# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2026

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

data_20241226_201-2
_database_code_depnum_ccdc_archive 'CCDC 2489701'
loop_
_audit_author_name
_audit_author_address
'Deng Hongtao'
;HuaZhong University of Science and Technology
China
;
_audit_update_record             
;
2025-09-19 deposited with the CCDC.	2026-05-28 downloaded from the CCDC.
;
_audit_creation_date             2025-09-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_chemical_formula_moiety         '0.571(C22 H11 N O3 S)'
_chemical_formula_sum            'C12.571 H6.286 N0.571 O1.714 S0.571'
_chemical_formula_weight         176.789
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   9.5234(1)
_cell_length_b                   9.8694(1)
_cell_length_c                   17.1274(1)
_cell_angle_alpha                90
_cell_angle_beta                 96.145(1)
_cell_angle_gamma                90
_cell_volume                     1600.56(3)
_cell_formula_units_Z            7
_cell_measurement_reflns_used    9915
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.8140
_cell_measurement_theta_min      4.7060
_exptl_absorpt_coefficient_mu    0.955
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.29599
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_F_000             655.418
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_Laue_measured_fraction_full 0.9990
_diffrn_reflns_Laue_measured_fraction_max 0.9892
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16960
_diffrn_reflns_point_group_measured_fraction_full 0.9990
_diffrn_reflns_point_group_measured_fraction_max 0.9892
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         73.97
_diffrn_reflns_theta_min         4.67
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.9990
_diffrn_measured_fraction_theta_max 0.9892
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -28.00  31.00   0.50    0.50    --    0.00 -82.00 -90.00  118
  2  ω     -5.00  89.00   0.50    0.50    --    0.00  57.00  60.00  188
  3  ω    -44.00  13.00   0.50    0.50    --    0.00 -77.00  30.00  114
  4  ω    -27.00  17.00   0.50    0.50    --    0.00 -82.00  60.00   88
  5  ω     79.00 185.00   0.50    1.00    --   95.20  30.00 -60.00  212
  6  ω      6.00 116.00   0.50    1.00    --   95.20 -82.00 -90.00  220
  7  ω     11.00 114.00   0.50    1.00    --   95.20 -61.00 -90.00  206
  8  ω     79.00 182.00   0.50    1.00    --   95.20  30.00  60.00  206
  9  ω     47.00  92.00   0.50    1.00    --   95.20 -15.00 120.00   90
 10  ω      7.00 124.00   0.50    1.00    --   95.20 -82.00  60.00  234
 11  ω     72.00 163.00   0.50    1.00    --   95.20  61.00 -30.00  182
 12  ω     16.00 108.00   0.50    1.00    --   95.20 -61.00 150.00  184
 13  ω     90.00 179.00   0.50    1.00    --   95.20  30.00 150.00  178
 14  ω     83.00 108.00   0.50    1.00    --   95.20 -82.00  90.00   50
 15  ω     31.00  56.00   0.50    1.00    --   95.20 -82.00  90.00   50
 16  ω     53.00 117.00   0.50    1.00    --   95.20 -82.00 150.00  128
 17  ω     13.00  38.00   0.50    1.00    --   95.20 -82.00 -60.00   50
 18  ω    100.00 127.00   0.50    1.00    --   95.20 -82.00 -60.00   54
 19  ω     93.00 119.00   0.50    1.00    --   95.20 -82.00-150.00   52
 20  ω     47.00 117.00   0.50    1.00    --   95.20 -61.00  30.00  140
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0231240000
_diffrn_orient_matrix_UB_12      -0.0042027000
_diffrn_orient_matrix_UB_13      0.0876132000
_diffrn_orient_matrix_UB_21      0.0162688000
_diffrn_orient_matrix_UB_22      0.1551815000
_diffrn_orient_matrix_UB_23      0.0047336000
_diffrn_orient_matrix_UB_31      -0.1602293000
_diffrn_orient_matrix_UB_32      0.0163779000
_diffrn_orient_matrix_UB_33      -0.0220388000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              12
_reflns_limit_k_min              0
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                3008
_reflns_number_total             3218
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.5989
_refine_diff_density_min         -1.2366
_refine_diff_density_rms         0.0830
_refine_ls_d_res_high            0.8021
_refine_ls_d_res_low             9.4687
_refine_ls_goodness_of_fit_ref   1.0184
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    22
_refine_ls_number_parameters     109
_refine_ls_number_reflns         3218
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0543
_refine_ls_restrained_S_all      1.0184
_refine_ls_shift/su_max          0.0005
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0453P)²+3.7392P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1284
_refine_ls_wR_factor_ref         0.1301
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00K(H00K), C00R(H00R), C00O(H00O), C00F(H00F), C00M(H00M), C00Q(H00Q),
 C00J(H00J), C00N(H00N), C00P(H00P), C00L(H00L), C00E(H00E)
;
_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
S1 S 0.12957(6) 0.37400(6) 0.59606(3) 0.01973(16) Uiso 1.000000 .
O002 O 0.42947(16) 0.64454(16) 0.47930(9) 0.0180(3) Uiso 1.000000 .
O003 O 0.20910(18) 0.35407(17) 0.34088(10) 0.0224(4) Uiso 1.000000 .
O004 O 0.10331(18) 0.28218(18) 0.44119(10) 0.0243(4) Uiso 1.000000 .
N005 N 0.3893(2) 0.8717(2) 0.45943(11) 0.0195(4) Uiso 1.000000 .
C006 C 0.2522(2) 0.7514(2) 0.54870(13) 0.0173(4) Uiso 1.000000 .
C007 C 0.2181(2) 0.6220(2) 0.58412(13) 0.0169(4) Uiso 1.000000 .
C008 C 0.3856(2) 0.5300(2) 0.35608(13) 0.0176(5) Uiso 1.000000 .
C009 C 0.1795(2) 0.6093(2) 0.66315(13) 0.0178(5) Uiso 1.000000 .
C00A C 0.2436(2) 0.4799(2) 0.46412(13) 0.0170(4) Uiso 1.000000 .
