# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_BzTTF-2TPA
_database_code_depnum_ccdc_archive 'CCDC 2223557'
loop_
_audit_author_name
_audit_author_address
'Aya Yoshimura'
;Ehime University
Japan
;
_audit_update_record             
;
2023-05-24 deposited with the CCDC.	2023-05-29 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C46 H32 N2 S4'
_chemical_formula_moiety         'C46 H32 N2 S4'
_chemical_formula_weight         741.01
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   7.3839(2)
_cell_length_b                   11.7705(3)
_cell_length_c                   22.5226(6)
_cell_angle_alpha                79.201(2)
_cell_angle_beta                 82.931(2)
_cell_angle_gamma                73.379(2)
_cell_volume                     1837.46(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    17604
_cell_measurement_theta_min      1.90
_cell_measurement_theta_max      31.25
_cell_measurement_temperature    100
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.349
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.073
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             772.00
_exptl_absorpt_coefficient_mu    0.296
_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  0.849
_exptl_absorpt_correction_T_max  0.979

#==============================================================================
# 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            33766
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_theta_max         31.217
_diffrn_reflns_theta_min         1.829
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.892
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.892
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.892
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             10650
_reflns_number_gt                7894
_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          0.0770
_refine_ls_R_factor_gt           0.0521
_refine_ls_wR_factor_ref         0.1217
_refine_ls_wR_factor_gt          0.1102
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         10650
_refine_ls_number_parameters     469
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0489P)²+0.6185P] 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         0.44
_refine_diff_density_min         -0.39
_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 1.20961(6) 0.84635(4) 0.50852(2) 0.01789(10) Uani 1 1 d . . . . .
S2 S 1.40336(7) 0.59326(4) 0.55526(2) 0.02427(12) Uani 1 1 d . . . . .
S3 S 0.83877(6) 0.81980(4) 0.60379(2) 0.01732(10) Uani 1 1 d . . . . .
S4 S 1.04494(7) 0.56820(4) 0.64614(2) 0.02213(11) Uani 1 1 d . . . . .
N1 N -0.0130(2) 0.96025(14) 0.75958(7) 0.0208(3) Uani 1 1 d . . . . .
N2 N 0.5473(2) 0.32237(14) 0.88118(7) 0.0208(3) Uani 1 1 d . . . . .
C1 C 1.5613(3) 0.87419(17) 0.45877(8) 0.0196(4) Uani 1 1 d . . . . .
H1 H 1.5008 0.9559 0.4445 0.024 Uiso 1 1 calc R U . . .
C2 C 1.7547(3) 0.82810(18) 0.44599(8) 0.0222(4) Uani 1 1 d . . . . .
H2 H 1.8264 0.8787 0.4228 0.027 Uiso 1 1 calc R U . . .
C3 C 1.8437(3) 0.70919(18) 0.46669(9) 0.0227(4) Uani 1 1 d . . . . .
H3 H 1.9756 0.6784 0.4570 0.027 Uiso 1 1 calc R U . . .
C4 C 1.7424(3) 0.63455(17) 0.50142(9) 0.0214(4) Uani 1 1 d . . . . .
H4 H 1.8044 0.5533 0.5163 0.026 Uiso 1 1 calc R U . . .
C5 C 1.5484(3) 0.68019(16) 0.51427(8) 0.0171(4) Uani 1 1 d . . . . .
C6 C 1.4574(2) 0.79995(16) 0.49257(8) 0.0149(3) Uani 1 1 d . . . . .
C7 C 1.2004(2) 0.71490(16) 0.55991(8) 0.0168(4) Uani 1 1 d . . . . .
C8 C 1.0486(3) 0.70402(16) 0.59798(8) 0.0169(4) Uani 1 1 d . . . . .
C9 C 0.7277(2) 0.73885(15) 0.66378(7) 0.0142(3) Uani 1 1 d . . . . .
C10 C 0.5383(2) 0.80311(15) 0.68817(8) 0.0138(3) Uani 1 1 d . . . . .
C11 C 0.3943(3) 0.86022(15) 0.64974(8) 0.0159(3) Uani 1 1 d . . . . .
H11 H 0.4210 0.8636 0.6072 0.019 Uiso 1 1 calc R U . . .
C12 C 0.2117(3) 0.91245(16) 0.67264(8) 0.0172(4) Uani 1 1 d . . . . .
H12 H 0.1139 0.9493 0.6459 0.021 Uiso 1 1 calc R U . . .
C13 C 0.1725(2) 0.91060(16) 0.73488(8) 0.0166(4) Uani 1 1 d . . . . .
C14 C 0.3189(3) 0.85722(16) 0.77356(8) 0.0174(4) Uani 1 1 d . . . . .
H14 H 0.2942 0.8579 0.8159 0.021 Uiso 1 1 calc R U . . .
C15 C 0.4984(3) 0.80379(15) 0.75063(8) 0.0160(3) Uani 1 1 d . . . . .
H15 H 0.5962 0.7670 0.7774 0.019 Uiso 1 1 calc R U . . .
C16 C -0.1334(3) 1.06142(16) 0.72457(8) 0.0181(4) Uani 1 1 d . . . . .
C17 C -0.0746(3) 1.16587(17) 0.70522(9) 0.0233(4) Uani 1 1 d . . . . .
H17 H 0.0439 1.1698 0.7158 0.028 Uiso 1 1 calc R U . . .
C18 C -0.1893(3) 1.26413(18) 0.67054(9) 0.0287(5) Uani 1 1 d . . . . .
H18 H -0.1492 1.3352 0.6576 0.034 Uiso 1 1 calc R U . . .
C19 C -0.3624(3) 1.25884(19) 0.65476(9) 0.0311(5) Uani 1 1 d . . . . .
H19 H -0.4404 1.3259 0.6308 0.037 Uiso 1 1 calc R U . . .
C20 C -0.4199(3) 1.1562(2) 0.67406(9) 0.0275(5) Uani 1 1 d . . . . .
