# Electronic Supplementary Material (ESI) for Faraday Discussions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ET-PRBT
_audit_block_doi                 10.5517/ccdc.csd.cc2gjl2p
_database_code_depnum_ccdc_archive 'CCDC 2280052'
loop_
_audit_author_name
_audit_author_address
'Takashi Shirahata'
;Ehime University
Japan
;
_audit_update_record             
;
2023-07-07 deposited with the CCDC.	2023-09-02 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C17 H10 N2 S7'
_chemical_formula_moiety         'C17 H10 N2 S7'
_chemical_formula_weight         466.70
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 -1/2+X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   6.5040(2)
_cell_length_b                   23.3098(8)
_cell_length_c                   11.7604(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 93.774(3)
_cell_angle_gamma                90.0000
_cell_volume                     1779.09(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14319
_cell_measurement_theta_min      1.73
_cell_measurement_theta_max      31.28
_cell_measurement_temperature    100
#------------------------------------------------------------------------------
_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.078
_exptl_crystal_size_mid          0.031
_exptl_crystal_size_min          0.016
_exptl_crystal_density_diffrn    1.742
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             952.00
_exptl_absorpt_coefficient_mu    0.891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.835
_exptl_absorpt_correction_T_max  0.986

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      100
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 28.626
_diffrn_reflns_number            28831
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_av_R_equivalents  0.0621
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         1.747
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             4074
_reflns_number_gt                3232
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0379
_refine_ls_wR_factor_ref         0.0757
_refine_ls_wR_factor_gt          0.0697
_refine_ls_number_restraints     26
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4074
_refine_ls_number_parameters     284
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0278P)²+1.5544P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.29
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.74591(9) 0.57295(3) 0.48347(5) 0.01802(13) Uani 1 1 d . . . . .
S2 S 0.56493(9) 0.64580(3) 0.26747(5) 0.01681(13) Uani 1 1 d . . . . .
S3 S 0.33292(9) 0.58083(3) 0.58532(5) 0.01869(14) Uani 1 1 d . . . . .
S4 S 0.15853(9) 0.65279(3) 0.36521(5) 0.01777(13) Uani 1 1 d . . . . .
S5A S 1.0829(2) 0.44198(5) 0.87340(10) 0.0230(4) Uani 0.643(4) 1 d . . P A 1
N2A N 0.7174(8) 0.4411(2) 0.9513(5) 0.0179(11) Uani 0.643(4) 1 d . . P A 1
C13A C 1.1984(7) 0.3772(2) 1.0692(5) 0.0298(12) Uani 0.643(4) 1 d D . P A 1
H13A H 1.336688 0.374184 1.048481 0.036 Uiso 0.643(4) 1 calc R U P A 1
C14A C 1.1384(9) 0.35152(19) 1.1677(4) 0.0229(10) Uani 0.643(4) 1 d D . P A 1
H14A H 1.237224 0.331546 1.215802 0.028 Uiso 0.643(4) 1 calc R U P A 1
C15A C 0.9339(9) 0.35456(19) 1.1972(4) 0.0233(11) Uani 0.643(4) 1 d D . P A 1
H15A H 0.895044 0.336247 1.264712 0.028 Uiso 0.643(4) 1 calc R U P A 1
C16A C 0.7882(10) 0.3839(3) 1.1295(5) 0.0264(15) Uani 0.643(4) 1 d D . P A 1
H16A H 0.649352 0.385994 1.149773 0.032 Uiso 0.643(4) 1 calc R U P A 1
S5B S 0.6408(4) 0.44190(14) 0.9691(2) 0.0190(7) Uani 0.357(4) 1 d . . P A 2
N2B N 1.0032(13) 0.4478(3) 0.8881(6) 0.0143(16) Uiso 0.357(4) 1 d . . P A 2
C13B C 1.2146(15) 0.3903(4) 1.0354(8) 0.019(2) Uiso 0.357(4) 1 d D . P A 2
H13B H 1.339749 0.395989 0.999653 0.023 Uiso 0.357(4) 1 calc R U P A 2
C14B C 1.2018(16) 0.3600(4) 1.1349(9) 0.024(2) Uiso 0.357(4) 1 d D . P A 2
H14B H 1.323537 0.343168 1.169206 0.029 Uiso 0.357(4) 1 calc R U P A 2
C15B C 1.0180(17) 0.3531(4) 1.1875(7) 0.015(2) Uiso 0.357(4) 1 d D . P A 2
H15B H 1.017156 0.331816 1.256305 0.018 Uiso 0.357(4) 1 calc R U P A 2
C16B C 0.8377(16) 0.3766(5) 1.1412(11) 0.016(3) Uiso 0.357(4) 1 d D . P A 2
H16B H 0.711892 0.371918 1.176846 0.020 Uiso 0.357(4) 1 calc R U P A 2
S6 S 0.46997(9) 0.73057(3) 0.08496(5) 0.01994(14) Uani 1 1 d . . . . .
