# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_ishi-i1704a
_database_code_depnum_ccdc_archive 'CCDC 2012532'
loop_
_audit_author_name
_audit_author_address
'Tsutomu Ishi-i'
;National Institute of Technology, Kurume College
Japan
;
_audit_update_record             
;
2020-06-27 deposited with the CCDC.	2020-08-17 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C41 H25 N5 S3'
_chemical_formula_moiety         'C41 H25 N5 S3'
_chemical_formula_weight         683.86
_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                   6.8794(9)
_cell_length_b                   18.315(2)
_cell_length_c                   26.670(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 92.965(3)
_cell_angle_gamma                90.0000
_cell_volume                     3355.8(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11355
_cell_measurement_theta_min      1.89
_cell_measurement_theta_max      30.77
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1416.00
_exptl_absorpt_coefficient_mu    0.260
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.865
_exptl_absorpt_correction_T_max  0.997

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

_diffrn_ambient_temperature      123
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.222
_diffrn_reflns_number            32224
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_theta_max         27.503
_diffrn_reflns_theta_min         3.024
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_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       -23
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       34
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             7674
_reflns_number_gt                6338
_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          0.1001
_refine_ls_R_factor_gt           0.0826
_refine_ls_wR_factor_ref         0.1762
_refine_ls_wR_factor_gt          0.1676
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         7674
_refine_ls_number_parameters     442
_refine_ls_goodness_of_fit_ref   1.198
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0542P)²+3.2130P] 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         0.42
_refine_diff_density_min         -0.44
_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 0.23752(12) 0.96122(4) 0.01376(3) 0.0370(2) Uani 1 1 d . . . . .
S2 S -0.51338(12) 0.88647(4) 0.12222(3) 0.0350(2) Uani 1 1 d . . . . .
S3 S 0.97091(12) 0.90722(4) -0.10495(4) 0.0396(2) Uani 1 1 d . . . . .
N1 N 0.3905(4) 0.90764(14) -0.01123(10) 0.0322(6) Uani 1 1 d . . . . .
N2 N 0.0836(4) 0.90361(14) 0.03401(10) 0.0315(6) Uani 1 1 d . . . . .
N3 N 0.1532(5) 0.70777(17) 0.01812(14) 0.0550(9) Uani 1 1 d . . . . .
N4 N -0.5876(4) 0.72700(13) 0.15685(10) 0.0310(6) Uani 1 1 d . . . . .
N5 N 1.0713(4) 0.75090(14) -0.14246(10) 0.0325(6) Uani 1 1 d . . . . .
C1 C 0.3249(4) 0.83889(16) -0.00446(11) 0.0273(6) Uani 1 1 d . . . . .
C2 C 0.1487(4) 0.83658(16) 0.02211(11) 0.0281(6) Uani 1 1 d . . . . .
C3 C 0.0614(4) 0.76776(16) 0.03382(12) 0.0288(7) Uani 1 1 d . . . . .
C4 C 0.3194(4) 0.71132(17) -0.00879(14) 0.0388(8) Uani 1 1 d . . . . .
H4 H 0.3714 0.6665 -0.0200 0.047 Uiso 1 1 calc R U . . .
C5 C 0.4131(4) 0.77249(17) -0.02039(12) 0.0309(7) Uani 1 1 d . . . . .
C6 C -0.1146(4) 0.75880(16) 0.06257(11) 0.0261(6) Uani 1 1 d . . . . .
C7 C -0.2345(4) 0.81659(17) 0.07518(11) 0.0287(6) Uani 1 1 d . . . . .
H7 H -0.2084 0.8641 0.0629 0.034 Uiso 1 1 calc R U . . .
C8 C -0.3907(4) 0.80665(16) 0.10521(11) 0.0264(6) Uani 1 1 d . . . . .
C9 C -0.7189(4) 0.85151(17) 0.15053(11) 0.0290(7) Uani 1 1 d . . . . .
C10 C -0.8647(4) 0.90172(17) 0.16058(12) 0.0318(7) Uani 1 1 d . . . . .
