#------------------------------------------------------------------------------
#$Date: 2021-10-01 00:00:16 +0200 (Fri 01 de Oct de 2021) $
#$Revision: 269404 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/90/7129050.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_7129050
loop_
_publ_author_name
'Yang, Canglei'
'Luo, Lixing'
'Chen, Jinqiu'
'Yang, Bo'
'Wang, Wei'
'Wang, Hebin'
'Long, Guankui'
'Liu, Guangfeng'
'Zhang, Jing'
'Huang, Wei'
_publ_section_title
;
 Helical mesoscopic crystals based on an achiral charge-transfer complex
 with controllable untwisting/breaking.
;
_journal_issue                   78
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              10031
_journal_page_last               10034
_journal_paper_doi               10.1039/d1cc03767f
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C16 H4 N4 S2, C16 H10'
_chemical_formula_sum            'C32 H14 N4 S2'
_chemical_formula_weight         518.59
_chemical_melting_point          300
_chemical_name_systematic        'Form 1'
_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             2021-08-10
_audit_creation_method
;
Olex2 1.5-dev
(compiled 2021.06.29 svn.r12e2184c for OlexSys, GUI svn.r6225)
;
_audit_update_record
;
2021-08-16 deposited with the CCDC.	2021-08-27 downloaded from the CCDC.
;
_cell_angle_alpha                112.930(2)
_cell_angle_beta                 109.052(2)
_cell_angle_gamma                90.147(2)
_cell_formula_units_Z            1
_cell_length_a                   7.4924(4)
_cell_length_b                   9.4682(5)
_cell_length_c                   9.6821(5)
_cell_measurement_reflns_used    7251
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      68.40
_cell_measurement_theta_min      5.13
_cell_volume                     591.24(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      297.15
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            12390
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.644
_diffrn_reflns_theta_min         5.129
_exptl_absorpt_coefficient_mu    2.286
_exptl_absorpt_correction_T_max  0.771
_exptl_absorpt_correction_T_min  0.658
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_description       block
_exptl_crystal_F_000             266
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.276
_refine_diff_density_min         -0.203
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         2181
_refine_ls_number_restraints     195
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0606
_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)+(0.1317P)²+0.0583P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1963
_refine_ls_wR_factor_ref         0.2071
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1784
_reflns_number_total             2181
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc03767f4.cif
_cod_data_source_block           a_b
_cod_original_cell_volume        591.24(5)
_cod_database_code               7129050
_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_max   0.771
_shelx_estimated_absorpt_t_min   0.658
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
3. Others
 Fixed Sof: C1(0.5) C2(0.5) C3(0.5) H3(0.5) C4(0.5) H4(0.5) C5(0.5) H5(0.5)
 C6(0.5) S1A(0.5) C1A(0.5) H1A(0.5) C1B(0.5) H1B(0.5) S1B(0.5) C7(0.5) H7(0.5)
 C8(0.5) H8(0.5) C9B(0.5) H9B(0.5) C16(0.5) C2A(0.5) C3A(0.5) H3A(0.5) C4A(0.5)
 H4A(0.5) C5A(0.5) H5A(0.5) C6A(0.5) C7A(0.5) H7A(0.5) C8A(0.5) H8A(0.5)
 C9A(0.5) H9A(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C1A(H1A), C1B(H1B), C7(H7), C8(H8), C9B(H9B),
 C3A(H3A), C4A(H4A), C5A(H5A), C7A(H7A), C8A(H8A), C9A(H9A)
4.b Fitted hexagon refined as free rotating group:
 C1(C2,C3,C4,C5,C6), C16(C2A,C3A,C4A,C5A,C6A)
;
_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
N2 N 0.0365(4) 0.5526(3) 0.3250(4) 0.1206(10) Uani 1 1 d . . . . .
