# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_BP3T-OMe_2
_database_code_depnum_ccdc_archive 'CCDC 1991924'
loop_
_audit_author_name
_audit_author_address
'Takumi Matsuo'
;NAIST
Japan
;
_audit_update_record             
;
2020-03-22 deposited with the CCDC.	2020-06-12 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C38 H28 O2 S3'
_chemical_formula_moiety         'C38 H28 O2 S3'
_chemical_formula_weight         612.82
_chemical_melting_point          ?
_chemical_absolute_configuration .

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'C m c 21'
_space_group_name_Hall           'C 2c -2'
_space_group_IT_number           36
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,+Y,+Z
3 -X,-Y,1/2+Z
4 +X,-Y,1/2+Z
5 1/2+X,1/2+Y,+Z
6 1/2-X,1/2+Y,+Z
7 1/2-X,1/2-Y,1/2+Z
8 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   65.1891(18)
_cell_length_b                   7.4274(2)
_cell_length_c                   5.7999(2)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     2808.23(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15412
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      25.39
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1280.00
_exptl_absorpt_coefficient_mu    0.301
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.377
_exptl_absorpt_correction_T_max  0.994

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

_diffrn_ambient_temperature      123
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            18495
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_av_R_equivalents  0.0685
_diffrn_reflns_theta_max         25.347
_diffrn_reflns_theta_min         2.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_limit_h_min       -78
_diffrn_reflns_limit_h_max       78
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       6
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             2590
_reflns_number_gt                2300
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.797
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

#==============================================================================
# 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          0.0472
_refine_ls_R_factor_gt           0.0429
_refine_ls_wR_factor_ref         0.1077
_refine_ls_wR_factor_gt          0.1058
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         2590
_refine_ls_number_parameters     197
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0515P)²+2.2401P] 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         0.36
_refine_diff_density_min         -0.20
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 887 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(5)

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)
;
O O 0.0106 0.0060
;
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 0.500000 0.8108(2) 0.9016(3) 0.0347(4) Uani 1 2 d S T P . .
S2 S 0.44062(2) 0.68824(14) 0.58284(19) 0.0340(3) Uani 1 1 d . . . . .
O1 O 0.27517(5) 0.7599(5) 0.2267(7) 0.0549(9) Uani 1 1 d . . . . .
C1 C 0.48079(7) 0.7404(6) 0.7136(8) 0.0327(10) Uani 1 1 d . . . . .
C2 C 0.48915(7) 0.6695(6) 0.5165(8) 0.0340(11) Uani 1 1 d . . . . .
H2 H 0.481143 0.624703 0.392152 0.041 Uiso 1 1 calc R U . . .
C3 C 0.45924(7) 0.7572(6) 0.7763(8) 0.0319(11) Uani 1 1 d . . . . .
C4 C 0.45072(7) 0.8269(6) 0.9712(8) 0.0353(11) Uani 1 1 d . . . . .
H4 H 0.458506 0.870124 1.098059 0.042 Uiso 1 1 calc R U . . .
C5 C 0.42890(7) 0.8279(5) 0.9643(8) 0.0342(10) Uani 1 1 d . . . . .
H5 H 0.420611 0.872074 1.086626 0.041 Uiso 1 1 calc R U . . .
C6 C 0.42103(7) 0.7590(5) 0.7644(8) 0.0323(10) Uani 1 1 d . . . . .
C7 C 0.39961(6) 0.7513(6) 0.6875(8) 0.0319(10) Uani 1 1 d . . . . .
C8 C 0.38392(7) 0.8289(5) 0.8174(8) 0.0354(10) Uani 1 1 d . . . . .
H8 H 0.387091 0.884597 0.960533 0.042 Uiso 1 1 calc R U . . .
C9 C 0.36366(7) 0.8259(5) 0.7404(8) 0.0349(10) Uani 1 1 d . . . . .
H9 H 0.353294 0.878513 0.833758 0.042 Uiso 1 1 calc R U . . .
C10 C 0.35814(6) 0.7483(6) 0.5307(7) 0.0319(9) Uani 1 1 d . . . . .
C11 C 0.37393(7) 0.6684(5) 0.4018(9) 0.0362(10) Uani 1 1 d . . . . .
H11 H 0.370756 0.611856 0.259311 0.043 Uiso 1 1 calc R U . . .
C12 C 0.39410(7) 0.6705(6) 0.4786(8) 0.0341(11) Uani 1 1 d . . . . .
H12 H 0.404434 0.615677 0.386887 0.041 Uiso 1 1 calc R U . . .
C13 C 0.33643(6) 0.7496(6) 0.4465(9) 0.0341(10) Uani 1 1 d . . . . .
C14 C 0.32099(6) 0.8383(6) 0.5678(9) 0.0407(11) Uani 1 1 d . . . . .
H14 H 0.324281 0.899647 0.706651 0.049 Uiso 1 1 calc R U . . .
C15 C 0.30064(7) 0.8386(6) 0.4880(9) 0.0446(12) Uani 1 1 d . . . . .
H15 H 0.290279 0.899381 0.572949 0.054 Uiso 1 1 calc R U . . .
C16 C 0.29576(7) 0.7509(6) 0.2874(9) 0.0418(11) Uani 1 1 d . . . . .
C17 C 0.31073(7) 0.6628(6) 0.1622(8) 0.0409(11) Uani 1 1 d . . . . .
H17 H 0.307322 0.601694 0.023546 0.049 Uiso 1 1 calc R U . . .
C18 C 0.33092(7) 0.6647(6) 0.2418(8) 0.0378(11) Uani 1 1 d . . . . .
H18 H 0.341228 0.606250 0.153552 0.045 Uiso 1 1 calc R U . . .
C19 C 0.26926(9) 0.6613(8) 0.0233(11) 0.0729(19) Uani 1 1 d . . . . .
H19A H 0.276862 0.707266 -0.110009 0.087 Uiso 1 1 calc R U . . .
H19B H 0.254507 0.676159 -0.003183 0.087 Uiso 1 1 calc R U . . .
H19C H 0.272383 0.533318 0.044836 0.087 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXT Version 2018/2 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_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 C1 1.740(5) . ?
S1 C1 1.740(5) 2_655 ?
S2 C3 1.730(5) . ?
S2 C6 1.736(5) . ?
O1 C16 1.389(5) . ?
O1 C19 1.441(7) . ?
C1 C2 1.372(6) . ?
C1 C3 1.457(5) . ?
C2 C2 1.415(9) 2_655 ?
C2 H2 0.9500 . ?
C3 C4 1.362(7) . ?
C4 C5 1.423(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.367(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.467(6) . ?
C7 C8 1.395(6) . ?
C7 C12 1.399(6) . ?
C8 C9 1.395(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.393(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.404(6) . ?
C10 C13 1.498(6) . ?
C11 C12 1.388(6) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.391(7) . ?
C13 C14 1.393(6) . ?
C14 C15 1.405(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.371(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.381(7) . ?
C17 C18 1.395(6) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?