H10 H -0.8537 0.9507 0.1494 0.038 Uiso 1 1 calc R U . . .
C11 C -1.0250(4) 0.88125(18) 0.18659(12) 0.0332(7) Uani 1 1 d . . . . .
H11 H -1.1222 0.9159 0.1939 0.040 Uiso 1 1 calc R U . . .
C12 C -1.0410(4) 0.80924(18) 0.20169(12) 0.0328(7) Uani 1 1 d . . . . .
H12 H -1.1504 0.7944 0.2195 0.039 Uiso 1 1 calc R U . . .
C13 C -0.8998(4) 0.75868(18) 0.19118(12) 0.0317(7) Uani 1 1 d . . . . .
H13 H -0.9149 0.7094 0.2014 0.038 Uiso 1 1 calc R U . . .
C14 C -0.7343(4) 0.77868(17) 0.16560(11) 0.0280(6) Uani 1 1 d . . . . .
C15 C -0.4368(4) 0.73755(16) 0.12384(11) 0.0279(6) Uani 1 1 d . . . . .
C16 C -0.3214(4) 0.67943(17) 0.10974(12) 0.0337(7) Uani 1 1 d . . . . .
H16 H -0.3514 0.6315 0.1206 0.040 Uiso 1 1 calc R U . . .
C17 C -0.1641(4) 0.68963(17) 0.08029(12) 0.0321(7) Uani 1 1 d . . . . .
H17 H -0.0876 0.6487 0.0718 0.039 Uiso 1 1 calc R U . . .
C18 C -0.6110(4) 0.65492(16) 0.17729(12) 0.0291(7) Uani 1 1 d . . . . .
C19 C -0.7190(5) 0.60298(18) 0.15056(13) 0.0385(8) Uani 1 1 d . . . . .
H19 H -0.7761 0.6141 0.1183 0.046 Uiso 1 1 calc R U . . .
C20 C -0.7428(5) 0.53430(19) 0.17147(15) 0.0427(8) Uani 1 1 d . . . . .
H20 H -0.8173 0.4984 0.1534 0.051 Uiso 1 1 calc R U . . .
C21 C -0.6594(5) 0.51791(19) 0.21818(14) 0.0425(9) Uani 1 1 d . . . . .
H21 H -0.6755 0.4706 0.2319 0.051 Uiso 1 1 calc R U . . .
C22 C -0.5532(5) 0.56947(19) 0.24491(13) 0.0405(8) Uani 1 1 d . . . . .
H22 H -0.4982 0.5582 0.2774 0.049 Uiso 1 1 calc R U . . .
C23 C -0.5261(5) 0.63883(18) 0.22417(12) 0.0347(7) Uani 1 1 d . . . . .
H23 H -0.4501 0.6745 0.2421 0.042 Uiso 1 1 calc R U . . .
C24 C 0.5902(4) 0.76769(16) -0.04915(11) 0.0284(6) Uani 1 1 d . . . . .
C25 C 0.7000(4) 0.82911(16) -0.06094(12) 0.0298(7) Uani 1 1 d . . . . .
H25 H 0.6641 0.8755 -0.0484 0.036 Uiso 1 1 calc R U . . .
C26 C 0.8591(4) 0.82425(16) -0.09029(11) 0.0272(6) Uani 1 1 d . . . . .
C27 C 1.1811(4) 0.87804(17) -0.13373(11) 0.0291(7) Uani 1 1 d . . . . .
C28 C 1.3177(5) 0.93207(18) -0.14266(13) 0.0361(8) Uani 1 1 d . . . . .
H28 H 1.2990 0.9801 -0.1303 0.043 Uiso 1 1 calc R U . . .
C29 C 1.4806(5) 0.9168(2) -0.16940(13) 0.0402(8) Uani 1 1 d . . . . .
H29 H 1.5712 0.9541 -0.1763 0.048 Uiso 1 1 calc R U . . .
C30 C 1.5087(5) 0.8461(2) -0.18578(13) 0.0395(8) Uani 1 1 d . . . . .
H30 H 1.6200 0.8349 -0.2040 0.047 Uiso 1 1 calc R U . . .
C31 C 1.3770(4) 0.79155(19) -0.17604(12) 0.0355(7) Uani 1 1 d . . . . .
H31 H 1.4004 0.7431 -0.1869 0.043 Uiso 1 1 calc R U . . .
C32 C 1.2095(4) 0.80686(17) -0.15027(11) 0.0301(7) Uani 1 1 d . . . . .
C33 C 0.9178(4) 0.75681(17) -0.10980(12) 0.0294(7) Uani 1 1 d . . . . .
C34 C 0.8130(4) 0.69528(17) -0.09657(13) 0.0343(7) Uani 1 1 d . . . . .
H34 H 0.8516 0.6486 -0.1080 0.041 Uiso 1 1 calc R U . . .
C35 C 0.6545(4) 0.70072(17) -0.06718(12) 0.0309(7) Uani 1 1 d . . . . .
H35 H 0.5867 0.6575 -0.0589 0.037 Uiso 1 1 calc R U . . .
C36 C 1.1043(4) 0.68074(17) -0.16499(12) 0.0312(7) Uani 1 1 d . . . . .
C37 C 1.0154(5) 0.66523(18) -0.21130(13) 0.0367(8) Uani 1 1 d . . . . .
H37 H 0.9319 0.7000 -0.2278 0.044 Uiso 1 1 calc R U . . .
C38 C 1.0498(5) 0.5979(2) -0.23351(14) 0.0437(9) Uani 1 1 d . . . . .
H38 H 0.9906 0.5869 -0.2656 0.052 Uiso 1 1 calc R U . . .
C39 C 1.1689(5) 0.5473(2) -0.20932(15) 0.0465(9) Uani 1 1 d . . . . .
H39 H 1.1918 0.5015 -0.2247 0.056 Uiso 1 1 calc R U . . .
C40 C 1.2545(5) 0.5630(2) -0.16308(16) 0.0490(10) Uani 1 1 d . . . . .
H40 H 1.3360 0.5279 -0.1463 0.059 Uiso 1 1 calc R U . . .
C41 C 1.2232(5) 0.6300(2) -0.14049(14) 0.0418(8) Uani 1 1 d . . . . .
H41 H 1.2830 0.6409 -0.1085 0.050 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.2 (Rigaku, 2016)'
_computing_molecular_graphics    'CrystalStructure 4.2.2'

