#------------------------------------------------------------------------------
#$Date: 2022-11-01 09:48:20 +0100 (Tue 01 de Nov de 2022) $
#$Revision: 278885 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/57/7245745.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_7245745
loop_
_publ_author_name
'Liu, Xiao-Xu'
'Shi, Pan'
'Dai, Xia-Lin'
'Huang, Yong-Liang'
'Lu, Tongbu'
'Chen, Jia-Mei'
_publ_section_title
;
 Photophysics of charge transfer cocrystals composed of fluorene and its
 heterocyclic analogues as donors and TCNQ as an acceptor
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE01232D
_journal_year                    2022
_chemical_formula_moiety         'C12 H8 S, C12 H4 N4'
_chemical_formula_sum            'C24 H12 N4 S'
_chemical_formula_weight         388.44
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2022-01-26
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-01-28 deposited with the CCDC.	2022-10-31 downloaded from the CCDC.
;
_cell_angle_alpha                100.164(2)
_cell_angle_beta                 98.574(2)
_cell_angle_gamma                98.373(2)
_cell_formula_units_Z            2
_cell_length_a                   6.84060(10)
_cell_length_b                   8.9140(2)
_cell_length_c                   16.3304(3)
_cell_measurement_reflns_used    5351
_cell_measurement_temperature    295.07(17)
_cell_measurement_theta_max      78.7130
_cell_measurement_theta_min      5.0720
_cell_volume                     953.96(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      295.07(17)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.972
_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  24.00   0.50    0.50    --    0.00 -37.00   0.00   98
  2  ω    -63.00 -36.00   0.50    0.50    --    0.00 -37.00   0.00   54
  3  ω    -89.00 -42.00   0.50    0.50    --    0.00 -77.00-120.00   94
  4  ω    -29.00  68.00   0.50    0.50    --    0.00  37.00   0.00  194
  5  ω    -11.00  29.00   0.50    0.50    --    0.00 -77.00-120.00   80
  6  ω     44.00  85.00   0.50    2.90    --  106.20 -77.00 -60.00   82
  7  ω    158.00 184.00   0.50    2.90    --  106.20  82.00-120.00   52
  8  ω     72.00 130.00   0.50    2.90    --  106.20 -61.00 -30.00  116
  9  ω    144.00 196.00   0.50    2.90    --  106.20  30.00-150.00  104
 10  ω     93.00 140.00   0.50    2.90    --  106.20 -30.00 -60.00   94
 11  ω     80.00 112.00   0.50    2.90    --  106.20 -82.00 -60.00   64
 12  ω     19.00 143.00   0.50    2.90    --  106.20 -82.00 150.00  248
 13  ω    103.00 129.00   0.50    2.90    --  106.20  82.00-120.00   52
 14  ω     74.00  99.00   0.50    2.90    --  106.20  30.00 -90.00   50
 15  ω     45.00  73.00   0.50    2.90    --  106.20 -30.00 -60.00   56
 16  ω    109.00 183.00   0.50    2.90    --  106.20  30.00 -90.00  148
 17  ω     17.00 141.00   0.50    2.90    --  106.20 -82.00-120.00  248
 18  ω     17.00  60.00   0.50    2.90    --  106.20 -82.00  30.00   86
 19  ω     92.00 128.00   0.50    2.90    --  106.20 -82.00  30.00   72
 20  ω     93.00 119.00   0.50    2.90    --  106.20  30.00-150.00   52
 21  ω     81.00 196.00   0.50    2.90    --  106.20  30.00 -30.00  230
 22  ω     29.00  64.00   0.50    2.90    --  106.20 -45.00   0.00   70
 23  ω     31.00  57.00   0.50    2.90    --  106.20 -61.00 -30.00   52
 24  ω     27.00 142.00   0.50    2.90    --  106.20 -82.00   0.00  230
 25  ω     96.00 122.00   0.50    2.90    --  106.20 -82.00 120.00   52
 26  ω     41.00 100.00   0.50    2.90    --  106.20 -45.00  60.00  118
 27  ω     23.00 118.00   0.50    2.90    --  106.20 -61.00 150.00  190
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0080360000
_diffrn_orient_matrix_UB_12      0.1558088000
_diffrn_orient_matrix_UB_13      0.0599940000
_diffrn_orient_matrix_UB_21      -0.0861458000
_diffrn_orient_matrix_UB_22      0.0671523000
_diffrn_orient_matrix_UB_23      -0.0755252000
_diffrn_orient_matrix_UB_31      -0.2146069000
_diffrn_orient_matrix_UB_32      -0.0550955000
_diffrn_orient_matrix_UB_33      0.0137103000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_av_unetI/netI     0.0590
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10867
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.460
_diffrn_reflns_theta_min         5.121
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.641
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_description       acicular
_exptl_crystal_F_000             400
_refine_diff_density_max         0.842
_refine_diff_density_min         -0.799
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4032
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0714
_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)+(0.1211P)²+0.3232P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2023
_refine_ls_wR_factor_ref         0.2094
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3414
_reflns_number_total             4032
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce01232d2.cif
_cod_data_source_block
Dibenzothiophene_7-7-8-8-Tetracyanoquinodimethane
_cod_database_code               7245745
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'C H N'
_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.
