#------------------------------------------------------------------------------
#$Date: 2023-04-15 04:08:22 +0300 (Sat, 15 Apr 2023) $
#$Revision: 282646 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/66/7246627.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_7246627
loop_
_publ_author_name
'Lou, Yunpeng'
'Shi, Rui'
'Yu, Li'
'Jiang, Ting'
'Zhang, Haoquan'
'Zhang, Lifeng'
'Hu, Yongxu'
'Ji, Deyang'
'Sun, Yajing'
'Li, Jie'
'Li, Liqiang'
'Hu, Wenping'
_publ_section_title
;
 A new dithieno[3,2-b:2′,3′-d]thiophene derivative for high
 performance single crystal organic field-effect transistors and
 UV-sensitive phototransistors
;
_journal_issue                   17
_journal_name_full               'RSC Advances'
_journal_page_first              11706
_journal_page_last               11711
_journal_paper_doi               10.1039/D3RA00600J
_journal_volume                  13
_journal_year                    2023
_chemical_formula_moiety         'C36 H20 S3'
_chemical_formula_sum            'C36 H20 S3'
_chemical_formula_weight         548.70
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-06-02
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-01-21 deposited with the CCDC.	2023-03-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.485(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.4830(3)
_cell_length_b                   5.9649(2)
_cell_length_c                   55.0355(14)
_cell_measurement_temperature    160.15
_cell_volume                     2407.34(14)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      160.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.966
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1780
_diffrn_reflns_av_unetI/netI     0.0732
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       67
_diffrn_reflns_limit_l_min       -66
_diffrn_reflns_number            71967
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.865
_diffrn_reflns_theta_min         1.638
_exptl_absorpt_coefficient_mu    3.017
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_F_000             1136
_refine_diff_density_max         0.459
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         4784
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.1216
_refine_ls_R_factor_gt           0.0679
_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)+13.5555P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1344
_refine_ls_wR_factor_ref         0.1611
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3139
_reflns_number_total             4784
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ra00600j2.cif
_cod_data_source_block           exp_622_sx
_cod_database_code               7246627
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C30(H30), C40(H40), C52(H52), C60(H60), C62(H62), C18(H18), C21(H21), C9(H9),
 C45(H45), C19(H19), C5(H5), C6(H6), C1(H1), C8(H8), C12(H12), C3(H3), C15(H15),
  C57(H57), C13(H13), C51(H51)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
S38 S 0.12611(17) 0.9311(2) 0.21531(2) 0.0265(3) Uani 1 1 d . . . . .
S32 S 0.35509(17) 0.3552(2) 0.25205(2) 0.0273(3) Uani 1 1 d . . . . .
S34 S 0.22114(17) 0.9310(2) 0.28783(2) 0.0268(3) Uani 1 1 d . . . . .
C30 C 0.3787(6) 0.5500(8) 0.30094(8) 0.0222(10) Uani 1 1 d . . . . .
H30 H 0.439343 0.429743 0.310520 0.027 Uiso 1 1 calc R U . . .
C36 C 0.2412(6) 0.7430(8) 0.26462(9) 0.0241(10) Uani 1 1 d . . . . .
C22 C 0.4490(6) 0.7375(8) 0.38132(8) 0.0228(10) Uani 1 1 d . . . . .
C40 C 0.2497(6) 0.5477(8) 0.20316(9) 0.0250(10) Uani 1 1 d . . . . .
H40 H 0.285362 0.426775 0.193949 0.030 Uiso 1 1 calc R U . . .
C33 C 0.1238(6) 0.7454(8) 0.12262(8) 0.0234(10) Uani 1 1 d . . . . .
C24 C 0.0806(6) 0.6589(8) 0.07855(9) 0.0236(10) Uani 1 1 d . . . . .
C44 C 0.3766(6) 0.9520(8) 0.38705(9) 0.0249(10) Uani 1 1 d . . . . .
C46 C 0.2045(6) 0.7407(8) 0.23873(8) 0.0238(10) Uani 1 1 d . . . . .
