# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_SUST_3517_0ma
_database_code_depnum_ccdc_archive 'CCDC 2395028'
loop_
_audit_author_name
_audit_author_address
'SHAUI YANG'
;no
China
;
_audit_update_record             
;
2024-10-31 deposited with the CCDC.	2025-03-10 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         ?
_chemical_formula_sum            'C15 H15 N O2 S'
_chemical_formula_weight         273.34

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'
O O 0.0106 0.0060 '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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_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                   18.433(3)
_cell_length_b                   14.974(2)
_cell_length_c                   4.8692(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1344.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    276(2)
_cell_measurement_reflns_used    3632
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      27.28

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_F_000             576
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.238
_shelx_estimated_absorpt_T_min   0.967
_shelx_estimated_absorpt_T_max   0.972
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      276(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33454
_diffrn_reflns_av_unetI/netI     0.0893
_diffrn_reflns_av_R_equivalents  0.1426
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_theta_min         2.210
_diffrn_reflns_theta_max         27.712
_diffrn_reflns_theta_full        25.242
_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 0.994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3157
_reflns_number_gt                1948
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.786
_reflns_Friedel_fraction_max     0.990
_reflns_Friedel_fraction_full    1.000

_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0550P)²+0.4190P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 591 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   1.07(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3157
_refine_ls_number_parameters     175
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1263
_refine_ls_R_factor_gt           0.0606
_refine_ls_wR_factor_ref         0.1352
_refine_ls_wR_factor_gt          0.1118
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.010
_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 0.4432(3) 0.8304(3) 0.5759(11) 0.0436(14) Uani 1 1 d . . . . .
C2 C 0.4999(4) 0.8920(4) 0.5909(14) 0.0639(19) Uani 1 1 d . . . . .
H2 H 0.490619 0.952735 0.571521 0.077 Uiso 1 1 calc R U . . .
C3 C 0.5692(4) 0.8624(5) 0.6345(18) 0.084(3) Uani 1 1 d . . . . .
H3 H 0.606958 0.902995 0.656425 0.101 Uiso 1 1 calc R U . . .
C4 C 0.5826(3) 0.7727(4) 0.6456(15) 0.0653(19) Uani 1 1 d . . . . .
H4 H 0.630116 0.752597 0.664429 0.078 Uiso 1 1 calc R U . . .
C5 C 0.5270(3) 0.7116(4) 0.6292(13) 0.0475(15) Uani 1 1 d . . . . .
H5 H 0.537591 0.651002 0.639489 0.057 Uiso 1 1 calc R U . . .
C6 C 0.4552(3) 0.7384(3) 0.5977(11) 0.0360(12) Uani 1 1 d . . . . .
C7 C 0.3951(2) 0.6734(3) 0.5575(9) 0.0296(11) Uani 1 1 d . . . . .
C8 C 0.3944(2) 0.5879(3) 0.6788(10) 0.0295(11) Uani 1 1 d . . . . .
C9 C 0.3423(3) 0.5266(3) 0.5922(11) 0.0373(13) Uani 1 1 d . . . . .
C10 C 0.2907(3) 0.5504(3) 0.4000(11) 0.0383(13) Uani 1 1 d . . . . .
H10 H 0.257689 0.507525 0.340985 0.046 Uiso 1 1 calc R U . . .
C11 C 0.2863(3) 0.6357(3) 0.2920(11) 0.0343(12) Uani 1 1 d . . . . .
C12 C 0.3386(2) 0.6968(3) 0.3754(10) 0.0287(11) Uani 1 1 d . . . . .
C13 C 0.4439(3) 0.5630(4) 0.9143(11) 0.0399(13) Uani 1 1 d . . . . .
H13A H 0.416070 0.534799 1.056574 0.060 Uiso 1 1 calc R U . . .
H13B H 0.466447 0.615948 0.985806 0.060 Uiso 1 1 calc R U . . .
H13C H 0.480577 0.522613 0.850130 0.060 Uiso 1 1 calc R U . . .
C14 C 0.3413(3) 0.4325(3) 0.7070(14) 0.0548(17) Uani 1 1 d . . . . .
H14A H 0.388131 0.405656 0.682694 0.082 Uiso 1 1 calc R U . . .
H14B H 0.305412 0.397824 0.611857 0.082 Uiso 1 1 calc R U . . .
H14C H 0.329677 0.434477 0.899107 0.082 Uiso 1 1 calc R U . . .
C15 C 0.2282(3) 0.6607(3) 0.0905(12) 0.0460(15) Uani 1 1 d . . . . .
H15A H 0.195778 0.611211 0.065809 0.069 Uiso 1 1 calc R U . . .
H15B H 0.250017 0.675880 -0.082334 0.069 Uiso 1 1 calc R U . . .
H15C H 0.201632 0.711141 0.159217 0.069 Uiso 1 1 calc R U . . .
N1 N 0.3333(2) 0.7870(3) 0.2857(9) 0.0373(11) Uani 1 1 d . . . . .
H1 H 0.318727 0.799837 0.122646 0.045 Uiso 1 1 calc R U . . .
O1 O 0.3110(2) 0.8546(3) 0.7398(8) 0.0553(11) Uani 1 1 d . . . . .
O2 O 0.3541(2) 0.9475(2) 0.3593(9) 0.0626(13) Uani 1 1 d . . . . .
S1 S 0.35527(8) 0.86376(8) 0.4985(3) 0.0428(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 C2 1.396(8) . ?