H20 H -0.5389 1.1529 0.6636 0.033 Uiso 1 1 calc R U . . .
C21 C -0.3073(3) 1.05715(18) 0.70853(8) 0.0212(4) Uani 1 1 d . . . . .
H21 H -0.3486 0.9864 0.7212 0.025 Uiso 1 1 calc R U . . .
C22 C -0.0954(3) 0.88781(17) 0.80702(8) 0.0183(4) Uani 1 1 d . . . . .
C23 C -0.2301(3) 0.94304(18) 0.84911(9) 0.0241(4) Uani 1 1 d . . . . .
H23 H -0.2632 1.0278 0.8467 0.029 Uiso 1 1 calc R U . . .
C24 C -0.3159(3) 0.87464(19) 0.89445(9) 0.0259(4) Uani 1 1 d . . . . .
H24 H -0.4101 0.9135 0.9222 0.031 Uiso 1 1 calc R U . . .
C25 C -0.2667(3) 0.75051(19) 0.90000(9) 0.0243(4) Uani 1 1 d . . . . .
H25 H -0.3261 0.7042 0.9313 0.029 Uiso 1 1 calc R U . . .
C26 C -0.1293(3) 0.69507(18) 0.85902(9) 0.0233(4) Uani 1 1 d . . . . .
H26 H -0.0924 0.6100 0.8629 0.028 Uiso 1 1 calc R U . . .
C27 C -0.0446(3) 0.76283(17) 0.81225(8) 0.0200(4) Uani 1 1 d . . . . .
H27 H 0.0475 0.7240 0.7840 0.024 Uiso 1 1 calc R U . . .
C28 C 0.8207(2) 0.62443(16) 0.68306(8) 0.0164(4) Uani 1 1 d . . . . .
C29 C 0.7518(3) 0.53974(15) 0.73161(8) 0.0158(3) Uani 1 1 d . . . . .
C30 C 0.5630(3) 0.53541(16) 0.73754(8) 0.0179(4) Uani 1 1 d . . . . .
H30 H 0.4797 0.5819 0.7076 0.022 Uiso 1 1 calc R U . . .
C31 C 0.4958(3) 0.46432(16) 0.78632(8) 0.0188(4) Uani 1 1 d . . . . .
H31 H 0.3663 0.4642 0.7902 0.023 Uiso 1 1 calc R U . . .
C32 C 0.6171(3) 0.39259(16) 0.82995(8) 0.0178(4) Uani 1 1 d . . . . .
C33 C 0.8075(3) 0.39093(16) 0.82229(8) 0.0199(4) Uani 1 1 d . . . . .
H33 H 0.8929 0.3396 0.8505 0.024 Uiso 1 1 calc R U . . .
C34 C 0.8738(3) 0.46385(16) 0.77371(8) 0.0188(4) Uani 1 1 d . . . . .
H34 H 1.0042 0.4619 0.7691 0.023 Uiso 1 1 calc R U . . .
C35 C 0.4156(3) 0.25892(16) 0.87462(8) 0.0183(4) Uani 1 1 d . . . . .
C36 C 0.4201(3) 0.21262(16) 0.82195(8) 0.0205(4) Uani 1 1 d . . . . .
H36 H 0.5083 0.2267 0.7889 0.025 Uiso 1 1 calc R U . . .
C37 C 0.2969(3) 0.14605(17) 0.81739(9) 0.0238(4) Uani 1 1 d . . . . .
H37 H 0.3012 0.1149 0.7811 0.029 Uiso 1 1 calc R U . . .
C38 C 0.1683(3) 0.12432(17) 0.86476(10) 0.0257(4) Uani 1 1 d . . . . .
H38 H 0.0855 0.0774 0.8616 0.031 Uiso 1 1 calc R U . . .
C39 C 0.1611(3) 0.17181(18) 0.91715(9) 0.0255(4) Uani 1 1 d . . . . .
H39 H 0.0726 0.1572 0.9501 0.031 Uiso 1 1 calc R U . . .
C40 C 0.2809(3) 0.24000(17) 0.92202(8) 0.0216(4) Uani 1 1 d . . . . .
H40 H 0.2719 0.2742 0.9576 0.026 Uiso 1 1 calc R U . . .
C41 C 0.6308(3) 0.30127(17) 0.93711(8) 0.0199(4) Uani 1 1 d . . . . .
C42 C 0.6746(3) 0.18737(18) 0.97176(9) 0.0233(4) Uani 1 1 d . . . . .
H42 H 0.6491 0.1225 0.9579 0.028 Uiso 1 1 calc R U . . .
C43 C 0.7559(3) 0.1680(2) 1.02667(9) 0.0325(5) Uani 1 1 d . . . . .
H43 H 0.7832 0.0903 1.0505 0.039 Uiso 1 1 calc R U . . .
C44 C 0.7967(3) 0.2611(2) 1.04652(10) 0.0380(6) Uani 1 1 d . . . . .
H44 H 0.8541 0.2474 1.0837 0.046 Uiso 1 1 calc R U . . .
C45 C 0.7542(3) 0.3745(2) 1.01233(10) 0.0391(6) Uani 1 1 d . . . . .
H45 H 0.7828 0.4386 1.0260 0.047 Uiso 1 1 calc R U . . .
C46 C 0.6696(3) 0.39531(19) 0.95792(9) 0.0287(5) Uani 1 1 d . . . . .
H46 H 0.6384 0.4738 0.9350 0.034 Uiso 1 1 calc R U . . .


#==============================================================================
_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 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2017)'
_computing_molecular_graphics    'CrystalStructure 4.2'

#==============================================================================
# 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 C7 1.7629(18) . ?
S1 C6 1.7649(18) . ?
S2 C5 1.7537(18) . ?
S2 C7 1.7597(18) . ?
S3 C8 1.7563(19) . ?
S3 C9 1.7598(17) . ?
S4 C8 1.7609(18) . ?
S4 C28 1.7637(18) . ?
