# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# 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_20240314lj-1
_database_code_depnum_ccdc_archive 'CCDC 2401873'
loop_
_audit_author_name
_audit_author_address
'liao juan'
;University of Chinese Academy of Sciences
China
;
_audit_update_record             
;
2024-11-11 deposited with the CCDC.	2026-03-20 downloaded from the CCDC.
;
_audit_creation_date             2024-03-16
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H24 N2 O7 S'
_chemical_formula_sum            'C27 H24 N2 O7 S'
_chemical_formula_weight         520.54
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N S'
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                   8.30340(10)
_cell_length_b                   11.10390(10)
_cell_length_c                   26.7028(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2462.00(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20060
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      76.4480
_cell_measurement_theta_min      3.9600
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.606
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69701
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.73a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light colourless'
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0192
_diffrn_reflns_av_unetI/netI     0.0119
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            23700
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.591
_diffrn_reflns_theta_min         3.310
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     91.00 177.00   0.50    0.30    --  104.75  57.00 150.00  172
  2  ω     94.00 119.00   0.50    0.30    --  104.75  38.00 -90.00   50
  3  ω    -25.00  29.00   0.50    0.20    --   48.13 -19.00 -30.00  108
  4  ω    -25.00  29.00   0.50    0.20    --   48.13 -19.00  60.00  108
  5  ω     33.00  68.00   0.50    0.30    --  104.75 -57.00 120.00   70
  6  ω     18.00  93.00   0.50    0.20    --   48.13-125.00  30.00  150
  7  ω     36.00 111.00   0.50    0.30    --  104.75-125.00 -60.00  150
  8  ω     36.00 111.00   0.50    0.30    --  104.75-125.00   0.00  150
  9  ω     33.00 130.00   0.50    0.30    --  104.75 -85.00 -12.00  194
 10  ω   -119.00 -26.00   0.50    0.20    --  -48.13 -77.00 120.00  186
 11  ω   -119.00 -34.00   0.50    0.20    --  -48.13 -57.00  30.00  170
 12  ω   -119.00 -26.00   0.50    0.20    --  -48.13 -77.00 -30.00  186
 13  ω   -119.00 -37.00   0.50    0.20    --  -48.13 -45.00-170.00  164
 14  ω   -175.00 -93.00   0.50    0.30    -- -104.00 -45.00-170.00  164
 15  ω   -175.00 -90.00   0.50    0.30    -- -104.00 -57.00  60.00  170
 16  ω   -175.00 -90.00   0.50    0.30    -- -104.00 -57.00  90.00  170
 17  ω    -64.00 -32.00   0.50    0.30    -- -104.00  57.00 120.00   64
 18  ω    -64.00 -32.00   0.50    0.30    -- -104.00  57.00  60.00   64
 19  ω   -106.00 -34.00   0.50    0.30    -- -104.00 101.00-161.00  144
 20  ω    -41.00  24.00   0.50    0.20    --  -48.13  38.00-180.00  130
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1113052000
_diffrn_orient_matrix_UB_12      -0.1107569000
_diffrn_orient_matrix_UB_13      0.0029694000
_diffrn_orient_matrix_UB_21      0.1196954000
_diffrn_orient_matrix_UB_22      0.0722319000
_diffrn_orient_matrix_UB_23      0.0322387000
_diffrn_orient_matrix_UB_31      -0.0878778000
_diffrn_orient_matrix_UB_32      -0.0419199000
_diffrn_orient_matrix_UB_33      0.0477502000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.726
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.950
_reflns_number_gt                4923
_reflns_number_total             5023
_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       'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.205
_refine_diff_density_rms         0.032
_refine_ls_abs_structure_details 
;
 Flack x determined using 2023 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.003(3)
_refine_ls_extinction_coef       0.0034(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         5023
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0288
_refine_ls_restrained_S_all      1.043
_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)+(0.0524P)²+0.3206P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.0830
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C11(H11), C14(H14), C15(H15), C16(H16), C17(H17),
 C18(H18), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25)
2.c Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 0.85799(6) 0.82946(4) 0.35073(2) 0.04203(14) Uani 1 1 d . . . . .
O1 O 0.92371(18) 0.73630(13) 0.31080(6) 0.0452(3) Uani 1 1 d . . . . .
O2 O 0.8652(2) 0.94320(14) 0.32756(7) 0.0551(4) Uani 1 1 d . . . . .
O3 O 0.9358(2) 0.80564(15) 0.39690(6) 0.0544(4) Uani 1 1 d . . . . .
O4 O 0.7753(2) 0.57764(15) 0.44968(6) 0.0550(4) Uani 1 1 d . . . . .
O5 O 0.6176(3) 0.73789(18) 0.46199(6) 0.0677(5) Uani 1 1 d . . . . .
O6 O 0.2897(2) 0.70313(17) 0.31208(8) 0.0635(5) Uani 1 1 d . . . . .
O7 O 0.40704(19) 0.54953(13) 0.38881(6) 0.0496(4) Uani 1 1 d . . . . .
N1 N 0.6711(2) 0.78883(14) 0.35794(6) 0.0387(4) Uani 1 1 d . . . . .
N2 N 0.4827(2) 0.64928(16) 0.36867(7) 0.0448(4) Uani 1 1 d . . . . .
C1 C 0.8870(2) 0.61349(17) 0.31934(7) 0.0381(4) Uani 1 1 d . . . . .
C2 C 0.9838(3) 0.5333(2) 0.29372(9) 0.0446(5) Uani 1 1 d . . . . .
H2 H 1.070837 0.560693 0.275023 0.054 Uiso 1 1 calc R U . . .
C3 C 0.9494(3) 0.4118(2) 0.29627(9) 0.0465(5) Uani 1 1 d . . . . .