C1 C6 1.399(7) . ?
C1 S1 1.737(6) . ?
C2 C3 1.370(9) . ?
C3 C4 1.366(9) . ?
C4 C5 1.377(7) . ?
C5 C6 1.390(7) . ?
C6 C7 1.487(6) . ?
C7 C8 1.411(6) . ?
C7 C12 1.412(6) . ?
C8 C9 1.394(6) . ?
C8 C13 1.512(7) . ?
C9 C10 1.381(7) . ?
C9 C14 1.516(7) . ?
C10 C11 1.383(7) . ?
C11 C12 1.390(7) . ?
C11 C15 1.500(7) . ?
C12 N1 1.423(6) . ?
N1 S1 1.600(4) . ?
O1 S1 1.437(4) . ?
O2 S1 1.425(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
C2 C1 C6 121.9(5) . . ?
C2 C1 S1 121.3(4) . . ?
C6 C1 S1 116.6(4) . . ?
C3 C2 C1 119.5(6) . . ?
C4 C3 C2 119.6(6) . . ?
C3 C4 C5 121.0(6) . . ?
C4 C5 C6 121.6(5) . . ?
C5 C6 C1 116.3(5) . . ?
C5 C6 C7 122.3(4) . . ?
C1 C6 C7 121.0(4) . . ?
C8 C7 C12 118.8(4) . . ?
C8 C7 C6 123.1(4) . . ?
C12 C7 C6 118.0(4) . . ?
C9 C8 C7 118.5(4) . . ?
C9 C8 C13 118.9(4) . . ?
C7 C8 C13 122.4(4) . . ?
C10 C9 C8 120.7(4) . . ?
C10 C9 C14 118.8(5) . . ?
C8 C9 C14 120.5(5) . . ?
C9 C10 C11 122.4(5) . . ?
C10 C11 C12 117.2(5) . . ?
C10 C11 C15 121.4(5) . . ?
C12 C11 C15 121.4(4) . . ?
C11 C12 C7 122.1(4) . . ?
C11 C12 N1 119.2(4) . . ?
C7 C12 N1 118.6(4) . . ?
C12 N1 S1 117.8(3) . . ?
O2 S1 O1 117.7(3) . . ?
O2 S1 N1 108.7(2) . . ?
O1 S1 N1 108.5(2) . . ?
O2 S1 C1 111.7(3) . . ?
O1 S1 C1 109.0(3) . . ?
N1 S1 C1 99.8(2) . . ?

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
C6 C1 C2 C3 -1.5(10) . . . . ?
S1 C1 C2 C3 -175.7(6) . . . . ?
C1 C2 C3 C4 4.1(12) . . . . ?
C2 C3 C4 C5 -3.7(12) . . . . ?
C3 C4 C5 C6 0.8(10) . . . . ?
C4 C5 C6 C1 1.7(8) . . . . ?
C4 C5 C6 C7 175.1(6) . . . . ?
C2 C1 C6 C5 -1.3(8) . . . . ?
S1 C1 C6 C5 173.1(4) . . . . ?
C2 C1 C6 C7 -174.7(5) . . . . ?
S1 C1 C6 C7 -0.3(7) . . . . ?
C5 C6 C7 C8 33.4(7) . . . . ?
C1 C6 C7 C8 -153.5(5) . . . . ?
C5 C6 C7 C12 -142.4(5) . . . . ?
C1 C6 C7 C12 30.6(7) . . . . ?
C12 C7 C8 C9 6.6(6) . . . . ?
C6 C7 C8 C9 -169.2(5) . . . . ?
C12 C7 C8 C13 -168.3(4) . . . . ?
C6 C7 C8 C13 15.9(7) . . . . ?
C7 C8 C9 C10 -2.5(7) . . . . ?
C13 C8 C9 C10 172.5(5) . . . . ?
C7 C8 C9 C14 177.3(5) . . . . ?
C13 C8 C9 C14 -7.7(7) . . . . ?
C8 C9 C10 C11 -2.4(8) . . . . ?
C14 C9 C10 C11 177.8(5) . . . . ?
C9 C10 C11 C12 2.9(8) . . . . ?
C9 C10 C11 C15 -177.9(5) . . . . ?
C10 C11 C12 C7 1.4(7) . . . . ?
C15 C11 C12 C7 -177.8(5) . . . . ?
C10 C11 C12 N1 -175.4(5) . . . . ?
C15 C11 C12 N1 5.4(7) . . . . ?
C8 C7 C12 C11 -6.1(7) . . . . ?
C6 C7 C12 C11 169.9(5) . . . . ?
C8 C7 C12 N1 170.7(4) . . . . ?
C6 C7 C12 N1 -13.3(6) . . . . ?
C11 C12 N1 S1 142.2(4) . . . . ?
C7 C12 N1 S1 -34.6(6) . . . . ?
C12 N1 S1 O2 173.4(4) . . . . ?
C12 N1 S1 O1 -57.6(4) . . . . ?
C12 N1 S1 C1 56.3(4) . . . . ?
C2 C1 S1 O2 21.7(6) . . . . ?
C6 C1 S1 O2 -152.7(4) . . . . ?
C2 C1 S1 O1 -110.0(5) . . . . ?
C6 C1 S1 O1 75.5(5) . . . . ?
C2 C1 S1 N1 136.4(5) . . . . ?
C6 C1 S1 N1 -38.0(5) . . . . ?