N1 C13 1.415(2) . ?
N1 C22 1.426(2) . ?
N1 C16 1.430(2) . ?
N2 C41 1.420(2) . ?
N2 C35 1.420(2) . ?
N2 C32 1.421(2) . ?
C1 C6 1.387(2) . ?
C1 C2 1.389(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.383(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.385(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.393(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.399(2) . ?
C7 C8 1.346(2) . ?
C9 C28 1.341(2) . ?
C9 C10 1.480(2) . ?
C10 C11 1.390(2) . ?
C10 C15 1.402(2) . ?
C11 C12 1.392(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.393(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.400(3) . ?
C14 C15 1.376(2) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C21 1.393(3) . ?
C16 C17 1.396(3) . ?
C17 C18 1.389(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.389(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.372(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.385(3) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.392(3) . ?
C22 C27 1.396(3) . ?
C23 C24 1.385(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.386(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.387(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.394(3) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.481(2) . ?
C29 C34 1.393(2) . ?
C29 C30 1.399(3) . ?
C30 C31 1.383(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.397(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.391(3) . ?
C33 C34 1.389(2) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.388(3) . ?
C35 C40 1.398(3) . ?
C36 C37 1.383(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.376(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.386(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.379(3) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C42 1.390(3) . ?
C41 C46 1.391(3) . ?
C42 C43 1.393(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.378(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.381(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.393(3) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?

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
C7 S1 C6 94.51(8) . . ?
C5 S2 C7 95.20(8) . . ?
C8 S3 C9 95.61(8) . . ?
C8 S4 C28 95.59(8) . . ?
C13 N1 C22 118.67(15) . . ?
C13 N1 C16 118.62(15) . . ?
C22 N1 C16 119.37(15) . . ?
C41 N2 C35 119.55(15) . . ?
C41 N2 C32 119.40(15) . . ?
C35 N2 C32 120.38(15) . . ?
C6 C1 C2 119.47(18) . . ?
C6 C1 H1 120.3 . . ?
C2 C1 H1 120.3 . . ?
C3 C2 C1 120.56(17) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C2 C3 C4 120.60(18) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C3 C4 C5 119.09(18) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C4 C5 C6 120.42(16) . . ?
C4 C5 S2 123.34(14) . . ?
C6 C5 S2 116.20(13) . . ?
C1 C6 C5 119.84(17) . . ?
C1 C6 S1 123.52(14) . . ?
C5 C6 S1 116.61(13) . . ?
C8 C7 S2 121.47(14) . . ?
C8 C7 S1 123.85(14) . . ?
S2 C7 S1 114.60(10) . . ?
C7 C8 S3 124.19(14) . . ?
C7 C8 S4 121.65(14) . . ?
S3 C8 S4 114.16(10) . . ?
C28 C9 C10 125.69(15) . . ?
C28 C9 S3 117.44(13) . . ?
C10 C9 S3 116.87(12) . . ?
C11 C10 C15 118.65(16) . . ?
C11 C10 C9 120.51(15) . . ?
C15 C10 C9 120.80(16) . . ?
C10 C11 C12 120.99(16) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C11 C12 C13 119.88(17) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C12 C13 C14 119.28(16) . . ?
C12 C13 N1 121.10(16) . . ?
C14 C13 N1 119.62(16) . . ?
C15 C14 C13 120.46(16) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C10 120.67(17) . . ?
C14 C15 H15 119.7 . . ?
C10 C15 H15 119.7 . . ?
C21 C16 C17 119.24(18) . . ?
C21 C16 N1 121.24(17) . . ?
C17 C16 N1 119.52(17) . . ?
C18 C17 C16 120.01(19) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C19 C18 C17 120.27(19) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C20 C19 C18 119.52(19) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C19 C20 C21 121.1(2) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C20 C21 C16 119.90(19) . . ?
C20 C21 H21 120.1 . . ?
C16 C21 H21 120.1 . . ?
C23 C22 C27 119.16(17) . . ?
C23 C22 N1 119.24(17) . . ?
C27 C22 N1 121.61(16) . . ?
C24 C23 C22 120.15(19) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C25 121.15(19) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 H24 119.4 . . ?
C24 C25 C26 118.80(18) . . ?
C24 C25 H25 120.6 . . ?
C26 C25 H25 120.6 . . ?
C25 C26 C27 120.76(18) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
C26 C27 C22 119.95(17) . . ?
C26 C27 H27 120.0 . . ?
C22 C27 H27 120.0 . . ?
C9 C28 C29 126.31(16) . . ?
C9 C28 S4 116.98(13) . . ?
C29 C28 S4 116.70(13) . . ?
C34 C29 C30 118.16(16) . . ?
C34 C29 C28 120.38(16) . . ?
C30 C29 C28 121.44(16) . . ?
C31 C30 C29 120.91(17) . . ?
C31 C30 H30 119.5 . . ?
C29 C30 H30 119.5 . . ?
C30 C31 C32 120.51(17) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
C33 C32 C31 118.80(16) . . ?
C33 C32 N2 120.54(17) . . ?
C31 C32 N2 120.67(16) . . ?
C34 C33 C32 120.44(17) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C33 C34 C29 120.98(17) . . ?
C33 C34 H34 119.5 . . ?
C29 C34 H34 119.5 . . ?
C36 C35 C40 118.82(17) . . ?
C36 C35 N2 121.03(17) . . ?
C40 C35 N2 120.14(16) . . ?
C37 C36 C35 120.33(18) . . ?
C37 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C38 C37 C36 120.82(18) . . ?
C38 C37 H37 119.6 . . ?
C36 C37 H37 119.6 . . ?
C37 C38 C39 119.15(18) . . ?
C37 C38 H38 120.4 . . ?
C39 C38 H38 120.4 . . ?
C40 C39 C38 120.71(18) . . ?
C40 C39 H39 119.6 . . ?
C38 C39 H39 119.6 . . ?
C39 C40 C35 120.12(18) . . ?