C00B C 0.3483(2) 0.5515(2) 0.43447(13) 0.0167(4) Uiso 1.000000 .
C00C C 0.2038(2) 0.5027(2) 0.54286(13) 0.0168(4) Uiso 1.000000 .
C00D C 0.3537(2) 0.7612(2) 0.49559(13) 0.0170(4) Uiso 1.000000 .
C00E C 0.1811(2) 0.8718(2) 0.56199(13) 0.0191(5) Uiso 1.000000 .
C00F C 0.1917(2) 0.7047(2) 0.72468(13) 0.0204(5) Uiso 1.000000 .
C00G C 0.1792(2) 0.3672(2) 0.41738(13) 0.0187(5) Uiso 1.000000 .
C00H C 0.3101(2) 0.4316(2) 0.31040(13) 0.0199(5) Uiso 1.000000 .
C00I C 0.1297(2) 0.4785(2) 0.67755(13) 0.0196(5) Uiso 1.000000 .
C00J C 0.4422(3) 0.4767(3) 0.20260(15) 0.0245(5) Uiso 1.000000 .
C00K C 0.0881(3) 0.4427(3) 0.75080(14) 0.0233(5) Uiso 1.000000 .
C00L C 0.2150(2) 0.9901(2) 0.52467(14) 0.0208(5) Uiso 1.000000 .
C00M C 0.4918(2) 0.6022(2) 0.32334(14) 0.0200(5) Uiso 1.000000 .
C00N C 0.3356(3) 0.4059(3) 0.23375(15) 0.0241(5) Uiso 1.000000 .
C00O C 0.1502(3) 0.6690(3) 0.79661(15) 0.0237(5) Uiso 1.000000 .
C00P C 0.3201(2) 0.9857(3) 0.47441(14) 0.0216(5) Uiso 1.000000 .
C00Q C 0.5202(3) 0.5746(3) 0.24743(14) 0.0229(5) Uiso 1.000000 .
C00R C 0.0979(3) 0.5392(3) 0.80938(15) 0.0246(5) Uiso 1.000000 .
H00K H 0.0549(3) 0.3560(3) 0.75972(14) 0.0279(6) Uiso 1.000000 R
H00R H 0.0693(3) 0.5178(3) 0.85813(15) 0.0296(6) Uiso 1.000000 R
H00O H 0.1570(3) 0.7320(3) 0.83721(15) 0.0284(6) Uiso 1.000000 R
H00F H 0.2273(2) 0.7908(2) 0.71689(13) 0.0245(6) Uiso 1.000000 R
H00M H 0.5430(2) 0.6685(2) 0.35261(14) 0.0241(6) Uiso 1.000000 R
H00Q H 0.5917(3) 0.6216(3) 0.22608(14) 0.0275(6) Uiso 1.000000 R
H00J H 0.4619(3) 0.4590(3) 0.15157(15) 0.0295(6) Uiso 1.000000 R
H00N H 0.2821(3) 0.3422(3) 0.20366(15) 0.0289(6) Uiso 1.000000 R
H00P H 0.3436(2) 1.0654(3) 0.44999(14) 0.0259(6) Uiso 1.000000 R
H00L H 0.1684(2) 1.0707(2) 0.53308(14) 0.0250(6) Uiso 1.000000 R
H00E H 0.1111(2) 0.8725(2) 0.59590(13) 0.0229(6) 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
S1 C00C 1.755(2) . ?
S1 C00I 1.735(2) . ?
O002 C00B 1.380(3) . ?
O002 C00D 1.403(3) . ?
O003 C00G 1.376(3) . ?
O003 C00H 1.376(3) . ?
O004 C00G 1.207(3) . ?
N005 C00D 1.316(3) . ?
N005 C00P 1.342(3) . ?
C006 C007 1.465(3) . ?
C006 C00D 1.400(3) . ?
C006 C00E 1.399(3) . ?
C007 C009 1.445(3) . ?
C007 C00C 1.373(3) . ?
C008 C00B 1.441(3) . ?
C008 C00H 1.397(3) . ?
C008 C00M 1.402(3) . ?
C009 C00F 1.409(3) . ?
C009 C00I 1.406(3) . ?
C00A C00B 1.363(3) . ?
C00A C00C 1.457(3) . ?
C00A C00G 1.466(3) . ?
C00E C00L 1.385(3) . ?
C00E H00E 0.9300 . ?
C00F C00O 1.379(3) . ?
C00F H00F 0.9300 . ?
C00H C00N 1.384(3) . ?
C00I C00K 1.401(3) . ?
C00J C00N 1.386(3) . ?
C00J C00Q 1.398(4) . ?
C00J H00J 0.9300 . ?
C00K C00R 1.380(3) . ?
C00K H00K 0.9300 . ?
C00L C00P 1.389(3) . ?
C00L H00L 0.9300 . ?
C00M C00Q 1.383(3) . ?
C00M H00M 0.9300 . ?
C00N H00N 0.9300 . ?
C00O C00R 1.399(4) . ?
C00O H00O 0.9300 . ?
C00P H00P 0.9300 . ?
C00Q H00Q 0.9300 . ?
C00R H00R 0.9300 . ?

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
C00I S1 C00C 91.25(11) . . ?
C00D O002 C00B 112.81(17) . . ?
C00H O003 C00G 122.23(18) . . ?
C00P N005 C00D 116.6(2) . . ?
C00D C006 C007 121.9(2) . . ?
C00E C006 C007 122.7(2) . . ?
C00E C006 C00D 115.2(2) . . ?
C009 C007 C006 123.6(2) . . ?
C00C C007 C006 123.3(2) . . ?
C00C C007 C009 112.7(2) . . ?
C00H C008 C00B 117.4(2) . . ?
C00M C008 C00B 123.9(2) . . ?
C00M C008 C00H 118.6(2) . . ?
C00F C009 C007 129.3(2) . . ?
C00I C009 C007 111.6(2) . . ?
C00I C009 C00F 119.0(2) . . ?