#==============================================================================
# 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 N2 1.608(3) . ?
S1 N1 1.609(3) . ?
S2 C9 1.758(3) . ?
S2 C8 1.759(3) . ?
S3 C27 1.755(3) . ?
S3 C26 1.756(3) . ?
N1 C1 1.353(4) . ?
N2 C2 1.350(4) . ?
N3 C3 1.345(4) . ?
N3 C4 1.383(4) . ?
N4 C15 1.408(4) . ?
N4 C14 1.412(4) . ?
N4 C18 1.440(4) . ?
N5 C33 1.407(4) . ?
N5 C32 1.421(4) . ?
N5 C36 1.441(4) . ?
C1 C5 1.433(4) . ?
C1 C2 1.436(4) . ?
C2 C3 1.437(4) . ?
C3 C6 1.475(4) . ?
C4 C5 1.337(4) . ?
C4 H4 0.9500 . ?
C5 C24 1.475(4) . ?
C6 C7 1.394(4) . ?
C6 C17 1.400(4) . ?
C7 C8 1.385(4) . ?
C7 H7 0.9500 . ?
C8 C15 1.402(4) . ?
C9 C10 1.397(4) . ?
C9 C14 1.399(4) . ?
C10 C11 1.385(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.385(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.381(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.406(4) . ?
C13 H13 0.9500 . ?
C15 C16 1.392(4) . ?
C16 C17 1.382(4) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.382(4) . ?
C18 C23 1.384(4) . ?
C19 C20 1.389(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.378(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.371(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.402(5) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C35 1.398(4) . ?
C24 C25 1.400(4) . ?
C25 C26 1.381(4) . ?
C25 H25 0.9500 . ?
C26 C33 1.408(4) . ?
C27 C32 1.393(4) . ?
C27 C28 1.393(4) . ?
C28 C29 1.388(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.383(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.382(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.400(4) . ?
C31 H31 0.9500 . ?
C33 C34 1.393(4) . ?
C34 C35 1.379(4) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C37 1.379(5) . ?
C36 C41 1.379(5) . ?
C37 C38 1.393(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.376(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.369(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.389(5) . ?
C40 H40 0.9500 . ?
C41 H41 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
N2 S1 N1 101.25(13) . . ?
C9 S2 C8 102.44(14) . . ?
C27 S3 C26 102.36(14) . . ?
C1 N1 S1 106.4(2) . . ?
C2 N2 S1 106.6(2) . . ?
C3 N3 C4 122.5(3) . . ?
C15 N4 C14 124.6(2) . . ?
C15 N4 C18 117.6(2) . . ?
C14 N4 C18 117.2(2) . . ?
C33 N5 C32 124.4(3) . . ?
C33 N5 C36 117.8(2) . . ?
C32 N5 C36 117.5(2) . . ?
N1 C1 C5 126.9(3) . . ?
N1 C1 C2 112.9(3) . . ?
C5 C1 C2 120.2(3) . . ?
N2 C2 C1 112.8(3) . . ?
N2 C2 C3 126.8(3) . . ?
C1 C2 C3 120.4(3) . . ?
N3 C3 C2 116.1(3) . . ?
N3 C3 C6 118.8(3) . . ?
C2 C3 C6 125.0(3) . . ?
C5 C4 N3 125.5(3) . . ?
C5 C4 H4 117.2 . . ?
N3 C4 H4 117.2 . . ?
C4 C5 C1 115.2(3) . . ?
C4 C5 C24 119.4(3) . . ?
C1 C5 C24 125.3(3) . . ?
C7 C6 C17 116.6(3) . . ?
C7 C6 C3 123.6(3) . . ?
C17 C6 C3 119.8(3) . . ?
C8 C7 C6 121.8(3) . . ?
C8 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
C7 C8 C15 121.4(3) . . ?
C7 C8 S2 115.9(2) . . ?
C15 C8 S2 122.6(2) . . ?
C10 C9 C14 120.5(3) . . ?
C10 C9 S2 116.4(2) . . ?
C14 C9 S2 123.1(2) . . ?
C11 C10 C9 121.1(3) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C10 C11 C12 118.7(3) . . ?
C10 C11 H11 120.6 . . ?
C12 C11 H11 120.6 . . ?
C13 C12 C11 120.8(3) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C14 121.3(3) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C9 C14 C13 117.6(3) . . ?
C9 C14 N4 121.8(3) . . ?
C13 C14 N4 120.6(3) . . ?
C16 C15 C8 116.8(3) . . ?
C16 C15 N4 120.9(3) . . ?
C8 C15 N4 122.2(3) . . ?
C17 C16 C15 121.7(3) . . ?
C17 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
C16 C17 C6 121.7(3) . . ?
C16 C17 H17 119.2 . . ?
C6 C17 H17 119.2 . . ?
C19 C18 C23 120.7(3) . . ?
C19 C18 N4 120.2(3) . . ?
C23 C18 N4 119.1(3) . . ?
C18 C19 C20 119.2(3) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 H19 120.4 . . ?
C21 C20 C19 120.5(3) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C22 C21 C20 120.4(3) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C23 119.8(3) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C18 C23 C22 119.4(3) . . ?
C18 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C35 C24 C25 116.3(3) . . ?
C35 C24 C5 121.0(3) . . ?
C25 C24 C5 122.6(3) . . ?
C26 C25 C24 121.9(3) . . ?
C26 C25 H25 119.1 . . ?
C24 C25 H25 119.1 . . ?
C25 C26 C33 121.1(3) . . ?
C25 C26 S3 116.1(2) . . ?
C33 C26 S3 122.7(2) . . ?
C32 C27 C28 120.3(3) . . ?
C32 C27 S3 123.7(2) . . ?
C28 C27 S3 115.9(2) . . ?
C29 C28 C27 120.9(3) . . ?
C29 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C30 C29 C28 118.8(3) . . ?
C30 C29 H29 120.6 . . ?
C28 C29 H29 120.6 . . ?
C31 C30 C29 120.9(3) . . ?
C31 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C30 C31 C32 120.8(3) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 H31 119.6 . . ?
C27 C32 C31 118.3(3) . . ?
C27 C32 N5 121.5(3) . . ?
C31 C32 N5 120.1(3) . . ?
C34 C33 N5 120.6(3) . . ?
C34 C33 C26 117.0(3) . . ?
N5 C33 C26 122.4(3) . . ?
C35 C34 C33 121.4(3) . . ?
C35 C34 H34 119.3 . . ?
C33 C34 H34 119.3 . . ?
C34 C35 C24 122.2(3) . . ?
C34 C35 H35 118.9 . . ?
C24 C35 H35 118.9 . . ?
C37 C36 C41 120.7(3) . . ?
C37 C36 N5 119.0(3) . . ?
C41 C36 N5 120.3(3) . . ?
C36 C37 C38 119.1(3) . . ?
C36 C37 H37 120.5 . . ?
C38 C37 H37 120.5 . . ?
C39 C38 C37 120.5(4) . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C40 C39 C38 119.9(3) . . ?
C40 C39 H39 120.1 . . ?
C38 C39 H39 120.1 . . ?
C39 C40 C41 120.5(4) . . ?
C39 C40 H40 119.8 . . ?
C41 C40 H40 119.8 . . ?
C36 C41 C40 119.4(3) . . ?
C36 C41 H41 120.3 . . ?
C40 C41 H41 120.3 . . ?

