# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 2294202'
loop_
_audit_author_name
_audit_author_address
liuyumin
;Beijing Normal University
China
;
_audit_update_record             
;
2023-09-11 deposited with the CCDC.	2023-10-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H14 N4 O5 S'
_chemical_formula_weight         326.33

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   6.3170(3)
_cell_length_b                   7.5049(3)
_cell_length_c                   14.8224(6)
_cell_angle_alpha                83.146(4)
_cell_angle_beta                 86.844(3)
_cell_angle_gamma                85.971(4)
_cell_volume                     695.19(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_F_000             340
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    2.379
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7923
_diffrn_reflns_av_unetI/netI     0.0547
_diffrn_reflns_av_R_equivalents  0.0728
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         5.951
_diffrn_reflns_theta_max         76.588
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             2753
_reflns_number_gt                2426
_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    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2753
_refine_ls_number_parameters     200
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0723
_refine_ls_wR_factor_ref         0.2281
_refine_ls_wR_factor_gt          0.2226
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_restrained_S_all      0.995
_refine_ls_shift/su_max          0.002
_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 0.1952(4) 0.4095(3) 0.24652(17) 0.0171(6) Uani 1 1 d . . . . .
C2 C 0.4033(4) 0.2998(3) 0.24891(18) 0.0182(6) Uani 1 1 d . . . . .
C3 C 0.5493(4) 0.2711(4) 0.17771(18) 0.0204(6) Uani 1 1 d . . . . .
H3 H 0.523878 0.320787 0.118462 0.025 Uiso 1 1 calc R U . . .
C4 C 0.7342(4) 0.1662(4) 0.19760(19) 0.0223(6) Uani 1 1 d . . . . .
H4A H 0.833859 0.144801 0.150920 0.027 Uiso 1 1 calc R U . . .
C5 C 0.7731(4) 0.0924(4) 0.28632(19) 0.0212(6) Uani 1 1 d . . . . .
H5 H 0.898426 0.022627 0.297761 0.025 Uiso 1 1 calc R U . . .
C6 C 0.6284(4) 0.1207(4) 0.35820(18) 0.0199(6) Uani 1 1 d . . . . .
H6 H 0.653577 0.071731 0.417572 0.024 Uiso 1 1 calc R U . . .
C7 C 0.4441(4) 0.2261(4) 0.33670(18) 0.0189(6) Uani 1 1 d . . . . .
C8 C 0.6236(4) 0.6954(4) 0.25506(18) 0.0183(6) Uani 1 1 d . . . . .
C9 C 0.3373(4) 0.8440(4) 0.16502(19) 0.0202(6) Uani 1 1 d . . . . .
C10 C 0.4743(4) 0.8204(4) 0.08596(18) 0.0210(6) Uani 1 1 d . . . . .
H10 H 0.425141 0.858826 0.028424 0.025 Uiso 1 1 calc R U . . .
C11 C 0.6734(4) 0.7432(4) 0.09392(18) 0.0206(6) Uani 1 1 d . . . . .
C12 C 0.8293(5) 0.7213(4) 0.01624(18) 0.0258(7) Uani 1 1 d . . . . .
H12A H 0.834344 0.599515 0.002029 0.039 Uiso 1 1 calc R U . . .
H12B H 0.967402 0.748614 0.032523 0.039 Uiso 1 1 calc R U . . .
H12C H 0.786590 0.801598 -0.035861 0.039 Uiso 1 1 calc R U . . .
N1 N 0.0947(4) 0.4146(3) 0.32853(15) 0.0190(5) Uani 1 1 d . . . . .
N2 N 0.6959(4) 0.6324(3) 0.33462(15) 0.0207(5) Uani 1 1 d . . . . .
H2A H 0.821783 0.581106 0.338124 0.025 Uiso 1 1 calc R U . . .
H2B H 0.617575 0.642363 0.383298 0.025 Uiso 1 1 calc R U . . .
N3 N 0.7450(4) 0.6804(3) 0.17870(15) 0.0181(5) Uani 1 1 d . . . . .
H3A H 0.871226 0.630131 0.182876 0.022 Uiso 1 1 calc R U . . .
N4 N 0.4278(4) 0.7778(3) 0.24760(15) 0.0188(5) Uani 1 1 d . . . . .
H4 H 0.353169 0.790613 0.296968 0.023 Uiso 1 1 calc R U . . .
O1 O 0.2981(3) 0.4151(2) 0.46966(12) 0.0222(5) Uani 1 1 d . . . . .
