# Supplementary Information (SI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 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_1f
_database_code_depnum_ccdc_archive 'CCDC 2378963'
loop_
_audit_author_name
_audit_author_address
'yujiao zhu'
;ningbo university
China
;
_audit_update_record             
;
2024-08-21 deposited with the CCDC.	2024-12-16 downloaded from the CCDC.
;
_audit_creation_date             2024-01-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H25 N3 O2 S2'
_chemical_formula_sum            'C34 H25 N3 O2 S2'
_chemical_formula_weight         571.69
_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 0.0181 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'

_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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   17.5570(5)
_cell_length_b                   17.4912(5)
_cell_length_c                   20.0444(5)
_cell_angle_alpha                90
_cell_angle_beta                 115.0550(10)
_cell_angle_gamma                90
_cell_volume                     5576.3(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9860
_cell_measurement_temperature    150
_cell_measurement_theta_max      72.05
_cell_measurement_theta_min      3.76
_shelx_estimated_absorpt_T_max   0.874
_shelx_estimated_absorpt_T_min   0.815
_exptl_absorpt_coefficient_mu    2.029
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.6749
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1059 before and 0.0604 after correction.
The Ratio of minimum to maximum transmission is 0.8956.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2384
_exptl_crystal_size_max          0.105
_exptl_crystal_size_mid          0.091
_exptl_crystal_size_min          0.068
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            52751
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.107
_diffrn_reflns_theta_min         3.756
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4893
_reflns_number_total             5501
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.458
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         5501
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0358
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0592P)²+3.9532P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0991
_refine_ls_wR_factor_ref         0.1026
_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.a Aromatic/amide H refined with riding coordinates:
 C00F(H00F), C00G(H00G), C00H(H00H), C00I(H00I), C00K(H00K), C00O(H00O),
 C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S), C00U(H00U), C00W(H00W),
 C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011), C012(H012),
 C014(H014)
2.b Idealised Me refined as rotating group:
 C013(H01A,H01B,H01C), C015(H01D,H01E,H01F)
;
_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
S001 S 0.36210(2) 0.23367(2) 0.56340(2) 0.02419(10) Uani 1 1 d . . . . .
S002 S 0.38818(3) 0.02452(2) 0.34368(2) 0.03247(11) Uani 1 1 d . . . . .
O003 O 0.45247(7) 0.82142(7) 0.80330(7) 0.0346(3) Uani 1 1 d . . . . .
O004 O 0.34007(8) 0.35522(8) 1.02165(7) 0.0379(3) Uani 1 1 d . . . . .
N005 N 0.39592(8) -0.06002(8) 0.45600(8) 0.0281(3) Uani 1 1 d . . . . .
N006 N 0.34768(9) 0.51721(8) 0.78419(7) 0.0305(3) Uani 1 1 d . . . . .
N007 N 0.38911(10) 0.04758(8) 0.60139(8) 0.0357(3) Uani 1 1 d . . . . .
C008 C 0.38194(9) 0.07819(9) 0.47271(8) 0.0253(3) Uani 1 1 d . . . . .
C009 C 0.34846(9) 0.37961(8) 0.61085(8) 0.0235(3) Uani 1 1 d . . . . .
C00A C 0.43118(10) 0.74616(9) 0.80151(8) 0.0271(3) Uani 1 1 d . . . . .
C00B C 0.40100(9) -0.10841(9) 0.40182(9) 0.0280(3) Uani 1 1 d . . . . .
C00C C 0.35289(9) 0.33179(8) 0.55294(8) 0.0240(3) Uani 1 1 d . . . . .
C00D C 0.37557(10) 0.59523(9) 0.79119(8) 0.0271(3) Uani 1 1 d . . . . .
C00E C 0.38524(10) 0.06110(9) 0.54407(9) 0.0274(3) Uani 1 1 d . . . . .
C00F C 0.32648(9) 0.34979(8) 0.66509(8) 0.0251(3) Uani 1 1 d . . . . .
H00F H 0.311988 0.297245 0.663154 0.030 Uiso 1 1 calc R . . . .
C00G C 0.36721(10) 0.45784(9) 0.61477(8) 0.0273(3) Uani 1 1 d . . . . .
H00G H 0.380239 0.480219 0.577677 0.033 Uiso 1 1 calc R . . . .