C39 C40 H40 119.9 . . ?
C35 C40 H40 119.9 . . ?
C42 C41 C46 119.17(18) . . ?
C42 C41 N2 120.87(17) . . ?
C46 C41 N2 119.96(18) . . ?
C41 C42 C43 120.3(2) . . ?
C41 C42 H42 119.9 . . ?
C43 C42 H42 119.9 . . ?
C44 C43 C42 120.2(2) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C43 C44 C45 119.9(2) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 H44 120.1 . . ?
C44 C45 C46 120.3(2) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C41 C46 C45 120.1(2) . . ?
C41 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?

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
C6 C1 C2 C3 0.0(3) . . . . ?
C1 C2 C3 C4 -1.2(3) . . . . ?
C2 C3 C4 C5 1.3(3) . . . . ?
C3 C4 C5 C6 -0.3(3) . . . . ?
C3 C4 C5 S2 177.51(15) . . . . ?
C7 S2 C5 C4 172.82(16) . . . . ?
C7 S2 C5 C6 -9.34(15) . . . . ?
C2 C1 C6 C5 1.0(3) . . . . ?
C2 C1 C6 S1 -176.84(14) . . . . ?
C4 C5 C6 C1 -0.9(3) . . . . ?
S2 C5 C6 C1 -178.82(14) . . . . ?
C4 C5 C6 S1 177.11(14) . . . . ?
S2 C5 C6 S1 -0.80(19) . . . . ?
C7 S1 C6 C1 -171.61(16) . . . . ?
C7 S1 C6 C5 10.46(15) . . . . ?
C5 S2 C7 C8 -166.69(16) . . . . ?
C5 S2 C7 S1 16.44(12) . . . . ?
C6 S1 C7 C8 166.54(17) . . . . ?
C6 S1 C7 S2 -16.67(11) . . . . ?
S2 C7 C8 S3 -178.22(10) . . . . ?
S1 C7 C8 S3 -1.6(2) . . . . ?
S2 C7 C8 S4 0.8(2) . . . . ?
S1 C7 C8 S4 177.43(10) . . . . ?
C9 S3 C8 C7 -176.34(17) . . . . ?
C9 S3 C8 S4 4.53(11) . . . . ?
C28 S4 C8 C7 176.42(16) . . . . ?
C28 S4 C8 S3 -4.43(12) . . . . ?
C8 S3 C9 C28 -2.93(16) . . . . ?
C8 S3 C9 C10 177.64(13) . . . . ?
C28 C9 C10 C11 -126.4(2) . . . . ?
S3 C9 C10 C11 53.0(2) . . . . ?
C28 C9 C10 C15 51.1(3) . . . . ?
S3 C9 C10 C15 -129.47(15) . . . . ?
C15 C10 C11 C12 -2.9(3) . . . . ?
C9 C10 C11 C12 174.71(15) . . . . ?
C10 C11 C12 C13 1.7(3) . . . . ?
C11 C12 C13 C14 0.8(3) . . . . ?
C11 C12 C13 N1 -178.34(16) . . . . ?
C22 N1 C13 C12 127.21(19) . . . . ?
C16 N1 C13 C12 -32.1(2) . . . . ?
C22 N1 C13 C14 -51.9(2) . . . . ?
C16 N1 C13 C14 148.82(17) . . . . ?
C12 C13 C14 C15 -2.0(3) . . . . ?
N1 C13 C14 C15 177.13(16) . . . . ?
C13 C14 C15 C10 0.8(3) . . . . ?
C11 C10 C15 C14 1.7(3) . . . . ?
C9 C10 C15 C14 -175.94(16) . . . . ?
C13 N1 C16 C21 121.45(19) . . . . ?
C22 N1 C16 C21 -37.7(3) . . . . ?
C13 N1 C16 C17 -57.5(2) . . . . ?
C22 N1 C16 C17 143.37(18) . . . . ?
C21 C16 C17 C18 0.2(3) . . . . ?
N1 C16 C17 C18 179.17(17) . . . . ?
C16 C17 C18 C19 -0.2(3) . . . . ?
C17 C18 C19 C20 0.5(3) . . . . ?
C18 C19 C20 C21 -0.7(3) . . . . ?
C19 C20 C21 C16 0.6(3) . . . . ?
C17 C16 C21 C20 -0.4(3) . . . . ?
N1 C16 C21 C20 -179.33(17) . . . . ?
C13 N1 C22 C23 151.82(18) . . . . ?
C16 N1 C22 C23 -49.1(2) . . . . ?
C13 N1 C22 C27 -28.3(3) . . . . ?
C16 N1 C22 C27 130.82(19) . . . . ?
C27 C22 C23 C24 -1.8(3) . . . . ?
N1 C22 C23 C24 178.11(18) . . . . ?
C22 C23 C24 C25 1.7(3) . . . . ?
C23 C24 C25 C26 -0.1(3) . . . . ?
C24 C25 C26 C27 -1.3(3) . . . . ?
C25 C26 C27 C22 1.2(3) . . . . ?
C23 C22 C27 C26 0.3(3) . . . . ?
N1 C22 C27 C26 -179.57(17) . . . . ?
C10 C9 C28 C29 0.9(3) . . . . ?
S3 C9 C28 C29 -178.44(14) . . . . ?
C10 C9 C28 S4 179.64(13) . . . . ?
S3 C9 C28 S4 0.3(2) . . . . ?
C8 S4 C28 C9 2.55(16) . . . . ?
C8 S4 C28 C29 -178.63(14) . . . . ?
C9 C28 C29 C34 -138.1(2) . . . . ?
S4 C28 C29 C34 43.2(2) . . . . ?
C9 C28 C29 C30 40.3(3) . . . . ?
S4 C28 C29 C30 -138.41(16) . . . . ?
C34 C29 C30 C31 4.7(3) . . . . ?
C28 C29 C30 C31 -173.80(17) . . . . ?
C29 C30 C31 C32 -1.8(3) . . . . ?