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
N2 S1 N1 C1 -0.1(2) . . . . ?
N1 S1 N2 C2 0.7(2) . . . . ?
S1 N1 C1 C5 -180.0(3) . . . . ?
S1 N1 C1 C2 -0.5(3) . . . . ?
S1 N2 C2 C1 -1.0(3) . . . . ?
S1 N2 C2 C3 178.2(3) . . . . ?
N1 C1 C2 N2 1.1(4) . . . . ?
C5 C1 C2 N2 -179.4(3) . . . . ?
N1 C1 C2 C3 -178.3(3) . . . . ?
C5 C1 C2 C3 1.2(4) . . . . ?
C4 N3 C3 C2 -1.5(5) . . . . ?
C4 N3 C3 C6 -179.7(3) . . . . ?
N2 C2 C3 N3 -179.8(3) . . . . ?
C1 C2 C3 N3 -0.6(5) . . . . ?
N2 C2 C3 C6 -1.8(5) . . . . ?
C1 C2 C3 C6 177.5(3) . . . . ?
C3 N3 C4 C5 3.2(6) . . . . ?
N3 C4 C5 C1 -2.4(6) . . . . ?
N3 C4 C5 C24 179.6(3) . . . . ?
N1 C1 C5 C4 179.6(3) . . . . ?
C2 C1 C5 C4 0.2(5) . . . . ?
N1 C1 C5 C24 -2.5(5) . . . . ?
C2 C1 C5 C24 178.1(3) . . . . ?
N3 C3 C6 C7 -171.7(3) . . . . ?
C2 C3 C6 C7 10.3(5) . . . . ?
N3 C3 C6 C17 10.8(5) . . . . ?
C2 C3 C6 C17 -167.2(3) . . . . ?
C17 C6 C7 C8 2.2(4) . . . . ?
C3 C6 C7 C8 -175.4(3) . . . . ?
C6 C7 C8 C15 -0.8(5) . . . . ?
C6 C7 C8 S2 174.4(2) . . . . ?
C9 S2 C8 C7 171.0(2) . . . . ?
C9 S2 C8 C15 -13.9(3) . . . . ?
C8 S2 C9 C10 -169.3(2) . . . . ?
C8 S2 C9 C14 14.8(3) . . . . ?
C14 C9 C10 C11 1.5(5) . . . . ?
S2 C9 C10 C11 -174.5(2) . . . . ?
C9 C10 C11 C12 -1.4(5) . . . . ?
C10 C11 C12 C13 0.2(5) . . . . ?
C11 C12 C13 C14 1.0(5) . . . . ?
C10 C9 C14 C13 -0.4(4) . . . . ?
S2 C9 C14 C13 175.4(2) . . . . ?
C10 C9 C14 N4 -178.7(3) . . . . ?
S2 C9 C14 N4 -3.0(4) . . . . ?
C12 C13 C14 C9 -0.9(5) . . . . ?
C12 C13 C14 N4 177.5(3) . . . . ?
C15 N4 C14 C9 -14.3(5) . . . . ?
C18 N4 C14 C9 175.4(3) . . . . ?
C15 N4 C14 C13 167.3(3) . . . . ?
C18 N4 C14 C13 -3.0(4) . . . . ?
C7 C8 C15 C16 -1.5(5) . . . . ?
S2 C8 C15 C16 -176.4(2) . . . . ?
C7 C8 C15 N4 176.1(3) . . . . ?
S2 C8 C15 N4 1.2(4) . . . . ?
C14 N4 C15 C16 -167.2(3) . . . . ?
C18 N4 C15 C16 3.1(4) . . . . ?
C14 N4 C15 C8 15.3(5) . . . . ?
C18 N4 C15 C8 -174.4(3) . . . . ?
C8 C15 C16 C17 2.3(5) . . . . ?
N4 C15 C16 C17 -175.3(3) . . . . ?
C15 C16 C17 C6 -0.9(5) . . . . ?
C7 C6 C17 C16 -1.4(5) . . . . ?
C3 C6 C17 C16 176.3(3) . . . . ?
C15 N4 C18 C19 -84.9(4) . . . . ?
C14 N4 C18 C19 86.1(4) . . . . ?
C15 N4 C18 C23 95.8(3) . . . . ?
C14 N4 C18 C23 -93.2(3) . . . . ?
C23 C18 C19 C20 0.5(5) . . . . ?
N4 C18 C19 C20 -178.7(3) . . . . ?
C18 C19 C20 C21 -0.3(5) . . . . ?
C19 C20 C21 C22 0.7(5) . . . . ?
C20 C21 C22 C23 -1.3(5) . . . . ?
C19 C18 C23 C22 -1.1(5) . . . . ?
N4 C18 C23 C22 178.1(3) . . . . ?
C21 C22 C23 C18 1.5(5) . . . . ?
C4 C5 C24 C35 4.1(5) . . . . ?
C1 C5 C24 C35 -173.7(3) . . . . ?
C4 C5 C24 C25 -177.4(3) . . . . ?
C1 C5 C24 C25 4.8(5) . . . . ?
C35 C24 C25 C26 2.3(5) . . . . ?
C5 C24 C25 C26 -176.3(3) . . . . ?
C24 C25 C26 C33 0.1(5) . . . . ?
C24 C25 C26 S3 175.9(2) . . . . ?
C27 S3 C26 C25 171.8(2) . . . . ?
C27 S3 C26 C33 -12.5(3) . . . . ?
C26 S3 C27 C32 14.1(3) . . . . ?
C26 S3 C27 C28 -170.2(2) . . . . ?
C32 C27 C28 C29 2.0(5) . . . . ?
S3 C27 C28 C29 -173.9(3) . . . . ?
C27 C28 C29 C30 -2.0(5) . . . . ?
C28 C29 C30 C31 0.3(5) . . . . ?
C29 C30 C31 C32 1.4(5) . . . . ?
C28 C27 C32 C31 -0.3(5) . . . . ?
S3 C27 C32 C31 175.3(2) . . . . ?
C28 C27 C32 N5 -178.9(3) . . . . ?
S3 C27 C32 N5 -3.3(4) . . . . ?
C30 C31 C32 C27 -1.4(5) . . . . ?
C30 C31 C32 N5 177.2(3) . . . . ?
C33 N5 C32 C27 -13.2(5) . . . . ?
C36 N5 C32 C27 174.3(3) . . . . ?
C33 N5 C32 C31 168.1(3) . . . . ?
C36 N5 C32 C31 -4.3(4) . . . . ?
C32 N5 C33 C34 -167.1(3) . . . . ?
C36 N5 C33 C34 5.4(5) . . . . ?
C32 N5 C33 C26 14.9(5) . . . . ?
C36 N5 C33 C26 -172.7(3) . . . . ?
C25 C26 C33 C34 -2.4(5) . . . . ?
S3 C26 C33 C34 -177.9(2) . . . . ?
C25 C26 C33 N5 175.7(3) . . . . ?
S3 C26 C33 N5 0.2(4) . . . . ?
N5 C33 C34 C35 -175.8(3) . . . . ?
C26 C33 C34 C35 2.3(5) . . . . ?
C33 C34 C35 C24 0.0(5) . . . . ?
C25 C24 C35 C34 -2.3(5) . . . . ?
C5 C24 C35 C34 176.2(3) . . . . ?
C33 N5 C36 C37 92.4(4) . . . . ?
C32 N5 C36 C37 -94.6(4) . . . . ?
C33 N5 C36 C41 -87.7(4) . . . . ?
C32 N5 C36 C41 85.3(4) . . . . ?
C41 C36 C37 C38 -1.1(5) . . . . ?
N5 C36 C37 C38 178.9(3) . . . . ?
C36 C37 C38 C39 0.8(5) . . . . ?
C37 C38 C39 C40 0.0(5) . . . . ?
C38 C39 C40 C41 -0.5(6) . . . . ?
C37 C36 C41 C40 0.6(5) . . . . ?
N5 C36 C41 C40 -179.4(3) . . . . ?
C39 C40 C41 C36 0.2(6) . . . . ?