C00C C00A C00B 122.6(2) . . ?
C00G C00A C00B 118.0(2) . . ?
C00G C00A C00C 119.2(2) . . ?
C008 C00B O002 115.90(19) . . ?
C00A C00B O002 121.7(2) . . ?
C00A C00B C008 122.3(2) . . ?
C007 C00C S1 112.14(16) . . ?
C00A C00C S1 121.89(17) . . ?
C00A C00C C007 126.0(2) . . ?
N005 C00D O002 114.99(19) . . ?
C006 C00D O002 118.54(19) . . ?
C006 C00D N005 126.4(2) . . ?
C00L C00E C006 120.0(2) . . ?
H00E C00E C006 119.99(13) . . ?
H00E C00E C00L 119.99(14) . . ?
C00O C00F C009 119.3(2) . . ?
H00F C00F C009 120.36(13) . . ?
H00F C00F C00O 120.36(15) . . ?
O004 C00G O003 116.7(2) . . ?
C00A C00G O003 118.3(2) . . ?
C00A C00G O004 125.0(2) . . ?
C008 C00H O003 120.9(2) . . ?
C00N C00H O003 117.3(2) . . ?
C00N C00H C008 121.8(2) . . ?
C009 C00I S1 112.07(17) . . ?
C00K C00I S1 126.46(19) . . ?
C00K C00I C009 121.5(2) . . ?
C00Q C00J C00N 120.4(2) . . ?
H00J C00J C00N 119.81(15) . . ?
H00J C00J C00Q 119.81(14) . . ?
C00R C00K C00I 118.2(2) . . ?
H00K C00K C00I 120.88(14) . . ?
H00K C00K C00R 120.88(15) . . ?
C00P C00L C00E 118.6(2) . . ?
H00L C00L C00E 120.71(14) . . ?
H00L C00L C00P 120.71(14) . . ?
C00Q C00M C008 119.9(2) . . ?
H00M C00M C008 120.07(13) . . ?
H00M C00M C00Q 120.07(14) . . ?
C00J C00N C00H 118.9(2) . . ?
H00N C00N C00H 120.57(14) . . ?
H00N C00N C00J 120.57(15) . . ?
C00R C00O C00F 120.9(2) . . ?
H00O C00O C00F 119.53(15) . . ?
H00O C00O C00R 119.53(14) . . ?
C00L C00P N005 123.1(2) . . ?
H00P C00P N005 118.45(13) . . ?
H00P C00P C00L 118.45(14) . . ?
C00M C00Q C00J 120.4(2) . . ?
H00Q C00Q C00J 119.79(14) . . ?
H00Q C00Q C00M 119.79(14) . . ?
C00O C00R C00K 121.1(2) . . ?
H00R C00R C00K 119.47(15) . . ?
H00R C00R C00O 119.47(14) . . ?

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 C00C C007 C006 -168.32(15) . . . . ?
S1 C00C C007 C009 4.74(18) . . . . ?
S1 C00C C00A C00B -152.56(18) . . . . ?
S1 C00C C00A C00G 21.3(2) . . . . ?
S1 C00I C009 C007 -0.20(19) . . . . ?
S1 C00I C009 C00F -177.37(16) . . . . ?
S1 C00I C00K C00R 178.8(2) . . . . ?
O002 C00B C008 C00H 176.9(2) . . . . ?
O002 C00B C008 C00M -3.5(2) . . . . ?
O002 C00B C00A C00C 4.2(3) . . . . ?
O002 C00B C00A C00G -169.7(2) . . . . ?
O002 C00D N005 C00P -179.22(19) . . . . ?
O002 C00D C006 C007 -3.3(2) . . . . ?
O002 C00D C006 C00E 180.0(2) . . . . ?
O003 C00G C00A C00B -11.3(2) . . . . ?
O003 C00G C00A C00C 174.65(19) . . . . ?
O003 C00H C008 C00B -3.2(3) . . . . ?
O003 C00H C008 C00M 177.2(2) . . . . ?
O003 C00H C00N C00J -176.4(2) . . . . ?
O004 C00G O003 C00H -170.1(2) . . . . ?
O004 C00G C00A C00B 167.2(2) . . . . ?
O004 C00G C00A C00C -6.9(3) . . . . ?
N005 C00D O002 C00B -109.8(2) . . . . ?
N005 C00D C006 C007 178.4(2) . . . . ?
N005 C00D C006 C00E 1.6(3) . . . . ?
N005 C00P C00L C00E 0.9(3) . . . . ?
C006 C007 C009 C00F -13.1(3) . . . . ?
C006 C007 C009 C00I 170.1(2) . . . . ?
C006 C007 C00C C00A 11.6(3) . . . . ?
C006 C00D O002 C00B 71.7(2) . . . . ?
C006 C00D N005 C00P -0.8(3) . . . . ?
C006 C00E C00L C00P -0.0(3) . . . . ?
C007 C006 C00E C00L -177.8(2) . . . . ?
C007 C009 C00F C00O -178.7(3) . . . . ?
C007 C009 C00I C00K 179.07(19) . . . . ?
C007 C00C S1 C00I -4.11(18) . . . . ?
C007 C00C C00A C00B 27.5(3) . . . . ?
C007 C00C C00A C00G -158.7(2) . . . . ?
C008 C00B O002 C00D 112.7(2) . . . . ?
C008 C00B C00A C00C -179.0(2) . . . . ?
C008 C00B C00A C00G 7.2(3) . . . . ?
C008 C00H O003 C00G -1.3(3) . . . . ?
C008 C00H C00N C00J 2.2(3) . . . . ?
C008 C00M C00Q C00J 1.1(3) . . . . ?
C009 C007 C006 C00D 145.7(2) . . . . ?
C009 C007 C006 C00E -37.8(3) . . . . ?
C009 C007 C00C C00A -175.29(18) . . . . ?
C009 C00F C00O C00R 0.7(3) . . . . ?
C009 C00I S1 C00C 2.39(18) . . . . ?
C009 C00I C00K C00R -0.3(3) . . . . ?
