# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_a_a
_database_code_depnum_ccdc_archive 'CCDC 2250030'
loop_
_audit_author_name
_audit_author_address
CTP
;SHANGHAI JIAO TONG UNIVERSITY
China
;
_audit_update_record             
;
2023-03-20 deposited with the CCDC.	2023-12-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H28 N6 O4 S2'
_chemical_formula_sum            'C24 H28 N6 O4 S2'
_chemical_formula_weight         528.64

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   4.6081(2)
_cell_length_b                   21.1052(9)
_cell_length_c                   13.2174(5)
_cell_angle_alpha                90
_cell_angle_beta                 98.391(2)
_cell_angle_gamma                90
_cell_volume                     1271.70(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4619
_cell_measurement_theta_min      3.98
_cell_measurement_theta_max      68.42

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_F_000             556
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    2.260
_shelx_estimated_absorpt_T_min   0.686
_shelx_estimated_absorpt_T_max   0.743
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4588
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17061
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_av_R_equivalents  0.0732
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.977
_diffrn_reflns_theta_max         68.562
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2346
_reflns_number_gt                1794
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_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)+(0.0928P)²+1.2968P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2346
_refine_ls_number_parameters     167
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0837
_refine_ls_R_factor_gt           0.0653
_refine_ls_wR_factor_ref         0.1906
_refine_ls_wR_factor_gt          0.1737
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.001
_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
N3 N 0.9408(6) 0.44639(14) 0.7791(2) 0.0444(7) Uani 1 1 d . . . . .
H2 H 0.788(10) 0.442(2) 0.729(3) 0.067 Uiso 1 1 d . U . . .
C3 C 0.5453(7) 0.55374(16) 0.7021(2) 0.0405(7) Uani 1 1 d . . . . .
H3 H 0.438040 0.591482 0.683855 0.049 Uiso 1 1 calc R U . . .
C4 C 0.7890(7) 0.55541(16) 0.7827(2) 0.0417(8) Uani 1 1 d . . . . .
C5 C 0.9743(7) 0.50674(17) 0.8206(2) 0.0424(8) Uani 1 1 d . . . . .
C6 C 1.1856(7) 0.5255(2) 0.9036(3) 0.0522(9) Uani 1 1 d . . . . .
H6 H 1.329404 0.497989 0.938674 0.063 Uiso 1 1 calc R U . . .
C7 C 1.1588(8) 0.5875(2) 0.9272(3) 0.0555(10) Uani 1 1 d . . . . .
H7 H 1.282488 0.608123 0.980982 0.067 Uiso 1 1 calc R U . . .
C8 C 1.1315(7) 0.39734(18) 0.8012(3) 0.0479(8) Uani 1 1 d . . . . .
C9 C 1.2153(9) 0.2902(2) 0.7538(3) 0.0626(11) Uani 1 1 d . . . . .
H9A H 1.421159 0.303120 0.776469 0.075 Uiso 1 1 calc R U . . .
H9B H 1.205199 0.270036 0.685826 0.075 Uiso 1 1 calc R U . . .
C10 C 1.1251(13) 0.2438(2) 0.8275(4) 0.0898(17) Uani 1 1 d . . . . .
H10A H 0.928457 0.228064 0.798142 0.108 Uiso 1 1 calc R U . . .
H10B H 1.261105 0.207402 0.829450 0.108 Uiso 1 1 calc R U . . .
C11 C 1.1111(18) 0.2606(3) 0.9268(4) 0.121(3) Uani 1 1 d . . . . .
H11A H 0.966075 0.295303 0.925350 0.146 Uiso 1 1 calc R U . . .
H11B H 1.304238 0.278490 0.955388 0.146 Uiso 1 1 calc R U . . .
C12 C 1.0335(14) 0.2113(2) 1.0013(4) 0.0888(17) Uani 1 1 d . . . . .
H12A H 1.071579 0.228268 1.070978 0.133 Uiso 1 1 calc R U . . .
H12B H 1.153157 0.173287 0.996638 0.133 Uiso 1 1 calc R U . . .
H12C H 0.825364 0.200266 0.984634 0.133 Uiso 1 1 calc R U . . .
S1 S 0.8809(2) 0.62469(5) 0.85052(7) 0.0541(3) Uani 1 1 d . . . . .
O1 O 1.3596(5) 0.39874(14) 0.8598(2) 0.0592(7) Uani 1 1 d . . . . .
N1 N 0.0973(6) 0.55817(12) 0.54359(19) 0.0395(6) Uani 1 1 d . . . . .
C1 C -0.1282(7) 0.55359(15) 0.4684(2) 0.0396(7) Uani 1 1 d . . . . .
H1 H -0.225804 0.591376 0.443569 0.048 Uiso 1 1 calc R U . . .
O2 O 1.0281(5) 0.34617(12) 0.74549(19) 0.0548(7) Uani 1 1 d . . . . .
N2 N 0.4688(5) 0.50177(12) 0.65384(19) 0.0367(6) Uani 1 1 d . . . . .
C2 C 0.2279(6) 0.50371(14) 0.5756(2) 0.0347(7) 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
N3 C8 1.362(5) . ?
N3 C5 1.387(5) . ?
C3 N2 1.292(4) . ?
C3 C4 1.430(4) . ?
C4 C5 1.382(5) . ?
C4 S1 1.735(3) . ?
C5 C6 1.413(4) . ?
C6 C7 1.353(6) . ?
C7 S1 1.704(4) . ?
C8 O1 1.212(4) . ?
C8 O2 1.354(5) . ?
C9 O2 1.457(5) . ?
C9 C10 1.482(6) . ?
C10 C11 1.370(8) . ?
C11 C12 1.511(7) . ?
N1 C1 1.333(4) . ?
N1 C2 1.337(4) . ?
C1 C2 1.390(4) 3_566 ?
N2 C2 1.403(4) . ?