C58 C 0.3584(6) 0.8157(8) 0.33701(8) 0.0224(10) Uani 1 1 d . . . . .
C50 C 0.3263(6) 0.5469(8) 0.27472(8) 0.0238(10) Uani 1 1 d . . . . .
C16 C 0.4429(6) 0.8610(8) 0.43108(9) 0.0269(11) Uani 1 1 d . . . . .
C17 C 0.2624(6) 0.5460(8) 0.22887(8) 0.0227(10) Uani 1 1 d . . . . .
C52 C 0.1765(6) 0.6843(8) 0.14806(8) 0.0243(10) Uani 1 1 d . . . . .
H52 H 0.238337 0.546272 0.152233 0.029 Uiso 1 1 calc R U . . .
C56 C 0.5177(6) 0.6478(8) 0.42551(8) 0.0242(10) Uani 1 1 d . . . . .
C60 C 0.0616(6) 1.0364(8) 0.16028(9) 0.0253(11) Uani 1 1 d . . . . .
H60 H 0.042046 1.135169 0.173045 0.030 Uiso 1 1 calc R U . . .
C2 C 0.1405(6) 0.8190(8) 0.16671(9) 0.0245(10) Uani 1 1 d . . . . .
C62 C 0.3765(6) 1.0056(8) 0.41159(9) 0.0259(11) Uani 1 1 d . . . . .
H62 H 0.329052 1.146761 0.415200 0.031 Uiso 1 1 calc R U . . .
C18 C 0.2944(6) 1.0319(8) 0.34296(9) 0.0235(10) Uani 1 1 d . . . . .
H18 H 0.243989 1.131791 0.329941 0.028 Uiso 1 1 calc R U . . .
C20 C 0.0375(6) 0.9605(8) 0.11656(8) 0.0232(10) Uani 1 1 d . . . . .
C28 C 0.1778(6) 0.7503(8) 0.19278(9) 0.0239(10) Uani 1 1 d . . . . .
C21 C 0.4387(6) 0.6775(8) 0.35611(8) 0.0254(10) Uani 1 1 d . . . . .
H21 H 0.488556 0.538329 0.352328 0.030 Uiso 1 1 calc R U . . .
C23 C -0.0069(6) 0.8728(8) 0.07235(8) 0.0240(10) Uani 1 1 d . . . . .
C9 C 0.0148(6) 1.1021(8) 0.13634(8) 0.0260(11) Uani 1 1 d . . . . .
H9 H -0.034791 1.247727 0.132697 0.031 Uiso 1 1 calc R U . . .
C11 C 0.3312(7) 0.7483(8) 0.31089(8) 0.0248(10) Uani 1 1 d . . . . .
C45 C -0.0255(6) 1.0164(8) 0.09178(9) 0.0255(11) Uani 1 1 d . . . . .
H45 H -0.083366 1.157303 0.087923 0.031 Uiso 1 1 calc R U . . .
C19 C 0.3046(6) 1.0958(8) 0.36673(9) 0.0266(11) Uani 1 1 d . . . . .
H19 H 0.262547 1.240755 0.370023 0.032 Uiso 1 1 calc R U . . .
C5 C 0.1440(6) 0.6017(8) 0.10329(8) 0.0250(11) Uani 1 1 d . . . . .
H5 H 0.202605 0.461191 0.107135 0.030 Uiso 1 1 calc R U . . .
C6 C 0.5176(6) 0.5930(8) 0.40109(8) 0.0251(11) Uani 1 1 d . . . . .
H6 H 0.565811 0.452085 0.397569 0.030 Uiso 1 1 calc R U . . .
C1 C 0.5892(7) 0.5019(8) 0.44581(9) 0.0283(11) Uani 1 1 d . . . . .
H1 H 0.637930 0.360391 0.442572 0.034 Uiso 1 1 calc R U . . .
C8 C 0.4442(7) 0.9155(9) 0.45632(9) 0.0297(11) Uani 1 1 d . . . . .
