109.5 . . ?
H4A1 C4A H4A2 109.5 . . ?
S3 C4A H4A3 109.5 . . ?
H4A1 C4A H4A3 109.5 . . ?
H4A2 C4A H4A3 109.5 . . ?
S4 C5A H5A1 109.5 . . ?
S4 C5A H5A2 109.5 . . ?
H5A1 C5A H5A2 109.5 . . ?
S4 C5A H5A3 109.5 . . ?
H5A1 C5A H5A3 109.5 . . ?
H5A2 C5A H5A3 109.5 . . ?
Se1A C9A H9A1 109.5 . . ?
Se1A C9A H9A2 109.5 . . ?
H9A1 C9A H9A2 109.5 . . ?
Se1A C9A H9A3 109.5 . . ?
H9A1 C9A H9A3 109.5 . . ?
H9A2 C9A H9A3 109.5 . . ?
Se2A C10A H10A 109.5 . . ?
Se2A C10A H10B 109.5 . . ?
H10A C10A H10B 109.5 . . ?
Se2A C10A H10C 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C2 S3 C4A 104.0(16) . . ?
C3 S4 C5A 103(2) . . ?
C7 Se1A C9A 97.7(7) . . ?
C8 Se2A C10A 99.3(6) . . ?
Se1B C4B H4B1 109.5 . . ?
Se1B C4B H4B2 109.5 . . ?
H4B1 C4B H4B2 109.5 . . ?
Se1B C4B H4B3 109.5 . . ?
H4B1 C4B H4B3 109.5 . . ?
H4B2 C4B H4B3 109.5 . . ?
Se2B C5B H5B1 109.5 . . ?
Se2B C5B H5B2 109.5 . . ?
H5B1 C5B H5B2 109.5 . . ?
Se2B C5B H5B3 109.5 . . ?
H5B1 C5B H5B3 109.5 . . ?
H5B2 C5B H5B3 109.5 . . ?
S3B C9B H9B1 109.5 . . ?
S3B C9B H9B2 109.5 . . ?
H9B1 C9B H9B2 109.5 . . ?
S3B C9B H9B3 109.5 . . ?
H9B1 C9B H9B3 109.5 . . ?
H9B2 C9B H9B3 109.5 . . ?
S4B C10B H10D 109.5 . . ?
S4B C10B H10E 109.5 . . ?
H10D C10B H10E 109.5 . . ?
S4B C10B H10F 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C4B Se1B C2 104(2) . . ?
C3 Se2B C5B 101(5) . . ?
C9B S3B C7 112(3) . . ?
C10B S4B C8 104(2) . . ?
O4A Cl1 O4 80.3(7) . . ?
O4A Cl1 O3 126.9(8) . . ?
O4 Cl1 O3 113.4(6) . . ?
O4A Cl1 O1 111.2(6) . . ?
O4 Cl1 O1 111.0(5) . . ?
O3 Cl1 O1 110.2(6) . . ?
O4A Cl1 O2A 112.0(8) . . ?
O4 Cl1 O2A 128.8(8) . . ?
O3 Cl1 O2A 20.3(8) . . ?
O1 Cl1 O2A 109.6(7) . . ?
O4A Cl1 O3A 111.0(7) . . ?
O4 Cl1 O3A 31.2(6) . . ?
O3 Cl1 O3A 90.1(6) . . ?
O1 Cl1 O3A 102.9(6) . . ?
O2A Cl1 O3A 109.6(7) . . ?
O4A Cl1 O2 27.1(5) . . ?
O4 Cl1 O2 107.1(6) . . ?
O3 Cl1 O2 110.5(6) . . ?
O1 Cl1 O2 104.2(5) . . ?
O2A Cl1 O2 91.6(7) . . ?
O3A Cl1 O2 137.1(7) . . ?
O2 O4A Cl1 89(2) . . ?
O2 O4A O4 139(2) . . ?
Cl1 O4A O4 51.1(6) . . ?
O4 O3A Cl1 68.8(15) . . ?
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
C1 C6 1.384(6) . ?
C1 S2 1.720(4) . ?