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
C1 S1 C1 92.0(3) . 2_655 ?
C3 S2 C6 91.9(2) . . ?
C16 O1 C19 116.2(4) . . ?
C2 C1 C3 128.6(4) . . ?
C2 C1 S1 110.6(3) . . ?
C3 C1 S1 120.8(3) . . ?
C1 C2 C2 113.4(3) . 2_655 ?
C1 C2 H2 123.3 . . ?
C2 C2 H2 123.3 2_655 . ?
C4 C3 C1 129.3(4) . . ?
C4 C3 S2 111.4(3) . . ?
C1 C3 S2 119.3(3) . . ?
C3 C4 C5 112.7(4) . . ?
C3 C4 H4 123.6 . . ?
C5 C4 H4 123.6 . . ?
C6 C5 C4 113.4(4) . . ?
C6 C5 H5 123.3 . . ?
C4 C5 H5 123.3 . . ?
C5 C6 C7 129.0(4) . . ?
C5 C6 S2 110.6(3) . . ?
C7 C6 S2 120.2(4) . . ?
C8 C7 C12 117.2(4) . . ?
C8 C7 C6 121.2(4) . . ?
C12 C7 C6 121.6(4) . . ?
C7 C8 C9 121.0(4) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C10 C9 C8 122.1(4) . . ?
C10 C9 H9 119.0 . . ?
C8 C9 H9 119.0 . . ?
C9 C10 C11 116.8(4) . . ?
C9 C10 C13 121.7(4) . . ?
C11 C10 C13 121.5(4) . . ?
C12 C11 C10 121.3(4) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C11 C12 C7 121.7(4) . . ?
C11 C12 H12 119.1 . . ?
C7 C12 H12 119.1 . . ?
C18 C13 C14 117.3(4) . . ?
C18 C13 C10 121.3(4) . . ?
C14 C13 C10 121.4(4) . . ?
C13 C14 C15 121.1(5) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 H14 119.4 . . ?
C16 C15 C14 119.9(4) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C15 C16 C17 120.5(4) . . ?
C15 C16 O1 114.6(4) . . ?
C17 C16 O1 124.9(5) . . ?
C16 C17 C18 119.2(5) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
C13 C18 C17 122.0(4) . . ?
C13 C18 H18 119.0 . . ?
C17 C18 H18 119.0 . . ?
O1 C19 H19A 109.5 . . ?
O1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 S1 C1 C2 -0.8(4) 2_655 . . . ?
C1 S1 C1 C3 178.0(2) 2_655 . . . ?
C3 C1 C2 C2 -178.1(3) . . . 2_655 ?
S1 C1 C2 C2 0.6(3) . . . 2_655 ?
C2 C1 C3 C4 179.8(5) . . . . ?
S1 C1 C3 C4 1.3(6) . . . . ?
C2 C1 C3 S2 -2.2(6) . . . . ?
S1 C1 C3 S2 179.2(3) . . . . ?
C6 S2 C3 C4 1.3(4) . . . . ?
C6 S2 C3 C1 -177.0(3) . . . . ?
C1 C3 C4 C5 177.1(4) . . . . ?
S2 C3 C4 C5 -1.0(5) . . . . ?
C3 C4 C5 C6 0.0(5) . . . . ?
C4 C5 C6 C7 -174.5(4) . . . . ?
C4 C5 C6 S2 0.9(5) . . . . ?
C3 S2 C6 C5 -1.3(3) . . . . ?
C3 S2 C6 C7 174.7(4) . . . . ?
C5 C6 C7 C8 3.7(7) . . . . ?
S2 C6 C7 C8 -171.5(3) . . . . ?
C5 C6 C7 C12 -178.1(4) . . . . ?
S2 C6 C7 C12 6.8(6) . . . . ?
C12 C7 C8 C9 -0.2(6) . . . . ?
C6 C7 C8 C9 178.1(4) . . . . ?
C7 C8 C9 C10 -0.8(6) . . . . ?
C8 C9 C10 C11 1.5(6) . . . . ?
C8 C9 C10 C13 -178.5(4) . . . . ?
C9 C10 C11 C12 -1.3(6) . . . . ?
C13 C10 C11 C12 178.8(4) . . . . ?
C10 C11 C12 C7 0.3(6) . . . . ?
C8 C7 C12 C11 0.5(6) . . . . ?
C6 C7 C12 C11 -177.8(4) . . . . ?
C9 C10 C13 C18 -177.1(4) . . . . ?
C11 C10 C13 C18 2.9(6) . . . . ?
C9 C10 C13 C14 4.0(6) . . . . ?
C11 C10 C13 C14 -176.1(4) . . . . ?
C18 C13 C14 C15 1.2(7) . . . . ?
C10 C13 C14 C15 -179.8(4) . . . . ?
C13 C14 C15 C16 -0.2(7) . . . . ?
C14 C15 C16 C17 -0.3(7) . . . . ?
C14 C15 C16 O1 179.8(4) . . . . ?
C19 O1 C16 C15 -176.8(5) . . . . ?
C19 O1 C16 C17 3.3(7) . . . . ?
C15 C16 C17 C18 -0.2(7) . . . . ?
O1 C16 C17 C18 179.7(4) . . . . ?
C14 C13 C18 C17 -1.8(7) . . . . ?
C10 C13 C18 C17 179.2(4) . . . . ?
C16 C17 C18 C13 1.3(7) . . . . ?


#==============================================================================
# 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_BP3T-CN
_database_code_depnum_ccdc_archive 'CCDC 1991925'
loop_
_audit_author_name
_audit_author_address
'Takumi Matsuo'
;NAIST
Japan
;
_audit_update_record             
;
2020-03-22 deposited with the CCDC.	2020-06-12 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C38 H22 N2 S3'
_chemical_formula_moiety         'C38 H22 N2 S3'
_chemical_formula_weight         602.79
_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                   9.486(4)
_cell_length_b                   14.918(6)
_cell_length_c                   19.581(9)
_cell_angle_alpha                82.727(8)
_cell_angle_beta                 87.506(8)
_cell_angle_gamma                89.924(7)
_cell_volume                     2746(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    820
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      24.48
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1248.00
_exptl_absorpt_coefficient_mu    0.304
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.365
_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 R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            33715
_diffrn_reflns_av_unetI/netI     0.2135
_diffrn_reflns_av_R_equivalents  0.2330
_diffrn_reflns_theta_max         24.399
_diffrn_reflns_theta_min         2.350
_diffrn_reflns_theta_full        24.399
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             9020
_reflns_number_gt                3581
_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          0.2070
_refine_ls_R_factor_gt           0.0861
_refine_ls_wR_factor_ref         0.2189
_refine_ls_wR_factor_gt          0.1615
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         9020
_refine_ls_number_parameters     775
_refine_ls_goodness_of_fit_ref   0.925
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0607P)²] 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         0.47
_refine_diff_density_min         -0.42
_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 0.70175(17) 0.19889(12) 1.03707(10) 0.0452(5) Uani 1 1 d . . . . .