H8 H 0.395439 1.055004 0.460207 0.036 Uiso 1 1 calc R U . . .
C12 C 0.0962(7) 0.5113(9) 0.05864(9) 0.0291(11) Uani 1 1 d . . . . .
H12 H 0.152213 0.369076 0.062327 0.035 Uiso 1 1 calc R U . . .
C3 C -0.0555(7) 0.7791(9) 0.02851(9) 0.0356(13) Uani 1 1 d . . . . .
H3 H -0.100829 0.817119 0.011644 0.043 Uiso 1 1 calc R U . . .
C15 C 0.0332(7) 0.5685(9) 0.03465(9) 0.0323(12) Uani 1 1 d . . . . .
H15 H 0.048117 0.467969 0.021815 0.039 Uiso 1 1 calc R U . . .
C57 C -0.0750(7) 0.9259(9) 0.04688(9) 0.0301(11) Uani 1 1 d . . . . .
H57 H -0.134769 1.065154 0.042646 0.036 Uiso 1 1 calc R U . . .
C13 C 0.5138(7) 0.7720(9) 0.47486(9) 0.0342(12) Uani 1 1 d . . . . .
H13 H 0.512797 0.811342 0.491557 0.041 Uiso 1 1 calc R U . . .
C51 C 0.5886(7) 0.5620(9) 0.46949(9) 0.0332(12) Uani 1 1 d . . . . .
H51 H 0.638404 0.463535 0.482667 0.040 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 0.0181 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'
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
C46 S38 C28 91.9(2) . . ?
C50 S32 C17 90.5(2) . . ?
C36 S34 C11 92.0(2) . . ?
C50 C30 H30 124.0 . . ?
C11 C30 H30 124.0 . . ?
C11 C30 C50 112.0(4) . . ?
C46 C36 S34 137.0(4) . . ?
C50 C36 S34 110.5(3) . . ?
C50 C36 C46 112.3(4) . . ?
C21 C22 C44 119.0(4) . . ?
C6 C22 C44 118.0(4) . . ?
C6 C22 C21 122.9(4) . . ?
C17 C40 H40 124.4 . . ?
C28 C40 H40 124.4 . . ?
C28 C40 C17 111.3(4) . . ?
C52 C33 C20 118.5(4) . . ?
C5 C33 C52 122.7(4) . . ?
C5 C33 C20 118.7(4) . . ?
C5 C24 C23 119.9(4) . . ?
C5 C24 C12 122.4(5) . . ?
C12 C24 C23 117.8(4) . . ?
C62 C44 C22 119.2(4) . . ?
C62 C44 C19 123.4(5) . . ?
C19 C44 C22 117.3(4) . . ?
C36 C46 S38 136.2(4) . . ?
C17 C46 S38 110.1(3) . . ?
C17 C46 C36 113.2(4) . . ?
C18 C58 C11 118.8(4) . . ?
C21 C58 C18 118.6(4) . . ?
C21 C58 C11 122.6(4) . . ?
C30 C50 S32 133.7(4) . . ?
C36 C50 S32 112.2(3) . . ?
C36 C50 C30 114.0(4) . . ?
C62 C16 C56 118.5(4) . . ?
C62 C16 C8 122.9(5) . . ?
C8 C16 C56 118.6(4) . . ?
C40 C17 S32 132.9(4) . . ?
C46 C17 S32 111.7(3) . . ?
C46 C17 C40 115.2(4) . . ?
C33 C52 H52 119.0 . . ?
C2 C52 C33 121.9(4) . . ?
C2 C52 H52 119.0 . . ?
C6 C56 C16 119.2(4) . . ?
C6 C56 C1 122.8(5) . . ?
C1 C56 C16 118.0(4) . . ?
C2 C60 H60 119.5 . . ?
C9 C60 H60 119.5 . . ?
C9 C60 C2 121.0(4) . . ?
C52 C2 C60 118.4(4) . . ?
C52 C2 C28 122.8(4) . . ?
C60 C2 C28 118.8(4) . . ?
