# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_rn250408a_1_a
_database_code_depnum_ccdc_archive 'CCDC 2483803'
loop_
_audit_author_name
_audit_author_address
'Akiko Hori'
;Shibaura Institute of Technology
Japan
;
_audit_update_record             
;
2025-08-30 deposited with the CCDC.	2025-12-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H10 N4 S'
_chemical_formula_sum            'C16 H10 N4 S'
_chemical_formula_weight         290.34

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 Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   11.947(9)
_cell_length_b                   17.077(13)
_cell_length_c                   7.029(5)
_cell_angle_alpha                90
_cell_angle_beta                 111.18(2)
_cell_angle_gamma                90
_cell_volume                     1337.2(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    160
_cell_measurement_reflns_used    2739
_cell_measurement_theta_min      2.1828
_cell_measurement_theta_max      25.1794

_exptl_crystal_description       prismatic
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_F_000             600
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.314
_exptl_crystal_size_mid          0.134
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.239
_shelx_estimated_absorpt_T_min   0.929
_shelx_estimated_absorpt_T_max   0.981
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      160
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Goniometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_reflns_number            5889
_diffrn_reflns_av_unetI/netI     0.0622
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.183
_diffrn_reflns_theta_max         25.017
_diffrn_reflns_theta_full        25.017
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_point_group_measured_fraction_full 0.946
_reflns_number_total             2247
_reflns_number_gt                1925
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.904
_reflns_Friedel_fraction_max     0.902
_reflns_Friedel_fraction_full    0.902

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Instrument Service vV6.2.6'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebshle, rev 924)'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0744P)²+0.2168P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.021(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 772 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2247
_refine_ls_number_parameters     191
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0482
_refine_ls_wR_factor_ref         0.1358
_refine_ls_wR_factor_gt          0.1223
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_restrained_S_all      1.138
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
C1 C 0.7355(5) 0.4949(3) 0.6665(8) 0.0340(13) Uani 1 1 d . . . . .
C2 C 0.6444(5) 0.5508(3) 0.6548(8) 0.0337(13) Uani 1 1 d . . . . .
C3 C 0.5990(5) 0.3971(3) 0.6055(7) 0.0318(13) Uani 1 1 d . . . . .
C4 C 0.5094(5) 0.4539(3) 0.6204(7) 0.0305(12) Uani 1 1 d . . . . .
C5 C 0.3893(5) 0.4287(3) 0.6145(8) 0.0334(13) Uani 1 1 d . . . . .
C6 C 0.2904(5) 0.4764(3) 0.5151(8) 0.0347(13) Uani 1 1 d . . . . .
H6 H 0.301550 0.523909 0.453739 0.042 Uiso 1 1 calc R U . . .
C7 C 0.1767(5) 0.4557(4) 0.5046(8) 0.0420(14) Uani 1 1 d . . . . .
H7 H 0.109821 0.488078 0.434642 0.050 Uiso 1 1 calc R U . . .
C8 C 0.1613(6) 0.3871(4) 0.5972(10) 0.0460(15) Uani 1 1 d . . . . .
H8 H 0.083075 0.371416 0.587058 0.055 Uiso 1 1 calc R U . . .
C9 C 0.2587(6) 0.3415(4) 0.7038(10) 0.0459(16) Uani 1 1 d . . . . .
H9 H 0.247656 0.296142 0.773264 0.055 Uiso 1 1 calc R U . . .
C10 C 0.3721(6) 0.3610(4) 0.7111(8) 0.0384(14) Uani 1 1 d . . . . .
H10 H 0.438486 0.328263 0.781766 0.046 Uiso 1 1 calc R U . . .
C11 C 0.5648(5) 0.3152(3) 0.5411(8) 0.0334(13) Uani 1 1 d . . . . .
C12 C 0.6299(6) 0.2534(3) 0.6536(9) 0.0391(14) Uani 1 1 d . . . . .
H12 H 0.695400 0.262848 0.777201 0.047 Uiso 1 1 calc R U . . .
C13 C 0.5993(6) 0.1770(4) 0.5857(10) 0.0492(16) Uani 1 1 d . . . . .
H13 H 0.644666 0.134517 0.662781 0.059 Uiso 1 1 calc R U . . .
C14 C 0.5033(6) 0.1625(4) 0.4064(10) 0.0449(15) Uani 1 1 d . . . . .
H14 H 0.481276 0.110198 0.362915 0.054 Uiso 1 1 calc R U . . .
C15 C 0.4397(6) 0.2245(4) 0.2915(9) 0.0429(15) Uani 1 1 d . . . . .
H15 H 0.375830 0.214840 0.165853 0.052 Uiso 1 1 calc R U . . .
C16 C 0.4685(5) 0.3002(4) 0.3581(8) 0.0371(13) Uani 1 1 d . . . . .
H16 H 0.423039 0.342452 0.279975 0.045 Uiso 1 1 calc R U . . .
N1 N 0.8425(5) 0.5278(3) 0.6948(8) 0.0450(13) Uani 1 1 d . . . . .
N2 N 0.6824(5) 0.6254(3) 0.6692(8) 0.0417(12) Uani 1 1 d . . . . .
N3 N 0.7106(4) 0.4171(3) 0.6381(7) 0.0372(11) Uani 1 1 d . . . . .
N4 N 0.5314(4) 0.5297(3) 0.6393(6) 0.0328(10) Uani 1 1 d . . . . .
S1 S 0.82281(16) 0.62055(9) 0.6980(2) 0.0472(5) Uani 1 1 d . . . . .