S7 S -0.01211(9) 0.73944(3) 0.20209(6) 0.02344(15) Uani 1 1 d . . . . .
N1 N 0.7395(3) 0.49233(8) 0.77702(16) 0.0158(4) Uani 1 1 d . . . . .
C1 C 0.4873(3) 0.59726(10) 0.47121(19) 0.0159(5) Uani 1 1 d . . . . .
C2 C 0.4141(3) 0.62790(9) 0.38095(19) 0.0155(5) Uani 1 1 d . . . . .
C3 C 0.7224(3) 0.53953(9) 0.61465(19) 0.0147(5) Uani 1 1 d . . . . .
C4 C 0.3852(3) 0.69503(10) 0.20464(19) 0.0156(5) Uani 1 1 d . . . . .
C5 C 0.5267(3) 0.54268(9) 0.66274(19) 0.0153(5) Uani 1 1 d . . . . .
C6 C 0.2015(3) 0.69818(10) 0.24915(19) 0.0161(5) Uani 1 1 d . . . . .
C7 C 0.8510(3) 0.50848(10) 0.68515(19) 0.0165(5) Uani 1 1 d . . . . .
H7 H 0.990729 0.499385 0.674218 0.020 Uiso 1 1 calc R U . . .
C8 C 0.5394(3) 0.51325(10) 0.7626(2) 0.0174(5) Uani 1 1 d . . . . .
H8 H 0.432317 0.507986 0.812771 0.021 Uiso 1 1 calc R U . . .
C9A C 0.2508(7) 0.7717(2) 0.0320(4) 0.0247(11) Uani 0.732(9) 1 d . . P B 3
H9A1 H 0.257071 0.809837 0.069056 0.030 Uiso 0.732(9) 1 calc R U P B 3
H9A2 H 0.260269 0.777746 -0.050803 0.030 Uiso 0.732(9) 1 calc R U P B 3
C10A C 0.0447(5) 0.7449(2) 0.0510(3) 0.0203(11) Uani 0.732(9) 1 d . . P B 3
H10A H 0.040493 0.705973 0.017230 0.024 Uiso 0.732(9) 1 calc R U P B 3
H10B H -0.064749 0.767939 0.010194 0.024 Uiso 0.732(9) 1 calc R U P B 3
C9B C 0.2064(18) 0.7454(6) 0.0167(10) 0.020(3) Uani 0.268(9) 1 d . . P B 4
H9B1 H 0.220772 0.767988 -0.053565 0.024 Uiso 0.268(9) 1 calc R U P B 4
H9B2 H 0.140512 0.708447 -0.005724 0.024 Uiso 0.268(9) 1 calc R U P B 4
C10B C 0.0652(14) 0.7778(5) 0.0929(9) 0.021(3) Uani 0.268(9) 1 d . . P B 4
H10C H -0.057878 0.790856 0.045949 0.025 Uiso 0.268(9) 1 calc R U P B 4
H10D H 0.138372 0.812342 0.123241 0.025 Uiso 0.268(9) 1 calc R U P B 4
C11 C 0.8181(3) 0.46022(10) 0.86983(19) 0.0151(5) Uani 1 1 d . . . . .
C12 C 1.0437(4) 0.40965(11) 0.9964(2) 0.0254(6) Uani 1 1 d D . . . .
C17 C 0.8461(4) 0.40922(10) 1.0347(2) 0.0194(5) Uani 1 1 d D . . . .


#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXT Version 2018/2 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2019/3 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 C3 1.744(2) . ?
S1 C1 1.772(2) . ?
S2 C2 1.758(2) . ?
S2 C4 1.765(2) . ?
S3 C5 1.748(2) . ?
S3 C1 1.770(2) . ?
S4 C2 1.759(2) . ?
S4 C6 1.764(2) . ?
