#------------------------------------------------------------------------------
#$Date: 2021-09-06 14:59:46 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268850 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/07/7060727.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_7060727
loop_
_publ_author_name
'Afzali, Azadeh'
'Abdollahi, Maryam F.'
'Zhang, Baiyu'
'Zhao, Yuming'
_publ_section_title
;
 Donor/acceptor substituted dithiafulvenes and tetrathiafulvalene
 vinylogues: electronic absorption, crystallographic, and computational
 analyses
;
_journal_issue                   27
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              11918
_journal_page_last               11926
_journal_paper_doi               10.1039/D1NJ02124A
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C13 H14 O S4'
_chemical_formula_sum            'C13 H14 O S4'
_chemical_formula_weight         314.48
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2020-01-16
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-04-12 deposited with the CCDC.	2021-06-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.5862(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.4907(2)
_cell_length_b                   5.32821(5)
_cell_length_c                   13.26611(11)
_cell_measurement_reflns_used    14713
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.9160
_cell_measurement_theta_min      2.1960
_cell_volume                     1423.73(2)
_computing_cell_refinement       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     25.00 120.00   0.50    0.13    --   47.82  77.00-150.00  190
  2  ω     25.00 120.00   0.50    0.13    --   47.82  77.00 -90.00  190
  3  ω     25.00 120.00   0.50    0.13    --   47.82  77.00 -30.00  190
  4  ω     25.00 120.00   0.50    0.13    --   47.82  77.00  60.00  190
  5  ω     33.00 119.00   0.50    0.13    --   47.82  57.00  60.00  172
  6  ω     25.00 120.00   0.50    0.13    --   47.82  77.00 120.00  190
  7  ω     25.00 120.00   0.50    0.13    --   47.82  77.00 150.00  190
  8  ω     85.00 178.00   0.50    0.50    --  107.75  77.00 -90.00  186
  9  ω     85.00 178.00   0.50    0.50    --  107.75  77.00-120.00  186
 10  ω     91.00 178.00   0.50    0.50    --  107.75  61.00-180.00  174
 11  ω     95.00 178.00   0.50    0.50    --  107.75  45.00 -90.00  166
 12  ω     95.00 178.00   0.50    0.50    --  107.75  45.00 -60.00  166
 13  ω     95.00 178.00   0.50    0.50    --  107.75  30.00   0.00  166
 14  ω     95.00 178.00   0.50    0.50    --  107.75  30.00  30.00  166
 15  ω     85.00 178.00   0.50    0.50    --  107.75  77.00 150.00  186
 16  ω     95.00 135.00   0.50    0.50    --  107.75  45.00 120.00   80
 17  ω     94.00 178.00   0.50    0.50    --  107.75  15.00 -30.00  168
 18  ω    101.00 178.00   0.50    0.50    --  107.75  89.00-136.00  154
 19  ω     95.00 178.00   0.50    0.50    --  107.75 125.00-180.00  166
 20  ω     95.00 178.00   0.50    0.50    --  107.75 125.00 -60.00  166
 21  ω     95.00 178.00   0.50    0.50    --  107.75 125.00 -30.00  166
 22  ω     35.00  79.00   0.50    0.50    --  107.75 -61.00 120.00   88
 23  ω     35.00  79.00   0.50    0.50    --  107.75 -61.00 -30.00   88
 24  ω     35.00  79.00   0.50    0.50    --  107.75 -61.00 -90.00   88
 25  ω    -26.00  30.00   0.50    0.13    --   47.82 -19.00  90.00  112
 26  ω    -20.00  76.00   0.50    0.13    --   47.82 -89.00 107.00  192
 27  ω     35.00 112.00   0.50    0.50    --  107.75-125.00  90.00  154
 28  ω     35.00 112.00   0.50    0.50    --  107.75-125.00 -30.00  154
 29  ω     35.00 112.00   0.50    0.50    --  107.75-125.00 -90.00  154
 30  ω     35.00 112.00   0.50    0.50    --  107.75-125.00-150.00  154
 31  ω     35.00 108.00   0.50    0.50    --  107.75-109.00-144.78  146