_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
C1 N1 1.344(8) . ?
C1 N3 1.360(7) . ?
C1 C2 1.428(8) . ?
C2 N2 1.344(7) . ?
C2 N4 1.363(7) . ?
C3 N3 1.314(8) . ?
C3 C4 1.477(8) . ?
C3 C11 1.481(8) . ?
C4 N4 1.318(7) . ?
C4 C5 1.484(8) . ?
C5 C10 1.394(8) . ?
C5 C6 1.397(8) . ?
C6 C7 1.379(8) . ?
C7 C8 1.385(9) . ?
C8 C9 1.375(10) . ?
C9 C10 1.379(9) . ?
C11 C12 1.379(8) . ?
C11 C16 1.406(8) . ?
C12 C13 1.391(8) . ?
C13 C14 1.386(10) . ?
C14 C15 1.381(9) . ?
C15 C16 1.375(8) . ?
N1 S1 1.603(6) . ?
N2 S1 1.618(6) . ?

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 C1 N3 125.1(5) . . ?
N1 C1 C2 113.1(5) . . ?
N3 C1 C2 121.6(5) . . ?
N2 C2 N4 123.6(5) . . ?
N2 C2 C1 113.6(5) . . ?
N4 C2 C1 122.7(5) . . ?
N3 C3 C4 122.2(5) . . ?
N3 C3 C11 116.7(5) . . ?
C4 C3 C11 121.0(5) . . ?
N4 C4 C3 122.0(5) . . ?
N4 C4 C5 116.3(5) . . ?
C3 C4 C5 121.7(5) . . ?
C10 C5 C6 118.7(5) . . ?
C10 C5 C4 122.6(5) . . ?
C6 C5 C4 118.7(5) . . ?
C7 C6 C5 121.0(5) . . ?
C8 C7 C6 119.2(6) . . ?
C9 C8 C7 120.4(6) . . ?
C8 C9 C10 120.7(6) . . ?
C9 C10 C5 119.9(5) . . ?
C12 C11 C16 119.3(5) . . ?
C12 C11 C3 120.8(5) . . ?
C16 C11 C3 119.8(5) . . ?
C11 C12 C13 119.9(6) . . ?
C14 C13 C12 120.6(6) . . ?
C15 C14 C13 119.6(6) . . ?
C16 C15 C14 120.3(6) . . ?
C15 C16 C11 120.3(5) . . ?
C1 N1 S1 106.2(4) . . ?
C2 N2 S1 105.5(4) . . ?
C3 N3 C1 115.7(5) . . ?
C4 N4 C2 115.1(5) . . ?
N1 S1 N2 101.5(3) . . ?

