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#$Date: 2025-08-22 00:13:44 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301852 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/00/7060022.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_7060022
loop_
_publ_author_name
'Gese, A.'
'Akter, M.'
'Schnakenburg, G.'
'García Alcaraz, A.'
'Espinosa Ferao, A.'
'Streubel, R.'
_publ_section_title
;
 P-Functionalized tetrathiafulvalenes from 1,3-dithiole-2-thiones?
;
_journal_issue                   39
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              17122
_journal_page_last               17128
_journal_paper_doi               10.1039/D0NJ02984J
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C27 H20 P2 S3'
_chemical_formula_sum            'C27 H20 P2 S3'
_chemical_formula_weight         502.55
_chemical_name_systematic        AG5-3
_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_date             2016-03-01
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.21 svn.r3230 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2020-05-04 deposited with the CCDC.	2020-09-04 downloaded from the CCDC.
;
_cell_angle_alpha                62.450(2)
_cell_angle_beta                 75.279(2)
_cell_angle_gamma                88.851(2)
_cell_formula_units_Z            2
_cell_length_a                   10.7418(4)
_cell_length_b                   11.1986(4)
_cell_length_c                   11.7876(5)
_cell_measurement_reflns_used    9708
_cell_measurement_temperature    123
_cell_measurement_theta_max      72.10
_cell_measurement_theta_min      4.28
_cell_volume                     1208.03(9)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      123
_diffrn_detector                 'Bruker Photon100 detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8-Venture'
_diffrn_measurement_method       'fine slicing ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0740
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            33203
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         67.738
_diffrn_reflns_theta_min         4.283
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.157
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.3748
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1690 before and 0.1004 after correction.
The Ratio of minimum to maximum transmission is 0.4973.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_description       block
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.394
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4367
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0689P)²+0.9930P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1103
_refine_ls_wR_factor_ref         0.1142
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3945
_reflns_number_total             4367
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj02984j2.cif
_cod_data_source_block           cu_4492f
_cod_depositor_comments
'Adding full bibliography for 7060022--7060023.cif.'
_cod_original_cell_volume        1208.03(8)
_cod_database_code               7060022
_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_max   0.594
_shelx_estimated_absorpt_t_min   0.435
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C23(H23),
  C24(H24), C25(H25), C26(H26), C27(H27)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
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
S1 S 0.34699(5) 0.45925(5) 0.39822(5) 0.01727(15) Uani 1 1 d . . . . .
S2 S 0.62244(5) 0.53373(5) 0.29130(5) 0.01725(15) Uani 1 1 d . . . . .
S3 S 0.45427(6) 0.74377(6) 0.30413(6) 0.02364(16) Uani 1 1 d . . . . .
P1 P 0.37121(5) 0.15366(6) 0.46256(6) 0.01585(15) Uani 1 1 d . . . . .
P2 P 0.68604(5) 0.24433(6) 0.34360(5) 0.01481(15) Uani 1 1 d . . . . .
C1 C 0.4729(2) 0.5877(2) 0.3295(2) 0.0166(4) Uani 1 1 d . . . . .
C2 C 0.4394(2) 0.3287(2) 0.3991(2) 0.0151(4) Uani 1 1 d . . . . .
C3 C 0.5695(2) 0.3650(2) 0.3485(2) 0.0146(4) Uani 1 1 d . . . . .
C4 C 0.2105(2) 0.1466(2) 0.5681(2) 0.0161(4) Uani 1 1 d . . . . .
C5 C 0.1019(2) 0.0785(2) 0.5695(2) 0.0209(5) Uani 1 1 d . . . . .
H5 H 0.1088 0.0480 0.5054 0.025 Uiso 1 1 calc R . . . .
C6 C -0.0153(2) 0.0551(3) 0.6633(2) 0.0253(5) Uani 1 1 d . . . . .
H6 H -0.0880 0.0075 0.6640 0.030 Uiso 1 1 calc R . . . .
C7 C -0.0271(2) 0.1005(3) 0.7559(2) 0.0272(5) Uani 1 1 d . . . . .
H7 H -0.1082 0.0859 0.8190 0.033 Uiso 1 1 calc R . . . .