S5A C12 1.665(3) . ?
S5A C11 1.772(3) . ?
N2A C11 1.276(6) . ?
N2A C17 1.452(6) . ?
C13A C14A 1.383(7) . ?
C13A C12 1.485(6) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.398(6) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.378(7) . ?
C15A H15A 0.9500 . ?
C16A C17 1.338(6) . ?
C16A H16A 0.9500 . ?
S5B C17 1.680(4) . ?
S5B C11 1.748(3) . ?
N2B C11 1.243(9) . ?
N2B C12 1.562(7) . ?
C13B C12 1.258(9) . ?
C13B C14B 1.373(10) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.391(10) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.374(11) . ?
C15B H15B 0.9500 . ?
C16B C17 1.469(12) . ?
C16B H16B 0.9500 . ?
S6 C4 1.753(2) . ?
S6 C9A 1.795(4) . ?
S6 C9B 1.877(11) . ?
S7 C10B 1.669(9) . ?
S7 C6 1.749(2) . ?
S7 C10A 1.843(4) . ?
N1 C8 1.390(3) . ?
N1 C7 1.392(3) . ?
N1 C11 1.393(3) . ?
C1 C2 1.340(3) . ?
C3 C7 1.349(3) . ?
C3 C5 1.428(3) . ?
C4 C6 1.338(3) . ?
C5 C8 1.358(3) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9A C10A 1.509(7) . ?
C9A H9A1 0.9900 . ?
C9A H9A2 0.9900 . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C9B C10B 1.525(18) . ?
C9B H9B1 0.9900 . ?
C9B H9B2 0.9900 . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
C12 C17 1.390(3) . ?

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 C1 94.40(11) . . ?
C2 S2 C4 94.88(11) . . ?
C5 S3 C1 94.56(11) . . ?
C2 S4 C6 94.74(11) . . ?
C12 S5A C11 85.70(13) . . ?
C11 N2A C17 112.6(4) . . ?
C14A C13A C12 119.1(4) . . ?
C14A C13A H13A 120.5 . . ?
C12 C13A H13A 120.5 . . ?
C13A C14A C15A 120.8(4) . . ?
C13A C14A H14A 119.6 . . ?
C15A C14A H14A 119.6 . . ?
C16A C15A C14A 120.7(4) . . ?
C16A C15A H15A 119.6 . . ?
C14A C15A H15A 119.6 . . ?
C17 C16A C15A 118.7(5) . . ?
C17 C16A H16A 120.7 . . ?
C15A C16A H16A 120.7 . . ?
C17 S5B C11 82.98(17) . . ?
C11 N2B C12 112.5(6) . . ?
C12 C13B C14B 113.2(9) . . ?
C12 C13B H13B 123.4 . . ?
C14B C13B H13B 123.4 . . ?
C13B C14B C15B 122.7(10) . . ?
C13B C14B H14B 118.6 . . ?
C15B C14B H14B 118.6 . . ?
C16B C15B C14B 120.9(9) . . ?
C16B C15B H15B 119.5 . . ?
C14B C15B H15B 119.5 . . ?
C15B C16B C17 117.7(8) . . ?
C15B C16B H16B 121.1 . . ?
C17 C16B H16B 121.1 . . ?
C4 S6 C9A 104.27(16) . . ?
C4 S6 C9B 95.9(4) . . ?
C10B S7 C6 105.4(3) . . ?
C6 S7 C10A 97.91(14) . . ?
C8 N1 C7 109.98(19) . . ?
C8 N1 C11 125.24(19) . . ?
C7 N1 C11 124.78(19) . . ?
C2 C1 S3 121.75(18) . . ?
C2 C1 S1 121.36(18) . . ?
S3 C1 S1 116.87(13) . . ?
C1 C2 S2 122.76(18) . . ?
C1 C2 S4 122.88(18) . . ?
S2 C2 S4 114.36(13) . . ?
C7 C3 C5 108.5(2) . . ?
C7 C3 S1 134.13(18) . . ?
C5 C3 S1 117.37(17) . . ?
C6 C4 S6 128.63(18) . . ?
C6 C4 S2 117.12(17) . . ?
S6 C4 S2 114.14(12) . . ?
C8 C5 C3 108.2(2) . . ?
C8 C5 S3 135.07(18) . . ?
C3 C5 S3 116.78(17) . . ?
C4 C6 S7 128.15(18) . . ?