C1 C 0.4620(7) 0.0672(5) 0.9839(6) 0.078(2) Uani 0.5 1 d G . P A 1
C2 C 0.5103(7) 0.2191(6) 1.0997(5) 0.0799(16) Uani 0.5 1 d G . P A 1
C3 C 0.4363(7) 0.3385(4) 1.0603(7) 0.1023(19) Uani 0.5 1 d G . P A 1
H3 H 0.468587 0.440123 1.137709 0.123 Uiso 0.5 1 calc R U P A 1
C4 C 0.3140(8) 0.3060(6) 0.9050(8) 0.112(2) Uani 0.5 1 d G . P A 1
H4 H 0.264471 0.385828 0.878620 0.134 Uiso 0.5 1 calc R U P A 1
C5 C 0.2657(7) 0.1541(7) 0.7893(6) 0.111(3) Uani 0.5 1 d G . P A 1
H5 H 0.183868 0.132305 0.685395 0.133 Uiso 0.5 1 calc R U P A 1
C6 C 0.3397(6) 0.0347(5) 0.8287(6) 0.0856(14) Uani 0.5 1 d G . P A 1
S1A S 0.1344(5) -0.2936(5) 0.0421(6) 0.0853(8) Uani 0.5 1 d . . P B 1
C1A C 0.246(3) -0.049(3) 0.278(3) 0.083(4) Uani 0.5 1 d . . P B 1
H1A H 0.302747 0.023928 0.382904 0.099 Uiso 0.5 1 calc R U P B 1
C1B C 0.118(3) -0.271(2) 0.040(3) 0.112(6) Uani 0.5 1 d . . P B 2
H1B H 0.080295 -0.374254 -0.032398 0.134 Uiso 0.5 1 calc R U P B 2
S1B S 0.2755(7) -0.0224(6) 0.3070(6) 0.0829(9) Uani 0.5 1 d . . P B 2
N1 N 0.4072(4) 0.3315(4) 0.5499(3) 0.1191(10) Uani 1 1 d . . . . .
C7 C 0.2931(10) -0.1244(9) 0.7136(11) 0.0834(15) Uani 0.5 1 d . . P A 1
H7 H 0.211130 -0.151632 0.608581 0.100 Uiso 0.5 1 calc R U P A 1
C8 C 0.3759(18) -0.2398(13) 0.7648(17) 0.101(4) Uani 0.5 1 d . . P A 1
H8 H 0.340787 -0.341793 0.688257 0.121 Uiso 0.5 1 calc R U P A 1
C9B C 0.236(3) -0.218(3) 0.1906(15) 0.089(4) Uani 0.5 1 d . . P B 2
H9B H 0.296173 -0.285430 0.232644 0.106 Uiso 0.5 1 calc R U P B 2
C10 C 0.0575(3) -0.1393(3) 0.0068(3) 0.0732(6) Uani 1 1 d . . . . .
C11 C 0.1277(3) -0.0006(3) 0.1431(3) 0.0733(6) Uani 1 1 d . . . . .
C12 C 0.0759(3) 0.1476(3) 0.1462(3) 0.0739(6) Uani 1 1 d . . . . .
C13 C 0.1439(3) 0.2847(3) 0.2818(3) 0.0813(7) Uani 1 1 d . . . . .
C14 C 0.2898(4) 0.3034(4) 0.4294(4) 0.0930(8) Uani 1 1 d . . . . .
C15 C 0.0798(4) 0.4314(3) 0.2974(4) 0.0920(8) Uani 1 1 d . . . . .
C16 C 0.4431(7) 0.0225(7) 0.9422(6) 0.0777(18) Uani 0.5 1 d G . P C 2
C2A C 0.3491(8) -0.0926(5) 0.7893(7) 0.107(3) Uani 0.5 1 d G . P C 2
C3A C 0.2324(7) -0.0538(8) 0.6688(5) 0.110(2) Uani 0.5 1 d G . P C 2
H3A H 0.169546 -0.130792 0.566537 0.131 Uiso 0.5 1 calc R U P C 2
C4A C 0.2098(7) 0.1002(9) 0.7010(7) 0.119(3) Uani 0.5 1 d G . P C 2
H4A H 0.131752 0.126153 0.620351 0.143 Uiso 0.5 1 calc R U P C 2
C5A C 0.3038(8) 0.2153(6) 0.8538(8) 0.107(3) Uani 0.5 1 d G . P C 2
H5A H 0.288667 0.318259 0.875402 0.128 Uiso 0.5 1 calc R U P C 2
C6A C 0.4205(6) 0.1764(6) 0.9744(5) 0.0951(15) Uani 0.5 1 d G . P C 2
C7A C 0.5208(15) 0.2984(12) 1.1372(13) 0.118(3) Uani 0.5 1 d . . P C 2
H7A H 0.509498 0.402485 1.161925 0.142 Uiso 0.5 1 calc R U P C 2
C8A C 0.644(2) 0.2449(18) 1.2625(14) 0.115(5) Uani 0.5 1 d . . P C 2
H8A H 0.709452 0.313819 1.368173 0.138 Uiso 0.5 1 calc R U P C 2
C9A C 0.262(3) -0.188(3) 0.2399(17) 0.082(3) Uani 0.5 1 d . . P B 1
H9A H 0.333582 -0.228958 0.309975 0.098 Uiso 0.5 1 calc R U P B 1
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
C2 C1 C1 123.3(5) . 2_657 ?