C8 C 0.0796(3) 0.1674(3) 0.7567(2) 0.0260(5) Uani 1 1 d . . . . .
H8 H 0.0715 0.1989 0.8202 0.031 Uiso 1 1 calc R . . . .
C9 C 0.1982(2) 0.1883(2) 0.6650(2) 0.0214(5) Uani 1 1 d . . . . .
H9 H 0.2717 0.2314 0.6680 0.026 Uiso 1 1 calc R . . . .
C10 C 0.3368(2) 0.1643(2) 0.3138(2) 0.0170(5) Uani 1 1 d . . . . .
C11 C 0.3914(2) 0.0736(2) 0.2697(2) 0.0211(5) Uani 1 1 d . . . . .
H11 H 0.4393 0.0067 0.3195 0.025 Uiso 1 1 calc R . . . .
C12 C 0.3757(2) 0.0811(2) 0.1531(2) 0.0254(5) Uani 1 1 d . . . . .
H12 H 0.4126 0.0190 0.1238 0.031 Uiso 1 1 calc R . . . .
C13 C 0.3068(3) 0.1786(3) 0.0797(2) 0.0271(6) Uani 1 1 d . . . . .
H13 H 0.2979 0.1846 -0.0009 0.033 Uiso 1 1 calc R . . . .
C14 C 0.2503(3) 0.2677(3) 0.1238(3) 0.0276(6) Uani 1 1 d . . . . .
H14 H 0.2014 0.3335 0.0743 0.033 Uiso 1 1 calc R . . . .
C15 C 0.2653(2) 0.2607(2) 0.2400(2) 0.0214(5) Uani 1 1 d . . . . .
H15 H 0.2267 0.3220 0.2697 0.026 Uiso 1 1 calc R . . . .
C16 C 0.6955(2) 0.2565(2) 0.1817(2) 0.0169(5) Uani 1 1 d . . . . .
C17 C 0.7600(3) 0.1591(3) 0.1548(2) 0.0263(5) Uani 1 1 d . . . . .
H17 H 0.8034 0.0978 0.2155 0.032 Uiso 1 1 calc R . . . .
C18 C 0.7618(3) 0.1505(3) 0.0409(3) 0.0321(6) Uani 1 1 d . . . . .
H18 H 0.8061 0.0836 0.0241 0.039 Uiso 1 1 calc R . . . .
C19 C 0.6991(2) 0.2393(3) -0.0485(2) 0.0268(5) Uani 1 1 d . . . . .
H19 H 0.6989 0.2325 -0.1259 0.032 Uiso 1 1 calc R . . . .
C20 C 0.6369(2) 0.3377(3) -0.0243(2) 0.0239(5) Uani 1 1 d . . . . .
H20 H 0.5952 0.3996 -0.0864 0.029 Uiso 1 1 calc R . . . .
C21 C 0.6345(2) 0.3473(2) 0.0891(2) 0.0194(5) Uani 1 1 d . . . . .
H21 H 0.5914 0.4157 0.1042 0.023 Uiso 1 1 calc R . . . .
C22 C 0.8342(2) 0.3470(2) 0.3117(2) 0.0171(5) Uani 1 1 d . . . . .
C23 C 0.8709(2) 0.3263(2) 0.4243(2) 0.0210(5) Uani 1 1 d . . . . .
H23 H 0.8239 0.2573 0.5096 0.025 Uiso 1 1 calc R . . . .
C24 C 0.9758(2) 0.4059(3) 0.4123(3) 0.0253(5) Uani 1 1 d . . . . .
H24 H 1.0000 0.3919 0.4892 0.030 Uiso 1 1 calc R . . . .
C25 C 1.0449(2) 0.5057(3) 0.2881(3) 0.0245(5) Uani 1 1 d . . . . .
H25 H 1.1155 0.5614 0.2801 0.029 Uiso 1 1 calc R . . . .
C26 C 1.0117(2) 0.5250(3) 0.1747(2) 0.0234(5) Uani 1 1 d . . . . .
H26 H 1.0605 0.5925 0.0894 0.028 Uiso 1 1 calc R . . . .
C27 C 0.9071(2) 0.4453(2) 0.1863(2) 0.0211(5) Uani 1 1 d . . . . .