S2 S 0.66521(17) 0.09958(12) 0.83801(10) 0.0450(5) Uani 1 1 d . . . . .
S3 S 0.81707(18) 0.46835(12) 1.08196(10) 0.0474(5) Uani 1 1 d . . . . .
S4 S 0.13461(17) 0.23786(13) 1.01928(10) 0.0481(6) Uani 1 1 d . . . . .
S5 S 0.25429(17) 0.07130(13) 0.85877(10) 0.0474(6) Uani 1 1 d . . . . .
S6 S 0.39050(17) 0.43955(13) 1.10176(10) 0.0479(6) Uani 1 1 d . . . . .
N1 N 0.6323(7) -0.4563(5) 0.4366(4) 0.071(2) Uani 1 1 d . . . . .
N2 N 1.0828(7) 1.0581(4) 1.4336(4) 0.063(2) Uani 1 1 d . . . . .
N3 N 0.1301(7) -0.4510(5) 0.4404(4) 0.075(2) Uani 1 1 d . . . . .
N4 N 0.6492(6) 1.0287(5) 1.4569(3) 0.062(2) Uani 1 1 d . . . . .
C1 C 0.7064(6) 0.1950(5) 0.9495(4) 0.0417(19) Uani 1 1 d . . . . .
C2 C 0.7486(6) 0.2773(5) 0.9149(4) 0.0395(18) Uani 1 1 d . . . . .
H2 H 0.759585 0.288828 0.866103 0.047 Uiso 1 1 calc R U . . .
C3 C 0.7737(6) 0.3420(4) 0.9583(4) 0.0363(17) Uani 1 1 d . . . . .
H3 H 0.803121 0.401972 0.941888 0.044 Uiso 1 1 calc R U . . .
C4 C 0.7521(6) 0.3113(4) 1.0262(4) 0.0381(18) Uani 1 1 d . . . . .
C5 C 0.6746(6) 0.1095(5) 0.9248(4) 0.046(2) Uani 1 1 d . . . . .
C6 C 0.6536(6) 0.0278(5) 0.9642(4) 0.0372(18) Uani 1 1 d . . . . .
H6 H 0.655655 0.018972 1.013033 0.045 Uiso 1 1 calc R U . . .
C7 C 0.6287(6) -0.0414(5) 0.9242(4) 0.0397(18) Uani 1 1 d . . . . .
H7 H 0.610039 -0.101829 0.944130 0.048 Uiso 1 1 calc R U . . .
C8 C 0.6329(6) -0.0167(5) 0.8554(4) 0.0396(19) Uani 1 1 d . . . . .
C9 C 0.6219(6) -0.0732(5) 0.8003(4) 0.0411(19) Uani 1 1 d . . . . .
C10 C 0.6114(6) -0.1661(5) 0.8156(4) 0.0431(19) Uani 1 1 d . . . . .
H10 H 0.605255 -0.191839 0.862578 0.052 Uiso 1 1 calc R U . . .
C11 C 0.6096(6) -0.2223(5) 0.7657(4) 0.0414(18) Uani 1 1 d . . . . .
H11 H 0.601827 -0.285738 0.778642 0.050 Uiso 1 1 calc R U . . .
C12 C 0.6189(6) -0.1877(5) 0.6961(4) 0.0406(19) Uani 1 1 d . . . . .
C13 C 0.6252(6) -0.0930(5) 0.6797(4) 0.0457(19) Uani 1 1 d . . . . .
H13 H 0.627557 -0.067178 0.632753 0.055 Uiso 1 1 calc R U . . .
C14 C 0.6280(6) -0.0371(5) 0.7309(4) 0.0387(18) Uani 1 1 d . . . . .
H14 H 0.634025 0.026487 0.718665 0.046 Uiso 1 1 calc R U . . .
C15 C 0.6224(6) -0.2472(5) 0.6396(4) 0.046(2) Uani 1 1 d . . . . .
C16 C 0.5900(7) -0.3390(5) 0.6556(4) 0.056(2) Uani 1 1 d . . . . .
H16 H 0.565470 -0.362864 0.701883 0.067 Uiso 1 1 calc R U . . .
C17 C 0.5933(7) -0.3950(5) 0.6052(4) 0.059(2) Uani 1 1 d . . . . .
H17 H 0.572204 -0.457465 0.616806 0.071 Uiso 1 1 calc R U . . .
C18 C 0.6271(7) -0.3609(6) 0.5377(4) 0.059(2) Uani 1 1 d . . . . .
C19 C 0.6596(7) -0.2695(5) 0.5207(4) 0.056(2) Uani 1 1 d . . . . .
H19 H 0.682343 -0.245155 0.474359 0.067 Uiso 1 1 calc R U . . .
C20 C 0.6581(7) -0.2155(5) 0.5726(4) 0.049(2) Uani 1 1 d . . . . .
H20 H 0.682896 -0.153531 0.561441 0.059 Uiso 1 1 calc R U . . .
C21 C 0.6301(8) -0.4160(6) 0.4814(5) 0.063(2) Uani 1 1 d . . . . .
C22 C 0.7657(6) 0.3569(4) 1.0877(4) 0.0399(18) Uani 1 1 d . . . . .
C23 C 0.7405(6) 0.3199(5) 1.1532(4) 0.0438(19) Uani 1 1 d . . . . .
H23 H 0.711280 0.259009 1.165949 0.053 Uiso 1 1 calc R U . . .
C24 C 0.7621(6) 0.3810(5) 1.2010(4) 0.046(2) Uani 1 1 d . . . . .
H24 H 0.746611 0.366080 1.249343 0.056 Uiso 1 1 calc R U . . .
C25 C 0.8074(6) 0.4637(5) 1.1705(4) 0.046(2) Uani 1 1 d . . . . .
C26 C 0.8467(6) 0.5416(5) 1.2054(4) 0.047(2) Uani 1 1 d . . . . .
C27 C 0.8379(7) 0.5373(5) 1.2768(4) 0.050(2) Uani 1 1 d . . . . .
H27 H 0.802712 0.483442 1.303010 0.060 Uiso 1 1 calc R U . . .
C28 C 0.8774(7) 0.6066(5) 1.3108(4) 0.052(2) Uani 1 1 d . . . . .
H28 H 0.869430 0.600154 1.359747 0.062 Uiso 1 1 calc R U . . .
C29 C 0.9300(6) 0.6879(5) 1.2742(4) 0.0444(19) Uani 1 1 d . . . . .
C30 C 0.9377(6) 0.6923(5) 1.2042(4) 0.0443(19) Uani 1 1 d . . . . .
H30 H 0.971727 0.746402 1.177862 0.053 Uiso 1 1 calc R U . . .
C31 C 0.8989(6) 0.6224(5) 1.1700(4) 0.0406(18) Uani 1 1 d . . . . .
H31 H 0.907701 0.629164 1.121147 0.049 Uiso 1 1 calc R U . . .