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

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






# SQUEEZE RESULTS (Version = 120716)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.030 0.500 0.000 167 63 ' '
2 -0.034 0.000 0.500 167 63 ' '
# Missing Reflections Below sin(th)/lambda = 0.25
loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
0 2 0 2.224
-2 1 1 6.052
0 1 1 1.349
0 2 1 2.352
0 0 2 1.529
0 1 2 1.891
0 2 2 2.699
0 1 3 2.550
1 1 3 4.001
-3 1 5 9.604
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
TITL shelxl    P 21/n       R = 0.16
CELL    6.8794   18.3150   26.6700     90.00     92.96     90.00
SPGR P21/n
# Solvent Accessible Volume =       325
# Electrons Found in S.A.V. =       126
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 0.558 0.990 0.449 !       8.36 eA-3
C102 0.067 0.997 0.456 !       5.24 eA-3
C103 0.243 1.000 0.507 !       3.10 eA-3
C104 0.372 0.994 0.447 !       2.97 eA-3
C105 0.629 0.504 0.049 !       1.77 eA-3
C106 0.967 0.469 0.011 !       1.39 eA-3
C107 0.410 0.964 0.485 !       1.25 eA-3
C108 0.532 0.534 0.005 !       1.12 eA-3
C109 0.570 0.937 0.469 !       0.80 eA-3
C110 0.440 0.561 0.020 !       0.57 eA-3
Q111 0.433 0.155 0.489 !       0.55 eA-3
C112 0.060 0.418 0.021 !       0.53 eA-3
Q113 0.281 0.034 0.353 !       0.52 eA-3
;





#==============================================================================
#     End of 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_ishi-i1611e
_database_code_depnum_ccdc_archive 'CCDC 2012533'
loop_
_audit_author_name
_audit_author_address
'Tsutomu Ishi-i'
;National Institute of Technology, Kurume College
Japan
;
_audit_update_record             
;
2020-06-27 deposited with the CCDC.	2020-08-17 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C42 H26 N4 S3'
_chemical_formula_moiety         'C42 H26 N4 S3'
_chemical_formula_weight         682.87
_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                   13.843(5)
_cell_length_b                   8.651(3)
_cell_length_c                   13.883(5)
_cell_angle_alpha                90.0000
_cell_angle_beta                 105.849(10)
_cell_angle_gamma                90.0000
_cell_volume                     1599.4(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5633
_cell_measurement_theta_min      2.81
_cell_measurement_theta_max      30.51
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             708.00
_exptl_absorpt_coefficient_mu    0.272
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.885
_exptl_absorpt_correction_T_max  0.997

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

_diffrn_ambient_temperature      123
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.222
_diffrn_reflns_number            14856
_diffrn_reflns_av_R_equivalents  0.0658
_diffrn_reflns_theta_max         27.448
_diffrn_reflns_theta_min         3.051
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             3638
_reflns_number_gt                2717
_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          0.1705
_refine_ls_R_factor_gt           0.1382
_refine_ls_wR_factor_ref         0.3054
_refine_ls_wR_factor_gt          0.2844