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
C8 N3 C5 125.6(3) . . ?
N2 C3 C4 121.1(3) . . ?
C5 C4 C3 128.9(3) . . ?
C5 C4 S1 110.3(2) . . ?
C3 C4 S1 120.7(3) . . ?
C4 C5 N3 120.8(3) . . ?
C4 C5 C6 113.1(3) . . ?
N3 C5 C6 126.1(3) . . ?
C7 C6 C5 112.0(3) . . ?
C6 C7 S1 113.2(3) . . ?
O1 C8 O2 124.8(3) . . ?
O1 C8 N3 126.2(4) . . ?
O2 C8 N3 108.9(3) . . ?
O2 C9 C10 111.4(3) . . ?
C11 C10 C9 121.1(5) . . ?
C10 C11 C12 119.7(6) . . ?
C7 S1 C4 91.40(18) . . ?
C1 N1 C2 116.1(3) . . ?
N1 C1 C2 123.3(3) . 3_566 ?
C8 O2 C9 116.6(3) . . ?
C3 N2 C2 118.0(3) . . ?
N1 C2 C1 120.6(3) . 3_566 ?
N1 C2 N2 122.0(3) . . ?
C1 C2 N2 117.4(3) 3_566 . ?

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 C3 C4 C5 0.5(5) . . . . ?
N2 C3 C4 S1 -177.4(2) . . . . ?
C3 C4 C5 N3 1.2(5) . . . . ?
S1 C4 C5 N3 179.3(2) . . . . ?
C3 C4 C5 C6 -177.8(3) . . . . ?
S1 C4 C5 C6 0.3(4) . . . . ?
C8 N3 C5 C4 171.0(3) . . . . ?
C8 N3 C5 C6 -10.1(5) . . . . ?
C4 C5 C6 C7 -0.1(4) . . . . ?
N3 C5 C6 C7 -179.0(3) . . . . ?
C5 C6 C7 S1 -0.1(4) . . . . ?
C5 N3 C8 O1 -0.5(6) . . . . ?
C5 N3 C8 O2 -179.4(3) . . . . ?
O2 C9 C10 C11 -56.9(8) . . . . ?
C9 C10 C11 C12 -176.8(5) . . . . ?
C6 C7 S1 C4 0.2(3) . . . . ?
C5 C4 S1 C7 -0.3(3) . . . . ?
C3 C4 S1 C7 178.0(3) . . . . ?
C2 N1 C1 C2 0.2(5) . . . 3_566 ?
O1 C8 O2 C9 -3.3(5) . . . . ?
N3 C8 O2 C9 175.7(3) . . . . ?
C10 C9 O2 C8 98.0(5) . . . . ?
C4 C3 N2 C2 -179.9(3) . . . . ?
C1 N1 C2 C1 -0.2(5) . . . 3_566 ?
C1 N1 C2 N2 179.7(3) . . . . ?
C3 N2 C2 N1 6.8(4) . . . . ?
C3 N2 C2 C1 -173.3(3) . . . 3_566 ?