;
_reflns_odcompleteness_completeness 99.26
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C18(H18), C17(H17), C19(H19), C20(H20), C8(H8), C5(H5), C9(H9), C11(H11),
 C10(H10), C4(H4), C2(H2), C3(H3)
;
_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 3.776
_oxdiff_exptl_absorpt_empirical_full_min 0.368
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 0.02439(9) 0.13776(8) 0.15398(4) 0.0604(3) Uani 1 1 d . . . . .
C21 C 0.5835(3) 1.1322(2) 0.32324(13) 0.0379(4) Uani 1 1 d . . . . .
C16 C 0.4790(3) 0.8654(2) 0.19279(13) 0.0371(4) Uani 1 1 d . . . . .
C18 C 0.5059(3) 0.8520(2) 0.28047(13) 0.0390(4) Uani 1 1 d . . . . .
H18 H 0.488959 0.754619 0.294194 0.047 Uiso 1 1 calc R . . . .
C15 C 0.4269(3) 0.7357(2) 0.12906(14) 0.0412(5) Uani 1 1 d . . . . .
C22 C 0.6343(3) 1.2619(2) 0.38700(13) 0.0407(5) Uani 1 1 d . . . . .
C7 C 0.0528(3) 0.0389(3) 0.29607(14) 0.0411(5) Uani 1 1 d . . . . .
C17 C 0.5071(3) 1.0180(2) 0.17361(13) 0.0401(4) Uani 1 1 d . . . . .
H17 H 0.490816 1.028727 0.117490 0.048 Uiso 1 1 calc R . . . .
C19 C 0.5567(3) 1.1452(2) 0.23579(13) 0.0400(4) Uani 1 1 d . . . . .
H19 H 0.573743 1.242703 0.222120 0.048 Uiso 1 1 calc R . . . .
C20 C 0.5554(3) 0.9795(2) 0.34241(13) 0.0400(4) Uani 1 1 d . . . . .
H20 H 0.571807 0.968996 0.398565 0.048 Uiso 1 1 calc R . . . .
C6 C -0.0022(3) -0.0988(3) 0.23004(14) 0.0431(5) Uani 1 1 d . . . . .
N3 N 0.6882(4) 1.5405(2) 0.36116(16) 0.0687(7) Uani 1 1 d . . . . .
N2 N 0.3686(4) 0.4606(3) 0.15969(18) 0.0723(7) Uani 1 1 d . . . . .
C24 C 0.6627(4) 1.2527(3) 0.47447(15) 0.0488(5) Uani 1 1 d . . . . .
C23 C 0.6637(4) 1.4161(3) 0.37119(15) 0.0489(5) Uani 1 1 d . . . . .
C12 C 0.0726(3) 0.1749(3) 0.26346(16) 0.0479(5) Uani 1 1 d . . . . .
N4 N 0.6869(4) 1.2490(3) 0.54481(15) 0.0681(6) Uani 1 1 d . . . . .
C8 C 0.0865(3) 0.0500(3) 0.38386(15) 0.0480(5) Uani 1 1 d . . . . .
H8 H 0.074540 -0.038916 0.406492 0.058 Uiso 1 1 calc R . . . .
N1 N 0.3807(4) 0.7546(3) -0.02818(16) 0.0744(7) Uani 1 1 d . . . . .
C14 C 0.3944(4) 0.5826(3) 0.14600(15) 0.0495(5) Uani 1 1 d . . . . .
C13 C 0.4007(4) 0.7457(3) 0.04169(15) 0.0500(5) Uani 1 1 d . . . . .
C1 C -0.0248(3) -0.0608(3) 0.14941(15) 0.0520(6) Uani 1 1 d . . . . .
C5 C -0.0364(4) -0.2538(3) 0.23731(17) 0.0536(6) Uani 1 1 d . . . . .