H3 H 1.013867 0.357309 0.279025 0.056 Uiso 1 1 calc R U . . .
C4 C 0.8194(3) 0.36947(18) 0.32430(8) 0.0427(4) Uani 1 1 d . . . . .
C5 C 0.7281(3) 0.45210(18) 0.35091(8) 0.0401(4) Uani 1 1 d . . . . .
H5 H 0.643577 0.424420 0.370658 0.048 Uiso 1 1 calc R U . . .
C6 C 0.7591(2) 0.57576(17) 0.34899(7) 0.0355(4) Uani 1 1 d . . . . .
C7 C 0.6538(2) 0.66530(17) 0.37780(7) 0.0380(4) Uani 1 1 d . . . . .
C8 C 0.6808(3) 0.6661(2) 0.43547(8) 0.0451(4) Uani 1 1 d . . . . .
C9 C 0.4191(3) 0.71750(19) 0.33189(8) 0.0430(4) Uani 1 1 d . . . . .
C10 C 0.5394(2) 0.81969(18) 0.32126(7) 0.0387(4) Uani 1 1 d . . . . .
C11 C 0.5914(3) 0.8104(2) 0.26715(8) 0.0478(5) Uani 1 1 d . . . . .
H11 H 0.609324 0.733342 0.254694 0.057 Uiso 1 1 calc R U . . .
C12 C 0.6138(4) 0.8999(3) 0.23614(10) 0.0619(6) Uani 1 1 d . . . . .
H12A H 0.601(4) 0.978(3) 0.2469(11) 0.059(8) Uiso 1 1 d . . . . .
H12B H 0.650(4) 0.885(3) 0.2012(13) 0.071(9) Uiso 1 1 d . . . . .
C13 C 0.4552(2) 0.93783(18) 0.33545(7) 0.0384(4) Uani 1 1 d . . . . .
C14 C 0.3266(3) 0.9759(2) 0.30630(9) 0.0518(5) Uani 1 1 d . . . . .
H14 H 0.298024 0.932504 0.277871 0.062 Uiso 1 1 calc R U . . .
C15 C 0.2405(3) 1.0781(2) 0.31921(10) 0.0593(6) Uani 1 1 d . . . . .
H15 H 0.154382 1.102886 0.299500 0.071 Uiso 1 1 calc R U . . .
C16 C 0.2823(3) 1.1431(2) 0.36126(10) 0.0593(6) Uani 1 1 d . . . . .
H16 H 0.225130 1.212086 0.369801 0.071 Uiso 1 1 calc R U . . .
C17 C 0.4092(4) 1.1051(2) 0.39053(10) 0.0558(6) Uani 1 1 d . . . . .
H17 H 0.437595 1.149116 0.418821 0.067 Uiso 1 1 calc R U . . .
C18 C 0.4951(3) 1.0018(2) 0.37823(8) 0.0459(5) Uani 1 1 d . . . . .
H18 H 0.579018 0.975796 0.398613 0.055 Uiso 1 1 calc R U . . .
C19 C 0.2723(4) 0.5871(3) 0.42153(12) 0.0676(7) Uani 1 1 d . . . . .
H19A H 0.296884 0.662819 0.437962 0.081 Uiso 1 1 calc R U . . .
H19B H 0.174193 0.596777 0.402216 0.081 Uiso 1 1 calc R U . . .
C20 C 0.2539(4) 0.4898(2) 0.45872(11) 0.0608(7) Uani 1 1 d . . . . .
C21 C 0.1666(5) 0.3874(3) 0.44881(17) 0.0983(14) Uani 1 1 d . . . . .
H21 H 0.111041 0.378757 0.418797 0.118 Uiso 1 1 calc R U . . .
C22 C 0.1635(7) 0.2931(3) 0.4864(2) 0.125(2) Uani 1 1 d . . . . .
H22 H 0.106103 0.222396 0.480950 0.151 Uiso 1 1 calc R U . . .
C23 C 0.2457(8) 0.3100(4) 0.5295(2) 0.125(2) Uani 1 1 d . . . . .
H23 H 0.246018 0.248723 0.553253 0.149 Uiso 1 1 calc R U . . .
C24 C 0.3272(7) 0.4121(4) 0.53952(17) 0.1149(17) Uani 1 1 d . . . . .
H24 H 0.379404 0.421858 0.570053 0.138 Uiso 1 1 calc R U . . .
C25 C 0.3320(5) 0.5002(3) 0.50458(13) 0.0833(10) Uani 1 1 d . . . . .
H25 H 0.389603 0.570107 0.511463 0.100 Uiso 1 1 calc R U . . .
C26 C 0.8113(5) 0.5698(3) 0.50289(10) 0.0736(8) Uani 1 1 d . . . . .
H26A H 0.861149 0.493654 0.509960 0.110 Uiso 1 1 calc R U . . .
H26B H 0.713284 0.576739 0.521744 0.110 Uiso 1 1 calc R U . . .
H26C H 0.883179 0.633778 0.512095 0.110 Uiso 1 1 calc R U . . .
C27 C 0.7789(4) 0.2375(2) 0.32443(11) 0.0607(6) Uani 1 1 d . . . . .
H27A H 0.870786 0.192202 0.335445 0.091 Uiso 1 1 calc R U . . .
H27B H 0.749756 0.212695 0.291200 0.091 Uiso 1 1 calc R U . . .
H27C H 0.690224 0.223240 0.346740 0.091 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 O1 1.5826(16) . ?
S1 O2 1.4075(16) . ?
S1 O3 1.4167(17) . ?
S1 N1 1.6277(17) . ?
O1 C1 1.416(2) . ?
O4 C8 1.313(3) . ?
O4 C26 1.455(3) . ?
O5 C8 1.188(3) . ?