 32  ω     35.00 106.00   0.50    0.50    --  107.75 -94.00-150.00  142
 33  ω     35.00 106.00   0.50    0.50    --  107.75 -94.00-120.00  142
 34  ω     35.00 106.00   0.50    0.50    --  107.75 -94.00 -90.00  142
 35  ω     35.00 106.00   0.50    0.50    --  107.75 -94.00 -30.00  142
 36  ω     35.00 106.00   0.50    0.50    --  107.75 -94.00   0.00  142
 37  ω     35.00 106.00   0.50    0.50    --  107.75 -99.00 105.67  142
 38  ω     35.00 105.00   0.50    0.50    --  107.75 -89.00 107.00  140
 39  ω    -16.00  28.00   0.50    0.13    --  -47.82  19.00 -90.00   88
 40  ω    -16.00  28.00   0.50    0.13    --  -47.82  19.00 -30.00   88
 41  ω    -16.00  28.00   0.50    0.13    --  -47.82  19.00   0.00   88
 42  ω    -16.00  28.00   0.50    0.13    --  -47.82  19.00-150.00   88
 43  ω    -43.00 -14.00   0.50    0.50    --  -86.25  45.00-120.00   58
 44  ω    -79.00 -13.00   0.50    0.50    --  -86.25  89.00-136.00  132
 45  ω    -76.00  25.00   0.50    0.13    --  -47.82  89.00-136.00  202
 46  ω    -43.00 -14.00   0.50    0.50    --  -86.25  45.00 150.00   58
 47  ω   -159.00 -79.00   0.50    0.50    --  -86.25 -89.00 107.00  160
 48  ω   -119.00 -73.00   0.50    0.13    --  -47.82-125.00 -90.00   92
 49  ω   -119.00 -73.00   0.50    0.13    --  -47.82-125.00-180.00   92
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0291390000
_diffrn_orient_matrix_UB_12      -0.2531569000
_diffrn_orient_matrix_UB_13      0.0261675000
_diffrn_orient_matrix_UB_21      -0.0662883000
_diffrn_orient_matrix_UB_22      0.0655162000
_diffrn_orient_matrix_UB_23      -0.0704723000
_diffrn_orient_matrix_UB_31      0.0246818000
_diffrn_orient_matrix_UB_32      -0.1233259000
_diffrn_orient_matrix_UB_33      -0.0911110000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0639
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            33850
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.298
_diffrn_reflns_theta_min         2.193
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.002
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57499
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.68a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_description       block
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.363
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         3010
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0336
_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)+(0.0467P)²+1.0690P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0881
_refine_ls_wR_factor_ref         0.0906
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2744
_reflns_number_total             3010
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj02124a2.cif
_cod_data_source_block           metoxydtf
_cod_depositor_comments
'Adding full bibliography for 7060727--7060731.cif.'
_cod_database_code               7060727
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C13S4OH14
_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   0.645
_shelx_estimated_absorpt_t_min   0.447
_diffrn_oxdiff_digest_frames
;
017d5c49f18452b5f89137c09e67e0246b00063c6bc
;
_diffrn_oxdiff_digest_hkl
;
01bafc30b317769138a6110c7b6aa250cc9b9f
;
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8), C9(H9), C11(H11), C12(H12)
2.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C13(H13A,H13B,H13C)
;
_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 1.546
_oxdiff_exptl_absorpt_empirical_full_min 0.649
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
S1 S 0.27907(2) 0.72604(9) 0.59390(3) 0.02430(13) Uani 1 1 d . . . . .
S2 S 0.26004(2) 0.34647(9) 0.42999(3) 0.02414(13) Uani 1 1 d . . . . .
S3 S 0.37747(2) 0.53511(9) 0.34172(4) 0.02660(13) Uani 1 1 d . . . . .
S4 S 0.39962(2) 0.94944(9) 0.52787(4) 0.02706(13) Uani 1 1 d . . . . .