_refine_diff_density_max         0.406
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.099



####################################################################### 
# 
# 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_rn241119a_1_a
_database_code_depnum_ccdc_archive 'CCDC 2483804'
loop_
_audit_author_name
_audit_author_address
'Akiko Hori'
;Shibaura Institute of Technology
Japan
;
_audit_update_record             
;
2025-08-30 deposited with the CCDC.	2025-12-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H28 N6 S'
_chemical_formula_sum            'C40 H28 N6 S'
_chemical_formula_weight         624.74

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 Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   25.610(12)
_cell_length_b                   7.253(4)
_cell_length_c                   17.715(9)
_cell_angle_alpha                90
_cell_angle_beta                 106.797(17)
_cell_angle_gamma                90
_cell_volume                     3150(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100
_cell_measurement_reflns_used    4656
_cell_measurement_theta_min      2.4922
_cell_measurement_theta_max      24.7790

_exptl_crystal_description       prismatic
_exptl_crystal_colour            red
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_F_000             1304
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.298
_exptl_crystal_size_mid          0.143
_exptl_crystal_size_min          0.116
_exptl_absorpt_coefficient_mu    0.143
_shelx_estimated_absorpt_T_min   0.959
_shelx_estimated_absorpt_T_max   0.984
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Goniometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_reflns_number            29656
_diffrn_reflns_av_unetI/netI     0.0918
_diffrn_reflns_av_R_equivalents  0.1355
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.402
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5551
_reflns_number_gt                3782
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Instrument Service vV6.2.6'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebshle, rev 924)'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0779P)²+2.7685P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.0134(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5551
_refine_ls_number_parameters     425
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1038
_refine_ls_R_factor_gt           0.0672
_refine_ls_wR_factor_ref         0.1929
_refine_ls_wR_factor_gt          0.1623