O6 C9 1.209(3) . ?
O7 N2 1.383(2) . ?
O7 C19 1.480(3) . ?
N1 C7 1.478(2) . ?
N1 C10 1.508(2) . ?
N2 C7 1.452(3) . ?
N2 C9 1.348(3) . ?
C1 C2 1.381(3) . ?
C1 C6 1.389(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.380(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.395(3) . ?
C4 C5 1.386(3) . ?
C4 C27 1.504(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.398(3) . ?
C6 C7 1.531(3) . ?
C7 C8 1.556(3) . ?
C9 C10 1.538(3) . ?
C10 C11 1.512(3) . ?
C10 C13 1.534(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.307(4) . ?
C12 H12A 0.92(3) . ?
C12 H12B 0.99(3) . ?
C13 C14 1.388(3) . ?
C13 C18 1.385(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.384(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.379(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.378(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.391(3) . ?
C18 H18 0.9300 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.476(4) . ?
C20 C21 1.374(4) . ?
C20 C25 1.391(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.451(7) . ?
C22 H22 0.9300 . ?
C22 C23 1.352(8) . ?
C23 H23 0.9300 . ?
C23 C24 1.346(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.352(5) . ?
C25 H25 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?

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 N1 103.14(8) . . ?
O2 S1 O1 106.01(10) . . ?
O2 S1 O3 122.05(11) . . ?
O2 S1 N1 109.96(10) . . ?
O3 S1 O1 107.88(10) . . ?
O3 S1 N1 106.25(10) . . ?
C1 O1 S1 116.54(13) . . ?
C8 O4 C26 116.7(2) . . ?
N2 O7 C19 110.34(17) . . ?
C7 N1 S1 113.11(12) . . ?
C7 N1 C10 111.94(15) . . ?
C10 N1 S1 123.48(13) . . ?
O7 N2 C7 118.52(16) . . ?
C9 N2 O7 123.74(18) . . ?
C9 N2 C7 115.90(17) . . ?
C2 C1 O1 114.59(18) . . ?
C2 C1 C6 122.18(18) . . ?
C6 C1 O1 123.16(17) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 119.0(2) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 121.0(2) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 C27 120.2(2) . . ?
C5 C4 C3 118.37(19) . . ?
C5 C4 C27 121.4(2) . . ?
C4 C5 H5 119.0 . . ?
C4 C5 C6 122.0(2) . . ?
C6 C5 H5 119.0 . . ?
C1 C6 C5 117.27(18) . . ?
C1 C6 C7 121.81(17) . . ?
C5 C6 C7 120.92(18) . . ?
N1 C7 C6 111.52(15) . . ?
N1 C7 C8 109.61(16) . . ?
N2 C7 N1 98.54(15) . . ?
N2 C7 C6 113.26(17) . . ?
N2 C7 C8 107.94(17) . . ?
C6 C7 C8 114.74(17) . . ?
O4 C8 C7 111.58(17) . . ?
O5 C8 O4 126.4(2) . . ?
O5 C8 C7 122.0(2) . . ?
O6 C9 N2 126.4(2) . . ?
O6 C9 C10 126.4(2) . . ?
N2 C9 C10 107.14(17) . . ?
N1 C10 C9 100.56(16) . . ?
N1 C10 C11 113.46(16) . . ?
N1 C10 C13 111.36(15) . . ?
C11 C10 C9 108.17(17) . . ?
C11 C10 C13 115.14(18) . . ?
C13 C10 C9 106.83(16) . . ?
C10 C11 H11 116.8 . . ?
C12 C11 C10 126.5(2) . . ?
C12 C11 H11 116.8 . . ?
C11 C12 H12A 120.2(18) . . ?
C11 C12 H12B 121.0(18) . . ?
H12A C12 H12B 119(3) . . ?
C14 C13 C10 118.21(18) . . ?
C18 C13 C10 122.24(18) . . ?
C18 C13 C14 119.4(2) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.5(2) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.1(2) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.6(2) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 119.6 . . ?
C16 C17 C18 120.7(2) . . ?
C18 C17 H17 119.6 . . ?
C13 C18 C17 119.7(2) . . ?
C13 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
O7 C19 H19A 110.6 . . ?
O7 C19 H19B 110.6 . . ?
H19A C19 H19B 108.8 . . ?
C20 C19 O7 105.6(2) . . ?
C20 C19 H19A 110.6 . . ?
C20 C19 H19B 110.6 . . ?
C21 C20 C19 122.1(3) . . ?
C21 C20 C25 119.0(3) . . ?
C25 C20 C19 118.9(3) . . ?
C20 C21 H21 120.9 . . ?
C20 C21 C22 118.3(4) . . ?
C22 C21 H21 120.9 . . ?
C21 C22 H22 120.7 . . ?
C23 C22 C21 118.7(4) . . ?
C23 C22 H22 120.7 . . ?
C22 C23 H23 118.7 . . ?
C24 C23 C22 122.7(5) . . ?
C24 C23 H23 118.7 . . ?
C23 C24 H24 120.4 . . ?
C23 C24 C25 119.2(5) . . ?
C25 C24 H24 120.4 . . ?
C20 C25 H25 118.9 . . ?
C24 C25 C20 122.2(4) . . ?
C24 C25 H25 118.9 . . ?
O4 C26 H26A 109.5 . . ?
O4 C26 H26B 109.5 . . ?
O4 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C4 C27 H27A 109.5 . . ?
C4 C27 H27B 109.5 . . ?
C4 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

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 O1 C1 C2 -161.19(15) . . . . ?
S1 O1 C1 C6 21.9(3) . . . . ?
S1 N1 C7 N2 -167.63(14) . . . . ?
S1 N1 C7 C6 -48.39(19) . . . . ?