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         3638
_refine_ls_number_parameters     208
_refine_ls_goodness_of_fit_ref   1.237
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0913P)²+3.6619P] 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         0.85
_refine_diff_density_min         -0.54
_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 0.5217(2) 0.8179(3) -0.1281(2) 0.0488(7) Uani 0.5 1 d . . P A -1
S2 S 0.67433(15) 1.08814(18) 0.28164(12) 0.0658(6) Uani 1 1 d . . . B -1
N1 N 0.5710(6) 0.7844(10) -0.0127(7) 0.044(2) Uani 0.5 1 d . . P A -1
N2 N 0.4630(6) 0.6573(10) -0.1639(6) 0.043(2) Uani 0.5 1 d . . P A -1
N3 N 0.8047(3) 0.8770(6) 0.4428(4) 0.0532(13) Uani 1 1 d . . . C -1
C1 C 0.5367 0.6362 0.0040 0.030 Uani 0.5 1 d . . P A -1
C2 C 0.4772 0.5650 -0.0815 0.036 Uani 0.5 1 d . . P A -1
C3 C 0.4408 0.4165 -0.0758 0.036 Uani 0.5 1 d . . P A -1
C4 C 0.4638 0.3392 0.0154 0.044 Uani 0.5 1 d . . P A -1
H4 H 0.4389 0.2378 0.0194 0.053 Uiso 0.5 1 calc R U P A -1
C5 C 0.5233 0.4105 0.1009 0.043 Uani 0.5 1 d . . P A -1
H5 H 0.5390 0.3577 0.1633 0.052 Uiso 0.5 1 calc R U P A -1
C6 C 0.5597 0.5589 0.0952 0.035 Uani 0.5 1 d . . P A -1
C7 C 0.6251(4) 0.6509(7) 0.1817(4) 0.0509(14) Uani 1 1 d . . . . .
C8 C 0.6197(5) 0.8121(7) 0.1948(4) 0.0524(15) Uani 1 1 d . . . . .
H8 H 0.5742 0.8716 0.1450 0.063 Uiso 1 1 calc R U . . .
C9 C 0.6797(5) 0.8859(7) 0.2794(5) 0.0527(15) Uani 1 1 d . . . . .
C10 C 0.7450(4) 0.8016(7) 0.3564(4) 0.0500(14) Uani 1 1 d . . . . .
C11 C 0.7503(4) 0.6417(7) 0.3437(5) 0.0571(16) Uani 1 1 d . . . . .
H11 H 0.7938 0.5816 0.3948 0.068 Uiso 1 1 calc R U . . .
C12 C 0.6929(5) 0.5691(7) 0.2578(5) 0.0578(16) Uani 1 1 d . . . . .
H12 H 0.6999 0.4608 0.2506 0.069 Uiso 1 1 calc R U . . .
C13 C 0.7122(4) 1.1226(6) 0.4109(4) 0.0478(14) Uani 1 1 d . . . . .
C14 C 0.7757(4) 1.0213(6) 0.4766(4) 0.0473(14) Uani 1 1 d . . . . .
C15 C 0.8152(4) 1.0693(7) 0.5760(4) 0.0495(14) Uani 1 1 d . . . . .
H15 H 0.8600 1.0034 0.6221 0.059 Uiso 1 1 calc R U . . .
C16 C 0.7901(5) 1.2102(7) 0.6077(5) 0.0570(16) Uani 1 1 d . . . . .
H16 H 0.8193 1.2421 0.6748 0.068 Uiso 1 1 calc R U . . .
C17 C 0.7219(5) 1.3073(7) 0.5422(4) 0.0513(15) Uani 1 1 d . . . . .
H17 H 0.7032 1.4034 0.5649 0.062 Uiso 1 1 calc R U . . .
C18 C 0.6823(5) 1.2617(7) 0.4446(4) 0.0510(14) Uani 1 1 d . . . . .
H18 H 0.6343 1.3251 0.3999 0.061 Uiso 1 1 calc R U . . .
C19 C 0.8752(4) 0.7821(7) 0.5149(5) 0.0527(15) Uani 1 1 d . . . . .
C20 C 0.8470(5) 0.7013(7) 0.5897(5) 0.0603(17) Uani 1 1 d . . . . .
H20 H 0.7802 0.7094 0.5951 0.072 Uiso 1 1 calc R U . . .
C21 C 0.9155(5) 0.6101(8) 0.6557(5) 0.0688(19) Uani 1 1 d . . . . .
H21 H 0.8966 0.5541 0.7066 0.083 Uiso 1 1 calc R U . . .
C22 C 1.0133(5) 0.6010(9) 0.6468(6) 0.074(2) Uani 1 1 d . . . . .
H22 H 1.0602 0.5348 0.6906 0.089 Uiso 1 1 calc R U . . .
C23 C 1.0438(4) 0.6856(8) 0.5760(5) 0.0615(17) Uani 1 1 d . . . . .
H23 H 1.1117 0.6826 0.5736 0.074 Uiso 1 1 calc R U . . .
C24 C 0.9735(5) 0.7756(8) 0.5081(5) 0.0640(18) Uani 1 1 d . . . . .
H24 H 0.9925 0.8321 0.4575 0.077 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.2 (Rigaku, 2016)'
_computing_molecular_graphics    'CrystalStructure 4.2.2'