C1 S1 1.726(4) . ?
C2 C3 1.362(7) . ?
C2 S3 1.71(2) . ?
C2 S1 1.726(5) . ?
C2 Se1B 1.90(2) . ?
C3 S2 1.728(5) . ?
C3 S4 1.74(3) . ?
C3 Se2B 1.85(2) . ?
C6 S6 1.724(4) . ?
C6 S5 1.725(4) . ?
C7 C8 1.349(6) . ?
C7 S5 1.749(4) . ?
C7 Se1A 1.852(5) . ?
C7 S3B 1.937(19) . ?
C8 S6 1.738(4) . ?
C8 S4B 1.75(3) . ?
C8 Se2A 1.885(6) . ?
O1 Cl1 1.425(4) . ?
O2 O4A 0.679(12) . ?
O2 Cl1 1.493(12) . ?
O3 Cl1 1.411(14) . ?
O4 O3A 0.774(15) . ?
O4 Cl1 1.394(10) . ?
O4 O4A 1.767(19) . ?
C4A S3 1.86(4) . ?
C4A H4A1 0.96 . ?
C4A H4A2 0.96 . ?
C4A H4A3 0.96 . ?
C5A S4 1.78(8) . ?
C5A H5A1 0.96 . ?
C5A H5A2 0.96 . ?
C5A H5A3 0.96 . ?
C9A Se1A 1.90(3) . ?
C9A H9A1 0.96 . ?
C9A H9A2 0.96 . ?
C9A H9A3 0.96 . ?
C10A Se2A 1.975(17) . ?
C10A H10A 0.96 . ?
C10A H10B 0.96 . ?
C10A H10C 0.96 . ?
C4B Se1B 1.50(7) . ?
C4B H4B1 0.96 . ?
C4B H4B2 0.96 . ?
C4B H4B3 0.96 . ?
C5B Se2B 1.9(2) . ?
C5B H5B1 0.96 . ?
C5B H5B2 0.96 . ?
C5B H5B3 0.96 . ?
C9B S3B 1.71(9) . ?
C9B H9B1 0.96 . ?
C9B H9B2 0.96 . ?
C9B H9B3 0.96 . ?
C10B S4B 1.63(6) . ?
C10B H10D 0.96 . ?
C10B H10E 0.96 . ?
C10B H10F 0.96 . ?
Cl1 O4A 1.346(15) . ?
Cl1 O2A 1.426(17) . ?
Cl1 O3A 1.472(14) . ?
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
S3 C2 C3 S2 -177.3(13) . . . . ?
S1 C2 C3 S2 -1.0(5) . . . . ?
Se1B C2 C3 S2 176.4(12) . . . . ?
S3 C2 C3 S4 -2.6(18) . . . . ?
S1 C2 C3 S4 173.7(11) . . . . ?
S1 C2 C3 Se2B -179.3(10) . . . . ?
Se1B C2 C3 Se2B -1.9(16) . . . . ?
S2 C1 C6 S6 -179.5(2) . . . . ?
S1 C1 C6 S6 0.3(5) . . . . ?
S2 C1 C6 S5 1.1(6) . . . . ?
S1 C1 C6 S5 -179.1(2) . . . . ?
S5 C7 C8 S6 -0.7(5) . . . . ?
Se1A C7 C8 S6 -171.8(3) . . . . ?
S3B C7 C8 S6 -175.3(9) . . . . ?
S5 C7 C8 S4B 177.5(14) . . . . ?
S3B C7 C8 S4B 2.9(18) . . . . ?
S5 C7 C8 Se2A 173.4(3) . . . . ?
Se1A C7 C8 Se2A 2.3(6) . . . . ?
C3 C2 S1 C1 3.8(4) . . . . ?
S3 C2 S1 C1 -179.7(13) . . . . ?
Se1B C2 S1 C1 -173.7(11) . . . . ?
C6 C1 S1 C2 174.8(4) . . . . ?
S2 C1 S1 C2 -5.4(3) . . . . ?
C6 C1 S2 C3 -175.2(4) . . . . ?