_refine_diff_density_max         0.208
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.054



####################################################################### 
# 
# 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 2395121'
loop_
_audit_author_name
_audit_author_address
'SHAUI YANG'
;no
China
;
_audit_update_record             
;
2024-10-31 deposited with the CCDC.	2025-03-10 downloaded from the CCDC.
;
_audit_creation_date             2024-09-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C13 H11 N O3 S'
_chemical_formula_sum            'C13 H11 N O3 S'
_chemical_formula_weight         261.29
_chemical_melting_point          ?
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'
O O 0.0106 0.0060 '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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   15.049(3)
_cell_length_b                   6.8887(17)
_cell_length_c                   11.412(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1183.0(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2557
_cell_measurement_temperature    293.30
_cell_measurement_theta_max      24.37
_cell_measurement_theta_min      2.71
_shelx_estimated_absorpt_T_max   0.968
_shelx_estimated_absorpt_T_min   0.963
_exptl_absorpt_coefficient_mu    0.272
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6010
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1098 before and 0.0602 after correction.
The Ratio of minimum to maximum transmission is 0.8061.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            10423
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.510
_diffrn_reflns_theta_min         2.707
_diffrn_ambient_temperature      293.30
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           40.0
_diffrn_source_power             1.8
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1025
_reflns_number_total             1463
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.222
_refine_diff_density_min         -0.234
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     114
_refine_ls_number_reflns         1463
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0528
_refine_ls_restrained_S_all      1.124
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0304P)²+0.5829P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1047
_refine_ls_wR_factor_ref         0.1202
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H7C(0.5) H7A(0.5) H7B(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C9(H9), C10(H10), C11(H11), C12(H12)
3.b Idealised Me refined as rotating group:
 C7(H7C,H7A,H7B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.27665(5) 0.750000 0.61425(8) 0.0660(3) Uani 1 2 d S T P . .
O1 O 0.22696(12) 0.5734(4) 0.62526(16) 0.1003(8) Uani 1 1 d . . . . .
O2 O 0.63146(15) 0.750000 0.5861(3) 0.0915(10) Uani 1 2 d S T P . .
N1 N 0.47739(16) 0.750000 0.5676(2) 0.0498(6) Uani 1 2 d S T P . .
C1 C 0.5659(2) 0.750000 0.5261(3) 0.0618(9) Uani 1 2 d S T P . .
C2 C 0.5586(2) 0.750000 0.3984(3) 0.0648(9) Uani 1 2 d S T P . .
H2 H 0.606853 0.750000 0.347549 0.078 Uiso 1 2 calc R U P . .
C3 C 0.4748(2) 0.750000 0.3644(3) 0.0575(8) Uani 1 2 d S T P . .
C4 C 0.4413(4) 0.750000 0.2411(3) 0.0823(13) Uani 1 2 d S T P . .
H4A H 0.4059(18) 0.637(4) 0.223(3) 0.109(11) Uiso 1 1 d . . . . .
H4B H 0.493(3) 0.750000 0.197(4) 0.085(13) Uiso 1 2 d S . P . .
C5 C 0.4185(2) 0.750000 0.4709(3) 0.0502(7) Uani 1 2 d S T P . .
C6 C 0.3298(2) 0.750000 0.4785(3) 0.0570(8) Uani 1 2 d S T P . .
C7 C 0.2642(2) 0.750000 0.3785(3) 0.0850(13) Uani 1 2 d S T P . .
H7C H 0.207752 0.796254 0.405885 0.128 Uiso 0.5 1 calc R U P A -1
H7A H 0.257750 0.620371 0.348861 0.128 Uiso 0.5 1 calc R U P A -1
H7B H 0.285488 0.833375 0.317226 0.128 Uiso 0.5 1 calc R U P A -1
C8 C 0.3623(2) 0.750000 0.7165(3) 0.0558(8) Uani 1 2 d S T P . .
C9 C 0.3355(2) 0.750000 0.8332(3) 0.0755(11) Uani 1 2 d S T P . .
H9 H 0.275210 0.750000 0.851273 0.091 Uiso 1 2 calc R U P . .
C10 C 0.3967(3) 0.750000 0.9213(3) 0.0915(14) Uani 1 2 d S T P . .
H10 H 0.378820 0.750000 0.999302 0.110 Uiso 1 2 calc R U P . .
C11 C 0.4854(3) 0.750000 0.8925(3) 0.0857(13) Uani 1 2 d S T P . .
H11 H 0.527584 0.750000 0.952043 0.103 Uiso 1 2 calc R U P . .
C12 C 0.5132(2) 0.750000 0.7776(3) 0.0667(10) Uani 1 2 d S T P . .
H12 H 0.573661 0.750000 0.760606 0.080 Uiso 1 2 calc R U P . .
C13 C 0.4517(2) 0.750000 0.6865(3) 0.0492(7) Uani 1 2 d S T P . .


_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 O1 1.434(2) 7_575 ?
S1 O1 1.434(2) . ?
S1 C6 1.743(3) . ?
S1 C8 1.739(3) . ?
O2 C1 1.201(4) . ?
N1 C1 1.414(4) . ?
N1 C5 1.416(4) . ?
N1 C13 1.411(4) . ?
C1 C2 1.461(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.319(5) . ?
C3 C4 1.495(5) . ?
C3 C5 1.482(4) . ?
C4 H4A 0.97(3) . ?
C4 H4A 0.97(3) 7_575 ?
C4 H4B 0.93(4) . ?