H5 H -0.022890 -0.279958 0.290284 0.064 Uiso 1 1 calc R . . . .
C9 C 0.1377(4) 0.1943(3) 0.43631(17) 0.0597(6) Uani 1 1 d . . . . .
H9 H 0.160143 0.202267 0.494626 0.072 Uiso 1 1 calc R . . . .
C11 C 0.1260(4) 0.3212(3) 0.3184(2) 0.0606(7) Uani 1 1 d . . . . .
H11 H 0.140351 0.411444 0.297111 0.073 Uiso 1 1 calc R . . . .
C10 C 0.1561(4) 0.3274(3) 0.4033(2) 0.0662(7) Uani 1 1 d . . . . .
H10 H 0.189811 0.423372 0.440053 0.079 Uiso 1 1 calc R . . . .
C4 C -0.0903(4) -0.3673(4) 0.1651(2) 0.0700(8) Uani 1 1 d . . . . .
H4 H -0.112462 -0.470854 0.169281 0.084 Uiso 1 1 calc R . . . .
C2 C -0.0808(4) -0.1784(5) 0.07651(18) 0.0710(9) Uani 1 1 d . . . . .
H2 H -0.096199 -0.154376 0.023039 0.085 Uiso 1 1 calc R . . . .
C3 C -0.1119(4) -0.3282(4) 0.0856(2) 0.0787(10) Uani 1 1 d . . . . .
H3 H -0.148657 -0.406772 0.037591 0.094 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'
N N 0.0311 0.0180 '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
C12 S1 C1 91.38(11) . . ?
C22 C21 C19 120.97(18) . . ?
C22 C21 C20 120.73(19) . . ?
C19 C21 C20 118.30(18) . . ?
C15 C16 C18 120.82(18) . . ?
C15 C16 C17 120.75(19) . . ?
C17 C16 C18 118.43(18) . . ?
C16 C18 H18 119.8 . . ?
C20 C18 C16 120.46(18) . . ?
C20 C18 H18 119.8 . . ?
C16 C15 C14 122.1(2) . . ?
C16 C15 C13 121.93(19) . . ?
C13 C15 C14 115.96(19) . . ?
C21 C22 C24 122.25(19) . . ?
C21 C22 C23 122.82(19) . . ?
C24 C22 C23 114.93(19) . . ?
C12 C7 C6 112.2(2) . . ?
C8 C7 C6 128.5(2) . . ?
C8 C7 C12 119.3(2) . . ?
C16 C17 H17 119.5 . . ?
C19 C17 C16 120.91(19) . . ?
C19 C17 H17 119.5 . . ?
C21 C19 H19 119.6 . . ?
C17 C19 C21 120.78(18) . . ?
C17 C19 H19 119.6 . . ?
C21 C20 H20 119.4 . . ?
C18 C20 C21 121.13(19) . . ?
C18 C20 H20 119.4 . . ?
C1 C6 C7 111.1(2) . . ?
C5 C6 C7 129.0(2) . . ?
C5 C6 C1 119.8(2) . . ?
N4 C24 C22 178.4(2) . . ?
N3 C23 C22 178.0(2) . . ?
C7 C12 S1 112.54(18) . . ?
C7 C12 C11 120.4(2) . . ?
C11 C12 S1 127.0(2) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 C7 119.2(2) . . ?
C9 C8 H8 120.4 . . ?
N2 C14 C15 179.9(3) . . ?
N1 C13 C15 179.5(3) . . ?
C6 C1 S1 112.73(18) . . ?
C2 C1 S1 127.1(2) . . ?
C2 C1 C6 120.1(3) . . ?
C6 C5 H5 120.4 . . ?
C4 C5 C6 119.1(3) . . ?
C4 C5 H5 120.4 . . ?
C8 C9 H9 119.6 . . ?
C8 C9 C10 120.9(3) . . ?
C10 C9 H9 119.6 . . ?
C12 C11 H11 120.7 . . ?
C10 C11 C12 118.6(2) . . ?
C10 C11 H11 120.7 . . ?
C9 C10 H10 119.2 . . ?
C11 C10 C9 121.6(2) . . ?
C11 C10 H10 119.2 . . ?
C5 C4 H4 119.7 . . ?
C5 C4 C3 120.5(3) . . ?
C3 C4 H4 119.7 . . ?
C1 C2 H2 120.7 . . ?
C3 C2 C1 118.7(3) . . ?
C3 C2 H2 120.7 . . ?
C4 C3 H3 119.1 . . ?
C2 C3 C4 121.8(3) . . ?