S1 N1 C7 C8 79.78(18) . . . . ?
S1 N1 C10 C9 155.21(14) . . . . ?
S1 N1 C10 C11 39.9(2) . . . . ?
S1 N1 C10 C13 -91.89(18) . . . . ?
O1 S1 N1 C7 61.98(15) . . . . ?
O1 S1 N1 C10 -78.32(16) . . . . ?
O1 C1 C2 C3 -174.7(2) . . . . ?
O1 C1 C6 C5 174.76(18) . . . . ?
O1 C1 C6 C7 -4.1(3) . . . . ?
O2 S1 O1 C1 -162.67(15) . . . . ?
O2 S1 N1 C7 174.68(14) . . . . ?
O2 S1 N1 C10 34.39(19) . . . . ?
O3 S1 O1 C1 65.06(16) . . . . ?
O3 S1 N1 C7 -51.38(16) . . . . ?
O3 S1 N1 C10 168.33(15) . . . . ?
O6 C9 C10 N1 178.8(2) . . . . ?
O6 C9 C10 C11 -62.0(3) . . . . ?
O6 C9 C10 C13 62.5(3) . . . . ?
O7 N2 C7 N1 -170.37(16) . . . . ?
O7 N2 C7 C6 71.7(2) . . . . ?
O7 N2 C7 C8 -56.5(2) . . . . ?
O7 N2 C9 O6 1.0(4) . . . . ?
O7 N2 C9 C10 178.94(17) . . . . ?
O7 C19 C20 C21 -83.6(3) . . . . ?
O7 C19 C20 C25 94.1(3) . . . . ?
N1 S1 O1 C1 -47.10(16) . . . . ?
N1 C7 C8 O4 -134.75(19) . . . . ?
N1 C7 C8 O5 47.1(3) . . . . ?
N1 C10 C11 C12 -109.4(3) . . . . ?
N1 C10 C13 C14 -177.48(19) . . . . ?
N1 C10 C13 C18 -2.6(3) . . . . ?
N2 O7 C19 C20 -152.6(2) . . . . ?
N2 C7 C8 O4 118.93(19) . . . . ?
N2 C7 C8 O5 -59.2(3) . . . . ?
N2 C9 C10 N1 0.8(2) . . . . ?
N2 C9 C10 C11 120.00(19) . . . . ?
N2 C9 C10 C13 -115.50(18) . . . . ?
C1 C2 C3 C4 -0.2(3) . . . . ?
C1 C6 C7 N1 17.9(3) . . . . ?
C1 C6 C7 N2 128.0(2) . . . . ?
C1 C6 C7 C8 -107.4(2) . . . . ?
C2 C1 C6 C5 -1.9(3) . . . . ?
C2 C1 C6 C7 179.21(19) . . . . ?
C2 C3 C4 C5 -2.0(3) . . . . ?
C2 C3 C4 C27 176.8(2) . . . . ?
C3 C4 C5 C6 2.3(3) . . . . ?
C4 C5 C6 C1 -0.4(3) . . . . ?
C4 C5 C6 C7 178.52(18) . . . . ?
C5 C6 C7 N1 -160.95(17) . . . . ?
C5 C6 C7 N2 -50.9(3) . . . . ?
C5 C6 C7 C8 73.7(2) . . . . ?
C6 C1 C2 C3 2.2(3) . . . . ?
C6 C7 C8 O4 -8.4(3) . . . . ?
C6 C7 C8 O5 173.5(2) . . . . ?
C7 N1 C10 C9 14.51(19) . . . . ?
C7 N1 C10 C11 -100.7(2) . . . . ?
C7 N1 C10 C13 127.42(17) . . . . ?
C7 N2 C9 O6 165.3(2) . . . . ?
C7 N2 C9 C10 -16.7(3) . . . . ?
C9 N2 C7 N1 24.4(2) . . . . ?
C9 N2 C7 C6 -93.5(2) . . . . ?
C9 N2 C7 C8 138.4(2) . . . . ?
C9 C10 C11 C12 140.0(3) . . . . ?
C9 C10 C13 C14 -68.6(2) . . . . ?
C9 C10 C13 C18 106.3(2) . . . . ?
C10 N1 C7 N2 -22.69(19) . . . . ?
C10 N1 C7 C6 96.55(18) . . . . ?
C10 N1 C7 C8 -135.28(17) . . . . ?
C10 C13 C14 C15 176.2(2) . . . . ?
C10 C13 C18 C17 -176.7(2) . . . . ?
C11 C10 C13 C14 51.5(3) . . . . ?
C11 C10 C13 C18 -133.6(2) . . . . ?
C13 C10 C11 C12 20.6(3) . . . . ?
C13 C14 C15 C16 0.1(4) . . . . ?
C14 C13 C18 C17 -1.9(3) . . . . ?
C14 C15 C16 C17 -0.6(4) . . . . ?
C15 C16 C17 C18 -0.2(4) . . . . ?
C16 C17 C18 C13 1.5(4) . . . . ?
C18 C13 C14 C15 1.2(4) . . . . ?
C19 O7 N2 C7 122.3(2) . . . . ?
C19 O7 N2 C9 -73.8(3) . . . . ?
C19 C20 C21 C22 176.2(3) . . . . ?
C19 C20 C25 C24 -176.7(3) . . . . ?
C20 C21 C22 C23 0.3(6) . . . . ?
C21 C20 C25 C24 1.1(5) . . . . ?
C21 C22 C23 C24 1.7(8) . . . . ?
C22 C23 C24 C25 -2.2(8) . . . . ?
C23 C24 C25 C20 0.8(7) . . . . ?
C25 C20 C21 C22 -1.5(5) . . . . ?
C26 O4 C8 O5 -2.7(4) . . . . ?
C26 O4 C8 C7 179.3(2) . . . . ?