C4 C6 S4 117.45(17) . . ?
S7 C6 S4 114.31(13) . . ?
C3 C7 N1 106.8(2) . . ?
C3 C7 H7 126.6 . . ?
N1 C7 H7 126.6 . . ?
C5 C8 N1 106.6(2) . . ?
C5 C8 H8 126.7 . . ?
N1 C8 H8 126.7 . . ?
C10A C9A S6 114.9(3) . . ?
C10A C9A H9A1 108.5 . . ?
S6 C9A H9A1 108.5 . . ?
C10A C9A H9A2 108.5 . . ?
S6 C9A H9A2 108.5 . . ?
H9A1 C9A H9A2 107.5 . . ?
C9A C10A S7 114.1(3) . . ?
C9A C10A H10A 108.7 . . ?
S7 C10A H10A 108.7 . . ?
C9A C10A H10B 108.7 . . ?
S7 C10A H10B 108.7 . . ?
H10A C10A H10B 107.6 . . ?
C10B C9B S6 114.1(8) . . ?
C10B C9B H9B1 108.7 . . ?
S6 C9B H9B1 108.7 . . ?
C10B C9B H9B2 108.7 . . ?
S6 C9B H9B2 108.7 . . ?
H9B1 C9B H9B2 107.6 . . ?
C9B C10B S7 114.2(9) . . ?
C9B C10B H10C 108.7 . . ?
S7 C10B H10C 108.7 . . ?
C9B C10B H10D 108.7 . . ?
S7 C10B H10D 108.7 . . ?
H10C C10B H10D 107.6 . . ?
N2B C11 N1 124.2(4) . . ?
N2A C11 N1 126.6(3) . . ?
N2B C11 S5B 120.1(4) . . ?
N1 C11 S5B 115.50(18) . . ?
N2A C11 S5A 116.4(3) . . ?
N1 C11 S5A 116.98(16) . . ?
C13B C12 C17 133.8(5) . . ?
C17 C12 C13A 114.5(3) . . ?
C13B C12 N2B 126.9(5) . . ?
C17 C12 N2B 99.1(4) . . ?
C17 C12 S5A 118.9(2) . . ?
C13A C12 S5A 126.5(3) . . ?
C16A C17 C12 126.2(4) . . ?
C16A C17 N2A 127.4(4) . . ?
C12 C17 N2A 106.4(3) . . ?
C12 C17 C16B 111.5(4) . . ?
C12 C17 S5B 124.9(2) . . ?
C16B C17 S5B 123.6(4) . . ?

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
C12 C13A C14A C15A 1.7(6) . . . . ?
C13A C14A C15A C16A -0.8(7) . . . . ?
C14A C15A C16A C17 0.2(8) . . . . ?
C12 C13B C14B C15B -1.4(12) . . . . ?
C13B C14B C15B C16B 0.1(16) . . . . ?
C14B C15B C16B C17 0.0(16) . . . . ?
C5 S3 C1 C2 180.0(2) . . . . ?
C5 S3 C1 S1 -1.67(15) . . . . ?
C3 S1 C1 C2 179.6(2) . . . . ?
C3 S1 C1 S3 1.27(15) . . . . ?
S3 C1 C2 S2 179.00(12) . . . . ?
S1 C1 C2 S2 0.7(3) . . . . ?
S3 C1 C2 S4 -1.8(3) . . . . ?
S1 C1 C2 S4 179.91(12) . . . . ?
C4 S2 C2 C1 -169.1(2) . . . . ?
C4 S2 C2 S4 11.70(14) . . . . ?
C6 S4 C2 C1 169.0(2) . . . . ?
C6 S4 C2 S2 -11.76(14) . . . . ?
C1 S1 C3 C7 178.1(2) . . . . ?
C1 S1 C3 C5 -0.19(19) . . . . ?
C9A S6 C4 C6 -1.3(3) . . . . ?
C9B S6 C4 C6 -21.7(5) . . . . ?
C9A S6 C4 S2 174.6(2) . . . . ?
C9B S6 C4 S2 154.2(4) . . . . ?
C2 S2 C4 C6 -7.0(2) . . . . ?
C2 S2 C4 S6 176.57(13) . . . . ?
C7 C3 C5 C8 0.0(3) . . . . ?
S1 C3 C5 C8 178.71(17) . . . . ?
C7 C3 C5 S3 -179.67(16) . . . . ?