C30 C31 C32 C33 -2.2(3) . . . . ?
C30 C31 C32 N2 177.95(16) . . . . ?
C41 N2 C32 C33 32.3(3) . . . . ?
C35 N2 C32 C33 -138.27(18) . . . . ?
C41 N2 C32 C31 -147.85(18) . . . . ?
C35 N2 C32 C31 41.6(3) . . . . ?
C31 C32 C33 C34 3.1(3) . . . . ?
N2 C32 C33 C34 -176.98(16) . . . . ?
C32 C33 C34 C29 -0.2(3) . . . . ?
C30 C29 C34 C33 -3.7(3) . . . . ?
C28 C29 C34 C33 174.79(16) . . . . ?
C41 N2 C35 C36 -138.13(18) . . . . ?
C32 N2 C35 C36 32.4(3) . . . . ?
C41 N2 C35 C40 40.6(3) . . . . ?
C32 N2 C35 C40 -148.90(18) . . . . ?
C40 C35 C36 C37 -1.9(3) . . . . ?
N2 C35 C36 C37 176.85(17) . . . . ?
C35 C36 C37 C38 -0.1(3) . . . . ?
C36 C37 C38 C39 1.1(3) . . . . ?
C37 C38 C39 C40 0.0(3) . . . . ?
C38 C39 C40 C35 -2.0(3) . . . . ?
C36 C35 C40 C39 2.9(3) . . . . ?
N2 C35 C40 C39 -175.83(18) . . . . ?
C35 N2 C41 C42 35.3(3) . . . . ?
C32 N2 C41 C42 -135.34(19) . . . . ?
C35 N2 C41 C46 -144.62(19) . . . . ?
C32 N2 C41 C46 44.8(3) . . . . ?
C46 C41 C42 C43 0.2(3) . . . . ?
N2 C41 C42 C43 -179.74(18) . . . . ?
C41 C42 C43 C44 -1.2(3) . . . . ?
C42 C43 C44 C45 1.1(3) . . . . ?
C43 C44 C45 C46 0.2(4) . . . . ?
C42 C41 C46 C45 1.1(3) . . . . ?
N2 C41 C46 C45 -179.03(19) . . . . ?
C44 C45 C46 C41 -1.3(3) . . . . ?

#==============================================================================

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


####################################################################### 
# 
# 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_Bz-TTF_2NPh2Me
_database_code_depnum_ccdc_archive 'CCDC 2223558'
loop_
_audit_author_name
_audit_author_address
'Aya Yoshimura'
;Ehime University
Japan
;
_audit_update_record             
;
2022-12-01 deposited with the CCDC.	2023-05-29 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C36 H28 N2 S4'
_chemical_formula_moiety         'C36 H28 N2 S4'
_chemical_formula_weight         616.87
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   12.8261(4)
_cell_length_b                   17.1559(5)
_cell_length_c                   13.9852(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 105.543(3)
_cell_angle_gamma                90.0000
_cell_volume                     2964.81(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    24686
_cell_measurement_theta_min      1.90
_cell_measurement_theta_max      31.14
_cell_measurement_temperature    100
#------------------------------------------------------------------------------
_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.143
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.040
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1288.00
_exptl_absorpt_coefficient_mu    0.350
_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  0.901
_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            54952
_diffrn_reflns_av_R_equivalents  0.0764
_diffrn_reflns_theta_max         31.234
_diffrn_reflns_theta_min         1.648
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.930
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.930
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             8963
_reflns_number_gt                6579
_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          0.0825
_refine_ls_R_factor_gt           0.0528
_refine_ls_wR_factor_ref         0.1181
_refine_ls_wR_factor_gt          0.1054
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         8963
_refine_ls_number_parameters     379
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0422P)²+2.1662P] 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          0.000
_refine_diff_density_max         0.42
_refine_diff_density_min         -0.31
_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 0.13066(4) 0.44638(3) 0.62935(4) 0.02003(11) Uani 1 1 d . . . . .
S2 S 0.31411(4) 0.33440(3) 0.65837(4) 0.01985(11) Uani 1 1 d . . . . .
S3 S 0.19323(4) 0.51931(3) 0.43746(4) 0.01895(11) Uani 1 1 d . . . . .
S4 S 0.36689(4) 0.40221(3) 0.45889(3) 0.01867(11) Uani 1 1 d . . . . .
N1 N 0.06938(15) 0.70314(10) 0.00125(13) 0.0246(4) Uani 1 1 d . . . . .
N2 N 0.58740(13) 0.41341(10) 0.07353(12) 0.0188(3) Uani 1 1 d . . . . .
C1 C 0.10987(17) 0.40332(13) 0.81492(15) 0.0242(4) Uani 1 1 d . . . . .
H1 H 0.0499 0.4378 0.8049 0.029 Uiso 1 1 calc R U . . .
C2 C 0.14418(18) 0.36069(14) 0.90255(16) 0.0278(5) Uani 1 1 d . . . . .
H2 H 0.1079 0.3666 0.9531 0.033 Uiso 1 1 calc R U . . .
C3 C 0.23086(18) 0.30962(13) 0.91676(16) 0.0269(5) Uani 1 1 d . . . . .
H3 H 0.2527 0.2806 0.9767 0.032 Uiso 1 1 calc R U . . .
C4 C 0.28633(17) 0.30030(13) 0.84463(15) 0.0233(4) Uani 1 1 d . . . . .
H4 H 0.3461 0.2656 0.8550 0.028 Uiso 1 1 calc R U . . .
C5 C 0.25249(16) 0.34288(12) 0.75672(14) 0.0189(4) Uani 1 1 d . . . . .
C6 C 0.16519(16) 0.39448(11) 0.74210(14) 0.0179(4) Uani 1 1 d . . . . .
C7 C 0.23979(16) 0.41115(11) 0.58731(14) 0.0174(4) Uani 1 1 d . . . . .
C8 C 0.26344(16) 0.44021(11) 0.50628(14) 0.0171(4) Uani 1 1 d . . . . .