C44 C62 C16 122.6(5) . . ?
C44 C62 H62 118.7 . . ?
C16 C62 H62 118.7 . . ?
C58 C18 H18 119.4 . . ?
C19 C18 C58 121.1(4) . . ?
C19 C18 H18 119.4 . . ?
C9 C20 C33 118.0(4) . . ?
C45 C20 C33 119.2(4) . . ?
C45 C20 C9 122.8(4) . . ?
C40 C28 S38 111.5(3) . . ?
C40 C28 C2 128.7(4) . . ?
C2 C28 S38 119.8(4) . . ?
C22 C21 H21 119.1 . . ?
C58 C21 C22 121.7(4) . . ?
C58 C21 H21 119.1 . . ?
C45 C23 C24 118.0(4) . . ?
C45 C23 C57 123.0(4) . . ?
C57 C23 C24 119.0(4) . . ?
C60 C9 C20 122.0(4) . . ?
C60 C9 H9 119.0 . . ?
C20 C9 H9 119.0 . . ?
C30 C11 S34 111.6(3) . . ?
C30 C11 C58 128.8(4) . . ?
C58 C11 S34 119.6(4) . . ?
C20 C45 C23 122.5(4) . . ?
C20 C45 H45 118.8 . . ?
C23 C45 H45 118.8 . . ?
C44 C19 H19 119.0 . . ?
C18 C19 C44 122.0(5) . . ?
C18 C19 H19 119.0 . . ?
C33 C5 H5 119.1 . . ?
C24 C5 C33 121.8(5) . . ?
C24 C5 H5 119.1 . . ?
C22 C6 H6 118.7 . . ?
C56 C6 C22 122.5(5) . . ?
C56 C6 H6 118.7 . . ?
C56 C1 H1 119.4 . . ?
C51 C1 C56 121.1(5) . . ?
C51 C1 H1 119.4 . . ?
C16 C8 H8 119.4 . . ?
C13 C8 C16 121.1(5) . . ?
C13 C8 H8 119.4 . . ?
C24 C12 H12 119.1 . . ?
C15 C12 C24 121.8(5) . . ?
C15 C12 H12 119.1 . . ?
C15 C3 H3 120.0 . . ?
C57 C3 H3 120.0 . . ?
C57 C3 C15 120.1(5) . . ?
C12 C15 C3 120.5(5) . . ?
C12 C15 H15 119.8 . . ?
C3 C15 H15 119.8 . . ?
C23 C57 H57 119.5 . . ?
C3 C57 C23 120.9(5) . . ?
C3 C57 H57 119.5 . . ?
C8 C13 H13 119.8 . . ?
C8 C13 C51 120.5(5) . . ?
C51 C13 H13 119.8 . . ?
C1 C51 C13 120.6(5) . . ?
C1 C51 H51 119.7 . . ?
C13 C51 H51 119.7 . . ?
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
S38 C46 1.731(5) . ?
S38 C28 1.744(5) . ?
S32 C50 1.737(5) . ?
S32 C17 1.747(5) . ?
S34 C36 1.729(5) . ?
S34 C11 1.749(5) . ?
C30 H30 0.9500 . ?
C30 C50 1.418(6) . ?
C30 C11 1.380(7) . ?
C36 C46 1.396(6) . ?
C36 C50 1.393(6) . ?
C22 C44 1.448(7) . ?
C22 C21 1.420(6) . ?
C22 C6 1.403(6) . ?
C40 H40 0.9500 . ?
C40 C17 1.399(6) . ?
C40 C28 1.398(7) . ?
C33 C52 1.424(6) . ?
C33 C20 1.446(7) . ?
C33 C5 1.398(6) . ?
C24 C23 1.444(7) . ?
C24 C5 1.392(6) . ?
C24 C12 1.428(6) . ?
C44 C62 1.388(6) . ?
C44 C19 1.427(7) . ?
C46 C17 1.387(6) . ?
C58 C18 1.436(7) . ?
C58 C21 1.376(6) . ?
C58 C11 1.467(6) . ?