C5 C6 1.337(4) . ?
C6 C7 1.509(4) . ?
C7 H7C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C8 C9 1.391(4) . ?
C8 C13 1.388(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.364(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.374(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.377(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.392(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
O1 S1 O1 116.1(2) 7_575 . ?
O1 S1 C6 108.50(10) . . ?
O1 S1 C6 108.50(10) 7_575 . ?
O1 S1 C8 109.13(10) 7_575 . ?
O1 S1 C8 109.13(10) . . ?
C8 S1 C6 104.86(15) . . ?
C1 N1 C5 109.2(3) . . ?
C13 N1 C1 125.5(3) . . ?
C13 N1 C5 125.3(2) . . ?
O2 C1 N1 125.6(3) . . ?
O2 C1 C2 129.1(3) . . ?
N1 C1 C2 105.2(3) . . ?
C1 C2 H2 124.3 . . ?
C3 C2 C1 111.5(3) . . ?
C3 C2 H2 124.3 . . ?
C2 C3 C4 126.8(4) . . ?
C2 C3 C5 107.8(3) . . ?
C5 C3 C4 125.4(4) . . ?
C3 C4 H4A 112.8(19) . . ?
C3 C4 H4A 112.8(19) . 7_575 ?
C3 C4 H4B 103(3) . . ?
H4A C4 H4A 107(4) . 7_575 ?
H4A C4 H4B 110(2) . . ?
H4B C4 H4A 110(2) . 7_575 ?
N1 C5 C3 106.3(3) . . ?
C6 C5 N1 125.1(3) . . ?
C6 C5 C3 128.6(3) . . ?
C5 C6 S1 121.0(2) . . ?
C5 C6 C7 127.1(3) . . ?
C7 C6 S1 111.8(2) . . ?
C6 C7 H7C 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7C C7 H7A 109.5 . . ?
H7C C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C9 C8 S1 115.3(3) . . ?
C13 C8 S1 123.5(2) . . ?
C13 C8 C9 121.1(3) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.6(3) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 120.7 . . ?
C9 C10 C11 118.7(4) . . ?
C11 C10 H10 120.7 . . ?
C10 C11 H11 119.2 . . ?
C10 C11 C12 121.5(4) . . ?
C12 C11 H11 119.2 . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.6(3) . . ?
C13 C12 H12 119.7 . . ?
C8 C13 N1 120.2(3) . . ?
C8 C13 C12 117.4(3) . . ?
C12 C13 N1 122.4(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C8 C9 C10 180.000(1) . . . . ?
S1 C8 C13 N1 0.000(1) . . . . ?
S1 C8 C13 C12 180.000(1) . . . . ?
O1 S1 C6 C5 116.50(10) 7_575 . . . ?
O1 S1 C6 C5 -116.50(10) . . . . ?
O1 S1 C6 C7 63.50(10) . . . . ?
O1 S1 C6 C7 -63.50(10) 7_575 . . . ?
O1 S1 C8 C9 -63.93(11) . . . . ?
O1 S1 C8 C9 63.93(11) 7_575 . . . ?
O1 S1 C8 C13 116.07(11) . . . . ?
O1 S1 C8 C13 -116.07(11) 7_575 . . . ?
O2 C1 C2 C3 180.000(1) . . . . ?
N1 C1 C2 C3 0.000(1) . . . . ?
N1 C5 C6 S1 0.000(0) . . . . ?
N1 C5 C6 C7 180.000(0) . . . . ?
C1 N1 C5 C3 0.000(0) . . . . ?
C1 N1 C5 C6 180.000(0) . . . . ?
C1 N1 C13 C8 180.000(1) . . . . ?
C1 N1 C13 C12 0.000(1) . . . . ?
C1 C2 C3 C4 180.000(1) . . . . ?
C1 C2 C3 C5 0.000(0) . . . . ?
C2 C3 C5 N1 0.000(0) . . . . ?
C2 C3 C5 C6 180.000(0) . . . . ?
C3 C5 C6 S1 180.000(0) . . . . ?
C3 C5 C6 C7 0.000(1) . . . . ?
C4 C3 C5 N1 180.000(0) . . . . ?
C4 C3 C5 C6 0.000(1) . . . . ?
C5 N1 C1 O2 180.000(1) . . . . ?
C5 N1 C1 C2 0.000(0) . . . . ?
C5 N1 C13 C8 0.000(1) . . . . ?
C5 N1 C13 C12 180.000(1) . . . . ?
C6 S1 C8 C9 180.000(1) . . . . ?
C6 S1 C8 C13 0.000(0) . . . . ?
C8 S1 C6 C5 0.000(0) . . . . ?
C8 S1 C6 C7 180.000(0) . . . . ?
C8 C9 C10 C11 0.000(1) . . . . ?
C9 C8 C13 N1 180.000(1) . . . . ?
C9 C8 C13 C12 0.000(1) . . . . ?
C9 C10 C11 C12 0.000(1) . . . . ?
C10 C11 C12 C13 0.000(1) . . . . ?
C11 C12 C13 N1 180.000(1) . . . . ?
C11 C12 C13 C8 0.000(1) . . . . ?
C13 N1 C1 O2 0.000(1) . . . . ?
C13 N1 C1 C2 180.000(0) . . . . ?
C13 N1 C5 C3 180.000(0) . . . . ?
C13 N1 C5 C6 0.000(1) . . . . ?