_refine_diff_density_max         0.772
_refine_diff_density_min         -0.629
_refine_diff_density_rms         0.068



####################################################################### 
# 
# 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_t_a
_database_code_depnum_ccdc_archive 'CCDC 2253214'
loop_
_audit_author_name
_audit_author_address
'Bo Zhang'
;SHANGHAI JIAO TONG UNIVERSITY
China
;
_audit_update_record             
;
2023-03-31 deposited with the CCDC.	2023-12-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H30 N4 O4 S2'
_chemical_formula_sum            'C26 H30 N4 O4 S2'
_chemical_formula_weight         526.66

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/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'
'-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                   19.267(3)
_cell_length_b                   11.683(2)
_cell_length_c                   13.325(3)
_cell_angle_alpha                90
_cell_angle_beta                 116.908(8)
_cell_angle_gamma                90
_cell_volume                     2674.5(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    228(2)
_cell_measurement_reflns_used    9787
_cell_measurement_theta_min      3.72
_cell_measurement_theta_max      68.44

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_F_000             1112
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    2.124
_shelx_estimated_absorpt_T_min   0.676
_shelx_estimated_absorpt_T_max   0.741
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5286
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      228(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18014
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         4.577
_diffrn_reflns_theta_max         69.064
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             2459
_reflns_number_gt                2091
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_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)+(0.0970P)²+5.8727P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2459
_refine_ls_number_parameters     167
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0713
_refine_ls_wR_factor_ref         0.2026
_refine_ls_wR_factor_gt          0.1932
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_restrained_S_all      1.150
_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
S1 S 0.44231(5) 1.05187(7) 0.33350(8) 0.0524(3) Uani 1 1 d . . . . .
O1 O 0.32016(14) 0.6451(2) 0.3220(2) 0.0618(7) Uani 1 1 d . . . . .
N1 N 0.43902(16) 0.7200(3) 0.3569(3) 0.0515(7) Uani 1 1 d . . . . .
H3 H 0.488(3) 0.704(4) 0.378(4) 0.077 Uiso 1 1 d . U . . .
C1 C 0.3499(2) 1.0022(3) 0.2900(3) 0.0561(9) Uani 1 1 d . . . . .
H1 H 0.305841 1.049829 0.263513 0.067 Uiso 1 1 calc R U . . .
O2 O 0.42695(17) 0.5346(2) 0.3663(3) 0.0745(9) Uani 1 1 d . . . . .
N2 N 0.59027(14) 0.7934(2) 0.4249(2) 0.0425(6) Uani 1 1 d . . . . .
C2 C 0.34676(19) 0.8873(3) 0.2977(3) 0.0528(9) Uani 1 1 d . . . . .
H2 H 0.300402 0.845962 0.276891 0.063 Uiso 1 1 calc R U . . .
C3 C 0.42166(17) 0.8360(3) 0.3409(3) 0.0436(7) Uani 1 1 d . . . . .
C4 C 0.48005(18) 0.9156(3) 0.3647(3) 0.0415(7) Uani 1 1 d . . . . .
C5 C 0.56225(17) 0.8946(3) 0.4047(3) 0.0422(7) Uani 1 1 d . . . . .
H5 H 0.595869 0.956970 0.416168 0.051 Uiso 1 1 calc R U . . .
C6 C 0.67111(16) 0.7759(3) 0.4642(2) 0.0399(7) Uani 1 1 d . . . . .
C7 C 0.69377(17) 0.6696(3) 0.4425(3) 0.0457(7) Uani 1 1 d . . . . .
H7 H 0.655646 0.613953 0.403998 0.055 Uiso 1 1 calc R U . . .
C8 C 0.77128(18) 0.6439(3) 0.4764(3) 0.0460(7) Uani 1 1 d . . . . .
H8 H 0.785150 0.572006 0.459221 0.055 Uiso 1 1 calc R U . . .
C9 C 0.38811(19) 0.6343(3) 0.3458(3) 0.0520(8) Uani 1 1 d . . . . .
C10 C 0.3844(3) 0.4330(4) 0.3686(5) 0.0828(14) Uani 1 1 d . . . . .
H10A H 0.412866 0.394017 0.441022 0.099 Uiso 1 1 calc R U . . .
H10B H 0.333365 0.455336 0.361445 0.099 Uiso 1 1 calc R U . . .
C11 C 0.3742(5) 0.3562(6) 0.2798(8) 0.142(3) Uani 1 1 d D U . . .
H11A H 0.406840 0.291079 0.320479 0.170 Uiso 1 1 calc R U . . .
H11B H 0.320585 0.329557 0.254307 0.170 Uiso 1 1 calc R U . . .
C12 C 0.3810(10) 0.3569(7) 0.1863(9) 0.251(8) Uani 1 1 d D U . . .
H12A H 0.436104 0.373584 0.210579 0.301 Uiso 1 1 calc R U . . .
H12B H 0.352790 0.425789 0.146748 0.301 Uiso 1 1 calc R U . . .
C13 C 0.3615(5) 0.2721(8) 0.0978(6) 0.154(3) Uani 1 1 d . . . . .
H13A H 0.408653 0.246565 0.095535 0.231 Uiso 1 1 calc R U . . .
H13B H 0.326672 0.305856 0.025907 0.231 Uiso 1 1 calc R U . . .
H13C H 0.336098 0.207339 0.112841 0.231 Uiso 1 1 calc R U . . .