C16 C56 1.446(7) . ?
C16 C62 1.389(7) . ?
C16 C8 1.425(6) . ?
C52 H52 0.9500 . ?
C52 C2 1.372(6) . ?
C56 C6 1.383(6) . ?
C56 C1 1.433(7) . ?
C60 H60 0.9500 . ?
C60 C2 1.440(7) . ?
C60 C9 1.352(6) . ?
C2 C28 1.465(6) . ?
C62 H62 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.350(6) . ?
C20 C9 1.415(6) . ?
C20 C45 1.392(6) . ?
C21 H21 0.9500 . ?
C23 C45 1.398(6) . ?
C23 C57 1.429(6) . ?
C9 H9 0.9500 . ?
C45 H45 0.9500 . ?
C19 H19 0.9500 . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C1 H1 0.9500 . ?
C1 C51 1.353(7) . ?
C8 H8 0.9500 . ?
C8 C13 1.354(7) . ?
C12 H12 0.9500 . ?
C12 C15 1.354(7) . ?
C3 H3 0.9500 . ?
C3 C15 1.430(7) . ?
C3 C57 1.367(7) . ?
C15 H15 0.9500 . ?
C57 H57 0.9500 . ?
C13 H13 0.9500 . ?
C13 C51 1.426(8) . ?
C51 H51 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
S38 C46 C17 S32 176.5(2) . . . . ?
S38 C46 C17 C40 1.5(5) . . . . ?
S34 C36 C46 S38 3.3(9) . . . . ?
S34 C36 C46 C17 174.7(4) . . . . ?
S34 C36 C50 S32 -178.4(2) . . . . ?
S34 C36 C50 C30 -1.3(5) . . . . ?
C36 S34 C11 C30 -0.7(4) . . . . ?
C36 S34 C11 C58 -179.7(4) . . . . ?
C36 C46 C17 S32 2.8(5) . . . . ?
C36 C46 C17 C40 -172.2(4) . . . . ?
C22 C44 C62 C16 -0.2(7) . . . . ?
C22 C44 C19 C18 3.5(7) . . . . ?
C33 C52 C2 C60 -5.5(7) . . . . ?
C33 C52 C2 C28 174.1(4) . . . . ?
C33 C20 C9 C60 -3.8(7) . . . . ?
C33 C20 C45 C23 -0.7(7) . . . . ?
C24 C23 C45 C20 0.3(7) . . . . ?
C24 C23 C57 C3 -1.1(7) . . . . ?
C24 C12 C15 C3 -1.4(8) . . . . ?
C44 C22 C21 C58 -1.4(7) . . . . ?
C44 C22 C6 C56 0.2(7) . . . . ?
C46 S38 C28 C40 1.2(4) . . . . ?
C46 S38 C28 C2 180.0(4) . . . . ?
C46 C36 C50 S32 -1.8(5) . . . . ?
C46 C36 C50 C30 175.3(4) . . . . ?
C58 C18 C19 C44 -0.9(7) . . . . ?
C50 S32 C17 C40 170.7(5) . . . . ?
C50 S32 C17 C46 -3.2(4) . . . . ?
C50 C30 C11 S34 0.1(5) . . . . ?
C50 C30 C11 C58 179.0(5) . . . . ?
C50 C36 C46 S38 -172.1(4) . . . . ?
C50 C36 C46 C17 -0.7(6) . . . . ?
C16 C56 C6 C22 0.6(7) . . . . ?
C16 C56 C1 C51 -0.6(7) . . . . ?
C16 C8 C13 C51 0.3(8) . . . . ?
C17 S32 C50 C30 -173.5(5) . . . . ?
C17 S32 C50 C36 2.8(4) . . . . ?
C17 C40 C28 S38 -0.6(5) . . . . ?
C17 C40 C28 C2 -179.2(5) . . . . ?
C52 C33 C20 C9 1.8(6) . . . . ?
C52 C33 C20 C45 -175.8(4) . . . . ?
C52 C33 C5 C24 175.7(4) . . . . ?