C00H C 0.32527(10) 0.39461(9) 0.72135(8) 0.0266(3) Uani 1 1 d . . . . .
H00H H 0.309403 0.372666 0.756955 0.032 Uiso 1 1 calc R . . . .
C00I C 0.37350(9) 0.15095(9) 0.44672(8) 0.0255(3) Uani 1 1 d . . . . .
H00I H 0.372903 0.155491 0.399271 0.031 Uiso 1 1 calc R . . . .
C00J C 0.36538(9) 0.22173(9) 0.47865(8) 0.0249(3) Uani 1 1 d . . . . .
C00K C 0.36724(10) 0.50339(9) 0.67134(9) 0.0287(3) Uani 1 1 d . . . . .
H00K H 0.380913 0.556093 0.672787 0.034 Uiso 1 1 calc R . . . .
C00L C 0.34728(10) 0.47240(8) 0.72647(8) 0.0259(3) Uani 1 1 d . . . . .
C00M C 0.34676(11) 0.47958(9) 0.84757(8) 0.0279(3) Uani 1 1 d . . . . .
C00N C 0.38860(9) 0.01214(9) 0.43068(8) 0.0247(3) Uani 1 1 d . . . . .
C00O C 0.35245(10) 0.35390(9) 0.48678(9) 0.0290(3) Uani 1 1 d . . . . .
H00O H 0.348139 0.405599 0.471068 0.035 Uiso 1 1 calc R . . . .
C00P C 0.32104(10) 0.65240(9) 0.74932(8) 0.0284(3) Uani 1 1 d . . . . .
H00P H 0.264611 0.640005 0.717227 0.034 Uiso 1 1 calc R . . . .
C00Q C 0.48565(10) 0.68974(10) 0.84409(9) 0.0309(3) Uani 1 1 d . . . . .
H00Q H 0.541759 0.702278 0.876933 0.037 Uiso 1 1 calc R . . . .
C00R C 0.34875(10) 0.72739(9) 0.75426(9) 0.0287(3) Uani 1 1 d . . . . .
H00R H 0.311348 0.766048 0.725292 0.034 Uiso 1 1 calc R . . . .
C00S C 0.41665(10) 0.43942(10) 0.89685(9) 0.0314(3) Uani 1 1 d . . . . .
H00S H 0.467196 0.439545 0.890350 0.038 Uiso 1 1 calc R . . . .
C00T C 0.39931(9) -0.07262(9) 0.33854(9) 0.0288(3) Uani 1 1 d . . . . .
C00U C 0.45736(10) 0.61456(9) 0.83827(9) 0.0309(3) Uani 1 1 d . . . . .
H00U H 0.494809 0.575861 0.867087 0.037 Uiso 1 1 calc R . . . .
C00V C 0.33878(10) 0.39814(9) 0.96402(8) 0.0292(3) Uani 1 1 d . . . . .
C00W C 0.27387(10) 0.47933(9) 0.85831(9) 0.0311(3) Uani 1 1 d . . . . .
H00W H 0.226302 0.507317 0.825657 0.037 Uiso 1 1 calc R . . . .
C00X C 0.35902(10) 0.29214(9) 0.44524(9) 0.0295(3) Uani 1 1 d . . . . .
H00X H 0.359107 0.298017 0.398154 0.035 Uiso 1 1 calc R . . . .
C00Y C 0.26919(10) 0.43869(10) 0.91626(9) 0.0316(3) Uani 1 1 d . . . . .
H00Y H 0.218765 0.438766 0.922961 0.038 Uiso 1 1 calc R . . . .
C00Z C 0.41316(10) 0.39945(10) 0.95505(9) 0.0324(3) Uani 1 1 d . . . . .
H00Z H 0.461351 0.372988 0.988762 0.039 Uiso 1 1 calc R . . . .
C010 C 0.40741(11) -0.11519(11) 0.28231(10) 0.0357(4) Uani 1 1 d . . . . .
H010 H 0.407117 -0.091230 0.239666 0.043 Uiso 1 1 calc R . . . .
C011 C 0.41584(11) -0.19373(10) 0.29203(11) 0.0374(4) Uani 1 1 d . . . . .
H011 H 0.422443 -0.224057 0.255515 0.045 Uiso 1 1 calc R . . . .
