# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

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

data_zjq-2
_database_code_depnum_ccdc_archive 'CCDC 2382006'
loop_
_audit_author_name
_audit_author_address
'Jian-Qiang Zhao' 'Chengdu University'
_audit_update_record             
;
2024-09-05 deposited with the CCDC.	2025-04-22 downloaded from the CCDC.
;
_audit_creation_date             2023-03-22
_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         'C24 H23 N O4 S'
_chemical_formula_sum            'C24 H23 N O4 S'
_chemical_formula_weight         421.49
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.6164(6)
_cell_length_b                   12.7840(8)
_cell_length_c                   15.2354(8)
_cell_angle_alpha                79.875(5)
_cell_angle_beta                 87.455(4)
_cell_angle_gamma                72.020(5)
_cell_volume                     2300.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8940
_cell_measurement_temperature    170.00(10)
_cell_measurement_theta_max      73.4250
_cell_measurement_theta_min      2.9350
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.483
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71177
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
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    1.217
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16302
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.749
_diffrn_reflns_theta_min         2.947
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     13.00  57.00   1.00    1.00    --   40.92  57.00 120.00   44
  2  ω     98.00 177.00   1.00    1.19    --  107.58  61.00 120.00   79
  3  ω    151.00 177.00   1.00    1.19    --  107.58 125.00  30.00   26
  4  ω    127.00 175.00   1.00    1.19    --  107.58 125.00  90.00   48
  5  ω     69.00  96.00   1.00    1.00    --   40.92  37.00-120.00   27
  6  ω     65.00 174.00   1.00    1.19    --  107.58  15.00 -90.00  109
  7  ω     84.00 155.00   1.00    1.19    --  107.58  30.00-180.00   71
  8  ω     62.00 105.00   1.00    1.19    --  107.58 -94.00-180.00   43
  9  ω     35.00 133.00   1.00    1.19    --  107.58 -45.00-180.00   98
 10  ω     92.00 122.00   1.00    1.19    --  107.58-125.00 -30.00   30
 11  ω     79.00 106.00   1.00    1.19    --  107.58 -94.00  90.00   27
 12  ω     42.00 137.00   1.00    1.19    --  107.58 -61.00  60.00   95
 13  ω     41.00 136.00   1.00    1.19    --  107.58 -30.00 -30.00   95
 14  ω     26.00 103.00   1.00    1.19    --  107.58 -94.00  30.00   77
 15  ω    -61.00  27.00   1.00    1.00    --  -40.92  57.00 -90.00   88
 16  ω    -71.00  35.00   1.00    1.00    --  -40.92  77.00   0.00  106
 17  ω   -117.00  -8.00   1.00    1.00    --  -40.92 -77.00 150.00  109
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0444540000
_diffrn_orient_matrix_UB_12      -0.1194070000
_diffrn_orient_matrix_UB_13      -0.0209410000
_diffrn_orient_matrix_UB_21      0.1203474000
_diffrn_orient_matrix_UB_22      0.0040361000
_diffrn_orient_matrix_UB_23      0.0048852000
_diffrn_orient_matrix_UB_31      0.0047972000
_diffrn_orient_matrix_UB_32      -0.0475193000
_diffrn_orient_matrix_UB_33      0.1004470000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7632
_reflns_number_total             9041
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     558
_refine_ls_number_reflns         9041
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0456
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0721P)²+0.4951P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1237
_refine_ls_wR_factor_ref         0.1317
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C15(H15), C16(H16), C18(H18),
 C26(H26), C27(H27), C28(H28), C29(H29), C31(H31), C32(H32), C38(H38), C40(H40),
  C41(H41)
2.b Tetrahedral OH refined with riding coordinates:
 O6(H6A)
2.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C43(H43A,H43B,H43C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C48(H48A,
 H48B,H48C)
2.d Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.54716(4) 0.34639(4) 1.00214(3) 0.03442(12) Uani 1 1 d . . . . .
O1 O 0.30368(11) 0.28311(12) 1.09116(9) 0.0417(3) Uani 1 1 d . . . . .
O2 O 0.43670(12) 0.11141(11) 1.13118(9) 0.0391(3) Uani 1 1 d . . . . .
H2 H 0.401048 0.087289 1.098464 0.059 Uiso 1 1 calc R U . . .
O3 O 0.67121(11) 0.09556(10) 1.06892(9) 0.0353(3) Uani 1 1 d . . . . .
O4 O 0.65710(11) -0.02821(11) 0.98404(9) 0.0403(3) Uani 1 1 d . . . . .
N1 N 0.53417(12) 0.14559(12) 0.96766(10) 0.0303(3) Uani 1 1 d . . . . .
C1 C 0.36496(15) 0.29876(14) 0.94676(13) 0.0333(4) Uani 1 1 d . . . . .