C27 C4 C5 C6 -176.5(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 1.435
_oxdiff_exptl_absorpt_empirical_full_min 0.702
####################################################################### 
# 
# 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_1225lj-1
_database_code_depnum_ccdc_archive 'CCDC 2484853'
loop_
_audit_author_name
_audit_author_address
'liao juan'
;University of Chinese Academy of Sciences
China
;
_audit_update_record             
;
2025-09-03 deposited with the CCDC.	2026-03-20 downloaded from the CCDC.
;
_audit_creation_date             2023-12-29
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H24 N2 O6 S'
_chemical_formula_sum            'C27 H24 N2 O6 S'
_chemical_formula_weight         504.54
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N S'
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                   12.96870(10)
_cell_length_b                   13.38660(10)
_cell_length_c                   13.91060(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2414.97(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14425
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      76.5390
_cell_measurement_theta_min      3.1770
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.587
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.73a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light colourless'
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0173
_diffrn_reflns_av_unetI/netI     0.0135
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14863
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.508
_diffrn_reflns_theta_min         4.584
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -17.00  28.00   0.50    0.20    --   48.01 -42.00 101.00   90
  2  ω     38.00  64.00   0.50    0.40    --  104.75 -57.00 120.00   52
  3  ω     33.00  58.00   0.50    0.40    --  104.75 -57.00  60.00   50
  4  ω    -24.00  20.00   0.50    0.20    --   48.01 -19.00 -30.00   88
  5  ω     33.00  68.00   0.50    0.40    --  104.75 -57.00 -30.00   70
  6  ω     38.00 115.00   0.50    0.40    --  104.75 -85.00 -94.00  154
  7  ω     94.00 164.00   0.50    0.40    --  104.75  42.00-107.00  140
  8  ω    147.00 173.00   0.50    0.40    --  104.75  19.00 -60.00   52
  9  ω     97.00 137.00   0.50    0.40    --  104.75  19.00 -60.00   80
 10  ω     45.00  95.00   0.50    0.40    --  104.75 -99.00  30.00  100
 11  ω     38.00 111.00   0.50    0.40    --  104.75-125.00-150.00  146
 12  ω    -24.00  13.00   0.50    0.20    --  -48.01  19.00 -60.00   74
 13  ω    -59.00 -33.00   0.50    0.40    -- -104.00  57.00-150.00   52
 14  ω    -61.00 -34.00   0.50    0.40    -- -104.00  57.00 -90.00   54
 15  ω    -44.00  14.00   0.50    0.20    --  -48.01  42.00-107.00  116
 16  ω    -61.00 -33.00   0.50    0.40    -- -104.00  57.00 -30.00   56
 17  ω    -63.00 -32.00   0.50    0.40    -- -104.00  57.00   0.00   62
 18  ω    -63.00 -38.00   0.50    0.40    -- -104.00  57.00  90.00   50
 19  ω    -76.00 -35.00   0.50    0.20    --  -48.01 125.00  60.00   82
 20  ω   -106.00 -53.00   0.50    0.40    -- -104.00 106.00 112.00  106
 21  ω   -124.00 -90.00   0.50    0.40    -- -104.00 -57.00  60.00   68
 22  ω   -172.00-142.00   0.50    0.40    -- -104.00 -57.00  60.00   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0529227000
_diffrn_orient_matrix_UB_12      -0.0832422000
_diffrn_orient_matrix_UB_13      -0.0586158000
_diffrn_orient_matrix_UB_21      -0.1022522000
_diffrn_orient_matrix_UB_22      0.0584198000
_diffrn_orient_matrix_UB_23      0.0033893000
_diffrn_orient_matrix_UB_31      0.0291457000
_diffrn_orient_matrix_UB_32      0.0539649000
_diffrn_orient_matrix_UB_33      -0.0938765000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.740
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.938
_reflns_number_gt                4873
_reflns_number_total             4883
_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       'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.203
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.034
_refine_ls_abs_structure_details 
;
 Flack x determined using 2058 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.003(4)
_refine_ls_extinction_coef       0.0190(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         4883
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0234
_refine_ls_R_factor_gt           0.0234
_refine_ls_restrained_S_all      1.054
_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)+(0.0365P)²+0.4861P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0612
_refine_ls_wR_factor_ref         0.0613
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C29(H29A,H29B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C11(H11), C12(H12), C13(H13), C14(H14),
 C15(H15), C18(H18), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25)
2.c Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 0.20129(3) 0.83750(3) 0.66149(3) 0.01786(11) Uani 1 1 d . . . . .
O1 O 0.27092(10) 0.88160(10) 0.59368(9) 0.0282(3) Uani 1 1 d . . . . .
O2 O 0.13584(10) 0.90405(9) 0.71386(9) 0.0275(3) Uani 1 1 d . . . . .
O3 O 0.38759(9) 0.62142(11) 0.58417(9) 0.0273(3) Uani 1 1 d . . . . .
O4 O 0.24047(9) 0.50750(8) 0.80035(9) 0.0193(2) Uani 1 1 d . . . . .
O5 O 0.43080(9) 0.60618(9) 0.74028(8) 0.0195(2) Uani 1 1 d . . . . .
O6 O 0.29393(10) 0.63368(9) 0.95387(8) 0.0242(3) Uani 1 1 d . . . . .
N1 N 0.26661(10) 0.76216(10) 0.73444(9) 0.0160(3) Uani 1 1 d . . . . .
N2 N 0.23456(10) 0.61210(10) 0.79907(9) 0.0167(3) Uani 1 1 d . . . . .
C1 C 0.17633(11) 0.64766(12) 0.63212(11) 0.0170(3) Uani 1 1 d . . . . .
