#------------------------------------------------------------------------------
#$Date: 2025-08-22 11:56:18 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301860 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/81/7128159.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_7128159
loop_
_publ_author_name
'Yang, Wenbang'
'Wang, Wenqing'
'Zhang, Leran'
'Zhang, Li'
'Ruan, Huapeng'
'Feng, Zhongtao'
'Fang, Yong'
'Wang, Xinping'
_publ_section_title
;
 Persistent 2c-3e σ-bonded heteronuclear radical cations
 centered on S/Se and P/As atoms.
;
_journal_issue                   41
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              5067
_journal_page_last               5070
_journal_paper_doi               10.1039/d1cc01117k
_journal_volume                  57
_journal_year                    2021
_chemical_formula_sum            'C34 H33 As S'
_chemical_formula_weight         548.58
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-02-02 deposited with the CCDC.	2021-04-07 downloaded from the CCDC.
;
_cell_angle_alpha                66.746(2)
_cell_angle_beta                 68.9940(10)
_cell_angle_gamma                78.780(2)
_cell_formula_units_Z            2
_cell_length_a                   10.4570(6)
_cell_length_b                   11.3972(7)
_cell_length_c                   13.2662(8)
_cell_measurement_reflns_used    8836
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.05
_cell_volume                     1353.50(14)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'd8 advance'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0149
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11362
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_min         3.054
_exptl_absorpt_coefficient_mu    1.354
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_description       block
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.330
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         6046
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0256
_refine_ls_R_factor_gt           0.0234
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0285P)²+0.4925P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0618
_refine_ls_wR_factor_ref         0.0630
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5684
_reflns_number_total             6046
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc01117k2.cif
_cod_data_source_block           45_a
_cod_depositor_comments
'Adding full bibliography for 7128158--7128161.cif.'
_cod_database_code               7128159
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_min   0.773
_shelx_estimated_absorpt_t_max   0.854
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 0.29207(2) 0.32253(2) 0.33307(2) 0.02236(5) Uani 1 1 d . . . . .
S1 S 0.43291(3) 0.53865(3) 0.11632(3) 0.03005(8) Uani 1 1 d . . . . .
C1 C 0.27287(14) 0.57741(13) 0.08864(12) 0.0274(3) Uani 1 1 d . . . . .
C2 C 0.27443(17) 0.67763(15) -0.01254(14) 0.0362(3) Uani 1 1 d . . . . .
H2 H 0.356362 0.720930 -0.058744 0.043 Uiso 1 1 calc R U . . .
C3 C 0.15754(19) 0.71742(17) -0.04911(16) 0.0449(4) Uani 1 1 d . . . . .
H3 H 0.160741 0.786043 -0.119904 0.054 Uiso 1 1 calc R U . . .
C4 C 0.04040(18) 0.65702(17) 0.01749(16) 0.0423(4) Uani 1 1 d . . . . .
H4 H -0.039503 0.685597 -0.006044 0.051 Uiso 1 1 calc R U . . .
C5 C 0.03424(15) 0.55148(14) 0.12216(13) 0.0317(3) Uani 1 1 d . . . . .
C6 C -0.08993(16) 0.48950(17) 0.18617(15) 0.0385(3) Uani 1 1 d . . . . .
H6 H -0.167431 0.519566 0.159402 0.046 Uiso 1 1 calc R U . . .
C7 C -0.09932(15) 0.38723(16) 0.28568(15) 0.0373(3) Uani 1 1 d . . . . .
H7 H -0.183283 0.346513 0.328890 0.045 Uiso 1 1 calc R U . . .
C8 C 0.01605(15) 0.34221(14) 0.32416(13) 0.0308(3) Uani 1 1 d . . . . .
H8 H 0.007735 0.271053 0.394155 0.037 Uiso 1 1 calc R U . . .
C9 C 0.14068(13) 0.39667(13) 0.26490(12) 0.0248(3) Uani 1 1 d . . . . .
C10 C 0.15251(14) 0.50753(13) 0.16081(12) 0.0258(3) Uani 1 1 d . . . . .
C11 C 0.41384(15) 0.61008(14) 0.21793(13) 0.0313(3) Uani 1 1 d . . . . .
C12 C 0.30987(19) 0.69952(17) 0.24275(17) 0.0437(4) Uani 1 1 d . . . . .
H12 H 0.242705 0.726570 0.203973 0.052 Uiso 1 1 calc R U . . .
C13 C 0.3033(2) 0.7500(2) 0.3243(2) 0.0571(5) Uani 1 1 d . . . . .
H13 H 0.230548 0.810487 0.341654 0.069 Uiso 1 1 calc R U . . .
C14 C 0.4000(2) 0.7138(2) 0.3798(2) 0.0587(5) Uani 1 1 d . . . . .