C00A C00B O002 C00D -70.3(2) . . . . ?
C00A C00B C008 C00H -0.1(3) . . . . ?
C00A C00B C008 C00M 179.5(2) . . . . ?
C00A C00C S1 C00I 175.92(19) . . . . ?
C00A C00G O003 C00H 8.5(3) . . . . ?
C00B C008 C00H C00N 178.3(2) . . . . ?
C00B C008 C00M C00Q -179.9(2) . . . . ?
C00C S1 C00I C00K -176.84(16) . . . . ?
C00C C007 C006 C00D -41.9(3) . . . . ?
C00C C007 C006 C00E 134.5(2) . . . . ?
C00C C007 C009 C00F 173.85(19) . . . . ?
C00C C007 C009 C00I -2.9(2) . . . . ?
C00D N005 C00P C00L -0.5(2) . . . . ?
C00D C006 C00E C00L -1.1(2) . . . . ?
C00F C009 C00I C00K 1.9(3) . . . . ?
C00F C00O C00R C00K 0.9(3) . . . . ?
C00G O003 C00H C00N 177.3(2) . . . . ?
C00H C008 C00M C00Q -0.4(3) . . . . ?
C00H C00N C00J C00Q -1.5(3) . . . . ?
C00I C009 C00F C00O -2.1(3) . . . . ?
C00I C00K C00R C00O -1.1(3) . . . . ?
C00M C008 C00H C00N -1.3(3) . . . . ?
C00M C00Q C00J C00N -0.1(3) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.848
_oxdiff_exptl_absorpt_empirical_full_min 0.416
####################################################################### 
# 
# 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_20250703_dht-385-1
_database_code_depnum_ccdc_archive 'CCDC 2489711'
loop_
_audit_author_name
_audit_author_address
'Deng Hongtao'
;HuaZhong University of Science and Technology
China
;
_audit_update_record             
;
2025-09-19 deposited with the CCDC.	2026-05-28 downloaded from the CCDC.
;
_audit_creation_date             2025-07-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.05.31 svn.r86d253d1 for OlexSys, GUI svn.r7254)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.333(C26 H20 N4 O5 S)'
_chemical_formula_sum            'C8.67 H6.67 N1.33 O1.67 S0.33'
_chemical_formula_weight         166.83
_chemical_absolute_configuration ?
_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   11.04690(10)
_cell_length_b                   11.59320(10)
_cell_length_c                   22.39950(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2868.68(4)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    36119
_cell_measurement_temperature    99.98(10)
_cell_measurement_theta_max      73.9400
_cell_measurement_theta_min      3.9530
_cell_oxdiff_angle_alpha         90.0013(5)
_cell_oxdiff_angle_beta          90.0177(5)
_cell_oxdiff_angle_gamma         89.9834(5)
_cell_oxdiff_length_a            11.04547(6)
_cell_oxdiff_length_b            11.59220(8)
_cell_oxdiff_length_c            22.40430(12)
_cell_oxdiff_measurement_reflns_used 36119
_cell_oxdiff_volume              2868.68(3)
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.329
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.23312
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            51808
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.339
_diffrn_reflns_theta_min         3.947
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.98(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      6.00  31.00   0.50    0.50    --    0.00  10.00 -75.00   50
  2  ω     56.00  82.00   0.50    0.50    --    0.00  10.00 -75.00   52
  3  ω     94.00 127.00   0.50    0.50    --   95.80  10.00 -75.00   66
  4  ω    160.00 185.00   0.50    0.50    --   95.80  10.00 -75.00   50
  5  ω    -21.00  33.00   0.50    0.50    --    0.00  57.00 -60.00  108
  6  ω    -16.00  17.00   0.50    0.50    --    0.00  37.00-120.00   66
  7  ω    -63.00 -28.00   0.50    0.50    --    0.00 -57.00 -60.00   70
  8  ω    -45.00  29.00   0.50    0.50    --    0.00 -77.00  30.00  148
  9  ω    -12.00  21.00   0.50    0.50    --    0.00 -57.00 -60.00   66
 10  ω    -20.00  17.00   0.50    0.50    --    0.00 -37.00  60.00   74
 11  ω    -17.00   8.00   0.50    0.50    --    0.00 -82.00-120.00   50
 12  ω     20.00  62.00   0.50    0.50    --    0.00  37.00-120.00   84
 13  ω    -55.00 -30.00   0.50    0.50    --    0.00 -10.00 110.00   50
 14  ω    -66.00  21.00   0.50    0.50    --    0.00 -57.00  90.00  174
 15  ω     67.00  92.00   0.50    0.50    --   95.80  74.00  29.61   50
 16  ω     78.00 116.00   0.50    0.50    --   95.80  45.00   0.00   76
 17  ω     67.00  92.00   0.50    0.50    --   95.80  75.00 -40.37   50
 18  ω     73.00  99.00   0.50    0.50    --   95.80  61.00   0.00   52
 19  ω     82.00 127.00   0.50    0.50    --   95.80 -82.00 -60.00   90
 20  ω     68.00  94.00   0.50    0.50    --   95.80  73.00 -59.09   52
 21  ω      6.00 124.00   0.50    0.50    --   95.80 -77.00  30.00  236
 22  ω     29.00  72.00   0.50    0.50    --   95.80 -82.00 -60.00   86
 23  ω     71.00  97.00   0.50    0.50    --   95.80  64.00  81.62   52
 24  ω     75.00 101.00   0.50    0.50    --   95.80  61.00  30.00   52
 25  ω     72.00  98.00   0.50    0.50    --   95.80  61.00 -60.00   52
 26  ω     71.00  97.00   0.50    0.50    --   95.80  65.00   1.19   52
 27  ω     73.00 100.00   0.50    0.50    --   95.80  61.00 -30.00   54
 28  ω    160.00 185.00   0.50    0.50    --   95.80  61.00 -30.00   50