C13 C8 C9 C10 0.000(1) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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 2395093'
loop_
_audit_author_name
_audit_author_address
'SHAUI YANG'
;no
China
;
_audit_update_record             
;
2024-10-31 deposited with the CCDC.	2025-03-10 downloaded from the CCDC.
;
_audit_creation_date             2024-08-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ????1
_chemical_formula_moiety         '2(C30 H32 N2 O2 S2), C6 H14'
_chemical_formula_sum            'C66 H78 N4 O4 S4'
_chemical_formula_weight         1119.56
_chemical_melting_point          ?
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'
O O 0.0106 0.0060 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.3937(16)
_cell_length_b                   12.665(2)
_cell_length_c                   14.285(3)
_cell_angle_alpha                107.715(7)
_cell_angle_beta                 102.575(7)
_cell_angle_gamma                96.844(6)
_cell_volume                     1548.3(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2482
_cell_measurement_temperature    296.20
_cell_measurement_theta_max      25.31
_cell_measurement_theta_min      2.68
_shelx_estimated_absorpt_T_max   0.984
_shelx_estimated_absorpt_T_min   0.980
_exptl_absorpt_coefficient_mu    0.203
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5879
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1613 before and 0.0753 after correction.
The Ratio of minimum to maximum transmission is 0.7885.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             598
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0960
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5408
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.267
_diffrn_ambient_temperature      296.20
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           40.0
_diffrn_source_power             1.8
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3068
_reflns_number_total             5408
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.726
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         5408
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.1646
_refine_ls_R_factor_gt           0.1051
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2784
_refine_ls_wR_factor_ref         0.3333
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.696(6)
 0.304(6)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C32-C31 = C33-C32 = C33-C33_$1
 1.54 with sigma of 0.001
 C24-C23 = C29-C28 = C9-C8 = C14-C13
 1.5 with sigma of 0.01
 C31-C33 = C33_$1-C32
 2.515 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
C33 \\sim C32 \\sim C31: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
Uanis(C31) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C33) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
5.a Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B), C33(H33A,H33B)
5.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), C27(H27), C25(H25), C2(H2A), C3(H3), C4(H4), C5(H5), C20(H20),
  C19(H19), C18(H18), C17(H17), C12(H12), C10(H10)
5.c Fitted hexagon refined as free rotating group:
 C28(C27,C26,C25,C23,C22), C6(C1,C2,C3,C4,C5), C16(C21,C20,C19,C18,C17),
 C13(C12,C11,C10,C8,C7)
5.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C29(H29A,H29B,H29C), C15(H15A,H15B,H15C), C30(H30A,H30B,
 H30C), C9(H9A,H9B,H9C), C24(H24A,H24B,H24C), C31(H31A,H31B,H31C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.85116(17) 0.35106(15) 0.74300(12) 0.0545(5) Uani 1 1 d . . . . .
S2 S 0.63754(18) 0.26599(14) 0.65794(12) 0.0546(5) Uani 1 1 d . . . . .
O2 O 1.1607(5) -0.0594(4) 0.2747(4) 0.0746(15) Uani 1 1 d . . . . .
O1 O 0.3256(5) 0.7481(4) 1.0798(4) 0.0688(14) Uani 1 1 d . . . . .
N1 N 0.6830(5) 0.5108(4) 0.8645(4) 0.0516(13) Uani 1 1 d . . . . .
H1 H 0.683626 0.441879 0.861155 0.062 Uiso 1 1 calc R U . . .
N2 N 0.7976(6) 0.1502(5) 0.5019(4) 0.0569(15) Uani 1 1 d . . . . .
H2 H 0.802156 0.141206 0.559726 0.068 Uiso 1 1 calc R U . . .
C28 C 0.8480(3) -0.0129(3) 0.3785(3) 0.0500(15) Uani 1 1 d DG . . . .
C27 C 0.9418(4) -0.0626(2) 0.3231(3) 0.0555(17) Uani 1 1 d G . . . .
H27 H 0.912613 -0.137609 0.280094 0.067 Uiso 1 1 calc R U . . .
C26 C 1.0793(4) -0.0002(3) 0.3321(3) 0.0539(16) Uani 1 1 d G . . . .
C25 C 1.1229(3) 0.1119(3) 0.3964(3) 0.0601(18) Uani 1 1 d G . . . .
H25 H 1.214928 0.153683 0.402405 0.072 Uiso 1 1 calc R U . . .
C23 C 1.0291(4) 0.1617(2) 0.4518(3) 0.0544(16) Uani 1 1 d DG . . . .
C22 C 0.8916(4) 0.0993(3) 0.4429(3) 0.0481(15) Uani 1 1 d G . . . .
C6 C 0.7737(4) 0.5602(3) 0.8174(3) 0.0481(15) Uani 1 1 d G . . . .
C1 C 0.8511(4) 0.4948(3) 0.7575(3) 0.0462(14) Uani 1 1 d G . . . .
C2 C 0.9439(4) 0.5442(4) 0.7121(3) 0.0623(19) Uani 1 1 d G . . . .
H2A H 0.995634 0.500436 0.671997 0.075 Uiso 1 1 calc R U . . .
C3 C 0.9592(5) 0.6591(4) 0.7268(3) 0.075(2) Uani 1 1 d G . . . .
H3 H 1.021238 0.692136 0.696446 0.090 Uiso 1 1 calc R U . . .
C4 C 0.8818(5) 0.7245(3) 0.7867(4) 0.071(2) Uani 1 1 d G . . . .