H14 H 0.395454 0.749788 0.434660 0.070 Uiso 1 1 calc R U . . .
C15 C 0.5042(2) 0.6246(2) 0.35543(19) 0.0581(6) Uani 1 1 d . . . . .
H15 H 0.571859 0.599266 0.393649 0.070 Uiso 1 1 calc R U . . .
C16 C 0.51124(18) 0.57155(17) 0.27550(17) 0.0446(4) Uani 1 1 d . . . . .
H16 H 0.582442 0.509040 0.260220 0.054 Uiso 1 1 calc R U . . .
C17 C 0.18155(13) 0.21777(13) 0.49039(12) 0.0254(3) Uani 1 1 d . . . . .
C18 C 0.13981(14) 0.28500(14) 0.56740(13) 0.0293(3) Uani 1 1 d . . . . .
C19 C 0.06732(16) 0.22417(16) 0.68271(13) 0.0343(3) Uani 1 1 d . . . . .
H19 H 0.038938 0.270764 0.733532 0.041 Uiso 1 1 calc R U . . .
C20 C 0.03525(16) 0.09785(16) 0.72572(13) 0.0355(3) Uani 1 1 d . . . . .
C21 C 0.07675(15) 0.03242(15) 0.64953(13) 0.0324(3) Uani 1 1 d . . . . .
H21 H 0.055587 -0.054463 0.677858 0.039 Uiso 1 1 calc R U . . .
C22 C 0.14861(14) 0.08958(13) 0.53254(12) 0.0267(3) Uani 1 1 d . . . . .
C23 C 0.16790(19) 0.42356(16) 0.52833(15) 0.0408(4) Uani 1 1 d . . . . .
H23A H 0.267209 0.432659 0.497174 0.061 Uiso 1 1 calc R U . . .
H23B H 0.129306 0.452756 0.594146 0.061 Uiso 1 1 calc R U . . .
H23C H 0.125429 0.475322 0.468285 0.061 Uiso 1 1 calc R U . . .
C24 C -0.0450(2) 0.0353(2) 0.85062(15) 0.0547(5) Uani 1 1 d . . . . .
H24A H -0.044827 0.087305 0.894352 0.082 Uiso 1 1 calc R U . . .
H24B H -0.002742 -0.050160 0.881805 0.082 Uiso 1 1 calc R U . . .
H24C H -0.139695 0.027991 0.857119 0.082 Uiso 1 1 calc R U . . .
C25 C 0.18291(16) 0.01106(14) 0.45675(13) 0.0321(3) Uani 1 1 d . . . . .
H25A H 0.156546 0.060876 0.387065 0.048 Uiso 1 1 calc R U . . .
H25B H 0.132723 -0.067127 0.499000 0.048 Uiso 1 1 calc R U . . .
H25C H 0.281786 -0.011669 0.434874 0.048 Uiso 1 1 calc R U . . .
C26 C 0.39890(13) 0.19479(12) 0.26412(11) 0.0238(2) Uani 1 1 d . . . . .
C27 C 0.50888(14) 0.13392(13) 0.30757(12) 0.0262(3) Uani 1 1 d . . . . .
C28 C 0.59492(14) 0.04089(14) 0.26819(12) 0.0301(3) Uani 1 1 d . . . . .
H28 H 0.667072 -0.000981 0.299869 0.036 Uiso 1 1 calc R U . . .
C29 C 0.57825(15) 0.00768(14) 0.18409(13) 0.0326(3) Uani 1 1 d . . . . .
C30 C 0.47329(15) 0.07180(14) 0.13898(13) 0.0321(3) Uani 1 1 d . . . . .
H30 H 0.461920 0.051497 0.079903 0.039 Uiso 1 1 calc R U . . .
C31 C 0.38342(14) 0.16472(13) 0.17600(12) 0.0274(3) Uani 1 1 d . . . . .
C32 C 0.53773(16) 0.16509(16) 0.39787(14) 0.0355(3) Uani 1 1 d . . . . .
H32A H 0.548215 0.257153 0.370548 0.053 Uiso 1 1 calc R U . . .
H32B H 0.622437 0.117823 0.411581 0.053 Uiso 1 1 calc R U . . .
H32C H 0.461217 0.140476 0.469959 0.053 Uiso 1 1 calc R U . . .
C33 C 0.67228(19) -0.09287(18) 0.14147(16) 0.0461(4) Uani 1 1 d . . . . .
H33A H 0.738798 -0.051267 0.066328 0.069 Uiso 1 1 calc R U . . .
H33B H 0.618020 -0.147875 0.133470 0.069 Uiso 1 1 calc R U . . .
H33C H 0.721131 -0.144807 0.196925 0.069 Uiso 1 1 calc R U . . .
C34 C 0.27482(17) 0.22753(17) 0.11780(15) 0.0375(3) Uani 1 1 d . . . . .