C32 C 0.9688(6) 0.7649(5) 1.3113(4) 0.0447(19) Uani 1 1 d . . . . .
C33 C 0.9563(6) 0.7602(5) 1.3831(4) 0.0449(19) Uani 1 1 d . . . . .
H33 H 0.927244 0.704860 1.409403 0.054 Uiso 1 1 calc R U . . .
C34 C 0.9846(6) 0.8329(5) 1.4166(4) 0.047(2) Uani 1 1 d . . . . .
H34 H 0.972618 0.828122 1.465374 0.056 Uiso 1 1 calc R U . . .
C35 C 1.0313(6) 0.9142(5) 1.3790(4) 0.0449(19) Uani 1 1 d . . . . .
C36 C 1.0485(6) 0.9180(5) 1.3083(4) 0.0440(19) Uani 1 1 d . . . . .
H36 H 1.080923 0.972683 1.282189 0.053 Uiso 1 1 calc R U . . .
C37 C 1.0200(6) 0.8449(5) 1.2746(4) 0.0404(18) Uani 1 1 d . . . . .
H37 H 1.035366 0.849227 1.226072 0.048 Uiso 1 1 calc R U . . .
C38 C 1.0622(7) 0.9938(6) 1.4108(4) 0.051(2) Uani 1 1 d . . . . .
C39 C 0.2245(7) 0.1966(5) 0.9520(3) 0.0430(19) Uani 1 1 d . . . . .
C40 C 0.3508(6) 0.2399(5) 0.9373(4) 0.0416(19) Uani 1 1 d . . . . .
H40 H 0.414649 0.227486 0.900955 0.050 Uiso 1 1 calc R U . . .
C41 C 0.3766(6) 0.3049(5) 0.9814(4) 0.046(2) Uani 1 1 d . . . . .
H41 H 0.460380 0.340207 0.978287 0.055 Uiso 1 1 calc R U . . .
C42 C 0.2700(6) 0.3122(5) 1.0289(4) 0.0406(19) Uani 1 1 d . . . . .
C43 C 0.1625(7) 0.1245(4) 0.9206(3) 0.0371(18) Uani 1 1 d . . . . .
C44 C 0.0334(6) 0.0838(5) 0.9366(4) 0.0424(19) Uani 1 1 d . . . . .
H44 H -0.032519 0.102058 0.970059 0.051 Uiso 1 1 calc R U . . .
C45 C 0.0097(6) 0.0130(5) 0.8987(4) 0.047(2) Uani 1 1 d . . . . .
H45 H -0.075598 -0.020969 0.903423 0.057 Uiso 1 1 calc R U . . .
C46 C 0.1177(6) -0.0042(5) 0.8542(4) 0.0411(19) Uani 1 1 d . . . . .
C47 C 0.1239(6) -0.0699(5) 0.8050(4) 0.0419(19) Uani 1 1 d . . . . .
C48 C 0.0072(6) -0.1249(5) 0.7968(4) 0.044(2) Uani 1 1 d . . . . .
H48 H -0.073662 -0.123188 0.826994 0.053 Uiso 1 1 calc R U . . .
C49 C 0.0068(6) -0.1799(5) 0.7473(4) 0.048(2) Uani 1 1 d . . . . .
H49 H -0.074334 -0.215937 0.743648 0.057 Uiso 1 1 calc R U . . .
C50 C 0.1225(6) -0.1855(5) 0.7009(4) 0.043(2) Uani 1 1 d . . . . .
C51 C 0.2394(6) -0.1322(5) 0.7101(4) 0.046(2) Uani 1 1 d . . . . .
H51 H 0.320801 -0.134947 0.680402 0.055 Uiso 1 1 calc R U . . .
C52 C 0.2410(7) -0.0763(5) 0.7602(4) 0.046(2) Uani 1 1 d . . . . .
H52 H 0.322864 -0.041238 0.764575 0.055 Uiso 1 1 calc R U . . .
C53 C 0.1217(7) -0.2440(5) 0.6460(4) 0.050(2) Uani 1 1 d . . . . .
C54 C 0.0109(8) -0.2982(7) 0.6369(5) 0.086(3) Uani 1 1 d . . . . .
H54 H -0.070369 -0.297707 0.666974 0.103 Uiso 1 1 calc R U . . .
C55 C 0.0114(8) -0.3525(7) 0.5872(5) 0.095(4) Uani 1 1 d . . . . .
H55 H -0.068814 -0.389187 0.583162 0.114 Uiso 1 1 calc R U . . .
C56 C 0.1248(7) -0.3560(5) 0.5422(4) 0.051(2) Uani 1 1 d . . . . .
C57 C 0.2374(8) -0.3059(6) 0.5497(5) 0.076(3) Uani 1 1 d . . . . .
H57 H 0.319468 -0.309505 0.520589 0.092 Uiso 1 1 calc R U . . .
C58 C 0.2347(8) -0.2487(5) 0.5997(5) 0.082(3) Uani 1 1 d . . . . .
H58 H 0.314088 -0.210729 0.602453 0.099 Uiso 1 1 calc R U . . .
C59 C 0.1256(7) -0.4113(6) 0.4857(5) 0.061(2) Uani 1 1 d . . . . .
C60 C 0.2557(6) 0.3670(4) 1.0853(4) 0.043(2) Uani 1 1 d . . . . .
C61 C 0.1454(7) 0.3695(5) 1.1326(4) 0.049(2) Uani 1 1 d . . . . .
H61 H 0.061333 0.335094 1.132144 0.059 Uiso 1 1 calc R U . . .
C62 C 0.1688(6) 0.4273(5) 1.1809(4) 0.047(2) Uani 1 1 d . . . . .
H62 H 0.103166 0.434301 1.217876 0.057 Uiso 1 1 calc R U . . .
C63 C 0.2940(6) 0.4736(5) 1.1711(4) 0.043(2) Uani 1 1 d . . . . .
C64 C 0.3457(7) 0.5416(5) 1.2101(4) 0.0420(19) Uani 1 1 d . . . . .
C65 C 0.2632(7) 0.5755(5) 1.2623(4) 0.060(2) Uani 1 1 d . . . . .
H65 H 0.172667 0.549318 1.273692 0.072 Uiso 1 1 calc R U . . .
C66 C 0.3036(7) 0.6425(5) 1.2973(4) 0.055(2) Uani 1 1 d . . . . .
H66 H 0.242300 0.661088 1.332456 0.066 Uiso 1 1 calc R U . . .
C67 C 0.4340(6) 0.6849(5) 1.2825(4) 0.0406(19) Uani 1 1 d . . . . .
C68 C 0.5187(7) 0.6511(5) 1.2321(4) 0.056(2) Uani 1 1 d . . . . .
H68 H 0.610453 0.676093 1.221901 0.067 Uiso 1 1 calc R U . . .
C69 C 0.4767(7) 0.5844(5) 1.1970(4) 0.052(2) Uani 1 1 d . . . . .
H69 H 0.538482 0.565935 1.161935 0.063 Uiso 1 1 calc R U . . .