 29  ω     79.00 134.00   0.50    0.50    --   95.80  45.00  30.00  110
 30  ω     78.00 111.00   0.50    0.50    --   95.80  45.00  90.00   66
 31  ω     70.00  96.00   0.50    0.50    --   95.80  70.00 -20.38   52
 32  ω     73.00  99.00   0.50    0.50    --   95.80  61.00  90.00   52
 33  ω     72.00  98.00   0.50    0.50    --   95.80  61.00 -48.72   52
 34  ω     73.00  99.00   0.50    0.50    --   95.80  62.00  65.33   52
 35  ω    160.00 185.00   0.50    0.50    --   95.80  64.00  14.12   50
 36  ω     69.00  94.00   0.50    0.50    --   95.80  69.00  61.96   50
 37  ω     68.00  94.00   0.50    0.50    --   95.80  72.00  73.78   52
 38  ω     74.00 100.00   0.50    0.50    --   95.80  56.00  50.29   52
 39  ω      6.00 100.00   0.50    0.50    --   95.80 -61.00 -60.00  188
 40  ω     72.00  97.00   0.50    0.50    --   95.80  64.00  14.12   50
 41  ω     79.00 105.00   0.50    0.50    --   95.80  50.00  75.24   52
 42  ω     69.00  95.00   0.50    0.50    --   95.80  70.00 -52.55   52
 43  ω     82.00 107.00   0.50    0.50    --   95.80  30.00 -30.00   50
 44  ω    116.00 181.00   0.50    0.50    --   95.80  30.00 -30.00  130
 45  ω     79.00 111.00   0.50    0.50    --   95.80  45.00 -60.00   64
 46  ω     77.00 103.00   0.50    0.50    --   95.80  46.00 -34.62   52
 47  ω     70.00  96.00   0.50    0.50    --   95.80  70.00 -23.59   52
 48  ω     68.00  94.00   0.50    0.50    --   95.80  73.00  55.74   52
 49  ω     67.00  93.00   0.50    0.50    --   95.80  74.00 105.97   52
 50  ω    137.00 182.00   0.50    0.50    --   95.80  74.00 105.97   90
 51  ω    160.00 185.00   0.50    0.50    --   95.80  67.00  47.59   50
 52  ω     97.00 176.00   0.50    0.50    --   95.80  82.00-180.00  158
 53  ω     76.00 180.00   0.50    0.50    --   95.80  45.00  60.00  208
 54  ω     85.00 184.00   0.50    0.50    --   95.80  30.00   0.00  198
 55  ω     70.00  95.00   0.50    0.50    --   95.80  66.00  71.53   50
 56  ω     71.00  97.00   0.50    0.50    --   95.80  67.00  47.59   52
 57  ω     72.00  98.00   0.50    0.50    --   95.80  73.00  79.73   52
 58  ω    121.00 147.00   0.50    0.50    --   95.80  45.00  90.00   52
 59  ω     73.00  99.00   0.50    0.50    --   95.80  58.00  43.56   52
 60  ω     72.00  98.00   0.50    0.50    --   95.80  61.00  60.00   52
 61  ω     73.00  99.00   0.50    0.50    --   95.80  57.00  -8.46   52
 62  ω     71.00  97.00   0.50    0.50    --   95.80  66.00  67.32   52
 63  ω     71.00  97.00   0.50    0.50    --   95.80  68.00  17.22   52
 64  ω     41.00  66.00   0.50    0.50    --   95.80 -10.00 110.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0194060000
_diffrn_orient_matrix_UB_12      0.0161473000
_diffrn_orient_matrix_UB_13      0.0675761000
_diffrn_orient_matrix_UB_21      0.1380850000
_diffrn_orient_matrix_UB_22      0.0051116000
_diffrn_orient_matrix_UB_23      0.0093296000
_diffrn_orient_matrix_UB_31      -0.0030182000
_diffrn_orient_matrix_UB_32      0.1318128000
_diffrn_orient_matrix_UB_33      -0.0086385000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.769
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.984
_reflns_number_gt                5649
_reflns_number_total             5774
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.795
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.107
_refine_ls_abs_structure_details 
;
 Flack x determined using 2415 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.030(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         5774
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0559
_refine_ls_restrained_S_all      1.108
_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)+(0.0932P)²+3.9401P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1646
_refine_ls_wR_factor_ref         0.1654
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00N(H00A,H00B), C010(H01A,H01B), C012(H01C,H01D)
2.b Aromatic/amide H refined with riding coordinates:
 N009(H009), N00C(H00C), C00G(H00G), C00I(H00I), C00K(H00K), C00O(H00O),
 C00Q(H00Q), C00R(H00R), C00T(H00T), C00V(H00V), C00W(H00W), C00Y(H00Y),
 C011(H011), C013(H013)
;
_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 0.59446(9) 0.23921(9) 0.64013(4) 0.0193(2) Uani 1 1 d . . . . .
O002 O 0.4489(3) 0.2725(3) 0.79949(14) 0.0240(7) Uani 1 1 d . . . . .
O005 O 1.2575(3) 0.7286(4) 0.57611(18) 0.0375(9) Uani 1 1 d . . . . .
O006 O -0.0211(3) 0.6242(3) 0.80152(17) 0.0345(8) Uani 1 1 d . . . . .
O007 O 0.1049(3) 0.7641(3) 0.78179(18) 0.0374(8) Uani 1 1 d . . . . .
O008 O 1.2454(3) 0.5460(4) 0.55607(18) 0.0385(9) Uani 1 1 d . . . . .
N009 N 0.6715(3) 0.5265(3) 0.67654(16) 0.0186(7) Uani 1 1 d . . . . .
H009 H 0.649483 0.490217 0.644856 0.022 Uiso 1 1 calc R U . . .
N10 N 0.0736(3) 0.6613(3) 0.77931(17) 0.0229(8) Uani 1 1 d . . . . .
N11 N 1.2018(3) 0.6364(4) 0.57534(18) 0.0278(9) Uani 1 1 d . . . . .
N00C N 0.7363(3) 0.6279(3) 0.67203(17) 0.0207(7) Uani 1 1 d . . . . .