C2 C1 C6 120.0 . . ?
C6 C1 C1 116.7(5) . 2_657 ?
C1 C2 C3 120.0 . . ?
C8 C2 C1 116.3(6) 2_657 . ?
C8 C2 C3 123.6(6) 2_657 . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 H5 120.0 . . ?
C1 C6 C7 117.9(5) . . ?
C5 C6 C1 120.0 . . ?
C5 C6 C7 122.1(5) . . ?
C10 S1A C9A 94.8(7) . . ?
C11 C1A H1A 121.1 . . ?
C9A C1A H1A 121.1 . . ?
C9A C1A C11 117.8(16) . . ?
C9B C1B H1B 126.1 . . ?
C9B C1B C10 107.8(17) . . ?
C10 C1B H1B 126.1 . . ?
C11 S1B C9B 87.7(5) . . ?
C6 C7 H7 120.8 . . ?
C8 C7 C6 118.3(9) . . ?
C8 C7 H7 120.8 . . ?
C2 C8 C7 127.4(11) 2_657 . ?
C2 C8 H8 116.3 2_657 . ?
C7 C8 H8 116.3 . . ?
C1B C9B S1B 118.7(16) . . ?
C1B C9B H9B 120.6 . . ?
S1B C9B H9B 120.6 . . ?
C11 C10 S1A 112.4(2) . . ?
C11 C10 C1B 112.0(9) . . ?
C11 C10 C12 122.6(2) . 2 ?
C12 C10 S1A 124.9(3) 2 . ?
C10 C11 C1A 104.6(9) . . ?
C10 C11 S1B 113.6(2) . . ?
C10 C11 C12 123.2(2) . . ?
C12 C11 C1A 131.9(9) . . ?
C12 C11 S1B 123.2(3) . . ?
C11 C12 C10 114.2(2) . 2 ?
C13 C12 C10 122.6(2) . 2 ?
C13 C12 C11 123.1(2) . . ?
C12 C13 C14 125.3(2) . . ?
C12 C13 C15 125.5(2) . . ?
C14 C13 C15 109.3(2) . . ?
N1 C14 C13 174.1(3) . . ?
N2 C15 C13 173.6(3) . . ?
C16 C16 C2A 117.7(6) 2_657 . ?
C16 C16 C6A 122.3(6) 2_657 . ?
C2A C16 C6A 120.0 . . ?
C16 C2A C3A 120.0 . . ?
C8A C2A C16 127.8(8) 2_657 . ?
C8A C2A C3A 112.2(8) 2_657 . ?
C2A C3A H3A 120.0 . . ?
C2A C3A C4A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C5A C4A C3A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
C4A C5A C6A 120.0 . . ?
C6A C5A H5A 120.0 . . ?
C16 C6A C7A 119.8(6) . . ?
C5A C6A C16 120.0 . . ?
C5A C6A C7A 120.2(6) . . ?
C6A C7A H7A 121.7 . . ?
C6A C7A C8A 116.6(9) . . ?
C8A C7A H7A 121.7 . . ?
C2A C8A C7A 115.8(8) 2_657 . ?
C2A C8A H8A 122.1 2_657 . ?
C7A C8A H8A 122.1 . . ?
S1A C9A H9A 124.9 . . ?
C1A C9A S1A 110.3(13) . . ?
C1A C9A H9A 124.9 . . ?
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
N2 C15 1.146(4) . ?
C1 C1 1.496(6) 2_657 ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 C3 1.3900 . ?
C2 C8 1.247(15) 2_657 ?
C3 H3 0.9300 . ?
C3 C4 1.3900 . ?
C4 H4 0.9300 . ?
C4 C5 1.3900 . ?
C5 H5 0.9300 . ?
C5 C6 1.3900 . ?
C6 C7 1.438(9) . ?
S1A C10 1.688(4) . ?
S1A C9A 1.699(14) . ?
C1A H1A 0.9300 . ?
C1A C11 1.550(19) . ?
C1A C9A 1.24(3) . ?
C1B H1B 0.9300 . ?
C1B C9B 1.32(2) . ?
C1B C10 1.438(16) . ?
S1B C9B 1.71(2) . ?
S1B C11 1.702(4) . ?
N1 C14 1.137(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.431(12) . ?
C8 H8 0.9300 . ?
C9B H9B 0.9300 . ?
C10 C11 1.392(4) . ?
C10 C12 1.464(3) 2 ?
C11 C12 1.448(3) . ?
C12 C13 1.378(4) . ?
C13 C14 1.432(4) . ?
C13 C15 1.439(4) . ?
C16 C16 1.383(7) 2_657 ?