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
C4 C 0.17492(13) 0.3098(5) 0.37094(19) 0.0281(8) Uani 1 1 d . . . . .
C3 C 0.13535(13) 0.3891(5) 0.30013(19) 0.0265(7) Uani 1 1 d . . . . .
C2 C 0.11773(13) 0.0717(4) 0.36752(19) 0.0275(7) Uani 1 1 d . . . . .
C1 C 0.07735(13) 0.1564(5) 0.30439(19) 0.0277(7) Uani 1 1 d . . . . .
C5 C 0.22608(13) 0.4048(5) 0.41395(19) 0.0288(8) Uani 1 1 d . . . . .
C6 C 0.27351(14) 0.3008(5) 0.4420(2) 0.0318(8) Uani 1 1 d . . . . .
H6 H 0.272333 0.171838 0.432362 0.038 Uiso 1 1 calc R U . . .
C7 C 0.32188(14) 0.3809(5) 0.4834(2) 0.0332(8) Uani 1 1 d . . . . .
H7 H 0.354083 0.308514 0.500080 0.040 Uiso 1 1 calc R U . . .
C8 C 0.32367(13) 0.5679(5) 0.5008(2) 0.0319(8) Uani 1 1 d . . . . .
C9 C 0.27615(14) 0.6722(5) 0.4757(2) 0.0361(9) Uani 1 1 d . . . . .
H9 H 0.276864 0.799684 0.488247 0.043 Uiso 1 1 calc R U . . .
C10 C 0.22800(14) 0.5908(5) 0.4328(2) 0.0341(8) Uani 1 1 d . . . . .
H10 H 0.195778 0.663088 0.415983 0.041 Uiso 1 1 calc R U . . .
C11 C 0.41557(14) 0.5559(5) 0.5957(2) 0.0363(9) Uani 1 1 d . . . . .
C12 C 0.40185(16) 0.4530(6) 0.6535(2) 0.0440(10) Uani 1 1 d . . . . .
H12 H 0.365458 0.453965 0.656663 0.053 Uiso 1 1 calc R U . . .
C13 C 0.44128(17) 0.3493(6) 0.7062(2) 0.0498(11) Uani 1 1 d . . . . .
H13 H 0.431228 0.275868 0.744148 0.060 Uiso 1 1 calc R U . . .
C14 C 0.49483(17) 0.3503(6) 0.7049(2) 0.0502(11) Uani 1 1 d . . . . .
H14 H 0.521804 0.280643 0.742044 0.060 Uiso 1 1 calc R U . . .
C15 C 0.50822(16) 0.4555(6) 0.6480(3) 0.0467(10) Uani 1 1 d . . . . .
H15 H 0.544956 0.458581 0.646314 0.056 Uiso 1 1 calc R U . . .
C16 C 0.46892(15) 0.5563(5) 0.5933(2) 0.0410(9) Uani 1 1 d . . . . .
H16 H 0.478760 0.625856 0.554037 0.049 Uiso 1 1 calc R U . . .
C17 C 0.39025(14) 0.8051(5) 0.4981(2) 0.0350(8) Uani 1 1 d . . . . .
C18 C 0.42052(15) 0.9499(5) 0.5404(2) 0.0418(9) Uani 1 1 d . . . . .
H18 H 0.428576 0.954242 0.596168 0.050 Uiso 1 1 calc R U . . .
C19 C 0.43868(16) 1.0867(5) 0.5006(3) 0.0460(10) Uani 1 1 d . . . . .
H19 H 0.459399 1.185901 0.529360 0.055 Uiso 1 1 calc R U . . .
C20 C 0.42737(16) 1.0828(6) 0.4195(3) 0.0505(11) Uani 1 1 d . . . . .
H20 H 0.440731 1.177459 0.392944 0.061 Uiso 1 1 calc R U . . .
C21 C 0.39627(16) 0.9395(6) 0.3769(3) 0.0497(11) Uani 1 1 d . . . . .
H21 H 0.387585 0.937244 0.321024 0.060 Uiso 1 1 calc R U . . .
C22 C 0.37817(15) 0.8009(5) 0.4162(2) 0.0416(9) Uani 1 1 d . . . . .
H22 H 0.357342 0.702056 0.387322 0.050 Uiso 1 1 calc R U . . .
C23 C 0.14717(13) 0.5549(4) 0.25930(19) 0.0270(7) Uani 1 1 d . . . . .