H00C H 0.705416 0.691472 0.684583 0.025 Uiso 1 1 calc R U . . .
C00D C 0.5223(4) 0.3540(4) 0.79414(19) 0.0187(8) Uani 1 1 d . . . . .
C00E C 0.3933(4) 0.3482(4) 0.66205(18) 0.0174(8) Uani 1 1 d . . . . .
C00F C 0.8496(4) 0.6272(4) 0.64766(18) 0.0180(8) Uani 1 1 d . . . . .
C00G C 0.3394(4) 0.5448(4) 0.69816(19) 0.0197(8) Uani 1 1 d . . . . .
H00G H 0.412912 0.571045 0.683200 0.024 Uiso 1 1 calc R U . . .
C00H C 0.1542(4) 0.5797(4) 0.7489(2) 0.0184(8) Uani 1 1 d . . . . .
C00I C 0.1187(4) 0.4657(4) 0.74258(19) 0.0204(9) Uani 1 1 d . . . . .
H00I H 0.044577 0.440662 0.757402 0.024 Uiso 1 1 calc R U . . .
C00J C 0.5644(4) 0.3910(3) 0.73637(19) 0.0173(8) Uani 1 1 d . . . . .
C00K C 1.0222(4) 0.5288(4) 0.60630(19) 0.0203(9) Uani 1 1 d . . . . .
H00K H 1.059795 0.461291 0.593715 0.024 Uiso 1 1 calc R U . . .
C00L C 0.6424(3) 0.4842(4) 0.73143(19) 0.0174(8) Uani 1 1 d . . . . .
C00M C 0.3691(4) 0.2787(4) 0.61100(18) 0.0174(8) Uani 1 1 d . . . . .
C00N C 0.6947(4) 0.5436(4) 0.78478(19) 0.0223(9) Uani 1 1 d . . . . .
H00A H 0.649378 0.613719 0.792470 0.027 Uiso 1 1 calc R U . . .
H00B H 0.777789 0.565262 0.776284 0.027 Uiso 1 1 calc R U . . .
C00O C 0.9095(4) 0.7322(4) 0.64023(19) 0.0214(8) Uani 1 1 d . . . . .
H00O H 0.870363 0.800232 0.650722 0.026 Uiso 1 1 calc R U . . .
C00P C 0.3081(4) 0.4278(3) 0.69119(19) 0.0160(8) Uani 1 1 d . . . . .
C00Q C 0.9087(4) 0.5239(4) 0.63082(18) 0.0192(8) Uani 1 1 d . . . . .
H00Q H 0.870766 0.453131 0.636363 0.023 Uiso 1 1 calc R U . . .
C00R C 0.1958(4) 0.3897(4) 0.71372(19) 0.0201(9) Uani 1 1 d . . . . .
H00R H 0.173345 0.312936 0.709171 0.024 Uiso 1 1 calc R U . . .
C00S C 0.4727(4) 0.2137(4) 0.59230(18) 0.0173(8) Uani 1 1 d . . . . .
C00T C 1.0252(4) 0.7371(4) 0.61772(18) 0.0204(9) Uani 1 1 d . . . . .
H00T H 1.065362 0.807283 0.614212 0.025 Uiso 1 1 calc R U . . .
C00V C 0.2635(4) 0.6211(4) 0.7266(2) 0.0210(8) Uani 1 1 d . . . . .
H00V H 0.284611 0.698272 0.730836 0.025 Uiso 1 1 calc R U . . .
C00W C 0.3631(4) 0.1335(4) 0.5108(2) 0.0258(10) Uani 1 1 d . . . . .
H00W H 0.359161 0.084332 0.478067 0.031 Uiso 1 1 calc R U . . .
C00X C 0.5107(4) 0.3369(3) 0.68296(18) 0.0162(8) Uani 1 1 d . . . . .
C00Y C 0.4719(4) 0.1443(4) 0.5424(2) 0.0246(9) Uani 1 1 d . . . . .
H00Y H 0.541443 0.105801 0.530025 0.030 Uiso 1 1 calc R U . . .
C00Z C 1.0817(4) 0.6333(4) 0.60007(18) 0.0196(8) Uani 1 1 d . . . . .
C010 C 0.5672(4) 0.4161(4) 0.8489(2) 0.0246(9) Uani 1 1 d . . . . .
H01A H 0.570318 0.362400 0.882099 0.030 Uiso 1 1 calc R U . . .
H01B H 0.510467 0.476837 0.859248 0.030 Uiso 1 1 calc R U . . .
C011 C 0.2603(4) 0.1958(4) 0.5278(2) 0.0238(9) Uani 1 1 d . . . . .
H011 H 0.189577 0.189177 0.505531 0.029 Uiso 1 1 calc R U . . .
C012 C 0.6920(4) 0.4686(4) 0.8397(2) 0.0234(9) Uani 1 1 d . . . . .
H01C H 0.713555 0.514366 0.874397 0.028 Uiso 1 1 calc R U . . .
H01D H 0.751323 0.407358 0.835706 0.028 Uiso 1 1 calc R U . . .
C013 C 0.2623(4) 0.2672(4) 0.5774(2) 0.0213(8) Uani 1 1 d . . . . .
H013 H 0.193067 0.307514 0.588447 0.026 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 C00S 1.745(4) . ?
S1 C00X 1.749(4) . ?
O002 C00D 1.250(5) . ?
O005 N11 1.233(6) . ?
O006 N10 1.236(5) . ?
O007 N10 1.242(5) . ?
O008 N11 1.231(6) . ?
N009 H009 0.8600 . ?
N009 N00C 1.380(5) . ?
N009 C00L 1.362(6) . ?
N10 C00H 1.467(5) . ?
N11 C00Z 1.439(5) . ?
N00C H00C 0.8600 . ?
N00C C00F 1.365(5) . ?
C00D C00J 1.441(6) . ?
C00D C010 1.508(6) . ?
C00E C00M 1.424(6) . ?
C00E C00P 1.471(6) . ?
C00E C00X 1.386(6) . ?