H4 H 0.892068 0.801355 0.796549 0.086 Uiso 1 1 calc R U . . .
C5 C 0.7891(5) 0.6751(3) 0.8321(3) 0.0584(17) Uani 1 1 d G . . . .
H5 H 0.737292 0.718875 0.872205 0.070 Uiso 1 1 calc R U . . .
C16 C 0.6231(4) 0.2739(4) 0.5355(2) 0.0491(15) Uani 1 1 d G . . . .
C21 C 0.6981(4) 0.2144(3) 0.4697(3) 0.0472(15) Uani 1 1 d G . . . .
C20 C 0.6721(5) 0.2160(4) 0.3706(3) 0.0581(17) Uani 1 1 d G . . . .
H20 H 0.722237 0.176129 0.326621 0.070 Uiso 1 1 calc R U . . .
C19 C 0.5710(5) 0.2772(4) 0.3373(3) 0.075(2) Uani 1 1 d G . . . .
H19 H 0.553585 0.278328 0.271026 0.090 Uiso 1 1 calc R U . . .
C18 C 0.4960(5) 0.3368(4) 0.4031(3) 0.075(2) Uani 1 1 d G . . . .
H18 H 0.428412 0.377785 0.380805 0.090 Uiso 1 1 calc R U . . .
C17 C 0.5221(5) 0.3352(4) 0.5022(3) 0.0630(19) Uani 1 1 d G . . . .
H17 H 0.471889 0.375043 0.546182 0.076 Uiso 1 1 calc R U . . .
C13 C 0.4407(4) 0.5604(3) 0.8681(2) 0.0524(16) Uani 1 1 d DG . . . .
C12 C 0.3490(3) 0.6192(4) 0.9196(3) 0.0525(16) Uani 1 1 d G . . . .
H12 H 0.249811 0.612167 0.886124 0.063 Uiso 1 1 calc R U . . .
C11 C 0.4055(4) 0.6885(3) 1.0210(3) 0.0492(15) Uani 1 1 d G . . . .
C10 C 0.5538(4) 0.6990(3) 1.0710(2) 0.0509(16) Uani 1 1 d G . . . .
H10 H 0.591619 0.745331 1.138891 0.061 Uiso 1 1 calc R U . . .
C8 C 0.6455(3) 0.6401(4) 1.0196(3) 0.0503(15) Uani 1 1 d DG . . . .
C7 C 0.5889(4) 0.5708(3) 0.9181(3) 0.0439(14) Uani 1 1 d G . . . .
C14 C 0.3765(8) 0.4842(7) 0.7584(4) 0.070(2) Uani 1 1 d D . . . .
H14A H 0.428870 0.509725 0.716160 0.105 Uiso 1 1 calc R U . . .
H14B H 0.273022 0.486268 0.736876 0.105 Uiso 1 1 calc R U . . .
H14C H 0.386890 0.408083 0.752524 0.105 Uiso 1 1 calc R U . . .
C29 C 0.6974(6) -0.0801(6) 0.3667(6) 0.071(2) Uani 1 1 d D . . . .
H29A H 0.680803 -0.068583 0.432808 0.106 Uiso 1 1 calc R U . . .
H29B H 0.694018 -0.159021 0.333626 0.106 Uiso 1 1 calc R U . . .
H29C H 0.621492 -0.055543 0.326319 0.106 Uiso 1 1 calc R U . . .
C15 C 0.1713(7) 0.7374(7) 1.0322(6) 0.079(2) Uani 1 1 d . . . . .
H15A H 0.161107 0.750089 0.968308 0.118 Uiso 1 1 calc R U . . .
H15B H 0.130651 0.792241 1.075897 0.118 Uiso 1 1 calc R U . . .
H15C H 0.118763 0.662753 1.020317 0.118 Uiso 1 1 calc R U . . .
C30 C 1.3065(9) -0.0010(8) 0.2833(7) 0.088(3) Uani 1 1 d . . . . .
H30A H 1.349699 -0.048216 0.235277 0.132 Uiso 1 1 calc R U . . .
H30B H 1.368418 0.016515 0.351191 0.132 Uiso 1 1 calc R U . . .
H30C H 1.298771 0.067812 0.269060 0.132 Uiso 1 1 calc R U . . .
C9 C 0.8058(6) 0.6511(6) 1.0744(5) 0.069(2) Uani 1 1 d D . . . .
H9A H 0.837570 0.581425 1.047634 0.104 Uiso 1 1 calc R U . . .
H9B H 0.815380 0.667728 1.145931 0.104 Uiso 1 1 calc R U . . .
H9C H 0.866505 0.711206 1.064487 0.104 Uiso 1 1 calc R U . . .
C24 C 1.0808(9) 0.2825(6) 0.5223(6) 0.082(2) Uani 1 1 d D . . . .
H24A H 1.012784 0.327342 0.501821 0.123 Uiso 1 1 calc R U . . .
H24B H 1.178259 0.311259 0.519166 0.123 Uiso 1 1 calc R U . . .
H24C H 1.084171 0.286057 0.590854 0.123 Uiso 1 1 calc R U . . .
C31 C 0.8349(10) -0.0286(13) 0.0589(12) 0.201(6) Uani 1 1 d D U . . .
H31A H 0.854702 -0.005623 0.004071 0.302 Uiso 1 1 calc R U . . .
H31B H 0.816522 -0.109663 0.038224 0.302 Uiso 1 1 calc R U . . .