S1 C1 S2 C3 5.0(3) . . . . ?
C2 C3 S2 C1 -2.4(4) . . . . ?
S4 C3 S2 C1 -177.3(11) . . . . ?
Se2B C3 S2 C1 175.8(11) . . . . ?
C1 C6 S5 C7 174.6(4) . . . . ?
S6 C6 S5 C7 -4.8(3) . . . . ?
C8 C7 S5 C6 3.3(4) . . . . ?
Se1A C7 S5 C6 174.5(3) . . . . ?
S3B C7 S5 C6 178.8(8) . . . . ?
C1 C6 S6 C8 -174.9(4) . . . . ?
S5 C6 S6 C8 4.5(3) . . . . ?
C7 C8 S6 C6 -2.3(4) . . . . ?
S4B C8 S6 C6 179.3(13) . . . . ?
Se2A C8 S6 C6 -176.7(3) . . . . ?
C3 C2 S3 C4A 172.5(9) . . . . ?
S1 C2 S3 C4A -4(2) . . . . ?
C2 C3 S4 C5A 173(3) . . . . ?
S2 C3 S4 C5A -12(3) . . . . ?
C8 C7 Se1A C9A -150.1(10) . . . . ?
S5 C7 Se1A C9A 39.2(10) . . . . ?
C7 C8 Se2A C10A 178.2(7) . . . . ?
S6 C8 Se2A C10A -7.8(7) . . . . ?
C2 C3 Se2B C5B 179(6) . . . . ?
S2 C3 Se2B C5B 1(6) . . . . ?
C7 C8 S4B C10B 174(2) . . . . ?
S6 C8 S4B C10B -8(3) . . . . ?
O3A O4 Cl1 O4A 170.8(16) . . . . ?
O3A O4 Cl1 O3 44.6(16) . . . . ?
O4A O4 Cl1 O3 -126.2(9) . . . . ?
O3A O4 Cl1 O1 -80.1(15) . . . . ?
O4A O4 Cl1 O1 109.1(6) . . . . ?
O3A O4 Cl1 O2A 60(2) . . . . ?
O4A O4 Cl1 O2A -110.6(11) . . . . ?
O4A O4 Cl1 O3A -170.8(16) . . . . ?
O3A O4 Cl1 O2 166.8(14) . . . . ?
O4A O4 Cl1 O2 -4.0(8) . . . . ?
O4A O2 Cl1 O4 8.7(18) . . . . ?
O4A O2 Cl1 O3 132.7(18) . . . . ?
O4A O2 Cl1 O1 -108.9(17) . . . . ?
O4A O2 Cl1 O2A 140.3(17) . . . . ?
O4A O2 Cl1 O3A 19(2) . . . . ?
Cl1 O2 O4A O4 -10(2) . . . . ?
O4 Cl1 O4A O2 -171.6(18) . . . . ?
O3 Cl1 O4A O2 -59(2) . . . . ?
O1 Cl1 O4A O2 79.6(17) . . . . ?
O2A Cl1 O4A O2 -43.5(18) . . . . ?
O3A Cl1 O4A O2 -166.5(16) . . . . ?
O3 Cl1 O4A O4 112.1(8) . . . . ?
O1 Cl1 O4A O4 -108.9(5) . . . . ?
O2A Cl1 O4A O4 128.1(8) . . . . ?
O3A Cl1 O4A O4 5.1(9) . . . . ?
O2 Cl1 O4A O4 171.6(18) . . . . ?
O3A O4 O4A O2 1(4) . . . . ?
Cl1 O4 O4A O2 13(3) . . . . ?
O3A O4 O4A Cl1 -12(2) . . . . ?
O4A O4 O3A Cl1 8.8(15) . . . . ?
O4A Cl1 O3A O4 -9.7(17) . . . . ?
O3 Cl1 O3A O4 -139.9(15) . . . . ?
O1 Cl1 O3A O4 109.3(15) . . . . ?
O2A Cl1 O3A O4 -134.1(17) . . . . ?
O2 Cl1 O3A O4 -19(2) . . . . ?