C24 C 0.10486(13) 0.6754(5) 0.22419(19) 0.0278(8) Uani 1 1 d . . . . .
H24 H 0.069231 0.649720 0.227568 0.033 Uiso 1 1 calc R U . . .
C25 C 0.11327(14) 0.8311(5) 0.1846(2) 0.0311(8) Uani 1 1 d . . . . .
H25 H 0.083797 0.912753 0.162540 0.037 Uiso 1 1 calc R U . . .
C26 C 0.16502(13) 0.8696(5) 0.17678(19) 0.0287(8) Uani 1 1 d . . . . .
C27 C 0.20701(14) 0.7443(5) 0.2088(2) 0.0311(8) Uani 1 1 d . . . . .
H27 H 0.242070 0.764675 0.202152 0.037 Uiso 1 1 calc R U . . .
C28 C 0.19828(14) 0.5917(5) 0.2497(2) 0.0301(8) Uani 1 1 d . . . . .
H28 H 0.227679 0.509812 0.271823 0.036 Uiso 1 1 calc R U . . .
C29 C 0.12728(14) 1.0997(5) 0.07528(19) 0.0304(8) Uani 1 1 d . . . . .
C30 C 0.10240(15) 0.9894(5) 0.0100(2) 0.0367(9) Uani 1 1 d . . . . .
H30 H 0.117089 0.871812 0.004038 0.044 Uiso 1 1 calc R U . . .
C31 C 0.05602(16) 1.0533(5) -0.0460(2) 0.0420(9) Uani 1 1 d . . . . .
H31 H 0.038899 0.978267 -0.090180 0.050 Uiso 1 1 calc R U . . .
C32 C 0.03462(15) 1.2230(6) -0.0384(2) 0.0417(9) Uani 1 1 d . . . . .
H32 H 0.002471 1.264353 -0.076558 0.050 Uiso 1 1 calc R U . . .
C33 C 0.06011(15) 1.3339(5) 0.0251(2) 0.0388(9) Uani 1 1 d . . . . .
H33 H 0.046019 1.453129 0.029747 0.047 Uiso 1 1 calc R U . . .
C34 C 0.10623(15) 1.2714(5) 0.0820(2) 0.0350(8) Uani 1 1 d . . . . .
H34 H 0.123330 1.347653 0.125722 0.042 Uiso 1 1 calc R U . . .
C35 C 0.22052(14) 1.1388(5) 0.1615(2) 0.0313(8) Uani 1 1 d . . . . .
C36 C 0.23333(15) 1.2606(5) 0.1079(2) 0.0348(8) Uani 1 1 d . . . . .
H36 H 0.210810 1.265965 0.054925 0.042 Uiso 1 1 calc R U . . .
C37 C 0.27867(16) 1.3727(5) 0.1322(2) 0.0416(9) Uani 1 1 d . . . . .
H37 H 0.286934 1.454623 0.095436 0.050 Uiso 1 1 calc R U . . .
C38 C 0.31250(15) 1.3686(5) 0.2093(2) 0.0417(9) Uani 1 1 d . . . . .
H38 H 0.343209 1.448071 0.225397 0.050 Uiso 1 1 calc R U . . .
C39 C 0.30059(15) 1.2465(5) 0.2621(2) 0.0386(9) Uani 1 1 d . . . . .
H39 H 0.324010 1.239094 0.314543 0.046 Uiso 1 1 calc R U . . .
C40 C 0.25479(14) 1.1349(5) 0.2391(2) 0.0332(8) Uani 1 1 d . . . . .
H40 H 0.246487 1.054795 0.276508 0.040 Uiso 1 1 calc R U . . .
N4 N 0.16681(11) 0.1501(4) 0.40125(16) 0.0309(7) Uani 1 1 d . . . . .
N3 N 0.08714(11) 0.3130(4) 0.26945(16) 0.0280(6) Uani 1 1 d . . . . .
N5 N 0.37399(11) 0.6578(4) 0.53978(17) 0.0370(7) Uani 1 1 d . . . . .
N6 N 0.17310(11) 1.0291(4) 0.13599(17) 0.0320(7) Uani 1 1 d . . . . .
N2 N 0.10109(12) -0.0866(4) 0.39309(17) 0.0345(7) Uani 1 1 d . . . . .
N1 N 0.02976(11) 0.0651(4) 0.28252(17) 0.0319(7) Uani 1 1 d . . . . .
S1 S 0.03852(4) -0.11282(12) 0.33975(5) 0.0344(3) Uani 1 1 d . . . . .