O2 O 0.1152(3) 0.1493(3) 0.45108(13) 0.0239(5) Uani 1 1 d . . . . .
O3 O 0.1251(3) 0.4884(3) 0.17398(12) 0.0221(5) Uani 1 1 d . . . . .
O4 O 0.1576(3) 0.9156(3) 0.16584(13) 0.0256(5) Uani 1 1 d . . . . .
O5 O 0.2589(3) 0.7889(3) 0.41915(14) 0.0282(5) Uani 1 1 d . . . . .
H5A H 0.211445 0.838488 0.461202 0.034 Uiso 1 1 d R U . . .
H5B H 0.248845 0.682388 0.448102 0.034 Uiso 1 1 d R U . . .
S1 S 0.22871(9) 0.29886(8) 0.40750(4) 0.0174(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
C1 N1 1.343(3) . ?
C1 O3 1.251(3) . ?
C1 C2 1.501(4) . ?
C2 C3 1.389(4) . ?
C2 C7 1.382(4) . ?
C3 C4 1.387(4) . ?
C4 C5 1.392(4) . ?
C5 C6 1.391(4) . ?
C6 C7 1.390(4) . ?
C7 S1 1.768(3) . ?
C8 N3 1.344(4) . ?
C8 N2 1.311(3) . ?
C8 N4 1.347(4) . ?
C9 O4 1.221(3) . ?
C9 N4 1.401(3) . ?
C9 C10 1.439(4) . ?
C10 C11 1.352(4) . ?
C11 N3 1.377(3) . ?
C11 C12 1.490(4) . ?
N1 S1 1.614(2) . ?
O1 S1 1.4466(18) . ?
O2 S1 1.4420(19) . ?

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 O3 124.1(2) . . ?
N1 C1 C2 113.8(2) . . ?
O3 C1 C2 122.1(2) . . ?
C3 C2 C7 120.3(3) . . ?
C3 C2 C1 128.8(2) . . ?
C7 C2 C1 110.9(2) . . ?
C2 C3 C4 118.0(2) . . ?
C3 C4 C5 121.1(3) . . ?
C6 C5 C4 121.4(2) . . ?
C7 C6 C5 116.6(2) . . ?
C6 C7 C2 122.6(3) . . ?
C6 C7 S1 130.5(2) . . ?
C2 C7 S1 106.9(2) . . ?
N3 C8 N2 120.4(3) . . ?
N3 C8 N4 118.4(2) . . ?
N2 C8 N4 121.3(3) . . ?
O4 C9 N4 119.3(2) . . ?
O4 C9 C10 126.6(3) . . ?
N4 C9 C10 114.1(2) . . ?
C11 C10 C9 121.1(3) . . ?
C10 C11 N3 119.8(3) . . ?
C10 C11 C12 124.7(3) . . ?
N3 C11 C12 115.4(2) . . ?
C1 N1 S1 111.34(19) . . ?
C8 N3 C11 122.0(2) . . ?
C8 N4 C9 124.6(2) . . ?
O1 S1 O2 114.16(11) . . ?
O1 S1 N1 110.42(11) . . ?
O2 S1 N1 111.72(12) . . ?
O1 S1 C7 110.74(12) . . ?
O2 S1 C7 111.44(12) . . ?
N1 S1 C7 97.12(12) . . ?

_refine_diff_density_max         0.842
_refine_diff_density_min         -0.831
_refine_diff_density_rms         0.156



####################################################################### 
# 
# 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_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2294203'
loop_
_audit_author_name
_audit_author_address
liuyumin
;Beijing Normal University
China
;
_audit_update_record             
;
2023-09-11 deposited with the CCDC.	2023-10-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H14 N4 O5 S'
_chemical_formula_weight         326.33

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                   9.1474(2)
_cell_length_b                   10.7444(2)
_cell_length_c                   28.9847(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.084(2)
_cell_angle_gamma                90
_cell_volume                     2846.83(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_F_000             1360
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    2.324
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36203
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_av_R_equivalents  0.0810
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         4.389
_diffrn_reflns_theta_max         76.449
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5873
_reflns_number_gt                5623
_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    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0760P)²+45.0585P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5873
_refine_ls_number_parameters     399
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1110
_refine_ls_R_factor_gt           0.1094
_refine_ls_wR_factor_ref         0.2900
_refine_ls_wR_factor_gt          0.2894
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_restrained_S_all      1.097
_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 0.1388(7) 0.2231(6) 0.1270(2) 0.0209(13) Uani 1 1 d . . . . .