C00F C00O 1.396(6) . ?
C00F C00Q 1.415(6) . ?
C00G H00G 0.9300 . ?
C00G C00P 1.408(6) . ?
C00G C00V 1.375(6) . ?
C00H C00I 1.386(6) . ?
C00H C00V 1.391(6) . ?
C00I H00I 0.9300 . ?
C00I C00R 1.385(6) . ?
C00J C00L 1.386(6) . ?
C00J C00X 1.476(6) . ?
C00K H00K 0.9300 . ?
C00K C00Q 1.370(6) . ?
C00K C00Z 1.385(6) . ?
C00L C00N 1.496(6) . ?
C00M C00S 1.433(6) . ?
C00M C013 1.406(6) . ?
C00N H00A 0.9700 . ?
C00N H00B 0.9700 . ?
C00N C012 1.508(6) . ?
C00O H00O 0.9300 . ?
C00O C00T 1.375(6) . ?
C00P C00R 1.410(6) . ?
C00Q H00Q 0.9300 . ?
C00R H00R 0.9300 . ?
C00S C00Y 1.378(6) . ?
C00T H00T 0.9300 . ?
C00T C00Z 1.412(6) . ?
C00V H00V 0.9300 . ?
C00W H00W 0.9300 . ?
C00W C00Y 1.400(7) . ?
C00W C011 1.399(7) . ?
C00Y H00Y 0.9300 . ?
C010 H01A 0.9700 . ?
C010 H01B 0.9700 . ?
C010 C012 1.521(6) . ?
C011 H011 0.9300 . ?
C011 C013 1.385(6) . ?
C012 H01C 0.9700 . ?
C012 H01D 0.9700 . ?
C013 H013 0.9300 . ?

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
C00S S1 C00X 92.23(19) . . ?
N00C N009 H009 120.2 . . ?
C00L N009 H009 120.2 . . ?
C00L N009 N00C 119.7(4) . . ?
O006 N10 O007 123.5(4) . . ?
O006 N10 C00H 118.4(4) . . ?
O007 N10 C00H 118.1(4) . . ?
O005 N11 C00Z 118.5(4) . . ?
O008 N11 O005 123.2(4) . . ?
O008 N11 C00Z 118.3(4) . . ?
N009 N00C H00C 120.0 . . ?
C00F N00C N009 120.0(4) . . ?
C00F N00C H00C 120.0 . . ?
O002 C00D C00J 121.4(4) . . ?
O002 C00D C010 119.8(4) . . ?
C00J C00D C010 118.8(4) . . ?
C00M C00E C00P 126.3(4) . . ?
C00X C00E C00M 113.1(4) . . ?
C00X C00E C00P 120.6(4) . . ?
N00C C00F C00O 118.5(4) . . ?
N00C C00F C00Q 122.3(4) . . ?
C00O C00F C00Q 119.1(4) . . ?
C00P C00G H00G 119.3 . . ?
C00V C00G H00G 119.3 . . ?
C00V C00G C00P 121.4(4) . . ?
C00I C00H N10 119.4(4) . . ?
C00I C00H C00V 122.5(4) . . ?
C00V C00H N10 118.1(4) . . ?
C00H C00I H00I 120.7 . . ?
C00R C00I C00H 118.7(4) . . ?
C00R C00I H00I 120.7 . . ?
C00D C00J C00X 118.1(4) . . ?
C00L C00J C00D 120.3(4) . . ?
C00L C00J C00X 121.1(4) . . ?
C00Q C00K H00K 119.7 . . ?
C00Q C00K C00Z 120.7(4) . . ?
C00Z C00K H00K 119.7 . . ?
N009 C00L C00J 119.9(4) . . ?
N009 C00L C00N 117.7(4) . . ?
C00J C00L C00N 122.4(4) . . ?
C00E C00M C00S 112.5(4) . . ?
C013 C00M C00E 129.8(4) . . ?
C013 C00M C00S 117.7(4) . . ?
C00L C00N H00A 109.2 . . ?
C00L C00N H00B 109.2 . . ?
C00L C00N C012 112.3(4) . . ?
H00A C00N H00B 107.9 . . ?
C012 C00N H00A 109.2 . . ?
C012 C00N H00B 109.2 . . ?
C00F C00O H00O 119.3 . . ?
C00T C00O C00F 121.4(4) . . ?
C00T C00O H00O 119.3 . . ?
C00G C00P C00E 119.8(4) . . ?
C00G C00P C00R 118.5(4) . . ?
C00R C00P C00E 121.6(4) . . ?
C00F C00Q H00Q 120.2 . . ?
C00K C00Q C00F 119.6(4) . . ?
C00K C00Q H00Q 120.2 . . ?
C00I C00R C00P 120.6(4) . . ?
C00I C00R H00R 119.7 . . ?
C00P C00R H00R 119.7 . . ?
C00M C00S S1 110.3(3) . . ?
C00Y C00S S1 127.1(3) . . ?
C00Y C00S C00M 122.6(4) . . ?
C00O C00T H00T 120.7 . . ?
C00O C00T C00Z 118.5(4) . . ?
C00Z C00T H00T 120.7 . . ?
C00G C00V C00H 118.3(4) . . ?
C00G C00V H00V 120.9 . . ?
C00H C00V H00V 120.9 . . ?
C00Y C00W H00W 119.5 . . ?
C011 C00W H00W 119.5 . . ?
C011 C00W C00Y 120.9(4) . . ?
C00E C00X S1 111.8(3) . . ?
C00E C00X C00J 127.6(4) . . ?
C00J C00X S1 120.5(3) . . ?
C00S C00Y C00W 117.9(4) . . ?
C00S C00Y H00Y 121.1 . . ?
C00W C00Y H00Y 121.1 . . ?
C00K C00Z N11 119.8(4) . . ?
C00K C00Z C00T 120.5(4) . . ?
C00T C00Z N11 119.6(4) . . ?
C00D C010 H01A 109.1 . . ?
C00D C010 H01B 109.2 . . ?
C00D C010 C012 112.3(4) . . ?