H31C H 0.919269 0.002787 0.117528 0.302 Uiso 1 1 calc R U . . .
C32 C 0.6972(9) 0.0141(14) 0.0858(7) 0.206(6) Uani 1 1 d D U . . .
H32A H 0.666331 -0.019373 0.132705 0.248 Uiso 1 1 calc R U . . .
H32B H 0.721027 0.095648 0.118548 0.248 Uiso 1 1 calc R U . . .
C33 C 0.5704(7) -0.0190(13) -0.0129(6) 0.213(6) Uani 1 1 d D U . . .
H33A H 0.549607 -0.100254 -0.046939 0.256 Uiso 1 1 calc R U . . .
H33B H 0.600230 0.016811 -0.058643 0.256 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 S2 2.071(2) . ?
S1 C1 1.769(4) . ?
S2 C16 1.759(3) . ?
O2 C26 1.363(5) . ?
O2 C30 1.438(9) . ?
O1 C11 1.365(5) . ?
O1 C15 1.432(7) . ?
N1 H1 0.8600 . ?
N1 C6 1.397(6) . ?
N1 C7 1.430(5) . ?
N2 H2 0.8600 . ?
N2 C22 1.428(5) . ?
N2 C21 1.402(6) . ?
C28 C27 1.3900 . ?
C28 C22 1.3900 . ?
C28 C29 1.509(6) . ?
C27 H27 0.9300 . ?
C27 C26 1.3900 . ?
C26 C25 1.3900 . ?
C25 H25 0.9300 . ?
C25 C23 1.3900 . ?
C23 C22 1.3900 . ?
C23 C24 1.505(6) . ?
C6 C1 1.3900 . ?
C6 C5 1.3900 . ?
C1 C2 1.3900 . ?
C2 H2A 0.9300 . ?
C2 C3 1.3900 . ?
C3 H3 0.9300 . ?
C3 C4 1.3900 . ?
C4 H4 0.9300 . ?
C4 C5 1.3900 . ?
C5 H5 0.9300 . ?
C16 C21 1.3900 . ?
C16 C17 1.3900 . ?
C21 C20 1.3900 . ?
C20 H20 0.9300 . ?
C20 C19 1.3900 . ?
C19 H19 0.9300 . ?
C19 C18 1.3900 . ?
C18 H18 0.9300 . ?
C18 C17 1.3900 . ?
C17 H17 0.9300 . ?
C13 C12 1.3900 . ?
C13 C7 1.3900 . ?
C13 C14 1.510(5) . ?
C12 H12 0.9300 . ?
C12 C11 1.3900 . ?
C11 C10 1.3900 . ?
C10 H10 0.9300 . ?
C10 C8 1.3900 . ?
C8 C7 1.3900 . ?
C8 C9 1.507(5) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C31 C32 1.5399(11) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.5397(11) . ?
C33 C33 1.5399(11) 2_655 ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?

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 S2 104.95(15) . . ?
C16 S2 S1 105.26(16) . . ?
C26 O2 C30 116.8(5) . . ?
C11 O1 C15 116.7(5) . . ?
C6 N1 H1 118.9 . . ?
C6 N1 C7 122.2(4) . . ?
C7 N1 H1 118.9 . . ?
C22 N2 H2 118.6 . . ?
C21 N2 H2 118.6 . . ?
C21 N2 C22 122.8(4) . . ?
C27 C28 C22 120.0 . . ?
C27 C28 C29 119.8(4) . . ?
C22 C28 C29 120.2(4) . . ?
C28 C27 H27 120.0 . . ?
C28 C27 C26 120.0 . . ?
C26 C27 H27 120.0 . . ?
O2 C26 C27 114.0(3) . . ?
O2 C26 C25 126.0(3) . . ?
C27 C26 C25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C23 C25 C26 120.0 . . ?
C23 C25 H25 120.0 . . ?
C25 C23 C24 118.7(4) . . ?
C22 C23 C25 120.0 . . ?
C22 C23 C24 121.3(4) . . ?
C28 C22 N2 120.4(3) . . ?
C23 C22 N2 119.6(3) . . ?
C23 C22 C28 120.0 . . ?
C1 C6 N1 119.8(3) . . ?
C1 C6 C5 120.0 . . ?
C5 C6 N1 120.1(3) . . ?
C6 C1 S1 123.3(2) . . ?
C2 C1 S1 116.5(2) . . ?
C2 C1 C6 120.0 . . ?
C1 C2 H2A 120.0 . . ?
C1 C2 C3 120.0 . . ?
C3 C2 H2A 120.0 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5 120.0 . . ?
C21 C16 S2 122.6(2) . . ?
C21 C16 C17 120.0 . . ?
C17 C16 S2 117.1(2) . . ?
C16 C21 N2 120.4(3) . . ?
C20 C21 N2 119.6(3) . . ?
C20 C21 C16 120.0 . . ?
C21 C20 H20 120.0 . . ?
C19 C20 C21 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C19 H19 120.0 . . ?
C18 C19 C20 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C18 H18 120.0 . . ?
C19 C18 C17 120.0 . . ?
C17 C18 H18 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0 . . ?
C18 C17 H17 120.0 . . ?
C12 C13 C7 120.0 . . ?
C12 C13 C14 119.2(4) . . ?
C7 C13 C14 120.8(4) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 C13 120.0 . . ?
C11 C12 H12 120.0 . . ?
O1 C11 C12 125.2(3) . . ?
O1 C11 C10 114.8(3) . . ?