H27 H 0.8850 0.4578 0.1088 0.025 Uiso 1 1 calc R . . . .
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'
P P 0.2955 0.4335 '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 S1 C2 98.09(11) . . ?
C1 S2 C3 97.96(10) . . ?
C4 P1 C2 102.10(10) . . ?
C10 P1 C2 100.73(10) . . ?
C10 P1 C4 103.28(10) . . ?
C3 P2 C22 98.70(10) . . ?
C16 P2 C3 100.92(10) . . ?
C16 P2 C22 103.42(10) . . ?
S2 C1 S1 112.33(12) . . ?
S3 C1 S1 124.39(14) . . ?
S3 C1 S2 123.27(14) . . ?
S1 C2 P1 124.16(13) . . ?
C3 C2 S1 115.23(17) . . ?
C3 C2 P1 120.61(17) . . ?
S2 C3 P2 120.59(12) . . ?
C2 C3 S2 116.36(17) . . ?
C2 C3 P2 123.03(17) . . ?
C5 C4 P1 120.64(17) . . ?
C9 C4 P1 119.97(17) . . ?
C9 C4 C5 118.5(2) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.6(2) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 H6 119.8 . . ?
C7 C6 C5 120.3(2) . . ?
C7 C6 H6 119.8 . . ?
C6 C7 H7 120.1 . . ?
C6 C7 C8 119.9(2) . . ?
C8 C7 H7 120.1 . . ?
C7 C8 H8 119.9 . . ?
C7 C8 C9 120.1(2) . . ?
C9 C8 H8 119.9 . . ?
C4 C9 H9 119.7 . . ?
C8 C9 C4 120.5(2) . . ?
C8 C9 H9 119.7 . . ?
C11 C10 P1 117.07(17) . . ?
C15 C10 P1 123.91(17) . . ?
C15 C10 C11 118.9(2) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.2(2) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.3(2) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120.0(2) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.0(2) . . ?
C15 C14 H14 120.0 . . ?
C10 C15 H15 119.7 . . ?
C14 C15 C10 120.5(2) . . ?
C14 C15 H15 119.7 . . ?
C17 C16 P2 116.18(17) . . ?
C17 C16 C21 118.3(2) . . ?
C21 C16 P2 125.31(17) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 121.0(2) . . ?
C18 C17 H17 119.5 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.1(2) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 120.3 . . ?
C20 C19 C18 119.4(2) . . ?
C20 C19 H19 120.3 . . ?
C19 C20 H20 119.5 . . ?
C19 C20 C21 121.0(2) . . ?
C21 C20 H20 119.5 . . ?
C16 C21 H21 119.9 . . ?
C20 C21 C16 120.2(2) . . ?
C20 C21 H21 119.9 . . ?
C23 C22 P2 115.65(17) . . ?
C27 C22 P2 125.06(17) . . ?
C27 C22 C23 119.2(2) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.4(2) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.9(2) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.4(2) . . ?
C26 C25 H25 119.8 . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.9(2) . . ?
C27 C26 H26 120.1 . . ?
C22 C27 H27 119.9 . . ?
C26 C27 C22 120.2(2) . . ?
C26 C27 H27 119.9 . . ?
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
S1 C1 1.732(2) . ?
S1 C2 1.748(2) . ?
S2 C1 1.730(2) . ?
S2 C3 1.738(2) . ?
S3 C1 1.648(2) . ?
P1 C2 1.834(2) . ?
P1 C4 1.833(2) . ?
P1 C10 1.833(2) . ?
P2 C3 1.834(2) . ?
P2 C16 1.826(2) . ?
P2 C22 1.835(2) . ?
C2 C3 1.359(3) . ?
C4 C5 1.399(3) . ?
C4 C9 1.398(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.384(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.381(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.386(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.387(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.398(3) . ?
C10 C15 1.396(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.391(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.381(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.389(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.386(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.395(3) . ?
C16 C21 1.402(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.386(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.384(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.381(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.383(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.396(3) . ?
C22 C27 1.396(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.388(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.382(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.390(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.387(3) . ?
C27 H27 0.9500 . ?
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
S1 C2 C3 S2 -0.2(2) . . . . ?
S1 C2 C3 P2 178.14(11) . . . . ?