C2 C 0.1565(7) 0.2295(6) 0.1786(2) 0.0214(13) Uani 1 1 d . . . . .
C3 C 0.2396(8) 0.3120(7) 0.2053(2) 0.0270(14) Uani 1 1 d . . . . .
H3 H 0.292459 0.375350 0.191713 0.032 Uiso 1 1 calc R U . . .
C4 C 0.2413(8) 0.2972(7) 0.2529(3) 0.0301(15) Uani 1 1 d . . . . .
H4 H 0.298875 0.349585 0.271541 0.036 Uiso 1 1 calc R U . . .
C5 C 0.1582(8) 0.2051(7) 0.2732(2) 0.0287(15) Uani 1 1 d . . . . .
H5 H 0.159861 0.198109 0.305226 0.034 Uiso 1 1 calc R U . . .
C6 C 0.0728(8) 0.1233(7) 0.2466(2) 0.0261(14) Uani 1 1 d . . . . .
H6 H 0.017065 0.061544 0.260055 0.031 Uiso 1 1 calc R U . . .
C7 C 0.0747(7) 0.1382(6) 0.1995(2) 0.0221(13) Uani 1 1 d . . . . .
C8 C 0.5322(7) 0.1704(6) 0.1323(2) 0.0204(13) Uani 1 1 d . . . . .
C9 C 0.5552(7) 0.1476(6) 0.1828(2) 0.0205(13) Uani 1 1 d . . . . .
C10 C 0.5088(7) 0.0474(6) 0.2087(2) 0.0242(14) Uani 1 1 d . . . . .
H10 H 0.450324 -0.014742 0.195419 0.029 Uiso 1 1 calc R U . . .
C11 C 0.5531(8) 0.0432(7) 0.2552(2) 0.0265(14) Uani 1 1 d . . . . .
H11 H 0.524207 -0.023400 0.273249 0.032 Uiso 1 1 calc R U . . .
C12 C 0.6390(8) 0.1358(7) 0.2750(2) 0.0276(15) Uani 1 1 d . . . . .
H12 H 0.667769 0.129818 0.306075 0.033 Uiso 1 1 calc R U . . .
C13 C 0.6839(7) 0.2388(7) 0.2494(2) 0.0252(14) Uani 1 1 d . . . . .
H13 H 0.740309 0.302245 0.262717 0.030 Uiso 1 1 calc R U . . .
C14 C 0.6396(7) 0.2408(6) 0.2033(2) 0.0197(12) Uani 1 1 d . . . . .
C15 C 0.4929(7) 0.2523(6) 0.9969(2) 0.0197(12) Uani 1 1 d . . . . .
C16 C 0.3368(7) 0.0733(6) 0.9940(2) 0.0216(13) Uani 1 1 d . . . . .
C17 C 0.3119(7) 0.0948(6) 0.9457(2) 0.0231(13) Uani 1 1 d . . . . .
H17 H 0.250077 0.042681 0.928379 0.028 Uiso 1 1 calc R U . . .
C18 C 0.3790(7) 0.1917(6) 0.9254(2) 0.0214(13) Uani 1 1 d . . . . .
C19 C 0.3677(8) 0.2204(7) 0.8750(2) 0.0252(14) Uani 1 1 d . . . . .
H19A H 0.459948 0.204436 0.861440 0.038 Uiso 1 1 calc R U . . .
H19B H 0.342042 0.306395 0.870765 0.038 Uiso 1 1 calc R U . . .
H19C H 0.293647 0.168900 0.860485 0.038 Uiso 1 1 calc R U . . .
C20 C -0.0069(7) 0.2500(6) 0.9949(2) 0.0205(12) Uani 1 1 d . . . . .
C21 C 0.1662(7) 0.4178(6) 0.9916(2) 0.0218(13) Uani 1 1 d . . . . .
C22 C 0.1128(8) 0.4420(6) 0.9452(2) 0.0242(14) Uani 1 1 d . . . . .
H22 H 0.153246 0.505921 0.928198 0.029 Uiso 1 1 calc R U . . .
C23 C 0.0042(7) 0.3720(6) 0.9265(2) 0.0229(13) Uani 1 1 d . . . . .
C24 C -0.0602(8) 0.3884(7) 0.8788(2) 0.0261(14) Uani 1 1 d . . . . .
H24A H -0.012511 0.456372 0.863952 0.039 Uiso 1 1 calc R U . . .