C9 C 0.25533(16) 0.51177(11) 0.33882(13) 0.0167(4) Uani 1 1 d . . . . .
C10 C 0.20887(16) 0.56203(11) 0.25150(14) 0.0175(4) Uani 1 1 d . . . . .
C11 C 0.18864(16) 0.64143(12) 0.26142(15) 0.0203(4) Uani 1 1 d . . . . .
H11 H 0.2058 0.6639 0.3258 0.024 Uiso 1 1 calc R U . . .
C12 C 0.14412(17) 0.68804(12) 0.17958(15) 0.0211(4) Uani 1 1 d . . . . .
H12 H 0.1320 0.7418 0.1888 0.025 Uiso 1 1 calc R U . . .
C13 C 0.11674(16) 0.65666(12) 0.08338(15) 0.0190(4) Uani 1 1 d . . . . .
C14 C 0.13282(16) 0.57610(12) 0.07335(14) 0.0199(4) Uani 1 1 d . . . . .
H14 H 0.1121 0.5528 0.0094 0.024 Uiso 1 1 calc R U . . .
C15 C 0.17850(16) 0.53055(12) 0.15571(14) 0.0191(4) Uani 1 1 d . . . . .
H15 H 0.1895 0.4766 0.1469 0.023 Uiso 1 1 calc R U . . .
C16 C 0.0420(2) 0.78403(13) 0.01533(18) 0.0355(6) Uani 1 1 d . . . . .
H16A H 0.0097 0.8081 -0.0494 0.043 Uiso 1 1 calc R U . . .
H16B H -0.0098 0.7859 0.0556 0.043 Uiso 1 1 calc R U . . .
H16C H 0.1077 0.8125 0.0493 0.043 Uiso 1 1 calc R U . . .
C17 C 0.04724(16) 0.67467(11) -0.09752(14) 0.0186(4) Uani 1 1 d . . . . .
C18 C -0.05714(17) 0.67805(13) -0.16052(16) 0.0259(5) Uani 1 1 d . . . . .
H18 H -0.1141 0.7006 -0.1382 0.031 Uiso 1 1 calc R U . . .
C19 C -0.07768(18) 0.64834(13) -0.25617(17) 0.0278(5) Uani 1 1 d . . . . .
H19 H -0.1487 0.6512 -0.2994 0.033 Uiso 1 1 calc R U . . .
C20 C 0.00449(19) 0.61461(12) -0.28915(16) 0.0264(5) Uani 1 1 d . . . . .
H20 H -0.0106 0.5924 -0.3536 0.032 Uiso 1 1 calc R U . . .
C21 C 0.10873(18) 0.61351(12) -0.22744(16) 0.0246(4) Uani 1 1 d . . . . .
H21 H 0.1656 0.5916 -0.2504 0.030 Uiso 1 1 calc R U . . .
C22 C 0.13070(16) 0.64415(12) -0.13242(15) 0.0207(4) Uani 1 1 d . . . . .
H22 H 0.2028 0.6443 -0.0911 0.025 Uiso 1 1 calc R U . . .
C23 C 0.33490(15) 0.45916(11) 0.34927(14) 0.0160(4) Uani 1 1 d . . . . .
C24 C 0.40317(15) 0.44418(11) 0.28022(13) 0.0160(4) Uani 1 1 d . . . . .
C25 C 0.49179(16) 0.49117(12) 0.28233(15) 0.0200(4) Uani 1 1 d . . . . .
H25 H 0.5096 0.5323 0.3294 0.024 Uiso 1 1 calc R U . . .
C26 C 0.55528(16) 0.47935(12) 0.21688(15) 0.0198(4) Uani 1 1 d . . . . .
H26 H 0.6158 0.5122 0.2204 0.024 Uiso 1 1 calc R U . . .
C27 C 0.53106(15) 0.41957(11) 0.14587(14) 0.0160(4) Uani 1 1 d . . . . .
C28 C 0.44338(15) 0.36997(12) 0.14628(14) 0.0186(4) Uani 1 1 d . . . . .
H28 H 0.4265 0.3277 0.1008 0.022 Uiso 1 1 calc R U . . .
C29 C 0.38166(16) 0.38241(12) 0.21242(14) 0.0184(4) Uani 1 1 d . . . . .
H29 H 0.3233 0.3481 0.2117 0.022 Uiso 1 1 calc R U . . .
C30 C 0.64935(16) 0.48148(12) 0.05601(15) 0.0208(4) Uani 1 1 d . . . . .
H30A H 0.6847 0.4693 0.0038 0.025 Uiso 1 1 calc R U . . .
H30B H 0.6003 0.5258 0.0353 0.025 Uiso 1 1 calc R U . . .
H30C H 0.7044 0.4947 0.1173 0.025 Uiso 1 1 calc R U . . .
C31 C 0.58761(15) 0.34431(12) 0.01724(14) 0.0178(4) Uani 1 1 d . . . . .
C32 C 0.57991(17) 0.34892(13) -0.08443(15) 0.0238(4) Uani 1 1 d . . . . .
H32 H 0.5704 0.3982 -0.1166 0.029 Uiso 1 1 calc R U . . .
C33 C 0.58613(18) 0.28208(15) -0.13843(17) 0.0306(5) Uani 1 1 d . . . . .
H33 H 0.5815 0.2861 -0.2072 0.037 Uiso 1 1 calc R U . . .
C34 C 0.59894(18) 0.20957(15) -0.09323(18) 0.0315(5) Uani 1 1 d . . . . .
H34 H 0.6030 0.1639 -0.1305 0.038 Uiso 1 1 calc R U . . .
C35 C 0.60577(17) 0.20444(13) 0.00749(18) 0.0264(5) Uani 1 1 d . . . . .
H35 H 0.6140 0.1549 0.0390 0.032 Uiso 1 1 calc R U . . .
C36 C 0.60074(16) 0.27093(12) 0.06232(16) 0.0215(4) Uani 1 1 d . . . . .