C012 C 0.40804(11) -0.18767(10) 0.40904(11) 0.0368(4) Uani 1 1 d . . . . .
H012 H 0.408088 -0.212413 0.451248 0.044 Uiso 1 1 calc R . . . .
C013 C 0.53636(12) 0.84284(11) 0.85241(11) 0.0423(4) Uani 1 1 d . . . . .
H01A H 0.576589 0.812302 0.841608 0.063 Uiso 1 1 calc GR . . . .
H01B H 0.544973 0.833670 0.903347 0.063 Uiso 1 1 calc GR . . . .
H01C H 0.544929 0.897190 0.845868 0.063 Uiso 1 1 calc GR . . . .
C014 C 0.41491(12) -0.22926(10) 0.35347(12) 0.0409(4) Uani 1 1 d . . . . .
H014 H 0.419105 -0.283374 0.357352 0.049 Uiso 1 1 calc R . . . .
C015 C 0.26451(12) 0.35131(12) 1.03167(11) 0.0423(4) Uani 1 1 d . . . . .
H01D H 0.219635 0.329200 0.987638 0.063 Uiso 1 1 calc GR . . . .
H01E H 0.248266 0.402860 1.039811 0.063 Uiso 1 1 calc GR . . . .
H01F H 0.273675 0.319185 1.074461 0.063 Uiso 1 1 calc GR . . . .


_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
S001 C00C 1.7281(15) . ?
S001 C00J 1.7366(15) . ?
S002 C00N 1.7541(15) . ?
S002 C00T 1.7184(17) . ?
O003 C00A 1.3647(19) . ?
O003 C013 1.432(2) . ?
O004 C00V 1.370(2) . ?
O004 C015 1.425(2) . ?
N005 C00B 1.409(2) . ?
N005 C00N 1.346(2) . ?
N006 C00D 1.437(2) . ?
N006 C00L 1.3950(19) . ?
N006 C00M 1.437(2) . ?
N007 C00E 1.146(2) . ?
C008 C00E 1.438(2) . ?
C008 C00I 1.359(2) . ?
C008 C00N 1.463(2) . ?
C009 C00C 1.459(2) . ?
C009 C00F 1.400(2) . ?
C009 C00G 1.402(2) . ?
C00A C00Q 1.388(2) . ?
C00A C00R 1.392(2) . ?
C00B C00T 1.403(2) . ?
C00B C012 1.394(2) . ?
C00C C00O 1.378(2) . ?
C00D C00P 1.393(2) . ?
C00D C00U 1.385(2) . ?
C00F C00H 1.381(2) . ?
C00G C00K 1.386(2) . ?
C00H C00L 1.406(2) . ?
C00I C00J 1.428(2) . ?
C00J C00X 1.384(2) . ?
C00K C00L 1.402(2) . ?
C00M C00S 1.396(2) . ?
C00M C00W 1.385(2) . ?
C00O C00X 1.398(2) . ?
C00P C00R 1.388(2) . ?
C00Q C00U 1.393(2) . ?
C00S C00Z 1.384(2) . ?
C00T C010 1.408(2) . ?
C00V C00Y 1.386(2) . ?
C00V C00Z 1.392(2) . ?
C00W C00Y 1.394(2) . ?
C010 C011 1.387(3) . ?
C011 C014 1.386(3) . ?
C012 C014 1.378(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00C S001 C00J 92.35(7) . . ?
C00T S002 C00N 89.13(7) . . ?
C00A O003 C013 117.45(14) . . ?
C00V O004 C015 117.47(14) . . ?
C00N N005 C00B 107.44(13) . . ?
C00D N006 C00M 118.67(12) . . ?
C00L N006 C00D 119.76(13) . . ?
C00L N006 C00M 118.56(13) . . ?
C00E C008 C00N 115.41(13) . . ?
C00I C008 C00E 121.85(14) . . ?
C00I C008 C00N 122.74(14) . . ?
C00F C009 C00C 121.96(13) . . ?
C00F C009 C00G 117.11(13) . . ?
C00G C009 C00C 120.92(13) . . ?
O003 C00A C00Q 124.06(15) . . ?
O003 C00A C00R 116.07(14) . . ?
C00Q C00A C00R 119.86(15) . . ?
C00T C00B N005 116.40(14) . . ?