C70 C 0.4769(7) 0.7580(5) 1.3209(4) 0.050(2) Uani 1 1 d . . . . .
C71 C 0.3913(7) 0.7901(5) 1.3715(4) 0.056(2) Uani 1 1 d . . . . .
H71 H 0.300185 0.764173 1.381574 0.067 Uiso 1 1 calc R U . . .
C72 C 0.4318(7) 0.8567(5) 1.4071(4) 0.063(2) Uani 1 1 d . . . . .
H72 H 0.371642 0.874159 1.443135 0.075 Uiso 1 1 calc R U . . .
C73 C 0.5632(7) 0.9005(5) 1.3912(4) 0.0461(19) Uani 1 1 d . . . . .
C74 C 0.6474(7) 0.8696(5) 1.3396(4) 0.052(2) Uani 1 1 d . . . . .
H74 H 0.737709 0.896308 1.328440 0.062 Uiso 1 1 calc R U . . .
C75 C 0.6050(7) 0.8027(5) 1.3047(4) 0.046(2) Uani 1 1 d . . . . .
H75 H 0.664148 0.785752 1.268142 0.055 Uiso 1 1 calc R U . . .
C76 C 0.6113(7) 0.9710(5) 1.4284(4) 0.048(2) Uani 1 1 d . . . . .


#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXT Version 2018/2 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_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 C1 1.722(7) . ?
S1 C4 1.728(7) . ?
S2 C5 1.731(7) . ?
S2 C8 1.749(7) . ?
S3 C22 1.721(7) . ?
S3 C25 1.725(7) . ?
S4 C39 1.717(6) . ?
S4 C42 1.730(7) . ?
S5 C46 1.730(7) . ?
S5 C43 1.733(6) . ?
S6 C63 1.734(7) . ?
S6 C60 1.743(7) . ?
N1 C21 1.125(9) . ?
N2 C38 1.128(9) . ?
N3 C59 1.126(9) . ?
N4 C76 1.150(9) . ?
C1 C2 1.377(8) . ?
C1 C5 1.455(10) . ?
C2 C3 1.390(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.358(8) . ?
C3 H3 0.9500 . ?
C4 C22 1.467(9) . ?
C5 C6 1.368(9) . ?
C6 C7 1.398(9) . ?
C6 H6 0.9500 . ?
C7 C8 1.350(9) . ?
C7 H7 0.9500 . ?
C8 C9 1.457(9) . ?
C9 C10 1.383(9) . ?
C9 C14 1.397(9) . ?
C10 C11 1.366(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.395(9) . ?
C11 H11 0.9500 . ?
C12 C13 1.409(9) . ?
C12 C15 1.502(9) . ?
C13 C14 1.384(9) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C20 1.366(9) . ?
C15 C16 1.396(9) . ?
C16 C17 1.371(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.379(10) . ?
C17 H17 0.9500 . ?
C18 C19 1.393(9) . ?
C18 C21 1.455(11) . ?
C19 C20 1.374(9) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C22 C23 1.342(8) . ?
C23 C24 1.407(9) . ?
C23 H23 0.9500 . ?
C24 C25 1.362(9) . ?
C24 H24 0.9500 . ?
C25 C26 1.477(10) . ?
C26 C27 1.389(9) . ?
C26 C31 1.392(9) . ?
C27 C28 1.361(9) . ?
C27 H27 0.9500 . ?
C28 C29 1.409(9) . ?
C28 H28 0.9500 . ?
C29 C30 1.363(9) . ?
C29 C32 1.489(10) . ?
C30 C31 1.366(9) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C37 1.390(9) . ?
C32 C33 1.398(9) . ?
C33 C34 1.370(9) . ?
C33 H33 0.9500 . ?
C34 C35 1.399(9) . ?
C34 H34 0.9500 . ?
C35 C36 1.379(9) . ?
C35 C38 1.446(10) . ?
C36 C37 1.377(9) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C39 C40 1.364(8) . ?
C39 C43 1.442(9) . ?
C40 C41 1.406(9) . ?
C40 H40 0.9500 . ?
C41 C42 1.357(8) . ?
C41 H41 0.9500 . ?
C42 C60 1.457(9) . ?
C43 C44 1.374(8) . ?
C44 C45 1.391(9) . ?
C44 H44 0.9500 . ?
C45 C46 1.360(8) . ?
C45 H45 0.9500 . ?
C46 C47 1.458(9) . ?
C47 C52 1.396(8) . ?
C47 C48 1.405(9) . ?
C48 C49 1.347(9) . ?
C48 H48 0.9500 . ?
C49 C50 1.403(8) . ?
C49 H49 0.9500 . ?
C50 C51 1.396(9) . ?
C50 C53 1.470(10) . ?
C51 C52 1.367(9) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 C54 1.358(10) . ?
C53 C58 1.381(9) . ?
C54 C55 1.342(11) . ?
C54 H54 0.9500 . ?
C55 C56 1.365(9) . ?
C55 H55 0.9500 . ?
C56 C57 1.328(10) . ?
C56 C59 1.462(11) . ?
C57 C58 1.378(10) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C60 C61 1.370(8) . ?
C61 C62 1.383(9) . ?
C61 H61 0.9500 . ?
C62 C63 1.369(8) . ?
C62 H62 0.9500 . ?
C63 C64 1.443(9) . ?
C64 C69 1.397(9) . ?
C64 C65 1.404(9) . ?
C65 C66 1.346(9) . ?
C65 H65 0.9500 . ?
C66 C67 1.393(8) . ?
C66 H66 0.9500 . ?
C67 C68 1.389(9) . ?
C67 C70 1.467(10) . ?
C68 C69 1.349(9) . ?
C68 H68 0.9500 . ?
C69 H69 0.9500 . ?
C70 C71 1.387(9) . ?
C70 C75 1.391(9) . ?
C71 C72 1.348(10) . ?
C71 H71 0.9500 . ?
C72 C73 1.413(9) . ?
C72 H72 0.9500 . ?
C73 C74 1.384(9) . ?
C73 C76 1.437(10) . ?
C74 C75 1.350(9) . ?
C74 H74 0.9500 . ?
C75 H75 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
C1 S1 C4 92.1(4) . . ?
C5 S2 C8 91.8(4) . . ?
C22 S3 C25 90.9(4) . . ?
C39 S4 C42 92.0(4) . . ?
C46 S5 C43 92.3(3) . . ?
C63 S6 C60 91.6(3) . . ?
C2 C1 C5 131.4(7) . . ?
C2 C1 S1 110.1(6) . . ?
C5 C1 S1 118.4(5) . . ?
C1 C2 C3 113.5(7) . . ?
C1 C2 H2 123.3 . . ?
C3 C2 H2 123.3 . . ?
C4 C3 C2 113.7(6) . . ?
C4 C3 H3 123.2 . . ?
C2 C3 H3 123.2 . . ?
C3 C4 C22 130.9(6) . . ?
C3 C4 S1 110.6(6) . . ?