H34A H 0.183860 0.215500 0.175998 0.056 Uiso 1 1 calc R U . . .
H34B H 0.281424 0.188708 0.061923 0.056 Uiso 1 1 calc R U . . .
H34C H 0.288618 0.319211 0.077640 0.056 Uiso 1 1 calc R U . . .
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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 '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'
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
C26 As1 C9 107.35(5) . . ?
C26 As1 C17 103.98(5) . . ?
C9 As1 C17 98.39(5) . . ?
C11 S1 C1 103.79(7) . . ?
C2 C1 C10 121.58(13) . . ?
C2 C1 S1 114.27(11) . . ?
C10 C1 S1 124.06(11) . . ?
C1 C2 C3 121.41(15) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 H2 119.3 . . ?
C4 C3 C2 119.28(15) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C3 C4 C5 121.38(15) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C6 C5 C4 118.77(14) . . ?
C6 C5 C10 120.66(14) . . ?
C4 C5 C10 120.56(14) . . ?
C7 C6 C5 120.54(14) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C6 C7 C8 119.50(14) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 H7 120.2 . . ?
C9 C8 C7 122.91(14) . . ?
C9 C8 H8 118.5 . . ?
C7 C8 H8 118.5 . . ?
C8 C9 C10 118.77(13) . . ?
C8 C9 As1 117.56(11) . . ?
C10 C9 As1 123.59(10) . . ?
C5 C10 C1 115.74(13) . . ?
C5 C10 C9 117.57(12) . . ?
C1 C10 C9 126.66(12) . . ?
C12 C11 C16 119.17(16) . . ?
C12 C11 S1 124.35(12) . . ?
C16 C11 S1 116.48(13) . . ?
C11 C12 C13 120.15(17) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C14 C13 C12 120.9(2) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C13 C14 C15 119.32(19) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C14 C15 C16 120.60(18) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C15 C16 C11 119.86(18) . . ?
C15 C16 H16 120.1 . . ?
C11 C16 H16 120.1 . . ?
C22 C17 C18 118.90(13) . . ?
C22 C17 As1 129.00(10) . . ?
C18 C17 As1 112.00(10) . . ?
C19 C18 C17 119.81(14) . . ?
C19 C18 C23 118.05(13) . . ?
C17 C18 C23 122.12(13) . . ?
C20 C19 C18 121.99(14) . . ?
C20 C19 H19 119.0 . . ?
C18 C19 H19 119.0 . . ?
C19 C20 C21 117.84(14) . . ?
C19 C20 C24 120.69(16) . . ?
C21 C20 C24 121.45(16) . . ?
C20 C21 C22 122.40(14) . . ?
C20 C21 H21 118.8 . . ?
C22 C21 H21 118.8 . . ?
C21 C22 C17 119.04(13) . . ?
C21 C22 C25 117.78(13) . . ?
C17 C22 C25 123.15(13) . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C31 C26 C27 118.61(12) . . ?
C31 C26 As1 128.77(10) . . ?
C27 C26 As1 112.50(10) . . ?
C28 C27 C26 120.09(13) . . ?
C28 C27 C32 117.62(13) . . ?
C26 C27 C32 122.29(12) . . ?
C29 C28 C27 121.79(13) . . ?
C29 C28 H28 119.1 . . ?
C27 C28 H28 119.1 . . ?
C30 C29 C28 117.46(13) . . ?
C30 C29 C33 121.03(15) . . ?
C28 C29 C33 121.50(15) . . ?
C29 C30 C31 123.12(14) . . ?
C29 C30 H30 118.4 . . ?
C31 C30 H30 118.4 . . ?
C30 C31 C26 118.83(13) . . ?
C30 C31 C34 117.12(13) . . ?
C26 C31 C34 124.04(13) . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C33 H33A 109.5 . . ?
C29 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C29 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
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
As1 C26 1.9724(13) . ?
As1 C9 1.9851(13) . ?
As1 C17 1.9893(14) . ?
S1 C11 1.7692(16) . ?
S1 C1 1.7763(14) . ?
C1 C2 1.374(2) . ?
C1 C10 1.4350(19) . ?
C2 C3 1.404(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.352(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.423(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.414(2) . ?
C5 C10 1.4332(19) . ?
C6 C7 1.359(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.405(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.3772(19) . ?
C8 H8 0.9500 . ?
C9 C10 1.4420(19) . ?
C11 C12 1.381(2) . ?
C11 C16 1.390(2) . ?
C12 C13 1.388(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.367(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.379(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.389(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.4066(19) . ?
C17 C18 1.4105(19) . ?
C18 C19 1.390(2) . ?
C18 C23 1.508(2) . ?
C19 C20 1.383(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.386(2) . ?
C20 C24 1.504(2) . ?
C21 C22 1.398(2) . ?