P1 C2 C3 S2 179.94(11) . . . . ?
P1 C2 C3 P2 -1.7(3) . . . . ?
P1 C4 C5 C6 170.00(19) . . . . ?
P1 C4 C9 C8 -171.63(19) . . . . ?
P1 C10 C11 C12 -176.22(18) . . . . ?
P1 C10 C15 C14 175.89(19) . . . . ?
P2 C16 C17 C18 173.5(2) . . . . ?
P2 C16 C21 C20 -173.00(18) . . . . ?
P2 C22 C23 C24 -175.05(18) . . . . ?
P2 C22 C27 C26 174.65(18) . . . . ?
C1 S1 C2 P1 179.04(14) . . . . ?
C1 S1 C2 C3 -0.84(19) . . . . ?
C1 S2 C3 P2 -177.26(13) . . . . ?
C1 S2 C3 C2 1.09(19) . . . . ?
C2 S1 C1 S2 1.53(14) . . . . ?
C2 S1 C1 S3 -177.90(15) . . . . ?
C2 P1 C4 C5 139.56(19) . . . . ?
C2 P1 C4 C9 -51.7(2) . . . . ?
C2 P1 C10 C11 124.63(18) . . . . ?
C2 P1 C10 C15 -52.2(2) . . . . ?
C3 S2 C1 S1 -1.59(14) . . . . ?
C3 S2 C1 S3 177.84(14) . . . . ?
C3 P2 C16 C17 -169.23(19) . . . . ?
C3 P2 C16 C21 5.1(2) . . . . ?
C3 P2 C22 C23 93.49(18) . . . . ?
C3 P2 C22 C27 -83.7(2) . . . . ?
C4 P1 C2 S1 -19.25(16) . . . . ?
C4 P1 C2 C3 160.63(18) . . . . ?
C4 P1 C10 C11 -130.07(18) . . . . ?
C4 P1 C10 C15 53.1(2) . . . . ?
C4 C5 C6 C7 0.9(4) . . . . ?
C5 C4 C9 C8 -2.6(3) . . . . ?
C5 C6 C7 C8 -1.3(4) . . . . ?
C6 C7 C8 C9 -0.2(4) . . . . ?
C7 C8 C9 C4 2.2(4) . . . . ?
C9 C4 C5 C6 1.1(4) . . . . ?
C10 P1 C2 S1 86.99(15) . . . . ?
C10 P1 C2 C3 -93.1(2) . . . . ?
C10 P1 C4 C5 35.3(2) . . . . ?
C10 P1 C4 C9 -155.94(18) . . . . ?
C10 C11 C12 C13 0.3(4) . . . . ?
C11 C10 C15 C14 -0.9(3) . . . . ?
C11 C12 C13 C14 -1.4(4) . . . . ?
C12 C13 C14 C15 1.3(4) . . . . ?
C13 C14 C15 C10 -0.1(4) . . . . ?
C15 C10 C11 C12 0.8(3) . . . . ?
C16 P2 C3 S2 -91.94(14) . . . . ?
C16 P2 C3 C2 89.8(2) . . . . ?
C16 P2 C22 C23 -163.01(17) . . . . ?
C16 P2 C22 C27 19.8(2) . . . . ?
C16 C17 C18 C19 0.1(4) . . . . ?
C17 C16 C21 C20 1.2(3) . . . . ?
C17 C18 C19 C20 1.1(4) . . . . ?
C18 C19 C20 C21 -1.1(4) . . . . ?
C19 C20 C21 C16 -0.1(4) . . . . ?
C21 C16 C17 C18 -1.2(4) . . . . ?
C22 P2 C3 S2 13.64(15) . . . . ?
C22 P2 C3 C2 -164.60(19) . . . . ?
C22 P2 C16 C17 89.0(2) . . . . ?
C22 P2 C16 C21 -96.7(2) . . . . ?
C22 C23 C24 C25 -0.4(4) . . . . ?
C23 C22 C27 C26 -2.5(3) . . . . ?
C23 C24 C25 C26 -1.3(4) . . . . ?
C24 C25 C26 C27 1.2(4) . . . . ?
C25 C26 C27 C22 0.7(4) . . . . ?
C27 C22 C23 C24 2.3(3) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168349964