C22 C4 S1 118.5(5) . . ?
C6 C5 C1 126.6(7) . . ?
C6 C5 S2 111.1(6) . . ?
C1 C5 S2 122.3(6) . . ?
C5 C6 C7 112.2(7) . . ?
C5 C6 H6 123.9 . . ?
C7 C6 H6 123.9 . . ?
C8 C7 C6 115.7(7) . . ?
C8 C7 H7 122.2 . . ?
C6 C7 H7 122.2 . . ?
C7 C8 C9 128.8(7) . . ?
C7 C8 S2 109.3(6) . . ?
C9 C8 S2 121.8(5) . . ?
C10 C9 C14 117.5(7) . . ?
C10 C9 C8 120.4(7) . . ?
C14 C9 C8 122.0(7) . . ?
C11 C10 C9 122.5(7) . . ?
C11 C10 H10 118.7 . . ?
C9 C10 H10 118.7 . . ?
C10 C11 C12 120.8(7) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C11 C12 C13 117.3(7) . . ?
C11 C12 C15 122.5(7) . . ?
C13 C12 C15 120.1(7) . . ?
C14 C13 C12 121.1(7) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C13 C14 C9 120.7(7) . . ?
C13 C14 H14 119.6 . . ?
C9 C14 H14 119.6 . . ?
C20 C15 C16 118.0(7) . . ?
C20 C15 C12 122.5(7) . . ?
C16 C15 C12 119.5(7) . . ?
C17 C16 C15 120.7(7) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C16 C17 C18 120.1(8) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C19 120.0(8) . . ?
C17 C18 C21 123.1(8) . . ?
C19 C18 C21 116.9(8) . . ?
C20 C19 C18 118.4(7) . . ?
C20 C19 H19 120.8 . . ?
C18 C19 H19 120.8 . . ?
C15 C20 C19 122.7(7) . . ?
C15 C20 H20 118.7 . . ?
C19 C20 H20 118.7 . . ?
N1 C21 C18 178.0(10) . . ?
C23 C22 C4 126.1(7) . . ?
C23 C22 S3 112.2(6) . . ?
C4 C22 S3 121.8(5) . . ?
C22 C23 C24 112.8(7) . . ?
C22 C23 H23 123.6 . . ?
C24 C23 H23 123.6 . . ?
C25 C24 C23 112.9(7) . . ?
C25 C24 H24 123.6 . . ?
C23 C24 H24 123.6 . . ?
C24 C25 C26 127.0(7) . . ?
C24 C25 S3 111.2(6) . . ?
C26 C25 S3 121.8(6) . . ?
C27 C26 C31 115.6(7) . . ?
C27 C26 C25 121.4(7) . . ?
C31 C26 C25 123.0(7) . . ?
C28 C27 C26 123.1(8) . . ?
C28 C27 H27 118.5 . . ?
C26 C27 H27 118.5 . . ?
C27 C28 C29 120.6(7) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
C30 C29 C28 116.3(7) . . ?
C30 C29 C32 123.1(7) . . ?
C28 C29 C32 120.6(7) . . ?
C29 C30 C31 123.1(7) . . ?
C29 C30 H30 118.5 . . ?
C31 C30 H30 118.5 . . ?
C30 C31 C26 121.4(7) . . ?
C30 C31 H31 119.3 . . ?
C26 C31 H31 119.3 . . ?
C37 C32 C33 117.6(7) . . ?
C37 C32 C29 120.1(7) . . ?
C33 C32 C29 122.3(7) . . ?
C34 C33 C32 122.0(7) . . ?
C34 C33 H33 119.0 . . ?
C32 C33 H33 119.0 . . ?
C33 C34 C35 119.9(7) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C36 C35 C34 118.2(7) . . ?
C36 C35 C38 118.9(7) . . ?
C34 C35 C38 122.9(7) . . ?
C37 C36 C35 121.9(7) . . ?
C37 C36 H36 119.1 . . ?
C35 C36 H36 119.1 . . ?
C36 C37 C32 120.3(7) . . ?
C36 C37 H37 119.8 . . ?
C32 C37 H37 119.8 . . ?
N2 C38 C35 177.0(9) . . ?
C40 C39 C43 129.8(6) . . ?
C40 C39 S4 111.0(6) . . ?
C43 C39 S4 119.2(5) . . ?
C39 C40 C41 113.0(6) . . ?
C39 C40 H40 123.5 . . ?
C41 C40 H40 123.5 . . ?
C42 C41 C40 113.4(6) . . ?
C42 C41 H41 123.3 . . ?
C40 C41 H41 123.3 . . ?
C41 C42 C60 131.5(7) . . ?
C41 C42 S4 110.6(6) . . ?
C60 C42 S4 117.8(5) . . ?
C44 C43 C39 127.7(6) . . ?
C44 C43 S5 110.3(6) . . ?
C39 C43 S5 121.9(5) . . ?
C43 C44 C45 112.7(6) . . ?
C43 C44 H44 123.7 . . ?
C45 C44 H44 123.7 . . ?
C46 C45 C44 115.1(6) . . ?
C46 C45 H45 122.5 . . ?
C44 C45 H45 122.5 . . ?
C45 C46 C47 128.8(6) . . ?
C45 C46 S5 109.6(6) . . ?
C47 C46 S5 121.5(5) . . ?
C52 C47 C48 116.8(7) . . ?
C52 C47 C46 121.9(7) . . ?
C48 C47 C46 121.2(6) . . ?
C49 C48 C47 121.8(6) . . ?
C49 C48 H48 119.1 . . ?
C47 C48 H48 119.1 . . ?
C48 C49 C50 122.0(7) . . ?
C48 C49 H49 119.0 . . ?
C50 C49 H49 119.0 . . ?
C51 C50 C49 116.1(7) . . ?
C51 C50 C53 121.7(6) . . ?
C49 C50 C53 122.3(7) . . ?
C52 C51 C50 122.4(6) . . ?
C52 C51 H51 118.8 . . ?
C50 C51 H51 118.8 . . ?
C51 C52 C47 120.9(7) . . ?
C51 C52 H52 119.5 . . ?
C47 C52 H52 119.5 . . ?
C54 C53 C58 114.7(8) . . ?
C54 C53 C50 123.0(7) . . ?
C58 C53 C50 122.4(7) . . ?
C55 C54 C53 122.7(8) . . ?
C55 C54 H54 118.6 . . ?
C53 C54 H54 118.6 . . ?
C54 C55 C56 121.4(9) . . ?
C54 C55 H55 119.3 . . ?
C56 C55 H55 119.3 . . ?
C57 C56 C55 118.5(8) . . ?
C57 C56 C59 119.0(7) . . ?
C55 C56 C59 122.5(8) . . ?
C56 C57 C58 119.8(7) . . ?
C56 C57 H57 120.1 . . ?
C58 C57 H57 120.1 . . ?
C57 C58 C53 122.9(8) . . ?
C57 C58 H58 118.6 . . ?
C53 C58 H58 118.6 . . ?