H24B H -0.162851 0.405880 0.880305 0.039 Uiso 1 1 calc R U . . .
H24C H -0.046702 0.313519 0.861358 0.039 Uiso 1 1 calc R U . . .
N1 N 0.0576(6) 0.1258(5) 0.11173(18) 0.0212(11) Uani 1 1 d . . . . .
N2 N 0.5950(6) 0.2753(5) 0.11750(18) 0.0219(11) Uani 1 1 d . . . . .
N3 N 0.5838(6) 0.3232(5) 1.02099(17) 0.0220(11) Uani 1 1 d . . . . .
H3A H 0.628901 0.382799 1.007724 0.026 Uiso 1 1 calc R U . . .
H3B H 0.598276 0.310178 1.050071 0.026 Uiso 1 1 calc R U . . .
N4 N 0.4245(6) 0.1578(5) 1.01762(18) 0.0200(11) Uani 1 1 d . . . . .
H4A H 0.436051 0.149809 1.047050 0.024 Uiso 1 1 calc R U . . .
N5 N 0.4677(6) 0.2700(5) 0.95154(17) 0.0193(11) Uani 1 1 d . . . . .
H5A H 0.508209 0.332152 0.938360 0.023 Uiso 1 1 calc R U . . .
N6 N -0.0635(7) 0.1592(5) 1.01875(19) 0.0284(13) Uani 1 1 d . . . . .
H6A H -0.132717 0.114345 1.006648 0.034 Uiso 1 1 calc R U . . .
H6B H -0.031413 0.144541 1.046476 0.034 Uiso 1 1 calc R U . . .
N7 N 0.1019(6) 0.3194(5) 1.01398(18) 0.0192(11) Uani 1 1 d . . . . .
H7 H 0.132982 0.301729 1.041557 0.023 Uiso 1 1 calc R U . . .
N8 N -0.0543(6) 0.2756(5) 0.95147(17) 0.0205(11) Uani 1 1 d . . . . .
H8 H -0.122792 0.230858 0.938920 0.025 Uiso 1 1 calc R U . . .
O1 O -0.1621(5) 0.0459(4) 0.15392(16) 0.0266(10) Uani 1 1 d . . . . .
O2 O 0.0614(5) -0.0768(4) 0.15666(16) 0.0262(10) Uani 1 1 d . . . . .
O3 O 0.1951(5) 0.3015(4) 0.10120(15) 0.0246(10) Uani 1 1 d . . . . .
O4 O 0.8316(6) 0.3637(5) 0.15344(16) 0.0276(11) Uani 1 1 d . . . . .
O5 O 0.5987(6) 0.4650(4) 0.16834(16) 0.0279(11) Uani 1 1 d . . . . .
O6 O 0.4612(5) 0.0972(4) 0.10664(15) 0.0242(10) Uani 1 1 d . . . . .
O7 O 0.2863(6) -0.0147(5) 1.01602(16) 0.0292(11) Uani 1 1 d . . . . .
O8 O 0.2634(6) 0.4770(5) 1.01268(17) 0.0312(12) Uani 1 1 d . . . . .
O9 O 0.2695(5) 0.8493(4) 0.09710(16) 0.0245(10) Uani 1 1 d D . . . .
H9A H 0.296639 0.911968 0.078741 0.029 Uiso 1 1 d DR U . . .
H9B H 0.219172 0.883715 0.122021 0.029 Uiso 1 1 d DR U . . .
O10 O 0.5916(5) 0.4582(4) 0.90397(17) 0.0281(11) Uani 1 1 d D . . . .
H10A H 0.646484 0.519232 0.918332 0.034 Uiso 1 1 d R U . . .
H10B H 0.528505 0.494131 0.883573 0.034 Uiso 1 1 d DR U . . .
S1 S -0.00443(17) 0.04681(14) 0.15456(5) 0.0200(4) Uani 1 1 d . . . . .
S2 S 0.67578(17) 0.34967(14) 0.15974(5) 0.0201(4) 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 O3 1.251(8) . ?
C1 N1 1.348(8) . ?
C1 C2 1.498(9) . ?
C2 C3 1.385(9) . ?
C2 C7 1.387(9) . ?
C3 C4 1.391(10) . ?
C4 C5 1.391(11) . ?
C5 C6 1.391(10) . ?
C6 C7 1.377(9) . ?
C7 S1 1.765(7) . ?
C8 O6 1.248(8) . ?
C8 N2 1.343(8) . ?
C8 C9 1.492(8) . ?
C9 C14 1.385(9) . ?