O1 O 0.05256(7) 0.5188(3) 0.90897(10) 0.0258(3) Uani 1 1 d . . . . .
C1 C 0.32618(9) 0.5547(3) 0.43322(14) 0.0233(4) Uani 1 1 d . . . . .
C2 C 0.33558(9) 0.7276(4) 0.50869(14) 0.0239(4) Uani 1 1 d . . . . .
C3 C 0.23523(9) 0.4577(3) 0.54318(14) 0.0229(4) Uani 1 1 d . . . . .
C4 C 0.34583(11) 0.2614(4) 0.26810(15) 0.0293(4) Uani 1 1 d . . . . .
H4A H 0.368845 0.241953 0.210016 0.044 Uiso 1 1 calc GR . . . .
H4B H 0.298123 0.281779 0.242548 0.044 Uiso 1 1 calc GR . . . .
H4C H 0.353359 0.112062 0.311819 0.044 Uiso 1 1 calc GR . . . .
C5 C 0.46269(11) 0.7773(5) 0.61438(19) 0.0405(5) Uani 1 1 d . . . . .
H5A H 0.472264 0.619538 0.581982 0.061 Uiso 1 1 calc GR . . . .
H5B H 0.446668 0.740751 0.678024 0.061 Uiso 1 1 calc GR . . . .
H5C H 0.503244 0.878384 0.629908 0.061 Uiso 1 1 calc GR . . . .
C6 C 0.18614(9) 0.3395(3) 0.57955(14) 0.0239(4) Uani 1 1 d . . . . .
H6 H 0.168678 0.195170 0.541982 0.029 Uiso 1 1 calc R . . . .
C7 C 0.15574(9) 0.3998(3) 0.66795(14) 0.0228(4) Uani 1 1 d . . . . .
C8 C 0.17379(10) 0.5978(4) 0.73651(15) 0.0254(4) Uani 1 1 d . . . . .
H8 H 0.209473 0.704173 0.727457 0.030 Uiso 1 1 calc R . . . .
C9 C 0.14091(10) 0.6435(4) 0.81780(15) 0.0254(4) Uani 1 1 d . . . . .
H9 H 0.154115 0.780007 0.863022 0.031 Uiso 1 1 calc R . . . .
C10 C 0.08896(9) 0.4898(4) 0.83261(14) 0.0227(4) Uani 1 1 d . . . . .
C11 C 0.06991(10) 0.2902(4) 0.76557(15) 0.0257(4) Uani 1 1 d . . . . .
H11 H 0.034325 0.184077 0.775307 0.031 Uiso 1 1 calc R . . . .
C12 C 0.10268(10) 0.2465(4) 0.68504(15) 0.0261(4) Uani 1 1 d . . . . .
H12 H 0.089147 0.109811 0.640054 0.031 Uiso 1 1 calc R . . . .
C13 C 0.06547(11) 0.7388(4) 0.97132(15) 0.0282(4) Uani 1 1 d . . . . .
H13A H 0.059569 0.888246 0.927537 0.042 Uiso 1 1 calc GR . . . .
H13B H 0.111149 0.733387 1.009633 0.042 Uiso 1 1 calc GR . . . .
H13C H 0.034538 0.745365 1.019503 0.042 Uiso 1 1 calc GR . . . .
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'
O O 0.0492 0.0322 '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
C3 S1 C2 96.22(9) . . ?
C1 S2 C3 96.24(9) . . ?
C1 S3 C4 102.80(9) . . ?
C2 S4 C5 100.29(11) . . ?
C10 O1 C13 116.83(15) . . ?
S2 C1 S3 120.51(11) . . ?
C2 C1 S2 117.19(15) . . ?
C2 C1 S3 122.30(15) . . ?
S4 C2 S1 118.30(11) . . ?
C1 C2 S1 116.90(15) . . ?
C1 C2 S4 124.80(15) . . ?
S1 C3 S2 113.00(10) . . ?