C012 C00B N005 123.30(16) . . ?
C012 C00B C00T 120.30(15) . . ?
C009 C00C S001 120.43(11) . . ?
C00O C00C S001 110.94(11) . . ?
C00O C00C C009 128.61(14) . . ?
C00P C00D N006 120.28(14) . . ?
C00U C00D N006 120.70(14) . . ?
C00U C00D C00P 119.01(15) . . ?
N007 C00E C008 179.01(17) . . ?
C00H C00F C009 121.84(14) . . ?
C00K C00G C009 121.72(14) . . ?
C00F C00H C00L 120.66(14) . . ?
C008 C00I C00J 130.94(14) . . ?
C00I C00J S001 126.41(12) . . ?
C00X C00J S001 109.70(11) . . ?
C00X C00J C00I 123.89(14) . . ?
C00G C00K C00L 120.61(14) . . ?
N006 C00L C00H 120.58(14) . . ?
N006 C00L C00K 121.43(14) . . ?
C00K C00L C00H 117.98(14) . . ?
C00S C00M N006 121.37(14) . . ?
C00W C00M N006 119.73(15) . . ?
C00W C00M C00S 118.81(15) . . ?
N005 C00N S002 116.75(11) . . ?
N005 C00N C008 122.78(14) . . ?
C008 C00N S002 120.47(11) . . ?
C00C C00O C00X 112.83(14) . . ?
C00R C00P C00D 120.31(14) . . ?
C00A C00Q C00U 119.42(15) . . ?
C00P C00R C00A 120.22(14) . . ?
C00Z C00S C00M 120.76(15) . . ?
C00B C00T S002 110.26(12) . . ?
C00B C00T C010 121.14(16) . . ?
C010 C00T S002 128.59(14) . . ?
C00D C00U C00Q 121.16(15) . . ?
O004 C00V C00Y 123.91(15) . . ?
O004 C00V C00Z 115.89(14) . . ?
C00Y C00V C00Z 120.21(15) . . ?
C00M C00W C00Y 121.05(15) . . ?
C00J C00X C00O 114.18(14) . . ?
C00V C00Y C00W 119.39(15) . . ?
C00S C00Z C00V 119.75(15) . . ?
C011 C010 C00T 116.90(17) . . ?
C014 C011 C010 121.91(16) . . ?
C014 C012 C00B 118.39(17) . . ?
C012 C014 C011 121.31(17) . . ?

_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_2F
_database_code_depnum_ccdc_archive 'CCDC 2378964'
loop_
_audit_author_name
_audit_author_address
'yujiao zhu'
;ningbo unversity
China
;
_audit_update_record             
;
2024-08-21 deposited with the CCDC.	2024-12-16 downloaded from the CCDC.
;
_audit_creation_date             2024-01-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_chemical_formula_moiety         'C32 H21 N3 O S'
_chemical_formula_sum            'C32 H21 N3 O S'
_chemical_formula_weight         496.617
_chemical_absolute_configuration unk
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.33536 0.55132 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03376 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,z+1/2
3 -x+1/2,y+1/2,z+1/2
4 x+1/2,-y+1/2,z

_symmetry_Int_Tables_number      33
_cell_length_a                   9.1476(3)
_cell_length_b                   19.4227(6)
_cell_length_c                   14.0083(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2488.87(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9860
_cell_measurement_temperature    200.0
_cell_measurement_theta_max      66.62
_cell_measurement_theta_min      3.89
_exptl_absorpt_coefficient_mu    1.396
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_description       block
_exptl_crystal_F_000             1040.262
_exptl_crystal_size_max          0.141
_exptl_crystal_size_mid          0.121
_exptl_crystal_size_min          0.099
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_Laue_measured_fraction_full 1.0000
_diffrn_reflns_Laue_measured_fraction_max 1.0000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            29632
_diffrn_reflns_point_group_measured_fraction_full 0.9474
_diffrn_reflns_point_group_measured_fraction_max 0.9474
_diffrn_reflns_theta_full        66.6260
_diffrn_reflns_theta_max         66.63
_diffrn_reflns_theta_min         3.89
_diffrn_ambient_temperature      200.0
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 1.0000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.890
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              23
_reflns_limit_k_min              -23
_reflns_limit_l_max              14
_reflns_limit_l_min              -16
_reflns_number_gt                4005
_reflns_number_total             4175
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.0922
_refine_diff_density_min         -0.2089
_refine_diff_density_rms         0.0302
_refine_ls_abs_structure_details 
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   -0.004(10)
_refine_ls_d_res_high            0.8398
_refine_ls_d_res_low             11.3616
_refine_ls_goodness_of_fit_ref   0.6679
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    42
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4175
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0255
_refine_ls_R_factor_gt           0.0238
_refine_ls_restrained_S_all      0.6679
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0730
_refine_ls_wR_factor_ref         0.0759
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00V(H00V), C010(H010), C00Y(H00Y), C00O(H00O), C00P(H00P), C00E(H00E),
 C00I(H00I), C009(H009), C00T(H00T), C00R(H00R), C011(H011), C00Z(H00Z),
 C00Q(H00Q), C00G(H00G), C00U(H00U), C00X(H00X), C00S(H00S), C00D(H00D),
 C00F(H00F), C00H(H00H), C00K(H00K)
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
S001 S 0.20585(4) 0.262050(19) 0.39175(3) 0.04339(11) Uani 1.000000 .