H36 H 0.6063 0.2666 0.1312 0.026 Uiso 1 1 calc R U . . .


#==============================================================================
_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 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2017)'
_computing_molecular_graphics    'CrystalStructure 4.2'

#==============================================================================
# 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 C6 1.761(2) . ?
S1 C7 1.764(2) . ?
S2 C5 1.766(2) . ?
S2 C7 1.767(2) . ?
S3 C8 1.765(2) . ?
S3 C9 1.7729(19) . ?
S4 C8 1.7596(19) . ?
S4 C23 1.7710(19) . ?
N1 C13 1.396(3) . ?
N1 C17 1.420(3) . ?
N1 C16 1.458(3) . ?
N2 C27 1.396(2) . ?
N2 C31 1.423(2) . ?
N2 C30 1.470(3) . ?
C1 C2 1.393(3) . ?
C1 C6 1.397(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.387(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.391(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.396(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.399(3) . ?
C7 C8 1.345(3) . ?
C9 C23 1.341(3) . ?
C9 C10 1.483(3) . ?
C10 C15 1.399(3) . ?
C10 C11 1.401(3) . ?
C11 C12 1.387(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.404(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.410(3) . ?
C14 C15 1.385(3) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C22 1.392(3) . ?
C17 C18 1.393(3) . ?
C18 C19 1.389(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.385(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.384(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.386(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.489(3) . ?
C24 C25 1.387(3) . ?
C24 C29 1.399(3) . ?
C25 C26 1.393(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.403(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.411(3) . ?
C28 C29 1.386(3) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C36 1.398(3) . ?
C31 C32 1.401(3) . ?
C32 C33 1.387(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.385(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.390(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.386(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?

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
C6 S1 C7 95.37(9) . . ?
C5 S2 C7 95.16(9) . . ?
C8 S3 C9 95.64(9) . . ?
C8 S4 C23 95.65(9) . . ?
C13 N1 C17 122.22(17) . . ?
C13 N1 C16 119.99(18) . . ?
C17 N1 C16 117.78(17) . . ?
C27 N2 C31 122.81(16) . . ?
C27 N2 C30 117.95(16) . . ?
C31 N2 C30 119.23(16) . . ?
C2 C1 C6 118.8(2) . . ?
C2 C1 H1 120.6 . . ?
C6 C1 H1 120.6 . . ?
C3 C2 C1 120.6(2) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C2 C3 C4 121.0(2) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C3 C4 C5 118.7(2) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
C4 C5 C6 120.53(19) . . ?
C4 C5 S2 122.98(16) . . ?
C6 C5 S2 116.49(15) . . ?
C1 C6 C5 120.34(18) . . ?
C1 C6 S1 122.89(16) . . ?
C5 C6 S1 116.76(15) . . ?
C8 C7 S1 122.15(15) . . ?
C8 C7 S2 122.73(15) . . ?
S1 C7 S2 115.12(11) . . ?
C7 C8 S4 122.89(15) . . ?
C7 C8 S3 123.18(15) . . ?
S4 C8 S3 113.93(11) . . ?
C23 C9 C10 127.39(17) . . ?
C23 C9 S3 116.87(14) . . ?
C10 C9 S3 115.66(14) . . ?
C15 C10 C11 117.30(18) . . ?
C15 C10 C9 120.75(18) . . ?
C11 C10 C9 121.88(17) . . ?
C12 C11 C10 121.67(18) . . ?
C12 C11 H11 119.2 . . ?
C10 C11 H11 119.2 . . ?
C11 C12 C13 120.77(19) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
N1 C13 C12 120.76(18) . . ?
N1 C13 C14 121.39(18) . . ?
C12 C13 C14 117.75(18) . . ?
C15 C14 C13 120.72(19) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C14 C15 C10 121.71(19) . . ?
C14 C15 H15 119.1 . . ?
C10 C15 H15 119.1 . . ?
N1 C16 H16A 109.5 . . ?
N1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C22 C17 C18 119.53(19) . . ?
C22 C17 N1 119.88(18) . . ?
C18 C17 N1 120.58(19) . . ?
C19 C18 C17 119.7(2) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C20 C19 C18 120.6(2) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C21 C20 C19 119.5(2) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C20 C21 C22 120.5(2) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C21 C22 C17 120.06(19) . . ?
C21 C22 H22 120.0 . . ?
C17 C22 H22 120.0 . . ?
C9 C23 C24 127.45(17) . . ?
C9 C23 S4 117.31(14) . . ?
C24 C23 S4 115.21(14) . . ?
C25 C24 C29 117.78(17) . . ?
C25 C24 C23 120.44(17) . . ?
C29 C24 C23 121.78(17) . . ?
C24 C25 C26 121.42(18) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 H25 119.3 . . ?
C25 C26 C27 120.91(18) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 H26 119.5 . . ?
N2 C27 C26 120.58(17) . . ?
N2 C27 C28 121.68(17) . . ?
C26 C27 C28 117.59(17) . . ?
C29 C28 C27 120.55(18) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C28 C29 C24 121.65(18) . . ?
C28 C29 H29 119.2 . . ?
C24 C29 H29 119.2 . . ?
N2 C30 H30A 109.5 . . ?
N2 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N2 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C36 C31 C32 118.41(19) . . ?
C36 C31 N2 121.23(18) . . ?
C32 C31 N2 120.28(18) . . ?
C33 C32 C31 120.5(2) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C34 C33 C32 120.7(2) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C33 C34 C35 119.1(2) . . ?
C33 C34 H34 120.4 . . ?
C35 C34 H34 120.4 . . ?
C36 C35 C34 120.6(2) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C35 C36 C31 120.6(2) . . ?
C35 C36 H36 119.7 . . ?
C31 C36 H36 119.7 . . ?

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
C6 C1 C2 C3 -0.8(3) . . . . ?
C1 C2 C3 C4 0.7(3) . . . . ?