_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 1.705(4) . ?
S1 C4 1.721(3) . ?
O1 C9 1.206(4) . ?
N1 C9 1.362(4) . ?
N1 C3 1.389(4) . ?
C1 C2 1.350(6) . ?
O2 C9 1.344(4) . ?
O2 C10 1.451(5) . ?
N2 C5 1.277(4) . ?
N2 C6 1.416(4) . ?
C2 C3 1.422(4) . ?
C3 C4 1.381(5) . ?
C4 C5 1.445(4) . ?
C6 C7 1.389(5) . ?
C6 C8 1.394(4) 7_666 ?
C7 C8 1.383(4) . ?
C10 C11 1.426(8) . ?
C11 C12 1.310(10) . ?
C12 C13 1.453(11) . ?

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 91.68(17) . . ?
C9 N1 C3 126.1(3) . . ?
C2 C1 S1 112.9(3) . . ?
C9 O2 C10 116.5(3) . . ?
C5 N2 C6 120.1(3) . . ?
C1 C2 C3 112.2(3) . . ?
C4 C3 N1 120.5(3) . . ?
C4 C3 C2 112.4(3) . . ?
N1 C3 C2 127.1(3) . . ?
C3 C4 C5 127.9(3) . . ?
C3 C4 S1 110.9(2) . . ?
C5 C4 S1 121.2(2) . . ?
N2 C5 C4 121.5(3) . . ?
C7 C6 C8 118.4(3) . 7_666 ?
C7 C6 N2 116.7(3) . . ?
C8 C6 N2 124.9(3) 7_666 . ?
C8 C7 C6 121.4(3) . . ?
C7 C8 C6 120.2(3) . 7_666 ?
O1 C9 O2 125.6(3) . . ?
O1 C9 N1 126.4(3) . . ?
O2 C9 N1 107.9(3) . . ?
C11 C10 O2 111.4(5) . . ?
C12 C11 C10 138.5(7) . . ?
C11 C12 C13 131.8(8) . . ?

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 -0.4(3) . . . . ?
S1 C1 C2 C3 0.3(4) . . . . ?
C9 N1 C3 C4 174.1(3) . . . . ?
C9 N1 C3 C2 -7.8(6) . . . . ?
C1 C2 C3 C4 -0.1(4) . . . . ?
C1 C2 C3 N1 -178.4(3) . . . . ?
N1 C3 C4 C5 1.4(5) . . . . ?
C2 C3 C4 C5 -177.0(3) . . . . ?
N1 C3 C4 S1 178.2(3) . . . . ?
C2 C3 C4 S1 -0.2(4) . . . . ?
C1 S1 C4 C3 0.3(3) . . . . ?
C1 S1 C4 C5 177.4(3) . . . . ?
C6 N2 C5 C4 -179.9(3) . . . . ?
C3 C4 C5 N2 -1.4(5) . . . . ?
S1 C4 C5 N2 -177.9(2) . . . . ?
C5 N2 C6 C7 -155.1(3) . . . . ?
C5 N2 C6 C8 25.9(5) . . . 7_666 ?
C8 C6 C7 C8 -1.5(5) 7_666 . . . ?
N2 C6 C7 C8 179.5(3) . . . . ?
C6 C7 C8 C6 1.5(5) . . . 7_666 ?
C10 O2 C9 O1 -5.1(6) . . . . ?
C10 O2 C9 N1 174.7(4) . . . . ?
C3 N1 C9 O1 -1.3(6) . . . . ?
C3 N1 C9 O2 178.9(3) . . . . ?
C9 O2 C10 C11 115.4(6) . . . . ?
O2 C10 C11 C12 -13.7(19) . . . . ?
C10 C11 C12 C13 -173.8(11) . . . . ?

_refine_diff_density_max         0.908
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.062