O002 O 0.48549(10) 0.46978(5) 0.59928(7) 0.0335(2) Uani 1.000000 .
N003 N 0.51425(14) 0.79641(6) 0.52988(9) 0.0364(3) Uani 1.000000 .
N004 N 0.36364(13) 0.21444(6) 0.53056(9) 0.0375(3) Uani 1.000000 .
C005 C 0.51665(15) 0.40706(7) 0.63941(11) 0.0361(3) Uani 1.000000 .
C006 C 0.52883(14) 0.72738(7) 0.55814(11) 0.0320(3) Uani 1.000000 .
C007 C 0.47325(14) 0.81161(6) 0.43388(11) 0.0336(3) Uani 1.000000 .
C008 C 0.53035(13) 0.85218(6) 0.59519(11) 0.0323(3) Uani 1.000000 .
C009 C 0.63289(14) 0.64048(7) 0.66076(10) 0.0340(3) Uani 1.000000 .
C00A C 0.56442(14) 0.51787(7) 0.64803(10) 0.0332(3) Uani 1.000000 .
N00B N 0.25451(16) 0.44162(7) 0.43084(11) 0.0493(3) Uani 1.000000 .
C00C C 0.36580(14) 0.33967(7) 0.52409(10) 0.0344(3) Uani 1.000000 .
C00D C 0.49505(14) 0.84521(7) 0.69090(11) 0.0353(3) Uani 1.000000 .
C00E C 0.44946(15) 0.67561(7) 0.51175(12) 0.0374(3) Uani 1.000000 .
C00F C 0.61178(17) 0.41623(7) 0.71386(12) 0.0420(3) Uani 1.000000 .
C00G C 0.57877(16) 0.91585(7) 0.56184(12) 0.0386(3) Uani 1.000000 .
C00H C 0.45777(15) 0.34632(7) 0.59894(11) 0.0372(3) Uani 1.000000 .
C00I C 0.62314(15) 0.70820(7) 0.63197(11) 0.0343(3) Uani 1.000000 .
C00J C 0.30539(15) 0.15800(7) 0.48370(11) 0.0364(3) Uani 1.000000 .
C00K C 0.64272(16) 0.48708(7) 0.71977(12) 0.0411(3) Uani 1.000000 .
C00L C 0.55237(13) 0.58883(7) 0.61539(11) 0.0319(3) Uani 1.000000 .
C00M C 0.21489(14) 0.17358(8) 0.40578(11) 0.0390(3) Uani 1.000000 .
C00N C 0.30666(16) 0.39751(8) 0.47273(11) 0.0386(3) Uani 1.000000 .
C00O C 0.33013(18) 0.08934(8) 0.50854(13) 0.0443(3) Uani 1.000000 .
C00P C 0.46211(14) 0.60743(7) 0.53939(12) 0.0367(3) Uani 1.000000 .
C00Q C 0.56419(19) 0.79228(7) 0.35916(12) 0.0432(3) Uani 1.000000 .
C00R C 0.30486(18) 0.86047(9) 0.32073(15) 0.0534(4) Uani 1.000000 .
C00S C 0.50654(15) 0.90057(8) 0.75300(12) 0.0406(3) Uani 1.000000 .