N3 C59 C56 176.8(10) . . ?
C61 C60 C42 128.4(7) . . ?
C61 C60 S6 110.5(6) . . ?
C42 C60 S6 121.1(5) . . ?
C60 C61 C62 113.2(7) . . ?
C60 C61 H61 123.4 . . ?
C62 C61 H61 123.4 . . ?
C63 C62 C61 114.6(6) . . ?
C63 C62 H62 122.7 . . ?
C61 C62 H62 122.7 . . ?
C62 C63 C64 128.0(6) . . ?
C62 C63 S6 110.0(6) . . ?
C64 C63 S6 122.0(5) . . ?
C69 C64 C65 113.5(7) . . ?
C69 C64 C63 124.0(6) . . ?
C65 C64 C63 122.4(6) . . ?
C66 C65 C64 124.5(7) . . ?
C66 C65 H65 117.7 . . ?
C64 C65 H65 117.7 . . ?
C65 C66 C67 120.8(7) . . ?
C65 C66 H66 119.6 . . ?
C67 C66 H66 119.6 . . ?
C68 C67 C66 115.6(7) . . ?
C68 C67 C70 123.9(6) . . ?
C66 C67 C70 120.4(6) . . ?
C69 C68 C67 123.0(7) . . ?
C69 C68 H68 118.5 . . ?
C67 C68 H68 118.5 . . ?
C68 C69 C64 122.5(7) . . ?
C68 C69 H69 118.8 . . ?
C64 C69 H69 118.8 . . ?
C71 C70 C75 116.2(8) . . ?
C71 C70 C67 123.0(7) . . ?
C75 C70 C67 120.6(7) . . ?
C72 C71 C70 122.8(7) . . ?
C72 C71 H71 118.6 . . ?
C70 C71 H71 118.6 . . ?
C71 C72 C73 120.4(7) . . ?
C71 C72 H72 119.8 . . ?
C73 C72 H72 119.8 . . ?
C74 C73 C72 116.6(7) . . ?
C74 C73 C76 121.1(7) . . ?
C72 C73 C76 122.2(7) . . ?
C75 C74 C73 122.0(7) . . ?
C75 C74 H74 119.0 . . ?
C73 C74 H74 119.0 . . ?
C74 C75 C70 121.8(7) . . ?
C74 C75 H75 119.1 . . ?
C70 C75 H75 119.1 . . ?
N4 C76 C73 178.5(9) . . ?

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
C4 S1 C1 C2 1.4(5) . . . . ?
C4 S1 C1 C5 178.3(5) . . . . ?
C5 C1 C2 C3 -177.5(6) . . . . ?
S1 C1 C2 C3 -1.2(6) . . . . ?
C1 C2 C3 C4 0.2(7) . . . . ?
C2 C3 C4 C22 -179.7(6) . . . . ?
C2 C3 C4 S1 0.8(6) . . . . ?
C1 S1 C4 C3 -1.3(5) . . . . ?
C1 S1 C4 C22 179.2(5) . . . . ?
C2 C1 C5 C6 169.5(6) . . . . ?
S1 C1 C5 C6 -6.6(8) . . . . ?
C2 C1 C5 S2 -8.1(9) . . . . ?
S1 C1 C5 S2 175.8(3) . . . . ?
C8 S2 C5 C6 -0.2(5) . . . . ?
C8 S2 C5 C1 177.8(5) . . . . ?
C1 C5 C6 C7 -178.5(5) . . . . ?
S2 C5 C6 C7 -0.7(6) . . . . ?
C5 C6 C7 C8 1.5(8) . . . . ?
C6 C7 C8 C9 175.0(6) . . . . ?
C6 C7 C8 S2 -1.6(6) . . . . ?
C5 S2 C8 C7 1.0(4) . . . . ?
C5 S2 C8 C9 -175.9(5) . . . . ?
C7 C8 C9 C10 -3.1(9) . . . . ?
S2 C8 C9 C10 173.1(5) . . . . ?
C7 C8 C9 C14 179.8(6) . . . . ?
S2 C8 C9 C14 -4.0(8) . . . . ?
C14 C9 C10 C11 1.3(9) . . . . ?
C8 C9 C10 C11 -175.9(6) . . . . ?
C9 C10 C11 C12 0.2(9) . . . . ?
C10 C11 C12 C13 -2.2(9) . . . . ?
C10 C11 C12 C15 177.8(6) . . . . ?
C11 C12 C13 C14 2.6(9) . . . . ?
C15 C12 C13 C14 -177.3(5) . . . . ?
C12 C13 C14 C9 -1.2(9) . . . . ?
C10 C9 C14 C13 -0.8(9) . . . . ?
C8 C9 C14 C13 176.3(5) . . . . ?
C11 C12 C15 C20 -167.2(6) . . . . ?
C13 C12 C15 C20 12.7(9) . . . . ?
C11 C12 C15 C16 11.8(9) . . . . ?
C13 C12 C15 C16 -168.2(6) . . . . ?
C20 C15 C16 C17 -0.4(10) . . . . ?
C12 C15 C16 C17 -179.6(6) . . . . ?
C15 C16 C17 C18 -0.8(11) . . . . ?
C16 C17 C18 C19 0.7(11) . . . . ?
C16 C17 C18 C21 -178.8(7) . . . . ?
C17 C18 C19 C20 0.5(11) . . . . ?
C21 C18 C19 C20 -179.9(7) . . . . ?
C16 C15 C20 C19 1.8(10) . . . . ?
C12 C15 C20 C19 -179.1(6) . . . . ?
C18 C19 C20 C15 -1.8(11) . . . . ?
C3 C4 C22 C23 179.5(6) . . . . ?
S1 C4 C22 C23 -1.1(8) . . . . ?
C3 C4 C22 S3 -0.1(9) . . . . ?
S1 C4 C22 S3 179.3(3) . . . . ?
C25 S3 C22 C23 1.2(5) . . . . ?
C25 S3 C22 C4 -179.2(5) . . . . ?
C4 C22 C23 C24 -179.6(5) . . . . ?
S3 C22 C23 C24 0.0(7) . . . . ?
C22 C23 C24 C25 -1.6(8) . . . . ?
C23 C24 C25 C26 -176.8(6) . . . . ?
C23 C24 C25 S3 2.5(7) . . . . ?
C22 S3 C25 C24 -2.0(5) . . . . ?
C22 S3 C25 C26 177.2(5) . . . . ?
C24 C25 C26 C27 -1.2(10) . . . . ?
S3 C25 C26 C27 179.7(5) . . . . ?
C24 C25 C26 C31 176.6(6) . . . . ?
S3 C25 C26 C31 -2.5(9) . . . . ?
C31 C26 C27 C28 -0.1(10) . . . . ?
C25 C26 C27 C28 177.8(6) . . . . ?
C26 C27 C28 C29 0.1(11) . . . . ?
C27 C28 C29 C30 0.3(10) . . . . ?
C27 C28 C29 C32 178.0(6) . . . . ?