C6 C3 S1 127.28(15) . . ?
C6 C3 S2 119.71(15) . . ?
S3 C4 H4A 109.5 . . ?
S3 C4 H4B 109.5 . . ?
S3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
S4 C5 H5A 109.5 . . ?
S4 C5 H5B 109.5 . . ?
S4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6 115.1 . . ?
C3 C6 C7 129.83(18) . . ?
C7 C6 H6 115.1 . . ?
C8 C7 C6 125.96(17) . . ?
C8 C7 C12 116.88(17) . . ?
C12 C7 C6 117.15(17) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 C7 121.83(18) . . ?
C9 C8 H8 119.1 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 119.97(18) . . ?
C10 C9 H9 120.0 . . ?
O1 C10 C9 125.01(17) . . ?
O1 C10 C11 115.47(16) . . ?
C9 C10 C11 119.51(17) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.16(18) . . ?
C12 C11 H11 119.9 . . ?
C7 C12 H12 119.2 . . ?
C11 C12 C7 121.65(18) . . ?
C11 C12 H12 119.2 . . ?
O1 C13 H13A 109.5 . . ?
O1 C13 H13B 109.5 . . ?
O1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 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
S1 C2 1.7607(19) . ?
S1 C3 1.7556(19) . ?
S2 C1 1.7460(19) . ?
S2 C3 1.7733(19) . ?
S3 C1 1.7487(19) . ?
S3 C4 1.808(2) . ?
S4 C2 1.750(2) . ?
S4 C5 1.812(2) . ?
O1 C10 1.373(2) . ?
O1 C13 1.431(2) . ?
C1 C2 1.348(3) . ?
C3 C6 1.349(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6 0.9500 . ?
C6 C7 1.461(3) . ?
C7 C8 1.398(3) . ?
C7 C12 1.411(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.394(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.385(3) . ?
C10 C11 1.395(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.382(3) . ?
C12 H12 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 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
S1 C3 C6 C7 0.7(3) . . . . ?
S2 C1 C2 S1 -1.0(2) . . . . ?
S2 C1 C2 S4 178.59(10) . . . . ?
S2 C3 C6 C7 -177.61(15) . . . . ?
S3 C1 C2 S1 179.18(10) . . . . ?
S3 C1 C2 S4 -1.2(3) . . . . ?
O1 C10 C11 C12 179.06(17) . . . . ?
C1 S2 C3 S1 6.21(12) . . . . ?
C1 S2 C3 C6 -175.25(16) . . . . ?
C2 S1 C3 S2 -6.61(12) . . . . ?
C2 S1 C3 C6 174.98(18) . . . . ?
C3 S1 C2 S4 -174.92(11) . . . . ?
C3 S1 C2 C1 4.73(17) . . . . ?
C3 S2 C1 S3 176.59(11) . . . . ?
C3 S2 C1 C2 -3.20(17) . . . . ?
C3 C6 C7 C8 -1.8(3) . . . . ?
C3 C6 C7 C12 177.30(19) . . . . ?
C4 S3 C1 S2 -3.85(14) . . . . ?
C4 S3 C1 C2 175.93(16) . . . . ?
C5 S4 C2 S1 88.87(13) . . . . ?
C5 S4 C2 C1 -90.75(19) . . . . ?
C6 C7 C8 C9 178.75(18) . . . . ?
C6 C7 C12 C11 -178.97(18) . . . . ?
C7 C8 C9 C10 0.3(3) . . . . ?
C8 C7 C12 C11 0.2(3) . . . . ?
C8 C9 C10 O1 -179.10(17) . . . . ?
C8 C9 C10 C11 -0.1(3) . . . . ?
C9 C10 C11 C12 0.0(3) . . . . ?
C10 C11 C12 C7 0.0(3) . . . . ?
C12 C7 C8 C9 -0.3(3) . . . . ?
C13 O1 C10 C9 6.3(3) . . . . ?
C13 O1 C10 C11 -172.68(17) . . . . ?