C00T C 0.34320(16) 0.84596(7) 0.41518(11) 0.0399(3) Uani 1.000000 .
C00U C 0.58965(16) 0.97113(7) 0.62463(13) 0.0450(4) Uani 1.000000 .
C00V C 0.14658(18) 0.12221(10) 0.35367(14) 0.0523(4) Uani 1.000000 .
C00W C 0.32074(15) 0.27142(7) 0.49089(10) 0.0343(3) Uani 1.000000 .
C00X C 0.55323(17) 0.96420(8) 0.71941(14) 0.0449(4) Uani 1.000000 .
C00Y C 0.2627(2) 0.03860(8) 0.45617(14) 0.0512(4) Uani 1.000000 .
C00Z C 0.5260(2) 0.80718(9) 0.26613(13) 0.0536(4) Uani 1.000000 .
C010 C 0.17097(18) 0.05466(9) 0.37987(15) 0.0539(4) Uani 1.000000 .
C011 C 0.3965(2) 0.84104(9) 0.24675(13) 0.0578(5) Uani 1.000000 .
H00V H 0.08470(18) 0.13316(10) 0.30137(14) 0.0628(5) Uiso 1.000000 R
H010 H 0.12462(18) 0.01863(9) 0.34543(15) 0.0646(5) Uiso 1.000000 R
H00Y H 0.2788(2) -0.00829(8) 0.47229(14) 0.0615(5) Uiso 1.000000 R
H00O H 0.39228(18) 0.07793(8) 0.56052(13) 0.0532(4) Uiso 1.000000 R
H00P H 0.40876(14) 0.57294(7) 0.50623(12) 0.0440(4) Uiso 1.000000 R
H00E H 0.38604(15) 0.68743(7) 0.46061(12) 0.0448(4) Uiso 1.000000 R
H00I H 0.68117(15) 0.74219(7) 0.66265(11) 0.0411(3) Uiso 1.000000 R
H009 H 0.69547(14) 0.62871(7) 0.71236(10) 0.0408(3) Uiso 1.000000 R
H00T H 0.28090(16) 0.85945(7) 0.46611(11) 0.0479(4) Uiso 1.000000 R
H00R H 0.21584(18) 0.88371(9) 0.30724(15) 0.0641(5) Uiso 1.000000 R
H011 H 0.3702(2) 0.85100(9) 0.18260(13) 0.0693(6) Uiso 1.000000 R
H00Z H 0.5889(2) 0.79413(9) 0.21528(13) 0.0644(5) Uiso 1.000000 R
H00Q H 0.65300(19) 0.76871(7) 0.37213(12) 0.0518(4) Uiso 1.000000 R
H00G H 0.60422(16) 0.92147(7) 0.49656(12) 0.0463(4) Uiso 1.000000 R
H00U H 0.62281(16) 1.01442(7) 0.60164(13) 0.0541(4) Uiso 1.000000 R
H00X H 0.55991(17) 1.00247(8) 0.76142(14) 0.0538(4) Uiso 1.000000 R
H00S H 0.48249(15) 0.89499(8) 0.81852(12) 0.0488(4) Uiso 1.000000 R
H00D H 0.46254(14) 0.80193(7) 0.71430(11) 0.0424(4) Uiso 1.000000 R
H00F H 0.64987(17) 0.38119(7) 0.75412(12) 0.0504(4) Uiso 1.000000 R
H00H H 0.48695(15) 0.30449(7) 0.62849(11) 0.0446(3) Uiso 1.000000 R
H00K H 0.70525(16) 0.50913(7) 0.76446(12) 0.0493(4) Uiso 1.000000 R


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
S001 C00M 1.7315(16) . ?
S001 C00W 1.7512(15) . ?
O002 C005 1.3715(16) . ?
O002 C00A 1.3639(16) . ?
N003 C006 1.4043(17) . ?
N003 C007 1.4270(19) . ?
N003 C008 1.4255(18) . ?
N004 C00J 1.3844(19) . ?
N004 C00W 1.2989(19) . ?
C005 C00F 1.370(2) . ?
C005 C00H 1.415(2) . ?
C006 C00E 1.4001(19) . ?
C006 C00I 1.397(2) . ?
C007 C00Q 1.389(2) . ?