C2 C3 C4 C5 -0.6(3) . . . . ?
C3 C4 C5 C6 0.7(3) . . . . ?
C3 C4 C5 S2 -178.41(16) . . . . ?
C7 S2 C5 C4 -173.52(18) . . . . ?
C7 S2 C5 C6 7.37(17) . . . . ?
C2 C1 C6 C5 0.9(3) . . . . ?
C2 C1 C6 S1 -178.95(16) . . . . ?
C4 C5 C6 C1 -0.8(3) . . . . ?
S2 C5 C6 C1 178.33(16) . . . . ?
C4 C5 C6 S1 179.02(15) . . . . ?
S2 C5 C6 S1 -1.9(2) . . . . ?
C7 S1 C6 C1 175.08(18) . . . . ?
C7 S1 C6 C5 -4.73(17) . . . . ?
C6 S1 C7 C8 -171.04(18) . . . . ?
C6 S1 C7 S2 9.74(13) . . . . ?
C5 S2 C7 C8 170.28(18) . . . . ?
C5 S2 C7 S1 -10.51(13) . . . . ?
S1 C7 C8 S4 -176.20(11) . . . . ?
S2 C7 C8 S4 3.0(3) . . . . ?
S1 C7 C8 S3 3.4(3) . . . . ?
S2 C7 C8 S3 -177.47(11) . . . . ?
C23 S4 C8 C7 172.36(18) . . . . ?
C23 S4 C8 S3 -7.25(12) . . . . ?
C9 S3 C8 C7 -171.87(18) . . . . ?
C9 S3 C8 S4 7.74(12) . . . . ?
C8 S3 C9 C23 -5.43(17) . . . . ?
C8 S3 C9 C10 171.55(15) . . . . ?
C23 C9 C10 C15 48.0(3) . . . . ?
S3 C9 C10 C15 -128.65(17) . . . . ?
C23 C9 C10 C11 -135.2(2) . . . . ?
S3 C9 C10 C11 48.2(2) . . . . ?
C15 C10 C11 C12 -2.4(3) . . . . ?
C9 C10 C11 C12 -179.32(19) . . . . ?
C10 C11 C12 C13 0.6(3) . . . . ?
C17 N1 C13 C12 175.73(19) . . . . ?
C16 N1 C13 C12 -3.6(3) . . . . ?
C17 N1 C13 C14 -8.0(3) . . . . ?
C16 N1 C13 C14 172.6(2) . . . . ?
C11 C12 C13 N1 178.35(19) . . . . ?
C11 C12 C13 C14 2.0(3) . . . . ?
N1 C13 C14 C15 -179.07(19) . . . . ?
C12 C13 C14 C15 -2.7(3) . . . . ?
C13 C14 C15 C10 0.9(3) . . . . ?
C11 C10 C15 C14 1.6(3) . . . . ?
C9 C10 C15 C14 178.59(19) . . . . ?
C13 N1 C17 C22 -57.2(3) . . . . ?
C16 N1 C17 C22 122.2(2) . . . . ?
C13 N1 C17 C18 123.8(2) . . . . ?
C16 N1 C17 C18 -56.8(3) . . . . ?
C22 C17 C18 C19 2.4(3) . . . . ?
N1 C17 C18 C19 -178.58(19) . . . . ?
C17 C18 C19 C20 0.7(3) . . . . ?
C18 C19 C20 C21 -2.7(3) . . . . ?
C19 C20 C21 C22 1.6(3) . . . . ?
C20 C21 C22 C17 1.5(3) . . . . ?
C18 C17 C22 C21 -3.5(3) . . . . ?
N1 C17 C22 C21 177.46(19) . . . . ?
C10 C9 C23 C24 6.7(3) . . . . ?
S3 C9 C23 C24 -176.73(16) . . . . ?
C10 C9 C23 S4 -175.39(16) . . . . ?
S3 C9 C23 S4 1.2(2) . . . . ?
C8 S4 C23 C9 3.73(17) . . . . ?
C8 S4 C23 C24 -178.10(15) . . . . ?
C9 C23 C24 C25 81.5(3) . . . . ?
S4 C23 C24 C25 -96.5(2) . . . . ?
C9 C23 C24 C29 -99.3(3) . . . . ?
S4 C23 C24 C29 82.7(2) . . . . ?
C29 C24 C25 C26 2.3(3) . . . . ?
C23 C24 C25 C26 -178.49(18) . . . . ?
C24 C25 C26 C27 0.5(3) . . . . ?
C31 N2 C27 C26 162.88(18) . . . . ?
C30 N2 C27 C26 -16.7(3) . . . . ?
C31 N2 C27 C28 -21.7(3) . . . . ?
C30 N2 C27 C28 158.75(18) . . . . ?
C25 C26 C27 N2 172.86(18) . . . . ?
C25 C26 C27 C28 -2.8(3) . . . . ?
N2 C27 C28 C29 -173.22(18) . . . . ?
C26 C27 C28 C29 2.4(3) . . . . ?
C27 C28 C29 C24 0.4(3) . . . . ?
C25 C24 C29 C28 -2.7(3) . . . . ?
C23 C24 C29 C28 178.08(18) . . . . ?
C27 N2 C31 C36 -44.1(3) . . . . ?
C30 N2 C31 C36 135.53(19) . . . . ?
C27 N2 C31 C32 139.1(2) . . . . ?
C30 N2 C31 C32 -41.3(3) . . . . ?
C36 C31 C32 C33 -0.5(3) . . . . ?
N2 C31 C32 C33 176.40(19) . . . . ?
C31 C32 C33 C34 0.7(3) . . . . ?
C32 C33 C34 C35 -0.1(3) . . . . ?
C33 C34 C35 C36 -0.5(3) . . . . ?
C34 C35 C36 C31 0.7(3) . . . . ?
C32 C31 C36 C35 -0.1(3) . . . . ?
N2 C31 C36 C35 -177.02(18) . . . . ?

#==============================================================================

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