C12 C11 C10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C8 C10 C11 120.0 . . ?
C8 C10 H10 120.0 . . ?
C10 C8 C7 120.0 . . ?
C10 C8 C9 119.8(4) . . ?
C7 C8 C9 120.2(4) . . ?
C13 C7 N1 119.7(3) . . ?
C8 C7 N1 120.3(3) . . ?
C8 C7 C13 120.0 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O1 C15 H15A 109.5 . . ?
O1 C15 H15B 109.5 . . ?
O1 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O2 C30 H30A 109.5 . . ?
O2 C30 H30B 109.5 . . ?
O2 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
C31 C32 H32A 109.9 . . ?
C31 C32 H32B 109.9 . . ?
H32A C32 H32B 108.3 . . ?
C33 C32 C31 108.9(6) . . ?
C33 C32 H32A 109.9 . . ?
C33 C32 H32B 109.9 . . ?
C32 C33 C33 109.7(6) . 2_655 ?
C32 C33 H33A 109.7 . . ?
C32 C33 H33B 109.7 . . ?
C33 C33 H33A 109.7 2_655 . ?
C33 C33 H33B 109.7 2_655 . ?
H33A C33 H33B 108.2 . . ?

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
S1 S2 C16 C21 70.8(3) . . . . ?
S1 S2 C16 C17 -114.8(2) . . . . ?
S1 C1 C2 C3 -174.9(3) . . . . ?
S2 S1 C1 C6 69.7(3) . . . . ?
S2 S1 C1 C2 -115.6(2) . . . . ?
S2 C16 C21 N2 -4.3(4) . . . . ?
S2 C16 C21 C20 174.2(3) . . . . ?
S2 C16 C17 C18 -174.5(3) . . . . ?
O2 C26 C25 C23 -179.2(5) . . . . ?
O1 C11 C10 C8 178.6(4) . . . . ?
N1 C6 C1 S1 -4.2(4) . . . . ?
N1 C6 C1 C2 -178.7(4) . . . . ?
N1 C6 C5 C4 178.7(4) . . . . ?
N2 C21 C20 C19 178.5(4) . . . . ?
C28 C27 C26 O2 179.3(4) . . . . ?
C28 C27 C26 C25 0.0 . . . . ?
C27 C28 C22 N2 -178.5(4) . . . . ?
C27 C28 C22 C23 0.0 . . . . ?
C27 C26 C25 C23 0.0 . . . . ?
C26 C25 C23 C22 0.0 . . . . ?
C26 C25 C23 C24 178.9(5) . . . . ?
C25 C23 C22 N2 178.5(4) . . . . ?
C25 C23 C22 C28 0.0 . . . . ?
C22 N2 C21 C16 -171.8(4) . . . . ?
C22 N2 C21 C20 9.7(7) . . . . ?
C22 C28 C27 C26 0.0 . . . . ?
C6 N1 C7 C13 94.9(5) . . . . ?
C6 N1 C7 C8 -84.6(5) . . . . ?
C6 C1 C2 C3 0.0 . . . . ?
C1 C6 C5 C4 0.0 . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C5 C6 C1 S1 174.5(3) . . . . ?
C5 C6 C1 C2 0.0 . . . . ?
C16 C21 C20 C19 0.0 . . . . ?
C21 N2 C22 C28 -95.3(6) . . . . ?
C21 N2 C22 C23 86.2(5) . . . . ?
C21 C16 C17 C18 0.0 . . . . ?
C21 C20 C19 C18 0.0 . . . . ?
C20 C19 C18 C17 0.0 . . . . ?
C19 C18 C17 C16 0.0 . . . . ?
C17 C16 C21 N2 -178.5(4) . . . . ?
C17 C16 C21 C20 0.0 . . . . ?
C13 C12 C11 O1 -178.4(5) . . . . ?
C13 C12 C11 C10 0.0 . . . . ?
C12 C13 C7 N1 -179.5(4) . . . . ?
C12 C13 C7 C8 0.0 . . . . ?
C12 C11 C10 C8 0.0 . . . . ?
C11 C10 C8 C7 0.0 . . . . ?
C11 C10 C8 C9 -179.5(5) . . . . ?
C10 C8 C7 N1 179.5(4) . . . . ?
C10 C8 C7 C13 0.0 . . . . ?
C7 N1 C6 C1 -173.3(3) . . . . ?
C7 N1 C6 C5 8.0(6) . . . . ?
C7 C13 C12 C11 0.0 . . . . ?
C14 C13 C12 C11 179.1(5) . . . . ?
C14 C13 C7 N1 1.4(6) . . . . ?
C14 C13 C7 C8 -179.1(5) . . . . ?
C29 C28 C27 C26 178.6(5) . . . . ?
C29 C28 C22 N2 2.9(6) . . . . ?
C29 C28 C22 C23 -178.6(5) . . . . ?
C15 O1 C11 C12 0.1(8) . . . . ?
C15 O1 C11 C10 -178.4(5) . . . . ?
C30 O2 C26 C27 -177.8(6) . . . . ?
C30 O2 C26 C25 1.4(8) . . . . ?
C9 C8 C7 N1 -1.0(6) . . . . ?
C9 C8 C7 C13 179.5(5) . . . . ?
C24 C23 C22 N2 -0.4(6) . . . . ?
C24 C23 C22 C28 -178.8(5) . . . . ?
C31 C32 C33 C33 177.8(16) . . . 2_655 ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.696(6)
2 0.304(6)