C007 C00T 1.389(2) . ?
C008 C00D 1.386(2) . ?
C008 C00G 1.3942(18) . ?
C009 C00I 1.3787(19) . ?
C009 C00L 1.3974(19) . ?
C00A C00K 1.371(2) . ?
C00A C00L 1.4563(19) . ?
N00B C00N 1.143(2) . ?
C00C C00H 1.351(2) . ?
C00C C00N 1.440(2) . ?
C00C C00W 1.4640(19) . ?
C00D C00S 1.387(2) . ?
C00E C00P 1.3846(19) . ?
C00F C00K 1.407(2) . ?
C00G C00U 1.392(2) . ?
C00J C00M 1.403(2) . ?
C00J C00O 1.397(2) . ?
C00L C00P 1.395(2) . ?
C00M C00V 1.385(2) . ?
C00O C00Y 1.375(2) . ?
C00Q C00Z 1.380(3) . ?
C00R C00T 1.398(3) . ?
C00R C011 1.385(3) . ?
C00S C00X 1.390(2) . ?
C00U C00X 1.375(3) . ?
C00V C010 1.381(3) . ?
C00Y C010 1.394(3) . ?
C00Z C011 1.382(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00W S001 C00M 89.10(7) . . ?
C00A O002 C005 107.04(10) . . ?
C007 N003 C006 119.22(12) . . ?
C008 N003 C006 122.32(12) . . ?
C008 N003 C007 118.35(11) . . ?
C00W N004 C00J 110.82(13) . . ?
C00F C005 O002 109.18(12) . . ?
C00H C005 O002 119.81(13) . . ?
C00H C005 C00F 130.92(13) . . ?
C00E C006 N003 120.37(12) . . ?
C00I C006 N003 121.45(12) . . ?
C00I C006 C00E 118.17(12) . . ?
C00Q C007 N003 119.80(13) . . ?
C00T C007 N003 120.15(13) . . ?
C00T C007 C00Q 120.05(15) . . ?
C00D C008 N003 121.51(12) . . ?
C00G C008 N003 119.45(13) . . ?
C00G C008 C00D 119.01(13) . . ?
C00L C009 C00I 121.18(13) . . ?
C00K C00A O002 110.16(11) . . ?
C00L C00A O002 116.80(12) . . ?
C00L C00A C00K 133.03(13) . . ?
C00N C00C C00H 123.19(13) . . ?
C00W C00C C00H 120.58(12) . . ?
C00W C00C C00N 116.24(12) . . ?
C00S C00D C008 120.89(13) . . ?
C00P C00E C006 120.92(13) . . ?
C00K C00F C005 107.43(13) . . ?
C00U C00G C008 119.69(15) . . ?
C00C C00H C005 128.89(13) . . ?
C009 C00I C006 120.72(13) . . ?
C00M C00J N004 115.17(13) . . ?
C00O C00J N004 125.14(14) . . ?
C00O C00J C00M 119.69(14) . . ?
C00F C00K C00A 106.16(13) . . ?
C00A C00L C009 119.78(13) . . ?
C00P C00L C009 118.25(12) . . ?
C00P C00L C00A 121.97(12) . . ?
C00J C00M S001 109.30(11) . . ?
C00V C00M S001 129.30(13) . . ?
C00V C00M C00J 121.39(15) . . ?
C00C C00N N00B 176.93(16) . . ?
C00Y C00O C00J 118.60(16) . . ?
C00L C00P C00E 120.70(13) . . ?
C00Z C00Q C007 120.22(16) . . ?
C011 C00R C00T 120.10(16) . . ?
C00X C00S C00D 120.02(16) . . ?
C00R C00T C007 119.37(15) . . ?
C00X C00U C00G 121.14(14) . . ?
C010 C00V C00M 118.13(17) . . ?
N004 C00W S001 115.60(11) . . ?
C00C C00W S001 121.00(10) . . ?
C00C C00W N004 123.39(13) . . ?
C00U C00X C00S 119.24(14) . . ?
C010 C00Y C00O 121.26(16) . . ?
C011 C00Z C00Q 120.17(17) . . ?
C00Y C010 C00V 120.91(15) . . ?
C00Z C011 C00R 120.09(16) . . ?


_olex2_submission_special_instructions 'No special instructions were received'