C2 C 0.14159(13) 0.56083(13) 0.58883(12) 0.0224(3) Uani 1 1 d . . . . .
H2 H 0.171726 0.497991 0.603592 0.027 Uiso 1 1 calc R U . . .
C3 C 0.06109(14) 0.56848(15) 0.52296(13) 0.0271(4) Uani 1 1 d . . . . .
H3 H 0.035597 0.509818 0.492764 0.032 Uiso 1 1 calc R U . . .
C4 C 0.01735(13) 0.66044(16) 0.50061(12) 0.0274(4) Uani 1 1 d . . . . .
H4 H -0.039279 0.663186 0.457368 0.033 Uiso 1 1 calc R U . . .
C5 C 0.05500(13) 0.74835(14) 0.54040(12) 0.0231(3) Uani 1 1 d . . . . .
H5 H 0.027514 0.811729 0.523442 0.028 Uiso 1 1 calc R U . . .
C6 C 0.13468(12) 0.73885(13) 0.60605(11) 0.0180(3) Uani 1 1 d . . . . .
C7 C 0.25998(11) 0.65670(12) 0.70695(11) 0.0155(3) Uani 1 1 d . . . . .
C8 C 0.36691(12) 0.62331(11) 0.66789(12) 0.0171(3) Uani 1 1 d . . . . .
C9 C 0.14204(13) 0.46668(13) 0.83340(15) 0.0266(4) Uani 1 1 d . . . . .
H9A H 0.084194 0.497245 0.797465 0.032 Uiso 1 1 calc R U . . .
H9B H 0.132325 0.480368 0.902745 0.032 Uiso 1 1 calc R U . . .
C10 C 0.14581(13) 0.35635(12) 0.81552(12) 0.0218(3) Uani 1 1 d . . . . .
C11 C 0.09116(15) 0.31459(16) 0.73941(14) 0.0307(4) Uani 1 1 d . . . . .
H11 H 0.053620 0.356348 0.696702 0.037 Uiso 1 1 calc R U . . .
C12 C 0.09155(18) 0.21162(17) 0.72592(15) 0.0373(5) Uani 1 1 d . . . . .
H12 H 0.053521 0.183226 0.674343 0.045 Uiso 1 1 calc R U . . .
C13 C 0.14680(17) 0.15041(15) 0.78696(15) 0.0352(5) Uani 1 1 d . . . . .
H13 H 0.146484 0.080102 0.777673 0.042 Uiso 1 1 calc R U . . .
C14 C 0.20261(16) 0.19188(14) 0.86169(14) 0.0309(4) Uani 1 1 d . . . . .
H14 H 0.241731 0.150036 0.903065 0.037 Uiso 1 1 calc R U . . .
C15 C 0.20167(14) 0.29437(13) 0.87646(12) 0.0237(3) Uani 1 1 d . . . . .
H15 H 0.239392 0.322312 0.928457 0.028 Uiso 1 1 calc R U . . .
C16 C 0.27743(11) 0.66477(12) 0.87427(11) 0.0174(3) Uani 1 1 d . . . . .
C17 C 0.29178(12) 0.77463(11) 0.83854(11) 0.0166(3) Uani 1 1 d . . . . .
C18 C 0.21384(13) 0.83926(13) 0.89084(12) 0.0223(3) Uani 1 1 d . . . . .
H18 H 0.143437 0.820408 0.885611 0.027 Uiso 1 1 calc R U . . .
C19 C 0.23447(18) 0.91915(15) 0.94289(15) 0.0338(4) Uani 1 1 d . . . . .
H19A H 0.307(2) 0.944(2) 0.9488(18) 0.040(6) Uiso 1 1 d . . . . .
H19B H 0.177(2) 0.953(2) 0.9766(19) 0.046(7) Uiso 1 1 d . . . . .
C20 C 0.40411(13) 0.80619(12) 0.85222(12) 0.0196(3) Uani 1 1 d . . . . .
C21 C 0.44721(15) 0.80608(15) 0.94400(13) 0.0285(4) Uani 1 1 d . . . . .
H21 H 0.406431 0.787931 0.997980 0.034 Uiso 1 1 calc R U . . .
C22 C 0.55017(16) 0.83261(16) 0.95642(15) 0.0350(4) Uani 1 1 d . . . . .
H22 H 0.579111 0.833013 1.019152 0.042 Uiso 1 1 calc R U . . .
C23 C 0.61053(14) 0.85828(15) 0.87882(17) 0.0353(5) Uani 1 1 d . . . . .
H23 H 0.680863 0.875716 0.887908 0.042 Uiso 1 1 calc R U . . .
C24 C 0.56809(14) 0.85855(14) 0.78737(15) 0.0287(4) Uani 1 1 d . . . . .
H24 H 0.609414 0.875885 0.733505 0.034 Uiso 1 1 calc R U . . .
C25 C 0.46505(13) 0.83345(13) 0.77456(12) 0.0217(3) Uani 1 1 d . . . . .
H25 H 0.435981 0.834962 0.711895 0.026 Uiso 1 1 calc R U . . .
C29 C 0.53975(13) 0.59385(14) 0.71547(13) 0.0246(4) Uani 1 1 d . . . . .
H29A H 0.565853 0.653878 0.681776 0.029 Uiso 1 1 calc R U . . .
H29B H 0.549257 0.535131 0.673119 0.029 Uiso 1 1 calc R U . . .
C30 C 0.59596(14) 0.57911(15) 0.80896(15) 0.0311(4) Uani 1 1 d . . . . .
H30A H 0.669659 0.569789 0.796235 0.047 Uiso 1 1 calc R U . . .
H30B H 0.568669 0.519957 0.841742 0.047 Uiso 1 1 calc R U . . .
H30C H 0.586186 0.637996 0.849814 0.047 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 O1 1.4330(13) . ?