#==============================================================================
# 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 N1 1.587(9) . ?
S1 N2 1.618(9) . ?
S2 C9 1.752(6) . ?
S2 C13 1.752(6) . ?
N1 C1 1.409(9) . ?
N2 C2 1.365(9) . ?
N3 C10 1.417(7) . ?
N3 C14 1.430(7) . ?
N3 C19 1.447(8) . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 C3 1.3900 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C4 H4 0.9500 . ?
C5 C6 1.3900 . ?
C5 H5 0.9500 . ?
C6 C7 1.517(5) . ?
C7 C12 1.399(8) . ?
C7 C8 1.411(8) . ?
C8 C9 1.394(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.401(9) . ?
C10 C11 1.399(8) . ?
C11 C12 1.389(8) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.390(8) . ?
C13 C18 1.394(8) . ?
C14 C15 1.402(7) . ?
C15 C16 1.372(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.398(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.373(8) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.391(8) . ?
C19 C20 1.393(9) . ?
C20 C21 1.374(9) . ?
C20 H20 0.9500 . ?
C21 C22 1.395(10) . ?
C21 H21 0.9500 . ?
C22 C23 1.381(10) . ?
C22 H22 0.9500 . ?
C23 C24 1.393(9) . ?
C23 H23 0.9500 . ?
C24 H24 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
N1 S1 N2 101.2(4) . . ?
C9 S2 C13 100.7(3) . . ?
C1 N1 S1 105.1(5) . . ?
C2 N2 S1 107.4(5) . . ?
C10 N3 C14 121.9(5) . . ?
C10 N3 C19 116.9(5) . . ?
C14 N3 C19 117.7(5) . . ?
C2 C1 C6 120.0 . . ?
C2 C1 N1 114.2(4) . . ?
C6 C1 N1 125.7(4) . . ?
N2 C2 C1 111.9(4) . . ?
N2 C2 C3 128.1(4) . . ?
C1 C2 C3 120.0 . . ?
C2 C3 C4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 C7 125.9(2) . . ?
C1 C6 C7 114.1(2) . . ?
C12 C7 C8 116.8(5) . . ?
C12 C7 C6 117.7(5) . . ?
C8 C7 C6 125.4(5) . . ?
C9 C8 C7 121.4(6) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C8 C9 C10 121.0(5) . . ?
C8 C9 S2 117.0(5) . . ?
C10 C9 S2 121.9(4) . . ?
C11 C10 C9 117.6(5) . . ?
C11 C10 N3 121.6(6) . . ?
C9 C10 N3 120.8(5) . . ?
C12 C11 C10 121.2(6) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C11 C12 C7 121.9(6) . . ?
C11 C12 H12 119.1 . . ?
C7 C12 H12 119.1 . . ?
C14 C13 C18 121.1(5) . . ?
C14 C13 S2 121.6(4) . . ?
C18 C13 S2 117.2(5) . . ?
C13 C14 C15 117.8(5) . . ?
C13 C14 N3 121.3(5) . . ?
C15 C14 N3 120.8(6) . . ?
C16 C15 C14 120.9(6) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C15 C16 C17 120.7(5) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C18 C17 C16 119.0(6) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
C17 C18 C13 120.3(6) . . ?
C17 C18 H18 119.9 . . ?
C13 C18 H18 119.9 . . ?
C24 C19 C20 120.6(6) . . ?
C24 C19 N3 117.6(6) . . ?
C20 C19 N3 121.8(6) . . ?
C21 C20 C19 120.2(6) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C20 C21 C22 118.9(7) . . ?
C20 C21 H21 120.5 . . ?
C22 C21 H21 120.5 . . ?
C23 C22 C21 121.7(7) . . ?
C23 C22 H22 119.2 . . ?
C21 C22 H22 119.2 . . ?
C22 C23 C24 119.0(6) . . ?
C22 C23 H23 120.5 . . ?
C24 C23 H23 120.5 . . ?
C19 C24 C23 119.5(7) . . ?
C19 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?