C2 C3 H3 119.1 . . ?
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 C12 1.732(3) . ?
S1 C1 1.739(3) . ?
C21 C22 1.375(3) . ?
C21 C19 1.440(3) . ?
C21 C20 1.443(3) . ?
C16 C18 1.444(3) . ?
C16 C15 1.376(3) . ?
C16 C17 1.442(3) . ?
C18 H18 0.9300 . ?
C18 C20 1.345(3) . ?
C15 C14 1.432(3) . ?
C15 C13 1.431(3) . ?
C22 C24 1.431(3) . ?
C22 C23 1.434(3) . ?
C7 C6 1.445(3) . ?
C7 C12 1.404(3) . ?
C7 C8 1.401(3) . ?
C17 H17 0.9300 . ?
C17 C19 1.346(3) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C6 C1 1.409(3) . ?
C6 C5 1.396(3) . ?
N3 C23 1.142(3) . ?
N2 C14 1.142(3) . ?
C24 N4 1.143(3) . ?
C12 C11 1.411(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.379(4) . ?
N1 C13 1.147(3) . ?
C1 C2 1.403(4) . ?
C5 H5 0.9300 . ?
C5 C4 1.375(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.384(4) . ?
C11 H11 0.9300 . ?
C11 C10 1.361(4) . ?
C10 H10 0.9300 . ?
C4 H4 0.9300 . ?
C4 C3 1.394(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.359(5) . ?
C3 H3 0.9300 . ?
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 C12 C11 C10 179.3(2) . . . . ?
S1 C1 C2 C3 179.6(2) . . . . ?
C16 C18 C20 C21 -0.2(3) . . . . ?
C16 C17 C19 C21 0.2(3) . . . . ?
C18 C16 C15 C14 0.9(3) . . . . ?
C18 C16 C15 C13 -179.53(19) . . . . ?
C18 C16 C17 C19 -0.2(3) . . . . ?
C15 C16 C18 C20 -179.5(2) . . . . ?
C15 C16 C17 C19 179.5(2) . . . . ?
C22 C21 C19 C17 180.0(2) . . . . ?
C22 C21 C20 C18 -179.9(2) . . . . ?
C7 C6 C1 S1 1.1(2) . . . . ?
C7 C6 C1 C2 -179.1(2) . . . . ?
C7 C6 C5 C4 179.2(2) . . . . ?
C7 C12 C11 C10 -0.5(4) . . . . ?
C7 C8 C9 C10 0.0(4) . . . . ?
C17 C16 C18 C20 0.2(3) . . . . ?
C17 C16 C15 C14 -178.9(2) . . . . ?
C17 C16 C15 C13 0.7(3) . . . . ?
C19 C21 C22 C24 -179.8(2) . . . . ?
C19 C21 C22 C23 -0.1(3) . . . . ?
C19 C21 C20 C18 0.2(3) . . . . ?
C20 C21 C22 C24 0.4(3) . . . . ?
C20 C21 C22 C23 -180.0(2) . . . . ?
C20 C21 C19 C17 -0.2(3) . . . . ?
C6 C7 C12 S1 0.3(2) . . . . ?
C6 C7 C12 C11 -179.9(2) . . . . ?
C6 C7 C8 C9 -179.8(2) . . . . ?
C6 C1 C2 C3 -0.1(4) . . . . ?
C6 C5 C4 C3 -0.4(4) . . . . ?
C12 S1 C1 C6 -0.83(18) . . . . ?
C12 S1 C1 C2 179.5(2) . . . . ?
C12 C7 C6 C1 -0.9(3) . . . . ?
C12 C7 C6 C5 -179.6(2) . . . . ?
C12 C7 C8 C9 0.3(3) . . . . ?
C12 C11 C10 C9 0.7(4) . . . . ?
C8 C7 C6 C1 179.2(2) . . . . ?
C8 C7 C6 C5 0.5(4) . . . . ?
C8 C7 C12 S1 -179.81(16) . . . . ?
C8 C7 C12 C11 0.0(3) . . . . ?
C8 C9 C10 C11 -0.5(4) . . . . ?
C1 S1 C12 C7 0.31(18) . . . . ?
C1 S1 C12 C11 -179.5(2) . . . . ?
C1 C6 C5 C4 0.5(4) . . . . ?
C1 C2 C3 C4 0.2(5) . . . . ?
C5 C6 C1 S1 179.99(17) . . . . ?
C5 C6 C1 C2 -0.3(4) . . . . ?
C5 C4 C3 C2 0.1(5) . . . . ?