C16 C2A 1.3900 . ?
C16 C6A 1.3900 . ?
C2A C3A 1.3900 . ?
C2A C8A 1.337(17) 2_657 ?
C3A H3A 0.9300 . ?
C3A C4A 1.3900 . ?
C4A H4A 0.9300 . ?
C4A C5A 1.3900 . ?
C5A H5A 0.9300 . ?
C5A C6A 1.3900 . ?
C6A C7A 1.479(11) . ?
C7A H7A 0.9300 . ?
C7A C8A 1.53(2) . ?
C8A H8A 0.9300 . ?
C9A H9A 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
C1 C1 C2 C3 179.0(7) 2_657 . . . ?
C1 C1 C2 C8 0.6(8) 2_657 . . 2_657 ?
C1 C1 C6 C5 -179.0(6) 2_657 . . . ?
C1 C1 C6 C7 1.4(7) 2_657 . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C1 C6 C7 C8 -0.4(9) . . . . ?
C2 C1 C6 C5 0.0 . . . . ?
C2 C1 C6 C7 -179.6(4) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C4 C5 C6 C1 0.0 . . . . ?
C4 C5 C6 C7 179.6(4) . . . . ?
C5 C6 C7 C8 180.0(7) . . . . ?
C6 C1 C2 C3 0.0 . . . . ?
C6 C1 C2 C8 -178.4(8) . . . 2_657 ?
C6 C7 C8 C2 -1.4(17) . . . 2_657 ?
S1A C10 C11 C1A -2.2(9) . . . . ?
S1A C10 C11 C12 -177.06(19) . . . . ?
C1A C11 C12 C10 -173.2(11) . . . 2 ?
C1A C11 C12 C13 6.0(11) . . . . ?
C1B C10 C11 S1B 3.6(8) . . . . ?
C1B C10 C11 C12 -174.8(8) . . . . ?
S1B C11 C12 C10 -178.2(3) . . . 2 ?
S1B C11 C12 C13 1.0(4) . . . . ?
C8 C2 C3 C4 178.3(8) 2_657 . . . ?
C9B C1B C10 C11 -4.5(17) . . . . ?
C9B C1B C10 C12 -179.1(13) . . . 2 ?
C9B S1B C11 C10 -1.3(8) . . . . ?
C9B S1B C11 C12 177.1(8) . . . . ?
C10 S1A C9A C1A 1.1(17) . . . . ?
C10 C1B C9B S1B 4(2) . . . . ?
C10 C11 C12 C10 0.0(3) . . . 2 ?
C10 C11 C12 C13 179.3(2) . . . . ?
C10 C12 C13 C14 -172.7(2) 2 . . . ?
C10 C12 C13 C15 7.2(4) 2 . . . ?
C11 C1A C9A S1A -3(2) . . . . ?
C11 S1B C9B C1B -1.6(19) . . . . ?
C11 C12 C13 C14 8.1(4) . . . . ?
C11 C12 C13 C15 -171.9(2) . . . . ?
C12 C10 C11 C1A 174.8(8) 2 . . . ?
C12 C10 C11 S1B 178.4(2) 2 . . . ?
C12 C10 C11 C12 0.0(4) 2 . . . ?
C16 C16 C2A C3A 179.8(7) 2_657 . . . ?
C16 C16 C2A C8A -1.0(9) 2_657 . . 2_657 ?
C16 C16 C6A C5A -179.8(7) 2_657 . . . ?
C16 C16 C6A C7A 0.2(8) 2_657 . . . ?
C16 C2A C3A C4A 0.0 . . . . ?
C16 C6A C7A C8A -0.8(11) . . . . ?
C2A C16 C6A C5A 0.0 . . . . ?
C2A C16 C6A C7A 180.0(5) . . . . ?
C2A C3A C4A C5A 0.0 . . . . ?
C3A C4A C5A C6A 0.0 . . . . ?
C4A C5A C6A C16 0.0 . . . . ?
C4A C5A C6A C7A -180.0(5) . . . . ?
C5A C6A C7A C8A 179.2(8) . . . . ?
C6A C16 C2A C3A 0.0 . . . . ?
C6A C16 C2A C8A 179.3(9) . . . 2_657 ?
C6A C7A C8A C2A 1.3(16) . . . 2_657 ?
C8A C2A C3A C4A -179.4(8) 2_657 . . . ?
C9A S1A C10 C11 0.9(8) . . . . ?
C9A S1A C10 C12 -176.0(7) . . . 2 ?
C9A C1A C11 C10 3(2) . . . . ?
C9A C1A C11 C12 177.5(13) . . . . ?