S1 O2 1.4301(13) . ?
S1 N1 1.6626(14) . ?
S1 C6 1.7564(17) . ?
O3 C8 1.195(2) . ?
O4 N2 1.4024(16) . ?
O4 C9 1.4626(19) . ?
O5 C8 1.3241(19) . ?
O5 C29 1.4638(19) . ?
O6 C16 1.202(2) . ?
N1 C7 1.465(2) . ?
N1 C17 1.4938(19) . ?
N2 C7 1.4517(19) . ?
N2 C16 1.379(2) . ?
C1 C2 1.384(2) . ?
C1 C6 1.383(2) . ?
C1 C7 1.508(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.393(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.391(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.389(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.385(2) . ?
C7 C8 1.555(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.498(2) . ?
C10 C11 1.391(3) . ?
C10 C15 1.390(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.391(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.381(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.383(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.387(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.563(2) . ?
C17 C18 1.516(2) . ?
C17 C20 1.529(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.319(3) . ?
C19 H19A 1.00(3) . ?
C19 H19B 0.99(3) . ?
C20 C21 1.394(2) . ?
C20 C25 1.387(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.392(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.377(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.386(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.389(2) . ?
C25 H25 0.9500 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.504(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?

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 N1 109.31(7) . . ?
O1 S1 C6 109.31(8) . . ?
O2 S1 O1 116.92(8) . . ?
O2 S1 N1 111.67(7) . . ?
O2 S1 C6 113.58(8) . . ?
N1 S1 C6 93.58(7) . . ?
N2 O4 C9 109.23(11) . . ?
C8 O5 C29 116.38(13) . . ?
C7 N1 S1 113.28(10) . . ?
C7 N1 C17 111.94(12) . . ?
C17 N1 S1 129.44(11) . . ?
O4 N2 C7 114.17(12) . . ?
C16 N2 O4 118.62(13) . . ?
C16 N2 C7 111.58(12) . . ?
C2 C1 C7 126.98(15) . . ?
C6 C1 C2 119.99(14) . . ?
C6 C1 C7 113.02(14) . . ?
C1 C2 H2 121.0 . . ?
C1 C2 C3 117.92(16) . . ?
C3 C2 H2 121.0 . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.20(17) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 H4 119.4 . . ?
C5 C4 C3 121.16(16) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 H5 121.7 . . ?
C6 C5 C4 116.56(16) . . ?
C6 C5 H5 121.7 . . ?
C1 C6 S1 110.88(12) . . ?
C1 C6 C5 123.05(16) . . ?
C5 C6 S1 125.98(13) . . ?
N1 C7 C1 107.44(12) . . ?
N1 C7 C8 108.42(12) . . ?
N2 C7 N1 100.32(12) . . ?
N2 C7 C1 114.38(12) . . ?
N2 C7 C8 113.12(12) . . ?
C1 C7 C8 112.16(12) . . ?
O3 C8 O5 126.65(15) . . ?
O3 C8 C7 123.13(14) . . ?
O5 C8 C7 110.01(13) . . ?
O4 C9 H9A 110.4 . . ?
O4 C9 H9B 110.4 . . ?
O4 C9 C10 106.72(13) . . ?
H9A C9 H9B 108.6 . . ?
C10 C9 H9A 110.4 . . ?
C10 C9 H9B 110.4 . . ?
C11 C10 C9 120.38(17) . . ?
C15 C10 C9 120.28(17) . . ?
C15 C10 C11 119.32(17) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 119.93(19) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.47(19) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 120.1 . . ?
C12 C13 C14 119.71(18) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.25(19) . . ?
C15 C14 H14 119.9 . . ?
C10 C15 H15 119.8 . . ?
C14 C15 C10 120.31(17) . . ?
C14 C15 H15 119.8 . . ?
O6 C16 N2 126.41(15) . . ?
O6 C16 C17 126.68(15) . . ?
N2 C16 C17 106.73(12) . . ?
N1 C17 C16 100.19(12) . . ?
N1 C17 C18 112.53(13) . . ?
N1 C17 C20 111.09(13) . . ?
C18 C17 C16 107.75(12) . . ?
C18 C17 C20 114.70(13) . . ?
C20 C17 C16 109.50(12) . . ?
C17 C18 H18 116.9 . . ?
C19 C18 C17 126.21(17) . . ?
C19 C18 H18 116.9 . . ?
C18 C19 H19A 120.1(15) . . ?
C18 C19 H19B 119.0(17) . . ?
H19A C19 H19B 121(2) . . ?
C21 C20 C17 119.73(15) . . ?
C25 C20 C17 121.24(14) . . ?
C25 C20 C21 119.02(15) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.86(18) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.77(18) . . ?
C23 C22 H22 119.6 . . ?
C22 C23 H23 120.2 . . ?
C22 C23 C24 119.63(17) . . ?
C24 C23 H23 120.2 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 119.93(18) . . ?
C25 C24 H24 120.0 . . ?
C20 C25 C24 120.77(17) . . ?
C20 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
O5 C29 H29A 110.5 . . ?
O5 C29 H29B 110.5 . . ?
O5 C29 C30 106.19(14) . . ?
H29A C29 H29B 108.7 . . ?
C30 C29 H29A 110.5 . . ?
C30 C29 H29B 110.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?

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 N1 C7 N2 -131.75(10) . . . . ?
S1 N1 C7 C1 -11.95(15) . . . . ?
S1 N1 C7 C8 109.48(12) . . . . ?
S1 N1 C17 C16 141.09(12) . . . . ?
S1 N1 C17 C18 26.90(19) . . . . ?
S1 N1 C17 C20 -103.26(15) . . . . ?
O1 S1 N1 C7 -98.72(12) . . . . ?