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
N2 S1 N1 C1 -2.7(6) . . . . ?
N1 S1 N2 C2 1.9(7) . . . . ?
S1 N1 C1 C2 2.7(6) . . . . ?
S1 N1 C1 C6 -179.2(2) . . . . ?
S1 N2 C2 C1 -0.5(6) . . . . ?
S1 N2 C2 C3 179.85(19) . . . . ?
C6 C1 C2 N2 -179.7(4) . . . . ?
N1 C1 C2 N2 -1.5(5) . . . . ?
C6 C1 C2 C3 0.0 . . . . ?
N1 C1 C2 C3 178.2(4) . . . . ?
N2 C2 C3 C4 179.6(5) . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C4 C5 C6 C1 0.0 . . . . ?
C4 C5 C6 C7 -180.0(3) . . . . ?
C2 C1 C6 C5 0.0 . . . . ?
N1 C1 C6 C5 -178.0(4) . . . . ?
C2 C1 C6 C7 180.0(2) . . . . ?
N1 C1 C6 C7 2.0(5) . . . . ?
C5 C6 C7 C12 32.5(6) . . . . ?
C1 C6 C7 C12 -147.5(4) . . . . ?
C5 C6 C7 C8 -143.9(5) . . . . ?
C1 C6 C7 C8 36.2(6) . . . . ?
C12 C7 C8 C9 0.4(9) . . . . ?
C6 C7 C8 C9 176.8(5) . . . . ?
C7 C8 C9 C10 -2.4(9) . . . . ?
C7 C8 C9 S2 174.4(5) . . . . ?
C13 S2 C9 C8 155.9(5) . . . . ?
C13 S2 C9 C10 -27.4(6) . . . . ?
C8 C9 C10 C11 2.1(9) . . . . ?
S2 C9 C10 C11 -174.5(5) . . . . ?
C8 C9 C10 N3 -179.1(5) . . . . ?
S2 C9 C10 N3 4.3(8) . . . . ?
C14 N3 C10 C11 -155.3(6) . . . . ?
C19 N3 C10 C11 3.1(8) . . . . ?
C14 N3 C10 C9 25.9(8) . . . . ?
C19 N3 C10 C9 -175.6(5) . . . . ?
C9 C10 C11 C12 0.1(9) . . . . ?
N3 C10 C11 C12 -178.7(6) . . . . ?
C10 C11 C12 C7 -2.1(10) . . . . ?
C8 C7 C12 C11 1.8(9) . . . . ?
C6 C7 C12 C11 -174.9(5) . . . . ?
C9 S2 C13 C14 28.3(5) . . . . ?
C9 S2 C13 C18 -156.4(5) . . . . ?
C18 C13 C14 C15 -5.2(8) . . . . ?
S2 C13 C14 C15 169.9(4) . . . . ?
C18 C13 C14 N3 178.5(5) . . . . ?
S2 C13 C14 N3 -6.3(7) . . . . ?
C10 N3 C14 C13 -24.9(8) . . . . ?
C19 N3 C14 C13 176.8(5) . . . . ?
C10 N3 C14 C15 158.9(5) . . . . ?
C19 N3 C14 C15 0.7(8) . . . . ?
C13 C14 C15 C16 1.5(8) . . . . ?
N3 C14 C15 C16 177.7(5) . . . . ?
C14 C15 C16 C17 2.0(9) . . . . ?
C15 C16 C17 C18 -1.8(9) . . . . ?
C16 C17 C18 C13 -1.9(9) . . . . ?
C14 C13 C18 C17 5.5(9) . . . . ?
S2 C13 C18 C17 -169.8(4) . . . . ?
C10 N3 C19 C24 95.1(6) . . . . ?
C14 N3 C19 C24 -105.5(6) . . . . ?
C10 N3 C19 C20 -85.9(7) . . . . ?
C14 N3 C19 C20 73.5(7) . . . . ?
C24 C19 C20 C21 -2.2(9) . . . . ?
N3 C19 C20 C21 178.8(5) . . . . ?
C19 C20 C21 C22 0.5(10) . . . . ?
C20 C21 C22 C23 2.5(10) . . . . ?
C21 C22 C23 C24 -3.7(10) . . . . ?
C20 C19 C24 C23 0.9(9) . . . . ?
N3 C19 C24 C23 180.0(5) . . . . ?
C22 C23 C24 C19 2.0(10) . . . . ?

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

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





#==============================================================================
#     End of CIF
#==============================================================================