H01A C010 H01B 107.9 . . ?
C012 C010 H01A 109.1 . . ?
C012 C010 H01B 109.1 . . ?
C00W C011 H011 119.6 . . ?
C013 C011 C00W 120.9(4) . . ?
C013 C011 H011 119.6 . . ?
C00N C012 C010 111.0(4) . . ?
C00N C012 H01C 109.4 . . ?
C00N C012 H01D 109.4 . . ?
C010 C012 H01C 109.4 . . ?
C010 C012 H01D 109.4 . . ?
H01C C012 H01D 108.0 . . ?
C00M C013 H013 120.0 . . ?
C011 C013 C00M 120.0(4) . . ?
C011 C013 H013 120.0 . . ?

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 C00S C00Y C00W 178.5(3) . . . . ?
O002 C00D C00J C00L 177.7(4) . . . . ?
O002 C00D C00J C00X 5.2(6) . . . . ?
O002 C00D C010 C012 152.8(4) . . . . ?
O005 N11 C00Z C00K -172.4(4) . . . . ?
O005 N11 C00Z C00T 7.6(6) . . . . ?
O006 N10 C00H C00I 4.1(6) . . . . ?
O006 N10 C00H C00V -176.9(4) . . . . ?
O007 N10 C00H C00I -176.5(4) . . . . ?
O007 N10 C00H C00V 2.5(6) . . . . ?
O008 N11 C00Z C00K 5.4(6) . . . . ?
O008 N11 C00Z C00T -174.5(4) . . . . ?
N009 N00C C00F C00O 175.9(4) . . . . ?
N009 N00C C00F C00Q -5.3(6) . . . . ?
N009 C00L C00N C012 -160.7(4) . . . . ?
N10 C00H C00I C00R 179.9(4) . . . . ?
N10 C00H C00V C00G 179.9(4) . . . . ?
N00C N009 C00L C00J 171.7(4) . . . . ?
N00C N009 C00L C00N -6.7(6) . . . . ?
N00C C00F C00O C00T 177.9(4) . . . . ?
N00C C00F C00Q C00K 179.7(4) . . . . ?
C00D C00J C00L N009 -172.9(4) . . . . ?
C00D C00J C00L C00N 5.5(6) . . . . ?
C00D C00J C00X S1 -107.7(4) . . . . ?
C00D C00J C00X C00E 68.3(6) . . . . ?
C00D C010 C012 C00N 53.1(5) . . . . ?
C00E C00M C00S S1 1.5(5) . . . . ?
C00E C00M C00S C00Y -177.2(4) . . . . ?
C00E C00M C013 C011 178.3(4) . . . . ?
C00E C00P C00R C00I 178.0(4) . . . . ?
C00F C00O C00T C00Z 2.2(6) . . . . ?
C00G C00P C00R C00I -0.6(6) . . . . ?
C00H C00I C00R C00P -0.1(6) . . . . ?
C00I C00H C00V C00G -1.1(7) . . . . ?
C00J C00D C010 C012 -27.8(6) . . . . ?
C00J C00L C00N C012 20.9(6) . . . . ?
C00L N009 N00C C00F 115.8(4) . . . . ?
C00L C00J C00X S1 79.8(5) . . . . ?
C00L C00J C00X C00E -104.1(5) . . . . ?
C00L C00N C012 C010 -49.4(5) . . . . ?
C00M C00E C00P C00G -123.5(5) . . . . ?
C00M C00E C00P C00R 57.9(6) . . . . ?
C00M C00E C00X S1 -0.3(5) . . . . ?
C00M C00E C00X C00J -176.6(4) . . . . ?
C00M C00S C00Y C00W -3.1(7) . . . . ?
C00O C00F C00Q C00K -1.5(6) . . . . ?
C00O C00T C00Z N11 178.8(4) . . . . ?
C00O C00T C00Z C00K -1.1(6) . . . . ?
C00P C00E C00M C00S 177.8(4) . . . . ?
C00P C00E C00M C013 -1.1(7) . . . . ?
C00P C00E C00X S1 -178.9(3) . . . . ?
C00P C00E C00X C00J 4.8(7) . . . . ?
C00P C00G C00V C00H 0.4(6) . . . . ?
C00Q C00F C00O C00T -0.9(6) . . . . ?
C00Q C00K C00Z N11 178.7(4) . . . . ?
C00Q C00K C00Z C00T -1.4(6) . . . . ?
C00S S1 C00X C00E 1.0(3) . . . . ?
C00S S1 C00X C00J 177.6(3) . . . . ?
C00S C00M C013 C011 -0.6(6) . . . . ?
C00V C00G C00P C00E -178.2(4) . . . . ?
C00V C00G C00P C00R 0.5(6) . . . . ?
C00V C00H C00I C00R 1.0(7) . . . . ?
C00W C011 C013 C00M 0.6(7) . . . . ?
C00X S1 C00S C00M -1.4(3) . . . . ?
C00X S1 C00S C00Y 177.2(4) . . . . ?
C00X C00E C00M C00S -0.8(5) . . . . ?
C00X C00E C00M C013 -179.7(4) . . . . ?
C00X C00E C00P C00G 55.0(6) . . . . ?
C00X C00E C00P C00R -123.7(4) . . . . ?
C00X C00J C00L N009 -0.7(6) . . . . ?
C00X C00J C00L C00N 177.7(4) . . . . ?
C00Y C00W C011 C013 -1.9(7) . . . . ?
C00Z C00K C00Q C00F 2.6(6) . . . . ?
C010 C00D C00J C00L -1.7(6) . . . . ?
C010 C00D C00J C00X -174.2(4) . . . . ?
C011 C00W C00Y C00S 3.1(7) . . . . ?
C013 C00M C00S S1 -179.5(3) . . . . ?
C013 C00M C00S C00Y 1.9(6) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.405 0.250 0.000 385.7 86.4 ?
2 -0.043 -0.250 0.500 385.7 85.7 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.664
_oxdiff_exptl_absorpt_empirical_full_min 0.541