O1 S1 N1 C17 109.58(14) . . . . ?
O1 S1 C6 C1 101.26(12) . . . . ?
O1 S1 C6 C5 -75.12(16) . . . . ?
O2 S1 N1 C7 130.33(11) . . . . ?
O2 S1 N1 C17 -21.37(16) . . . . ?
O2 S1 C6 C1 -126.17(12) . . . . ?
O2 S1 C6 C5 57.44(17) . . . . ?
O4 N2 C7 N1 -169.36(12) . . . . ?
O4 N2 C7 C1 75.99(16) . . . . ?
O4 N2 C7 C8 -54.09(17) . . . . ?
O4 N2 C16 O6 -22.7(2) . . . . ?
O4 N2 C16 C17 161.84(12) . . . . ?
O4 C9 C10 C11 -104.73(18) . . . . ?
O4 C9 C10 C15 77.1(2) . . . . ?
O6 C16 C17 N1 175.97(15) . . . . ?
O6 C16 C17 C18 -66.2(2) . . . . ?
O6 C16 C17 C20 59.1(2) . . . . ?
N1 S1 C6 C1 -10.64(12) . . . . ?
N1 S1 C6 C5 172.98(15) . . . . ?
N1 C7 C8 O3 -96.42(18) . . . . ?
N1 C7 C8 O5 78.58(15) . . . . ?
N1 C17 C18 C19 -126.26(19) . . . . ?
N1 C17 C20 C21 -169.69(15) . . . . ?
N1 C17 C20 C25 9.2(2) . . . . ?
N2 O4 C9 C10 169.44(14) . . . . ?
N2 C7 C8 O3 153.24(16) . . . . ?
N2 C7 C8 O5 -31.76(17) . . . . ?
N2 C16 C17 N1 -8.64(15) . . . . ?
N2 C16 C17 C18 109.15(13) . . . . ?
N2 C16 C17 C20 -125.48(13) . . . . ?
C1 C2 C3 C4 0.5(3) . . . . ?
C1 C7 C8 O3 22.0(2) . . . . ?
C1 C7 C8 O5 -162.95(13) . . . . ?
C2 C1 C6 S1 -173.57(13) . . . . ?
C2 C1 C6 C5 2.9(2) . . . . ?
C2 C1 C7 N1 -177.46(15) . . . . ?
C2 C1 C7 N2 -67.1(2) . . . . ?
C2 C1 C7 C8 63.5(2) . . . . ?
C2 C3 C4 C5 2.5(3) . . . . ?
C3 C4 C5 C6 -2.7(3) . . . . ?
C4 C5 C6 S1 176.01(13) . . . . ?
C4 C5 C6 C1 0.0(2) . . . . ?
C6 S1 N1 C7 13.18(12) . . . . ?
C6 S1 N1 C17 -138.52(14) . . . . ?
C6 C1 C2 C3 -3.1(2) . . . . ?
C6 C1 C7 N1 3.85(17) . . . . ?
C6 C1 C7 N2 114.25(15) . . . . ?
C6 C1 C7 C8 -115.20(15) . . . . ?
C7 N1 C17 C16 -10.91(15) . . . . ?
C7 N1 C17 C18 -125.10(14) . . . . ?
C7 N1 C17 C20 104.74(14) . . . . ?
C7 N2 C16 O6 -158.60(16) . . . . ?
C7 N2 C16 C17 25.99(16) . . . . ?
C7 C1 C2 C3 178.25(16) . . . . ?
C7 C1 C6 S1 5.23(17) . . . . ?
C7 C1 C6 C5 -178.26(14) . . . . ?
C8 O5 C29 C30 178.05(14) . . . . ?
C9 O4 N2 C7 -125.03(14) . . . . ?
C9 O4 N2 C16 100.20(16) . . . . ?
C9 C10 C11 C12 -177.21(18) . . . . ?
C9 C10 C15 C14 178.01(17) . . . . ?
C10 C11 C12 C13 -0.7(3) . . . . ?
C11 C10 C15 C14 -0.2(3) . . . . ?
C11 C12 C13 C14 -0.4(3) . . . . ?
C12 C13 C14 C15 1.2(3) . . . . ?
C13 C14 C15 C10 -0.9(3) . . . . ?
C15 C10 C11 C12 1.0(3) . . . . ?
C16 N2 C7 N1 -31.44(15) . . . . ?
C16 N2 C7 C1 -146.09(14) . . . . ?
C16 N2 C7 C8 83.83(16) . . . . ?
C16 C17 C18 C19 124.23(19) . . . . ?
C16 C17 C20 C21 -59.9(2) . . . . ?
C16 C17 C20 C25 118.91(16) . . . . ?
C17 N1 C7 N2 25.00(15) . . . . ?
C17 N1 C7 C1 144.81(12) . . . . ?
C17 N1 C7 C8 -93.77(14) . . . . ?
C17 C20 C21 C22 178.55(17) . . . . ?
C17 C20 C25 C24 -177.67(16) . . . . ?
C18 C17 C20 C21 61.3(2) . . . . ?
C18 C17 C20 C25 -119.84(17) . . . . ?
C20 C17 C18 C19 2.0(2) . . . . ?
C20 C21 C22 C23 -0.5(3) . . . . ?
C21 C20 C25 C24 1.2(3) . . . . ?
C21 C22 C23 C24 0.6(3) . . . . ?
C22 C23 C24 C25 0.3(3) . . . . ?
C23 C24 C25 C20 -1.2(3) . . . . ?
C25 C20 C21 C22 -0.3(3) . . . . ?
C29 O5 C8 O3 6.7(2) . . . . ?
C29 O5 C8 C7 -168.05(13) . . . . ?

_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 1.302
_oxdiff_exptl_absorpt_empirical_full_min 0.735