C9 C10 1.386(9) . ?
C10 C11 1.396(9) . ?
C11 C12 1.381(10) . ?
C12 C13 1.402(10) . ?
C13 C14 1.383(9) . ?
C14 S2 1.761(6) . ?
C15 N3 1.311(8) . ?
C15 N5 1.340(8) . ?
C15 N4 1.346(8) . ?
C16 O7 1.239(8) . ?
C16 N4 1.377(8) . ?
C16 C17 1.429(9) . ?
C17 C18 1.354(9) . ?
C18 N5 1.377(8) . ?
C18 C19 1.492(8) . ?
C20 N6 1.313(8) . ?
C20 N8 1.345(8) . ?
C20 N7 1.346(8) . ?
C21 O8 1.237(8) . ?
C21 N7 1.383(8) . ?
C21 C22 1.437(9) . ?
C22 C23 1.345(10) . ?
C23 N8 1.383(8) . ?
C23 C24 1.494(9) . ?
N1 S1 1.623(5) . ?
N2 S2 1.618(5) . ?
O1 S1 1.442(5) . ?
O2 S1 1.459(5) . ?
O4 S2 1.452(5) . ?
O5 S2 1.452(5) . ?

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
O3 C1 N1 124.0(6) . . ?
O3 C1 C2 122.3(6) . . ?
N1 C1 C2 113.7(6) . . ?
C3 C2 C7 120.2(6) . . ?
C3 C2 C1 128.6(6) . . ?
C7 C2 C1 111.3(6) . . ?
C2 C3 C4 117.9(7) . . ?
C5 C4 C3 121.0(7) . . ?
C6 C5 C4 121.3(6) . . ?
C7 C6 C5 116.7(7) . . ?
C6 C7 C2 122.9(6) . . ?
C6 C7 S1 130.4(5) . . ?
C2 C7 S1 106.5(5) . . ?
O6 C8 N2 123.9(6) . . ?
O6 C8 C9 122.2(6) . . ?
N2 C8 C9 113.9(5) . . ?
C14 C9 C10 120.5(6) . . ?
C14 C9 C8 111.0(6) . . ?
C10 C9 C8 128.5(6) . . ?
C9 C10 C11 117.6(6) . . ?
C12 C11 C10 121.3(6) . . ?
C11 C12 C13 121.4(6) . . ?
C14 C13 C12 116.3(6) . . ?
C13 C14 C9 122.8(6) . . ?
C13 C14 S2 130.3(5) . . ?
C9 C14 S2 106.8(5) . . ?
N3 C15 N5 121.6(6) . . ?
N3 C15 N4 119.8(6) . . ?
N5 C15 N4 118.6(6) . . ?
O7 C16 N4 117.9(6) . . ?
O7 C16 C17 125.4(6) . . ?
N4 C16 C17 116.7(6) . . ?
C18 C17 C16 119.5(6) . . ?
C17 C18 N5 119.9(6) . . ?
C17 C18 C19 124.6(6) . . ?
N5 C18 C19 115.5(6) . . ?
N6 C20 N8 121.7(6) . . ?
N6 C20 N7 119.7(6) . . ?
N8 C20 N7 118.6(6) . . ?
O8 C21 N7 118.1(6) . . ?
O8 C21 C22 125.7(6) . . ?
N7 C21 C22 116.2(6) . . ?
C23 C22 C21 119.8(6) . . ?
C22 C23 N8 120.1(6) . . ?
C22 C23 C24 124.6(6) . . ?
N8 C23 C24 115.3(6) . . ?
C1 N1 S1 110.9(4) . . ?
C8 N2 S2 111.2(4) . . ?
C15 N4 C16 123.2(5) . . ?
C15 N5 C18 122.0(6) . . ?
C20 N7 C21 123.5(6) . . ?
C20 N8 C23 121.8(6) . . ?
O1 S1 O2 113.9(3) . . ?
O1 S1 N1 111.8(3) . . ?
O2 S1 N1 110.7(3) . . ?
O1 S1 C7 113.4(3) . . ?
O2 S1 C7 108.5(3) . . ?
N1 S1 C7 97.3(3) . . ?
O4 S2 O5 114.7(3) . . ?
O4 S2 N2 112.3(3) . . ?
O5 S2 N2 109.9(3) . . ?
O4 S2 C14 111.7(3) . . ?
O5 S2 C14 109.8(3) . . ?
N2 S2 C14 97.0(3) . . ?

_refine_diff_density_max         1.659
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.149