S1 C3 C5 S3 -1.0(2) . . . . ?
C1 S3 C5 C8 -178.0(3) . . . . ?
C1 S3 C5 C3 1.53(19) . . . . ?
S6 C4 C6 S7 -0.5(4) . . . . ?
S2 C4 C6 S7 -176.36(14) . . . . ?
S6 C4 C6 S4 175.66(14) . . . . ?
S2 C4 C6 S4 -0.2(3) . . . . ?
C10B S7 C6 C4 -3.3(5) . . . . ?
C10A S7 C6 C4 26.1(3) . . . . ?
C10B S7 C6 S4 -179.6(5) . . . . ?
C10A S7 C6 S4 -150.15(18) . . . . ?
C2 S4 C6 C4 7.2(2) . . . . ?
C2 S4 C6 S7 -176.05(13) . . . . ?
C5 C3 C7 N1 -0.3(3) . . . . ?
S1 C3 C7 N1 -178.70(18) . . . . ?
C8 N1 C7 C3 0.5(3) . . . . ?
C11 N1 C7 C3 -179.1(2) . . . . ?
C3 C5 C8 N1 0.3(3) . . . . ?
S3 C5 C8 N1 179.88(19) . . . . ?
C7 N1 C8 C5 -0.5(3) . . . . ?
C11 N1 C8 C5 179.1(2) . . . . ?
C4 S6 C9A C10A -31.8(5) . . . . ?
S6 C9A C10A S7 65.9(5) . . . . ?
C6 S7 C10A C9A -58.2(4) . . . . ?
C4 S6 C9B C10B 55.6(10) . . . . ?
S6 C9B C10B S7 -70.2(13) . . . . ?
C6 S7 C10B C9B 38.1(10) . . . . ?
C12 N2B C11 N1 -178.0(3) . . . . ?
C12 N2B C11 S5B 6.9(6) . . . . ?
C17 N2A C11 N1 -179.9(3) . . . . ?
C17 N2A C11 S5A 2.3(5) . . . . ?
C8 N1 C11 N2B -170.9(4) . . . . ?
C7 N1 C11 N2B 8.7(5) . . . . ?
C8 N1 C11 N2A 5.9(5) . . . . ?
C7 N1 C11 N2A -174.5(4) . . . . ?
C8 N1 C11 S5B 4.4(3) . . . . ?
C7 N1 C11 S5B -176.0(2) . . . . ?
C8 N1 C11 S5A -176.31(18) . . . . ?
C7 N1 C11 S5A 3.3(3) . . . . ?
C17 S5B C11 N2B -5.0(4) . . . . ?
C17 S5B C11 N1 179.4(2) . . . . ?
C12 S5A C11 N2A -2.6(3) . . . . ?
C12 S5A C11 N1 179.40(19) . . . . ?
C14B C13B C12 C17 3.4(10) . . . . ?
C14B C13B C12 N2B 177.4(6) . . . . ?
C14A C13A C12 C17 -1.9(5) . . . . ?
C14A C13A C12 S5A -178.2(3) . . . . ?
C11 N2B C12 C13B 179.6(6) . . . . ?
C11 N2B C12 C17 -4.8(5) . . . . ?
C11 S5A C12 C17 2.2(2) . . . . ?
C11 S5A C12 C13A 178.4(3) . . . . ?
C15A C16A C17 C12 -0.6(8) . . . . ?
C15A C16A C17 N2A 178.9(5) . . . . ?
C13A C12 C17 C16A 1.4(5) . . . . ?
S5A C12 C17 C16A 178.0(4) . . . . ?
C13A C12 C17 N2A -178.1(3) . . . . ?
S5A C12 C17 N2A -1.5(3) . . . . ?
C13B C12 C17 C16B -3.3(9) . . . . ?
N2B C12 C17 C16B -178.5(6) . . . . ?
C13B C12 C17 S5B 176.4(6) . . . . ?
N2B C12 C17 S5B 1.2(4) . . . . ?
C11 N2A C17 C16A 179.9(5) . . . . ?
C11 N2A C17 C12 -0.5(5) . . . . ?
C15B C16B C17 C12 1.2(13) . . . . ?
C15B C16B C17 S5B -178.5(7) . . . . ?
C11 S5B C17 C12 1.6(3) . . . . ?
C11 S5B C17 C16B -178.8(7) . . . . ?


#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