_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
C4 N4 1.318(4) . ?
C4 C5 1.482(5) . ?
C4 C3 1.482(5) . ?
C3 N3 1.318(4) . ?
C3 C23 1.479(5) . ?
C2 N2 1.348(4) . ?
C2 N4 1.351(4) . ?
C2 C1 1.424(5) . ?
C1 N1 1.342(4) . ?
C1 N3 1.351(4) . ?
C5 C10 1.387(5) . ?
C5 C6 1.394(5) . ?
C6 C7 1.373(5) . ?
C7 C8 1.388(5) . ?
C8 C9 1.392(5) . ?
C8 N5 1.431(4) . ?
C9 C10 1.380(5) . ?
C11 C16 1.380(5) . ?
C11 C12 1.390(5) . ?
C11 N5 1.433(5) . ?
C12 C13 1.383(6) . ?
C13 C14 1.378(6) . ?
C14 C15 1.385(6) . ?
C15 C16 1.387(5) . ?
C17 C18 1.389(5) . ?
C17 C22 1.394(5) . ?
C17 N5 1.428(4) . ?
C18 C19 1.374(6) . ?
C19 C20 1.381(6) . ?
C20 C21 1.392(6) . ?
C21 C22 1.377(5) . ?
C23 C24 1.391(5) . ?
C23 C28 1.394(5) . ?
C24 C25 1.379(5) . ?
C25 C26 1.400(5) . ?
C26 C27 1.397(5) . ?
C26 N6 1.410(4) . ?
C27 C28 1.376(5) . ?
C29 C34 1.376(5) . ?
C29 C30 1.399(5) . ?
C29 N6 1.437(4) . ?
C30 C31 1.389(5) . ?
C31 C32 1.370(6) . ?
C32 C33 1.383(5) . ?
C33 C34 1.389(5) . ?
C35 C40 1.402(5) . ?
C35 C36 1.403(5) . ?
C35 N6 1.412(4) . ?
C36 C37 1.380(5) . ?
C37 C38 1.389(6) . ?
C38 C39 1.386(5) . ?
C39 C40 1.386(5) . ?
N2 S1 1.619(3) . ?
N1 S1 1.616(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 C4 C5 114.8(3) . . ?
N4 C4 C3 122.4(3) . . ?
C5 C4 C3 122.8(3) . . ?
N3 C3 C23 116.0(3) . . ?
N3 C3 C4 121.1(3) . . ?
C23 C3 C4 122.9(3) . . ?
N2 C2 N4 123.6(3) . . ?
N2 C2 C1 113.8(3) . . ?
N4 C2 C1 122.5(3) . . ?
N1 C1 N3 123.8(3) . . ?
N1 C1 C2 114.0(3) . . ?
N3 C1 C2 122.2(3) . . ?
C10 C5 C6 118.3(3) . . ?
C10 C5 C4 122.7(3) . . ?
C6 C5 C4 118.8(3) . . ?
C7 C6 C5 121.4(3) . . ?
C6 C7 C8 119.9(3) . . ?
C7 C8 C9 119.4(3) . . ?
C7 C8 N5 121.3(3) . . ?
C9 C8 N5 119.2(3) . . ?
C10 C9 C8 120.2(3) . . ?
C9 C10 C5 120.8(3) . . ?
C16 C11 C12 119.2(4) . . ?
C16 C11 N5 121.5(3) . . ?
C12 C11 N5 119.4(3) . . ?
C13 C12 C11 119.9(4) . . ?
C14 C13 C12 121.5(4) . . ?
C13 C14 C15 118.2(4) . . ?
C16 C15 C14 121.1(4) . . ?
C11 C16 C15 120.1(4) . . ?
C18 C17 C22 120.0(3) . . ?
C18 C17 N5 119.2(3) . . ?
C22 C17 N5 120.8(3) . . ?
C19 C18 C17 119.2(4) . . ?
C18 C19 C20 121.2(4) . . ?
C19 C20 C21 119.6(4) . . ?
C22 C21 C20 119.7(4) . . ?
C21 C22 C17 120.3(4) . . ?
C24 C23 C28 117.6(3) . . ?
C24 C23 C3 119.1(3) . . ?
C28 C23 C3 123.2(3) . . ?
C25 C24 C23 121.7(3) . . ?
C24 C25 C26 120.3(3) . . ?
C27 C26 C25 118.0(3) . . ?
C27 C26 N6 122.1(3) . . ?
C25 C26 N6 119.8(3) . . ?
C28 C27 C26 120.9(3) . . ?
C27 C28 C23 121.3(3) . . ?
C34 C29 C30 119.5(3) . . ?
C34 C29 N6 120.9(3) . . ?
C30 C29 N6 119.5(3) . . ?
C31 C30 C29 119.4(3) . . ?
C32 C31 C30 120.9(4) . . ?
C31 C32 C33 119.6(3) . . ?
C32 C33 C34 120.2(4) . . ?
C29 C34 C33 120.3(3) . . ?
C40 C35 C36 118.3(3) . . ?
C40 C35 N6 122.6(3) . . ?
C36 C35 N6 119.1(3) . . ?
C37 C36 C35 120.0(3) . . ?
C36 C37 C38 121.6(4) . . ?
C39 C38 C37 118.8(4) . . ?
C38 C39 C40 120.5(4) . . ?
C39 C40 C35 120.9(3) . . ?
C4 N4 C2 115.2(3) . . ?
C3 N3 C1 116.0(3) . . ?
C17 N5 C8 116.6(3) . . ?
C17 N5 C11 118.3(3) . . ?
C8 N5 C11 119.0(3) . . ?
C35 N6 C26 122.6(3) . . ?
C35 N6 C29 118.6(3) . . ?
C26 N6 C29 117.8(3) . . ?
C2 N2 S1 105.0(2) . . ?
C1 N1 S1 105.3(2) . . ?
N1 S1 N2 101.94(15) . . ?

_refine_diff_density_max         0.426
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.077