C52 C2 C28 S38 -179.5(4) . . . . ?
C52 C2 C28 C40 -1.0(8) . . . . ?
C56 C16 C62 C44 1.0(7) . . . . ?
C56 C16 C8 C13 0.0(7) . . . . ?
C56 C1 C51 C13 1.0(8) . . . . ?
C60 C2 C28 S38 0.1(6) . . . . ?
C60 C2 C28 C40 178.6(5) . . . . ?
C2 C60 C9 C20 1.2(7) . . . . ?
C62 C44 C19 C18 -175.0(5) . . . . ?
C62 C16 C56 C6 -1.2(7) . . . . ?
C62 C16 C56 C1 178.8(4) . . . . ?
C62 C16 C8 C13 -178.6(5) . . . . ?
C18 C58 C21 C22 4.1(7) . . . . ?
C18 C58 C11 S34 -0.3(6) . . . . ?
C18 C58 C11 C30 -179.1(5) . . . . ?
C20 C33 C52 C2 2.9(7) . . . . ?
C20 C33 C5 C24 -1.1(7) . . . . ?
C28 S38 C46 C36 170.1(5) . . . . ?
C28 S38 C46 C17 -1.5(4) . . . . ?
C28 C40 C17 S32 -174.3(4) . . . . ?
C28 C40 C17 C46 -0.6(6) . . . . ?
C21 C22 C44 C62 176.2(4) . . . . ?
C21 C22 C44 C19 -2.4(6) . . . . ?
C21 C22 C6 C56 -176.3(4) . . . . ?
C21 C58 C18 C19 -3.0(7) . . . . ?
C21 C58 C11 S34 177.9(4) . . . . ?
C21 C58 C11 C30 -0.8(8) . . . . ?
C23 C24 C5 C33 0.7(7) . . . . ?
C23 C24 C12 C15 0.6(7) . . . . ?
C9 C60 C2 C52 3.5(7) . . . . ?
C9 C60 C2 C28 -176.1(4) . . . . ?
C9 C20 C45 C23 -178.2(4) . . . . ?
C11 S34 C36 C46 -174.3(5) . . . . ?
C11 S34 C36 C50 1.2(4) . . . . ?
C11 C30 C50 S32 177.1(4) . . . . ?
C11 C30 C50 C36 0.8(6) . . . . ?
C11 C58 C18 C19 175.3(4) . . . . ?
C11 C58 C21 C22 -174.2(4) . . . . ?
C45 C20 C9 C60 173.7(5) . . . . ?
C45 C23 C57 C3 -179.3(5) . . . . ?
C19 C44 C62 C16 178.3(5) . . . . ?
C5 C33 C52 C2 -173.9(5) . . . . ?
C5 C33 C20 C9 178.8(4) . . . . ?
C5 C33 C20 C45 1.1(7) . . . . ?
C5 C24 C23 C45 -0.2(7) . . . . ?
C5 C24 C23 C57 -178.5(4) . . . . ?
C5 C24 C12 C15 179.7(5) . . . . ?
C6 C22 C44 C62 -0.4(7) . . . . ?
C6 C22 C44 C19 -179.0(4) . . . . ?
C6 C22 C21 C58 175.1(5) . . . . ?
C6 C56 C1 C51 179.4(5) . . . . ?
C1 C56 C6 C22 -179.4(5) . . . . ?
C8 C16 C56 C6 -179.9(4) . . . . ?
C8 C16 C56 C1 0.1(7) . . . . ?
C8 C16 C62 C44 179.6(5) . . . . ?
C8 C13 C51 C1 -0.8(8) . . . . ?
C12 C24 C23 C45 178.9(4) . . . . ?
C12 C24 C23 C57 0.6(6) . . . . ?
C12 C24 C5 C33 -178.3(4) . . . . ?
C15 C3 C57 C23 0.4(8) . . . . ?
C57 C23 C45 C20 178.4(4) . . . . ?
C57 C3 C15 C12 0.9(8) . . . . ?