C21 H21 0.9500 . ?
C22 C25 1.506(2) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C31 1.4084(19) . ?
C26 C27 1.4090(18) . ?
C27 C28 1.391(2) . ?
C27 C32 1.513(2) . ?
C28 C29 1.385(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.382(2) . ?
C29 C33 1.508(2) . ?
C30 C31 1.392(2) . ?
C30 H30 0.9500 . ?
C31 C34 1.508(2) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
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
C11 S1 C1 C2 100.87(12) . . . . ?
C11 S1 C1 C10 -82.38(13) . . . . ?
C10 C1 C2 C3 0.9(2) . . . . ?
S1 C1 C2 C3 177.76(14) . . . . ?
C1 C2 C3 C4 1.0(3) . . . . ?
C2 C3 C4 C5 -1.9(3) . . . . ?
C3 C4 C5 C6 -177.91(17) . . . . ?
C3 C4 C5 C10 1.0(3) . . . . ?
C4 C5 C6 C7 179.05(16) . . . . ?
C10 C5 C6 C7 0.1(2) . . . . ?
C5 C6 C7 C8 -0.8(3) . . . . ?
C6 C7 C8 C9 -0.5(2) . . . . ?
C7 C8 C9 C10 2.2(2) . . . . ?
C7 C8 C9 As1 179.05(12) . . . . ?
C6 C5 C10 C1 179.71(14) . . . . ?
C4 C5 C10 C1 0.8(2) . . . . ?
C6 C5 C10 C9 1.6(2) . . . . ?
C4 C5 C10 C9 -177.32(14) . . . . ?
C2 C1 C10 C5 -1.8(2) . . . . ?
S1 C1 C10 C5 -178.28(10) . . . . ?
C2 C1 C10 C9 176.19(14) . . . . ?
S1 C1 C10 C9 -0.3(2) . . . . ?
C8 C9 C10 C5 -2.68(19) . . . . ?
As1 C9 C10 C5 -179.32(10) . . . . ?
C8 C9 C10 C1 179.41(13) . . . . ?
As1 C9 C10 C1 2.8(2) . . . . ?
C1 S1 C11 C12 -13.98(16) . . . . ?
C1 S1 C11 C16 165.84(12) . . . . ?
C16 C11 C12 C13 0.0(3) . . . . ?
S1 C11 C12 C13 179.83(15) . . . . ?
C11 C12 C13 C14 1.0(3) . . . . ?
C12 C13 C14 C15 -0.9(3) . . . . ?
C13 C14 C15 C16 -0.1(3) . . . . ?
C14 C15 C16 C11 1.1(3) . . . . ?
C12 C11 C16 C15 -1.1(2) . . . . ?
S1 C11 C16 C15 179.12(14) . . . . ?
C22 C17 C18 C19 -0.1(2) . . . . ?
As1 C17 C18 C19 -176.84(11) . . . . ?
C22 C17 C18 C23 -178.37(14) . . . . ?
As1 C17 C18 C23 4.84(18) . . . . ?
C17 C18 C19 C20 0.7(2) . . . . ?
C23 C18 C19 C20 179.06(15) . . . . ?
C18 C19 C20 C21 -0.6(2) . . . . ?
C18 C19 C20 C24 -179.17(16) . . . . ?
C19 C20 C21 C22 -0.1(2) . . . . ?
C24 C20 C21 C22 178.47(15) . . . . ?
C20 C21 C22 C17 0.7(2) . . . . ?
C20 C21 C22 C25 -177.31(14) . . . . ?
C18 C17 C22 C21 -0.6(2) . . . . ?
As1 C17 C22 C21 175.56(10) . . . . ?
C18 C17 C22 C25 177.30(13) . . . . ?
As1 C17 C22 C25 -6.5(2) . . . . ?
C31 C26 C27 C28 -3.61(19) . . . . ?
As1 C26 C27 C28 179.97(10) . . . . ?
C31 C26 C27 C32 176.87(13) . . . . ?
As1 C26 C27 C32 0.45(17) . . . . ?
C26 C27 C28 C29 1.7(2) . . . . ?
C32 C27 C28 C29 -178.73(14) . . . . ?
C27 C28 C29 C30 0.8(2) . . . . ?
C27 C28 C29 C33 179.75(14) . . . . ?
C28 C29 C30 C31 -1.5(2) . . . . ?
C33 C29 C30 C31 179.59(15) . . . . ?
C29 C30 C31 C26 -0.4(2) . . . . ?
C29 C30 C31 C34 179.35(14) . . . . ?
C27 C26 C31 C30 3.0(2) . . . . ?
As1 C26 C31 C30 178.72(11) . . . . ?
C27 C26 C31 C34 -176.81(14) . . . . ?
As1 C26 C31 C34 -1.1(2) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168352671