C28 C29 C30 C31 -0.7(9) . . . . ?
C32 C29 C30 C31 -178.4(6) . . . . ?
C29 C30 C31 C26 0.7(10) . . . . ?
C27 C26 C31 C30 -0.3(9) . . . . ?
C25 C26 C31 C30 -178.2(6) . . . . ?
C30 C29 C32 C37 -2.1(9) . . . . ?
C28 C29 C32 C37 -179.7(6) . . . . ?
C30 C29 C32 C33 178.1(6) . . . . ?
C28 C29 C32 C33 0.5(9) . . . . ?
C37 C32 C33 C34 3.9(9) . . . . ?
C29 C32 C33 C34 -176.2(6) . . . . ?
C32 C33 C34 C35 -1.8(10) . . . . ?
C33 C34 C35 C36 -0.5(9) . . . . ?
C33 C34 C35 C38 179.5(6) . . . . ?
C34 C35 C36 C37 0.5(9) . . . . ?
C38 C35 C36 C37 -179.5(6) . . . . ?
C35 C36 C37 C32 1.7(9) . . . . ?
C33 C32 C37 C36 -3.9(9) . . . . ?
C29 C32 C37 C36 176.3(5) . . . . ?
C42 S4 C39 C40 -1.3(5) . . . . ?
C42 S4 C39 C43 178.0(5) . . . . ?
C43 C39 C40 C41 -177.7(7) . . . . ?
S4 C39 C40 C41 1.5(7) . . . . ?
C39 C40 C41 C42 -0.9(9) . . . . ?
C40 C41 C42 C60 176.9(7) . . . . ?
C40 C41 C42 S4 -0.1(7) . . . . ?
C39 S4 C42 C41 0.8(5) . . . . ?
C39 S4 C42 C60 -176.7(5) . . . . ?
C40 C39 C43 C44 -178.9(7) . . . . ?
S4 C39 C43 C44 1.9(10) . . . . ?
C40 C39 C43 S5 6.0(10) . . . . ?
S4 C39 C43 S5 -173.1(3) . . . . ?
C46 S5 C43 C44 0.7(5) . . . . ?
C46 S5 C43 C39 176.5(6) . . . . ?
C39 C43 C44 C45 -176.7(6) . . . . ?
S5 C43 C44 C45 -1.2(7) . . . . ?
C43 C44 C45 C46 1.2(9) . . . . ?
C44 C45 C46 C47 -176.7(6) . . . . ?
C44 C45 C46 S5 -0.6(8) . . . . ?
C43 S5 C46 C45 -0.1(5) . . . . ?
C43 S5 C46 C47 176.3(5) . . . . ?
C45 C46 C47 C52 176.8(6) . . . . ?
S5 C46 C47 C52 1.1(9) . . . . ?
C45 C46 C47 C48 2.1(11) . . . . ?
S5 C46 C47 C48 -173.6(5) . . . . ?
C52 C47 C48 C49 -1.2(10) . . . . ?
C46 C47 C48 C49 173.7(6) . . . . ?
C47 C48 C49 C50 -0.1(11) . . . . ?
C48 C49 C50 C51 1.4(10) . . . . ?
C48 C49 C50 C53 -178.8(7) . . . . ?
C49 C50 C51 C52 -1.3(10) . . . . ?
C53 C50 C51 C52 178.9(6) . . . . ?
C50 C51 C52 C47 0.0(10) . . . . ?
C48 C47 C52 C51 1.3(9) . . . . ?
C46 C47 C52 C51 -173.6(6) . . . . ?
C51 C50 C53 C54 178.3(8) . . . . ?
C49 C50 C53 C54 -1.5(11) . . . . ?
C51 C50 C53 C58 -1.1(11) . . . . ?
C49 C50 C53 C58 179.1(7) . . . . ?
C58 C53 C54 C55 0.4(14) . . . . ?
C50 C53 C54 C55 -179.1(9) . . . . ?
C53 C54 C55 C56 -0.2(17) . . . . ?
C54 C55 C56 C57 1.7(15) . . . . ?
C54 C55 C56 C59 -177.2(9) . . . . ?
C55 C56 C57 C58 -3.3(14) . . . . ?
C59 C56 C57 C58 175.6(8) . . . . ?
C56 C57 C58 C53 3.7(15) . . . . ?
C54 C53 C58 C57 -2.1(13) . . . . ?
C50 C53 C58 C57 177.4(8) . . . . ?
C41 C42 C60 C61 -178.5(7) . . . . ?
S4 C42 C60 C61 -1.6(10) . . . . ?
C41 C42 C60 S6 -0.1(10) . . . . ?
S4 C42 C60 S6 176.7(3) . . . . ?
C63 S6 C60 C61 -1.0(5) . . . . ?
C63 S6 C60 C42 -179.6(6) . . . . ?
C42 C60 C61 C62 177.9(6) . . . . ?
S6 C60 C61 C62 -0.6(7) . . . . ?
C60 C61 C62 C63 2.5(9) . . . . ?
C61 C62 C63 C64 176.6(7) . . . . ?
C61 C62 C63 S6 -3.2(8) . . . . ?
C60 S6 C63 C62 2.4(5) . . . . ?
C60 S6 C63 C64 -177.4(6) . . . . ?
C62 C63 C64 C69 179.0(7) . . . . ?
S6 C63 C64 C69 -1.2(10) . . . . ?
C62 C63 C64 C65 -5.7(11) . . . . ?
S6 C63 C64 C65 174.1(5) . . . . ?
C69 C64 C65 C66 -0.2(11) . . . . ?
C63 C64 C65 C66 -175.9(7) . . . . ?
C64 C65 C66 C67 1.0(13) . . . . ?
C65 C66 C67 C68 -2.3(11) . . . . ?
C65 C66 C67 C70 179.9(7) . . . . ?
C66 C67 C68 C69 2.9(11) . . . . ?
C70 C67 C68 C69 -179.3(7) . . . . ?
C67 C68 C69 C64 -2.3(12) . . . . ?
C65 C64 C69 C68 0.8(11) . . . . ?
C63 C64 C69 C68 176.4(7) . . . . ?
C68 C67 C70 C71 -179.3(7) . . . . ?
C66 C67 C70 C71 -1.7(11) . . . . ?
C68 C67 C70 C75 4.6(11) . . . . ?
C66 C67 C70 C75 -177.7(6) . . . . ?
C75 C70 C71 C72 -4.5(11) . . . . ?
C67 C70 C71 C72 179.3(7) . . . . ?
C70 C71 C72 C73 3.5(12) . . . . ?
C71 C72 C73 C74 -2.0(11) . . . . ?
C71 C72 C73 C76 -179.2(7) . . . . ?
C72 C73 C74 C75 1.9(11) . . . . ?
C76 C73 C74 C75 179.1(7) . . . . ?
C73 C74 C75 C70 -3.2(11) . . . . ?
C71 C70 C75 C74 4.3(10) . . . . ?
C67 C70 C75 C74 -179.4(6) . . . . ?


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