C2 C 0.35002(16) 0.33035(14) 0.85331(13) 0.0363(4) Uani 1 1 d . . . . .
C3 C 0.43882(18) 0.32088(16) 0.79235(13) 0.0399(4) Uani 1 1 d . . . . .
H3 H 0.513648 0.292541 0.813641 0.048 Uiso 1 1 calc R U . . .
C4 C 0.4172(2) 0.35258(19) 0.70223(15) 0.0504(5) Uani 1 1 d . . . . .
H4 H 0.477300 0.345406 0.661528 0.060 Uiso 1 1 calc R U . . .
C5 C 0.3072(2) 0.3954(2) 0.67015(17) 0.0594(7) Uani 1 1 d . . . . .
H5 H 0.293360 0.417133 0.607787 0.071 Uiso 1 1 calc R U . . .
C6 C 0.2198(2) 0.40608(18) 0.72750(17) 0.0544(6) Uani 1 1 d . . . . .
H6 H 0.145730 0.434936 0.704509 0.065 Uiso 1 1 calc R U . . .
C7 C 0.23782(17) 0.37496(15) 0.82031(15) 0.0434(5) Uani 1 1 d . . . . .
C8 C 0.14891(18) 0.38675(18) 0.88191(18) 0.0511(6) Uani 1 1 d . . . . .
H8 H 0.074567 0.415833 0.859546 0.061 Uiso 1 1 calc R U . . .
C9 C 0.16574(17) 0.35808(18) 0.97174(17) 0.0486(5) Uani 1 1 d . . . . .
H9 H 0.104849 0.367304 1.011700 0.058 Uiso 1 1 calc R U . . .
C10 C 0.27639(16) 0.31437(16) 1.00325(14) 0.0391(4) Uani 1 1 d . . . . .
C11 C 0.42338(15) 0.22257(15) 1.09924(12) 0.0333(4) Uani 1 1 d . . . . .
C12 C 0.46966(14) 0.24574(14) 1.00082(12) 0.0301(3) Uani 1 1 d . . . . .
C13 C 0.47670(16) 0.27097(15) 1.16091(13) 0.0351(4) Uani 1 1 d . . . . .
C14 C 0.54015(15) 0.33635(14) 1.11877(13) 0.0338(4) Uani 1 1 d . . . . .
C15 C 0.59315(16) 0.38696(15) 1.16868(14) 0.0397(4) Uani 1 1 d . . . . .
H15 H 0.635902 0.432593 1.140362 0.048 Uiso 1 1 calc R U . . .
C16 C 0.58241(19) 0.36954(17) 1.26086(15) 0.0458(5) Uani 1 1 d . . . . .
H16 H 0.619613 0.402955 1.295293 0.055 Uiso 1 1 calc R U . . .
C17 C 0.5191(2) 0.30488(19) 1.30421(15) 0.0494(5) Uani 1 1 d . . . . .
C18 C 0.46613(19) 0.25493(17) 1.25302(14) 0.0446(5) Uani 1 1 d . . . . .
H18 H 0.422774 0.209861 1.281227 0.054 Uiso 1 1 calc R U . . .
C19 C 0.5069(3) 0.2892(3) 1.40465(17) 0.0755(8) Uani 1 1 d . . . . .
H19A H 0.555834 0.215684 1.431380 0.113 Uiso 1 1 calc R U . . .
H19B H 0.429381 0.294493 1.420053 0.113 Uiso 1 1 calc R U . . .
H19C H 0.527578 0.347376 1.427471 0.113 Uiso 1 1 calc R U . . .
C20 C 0.62427(14) 0.06360(14) 1.00743(12) 0.0310(4) Uani 1 1 d . . . . .
C21 C 0.76676(17) 0.01542(16) 1.12340(15) 0.0424(5) Uani 1 1 d . . . . .
C22 C 0.7872(2) 0.0869(2) 1.18553(19) 0.0629(7) Uani 1 1 d . . . . .
H22A H 0.719840 0.113946 1.219954 0.094 Uiso 1 1 calc R U . . .
H22B H 0.806248 0.150676 1.150729 0.094 Uiso 1 1 calc R U . . .
H22C H 0.848979 0.042625 1.226319 0.094 Uiso 1 1 calc R U . . .
C23 C 0.7313(3) -0.0807(2) 1.17363(18) 0.0660(7) Uani 1 1 d . . . . .
H23A H 0.786746 -0.123483 1.220021 0.099 Uiso 1 1 calc R U . . .
H23B H 0.725125 -0.129268 1.132239 0.099 Uiso 1 1 calc R U . . .
H23C H 0.658837 -0.051857 1.201252 0.099 Uiso 1 1 calc R U . . .
C24 C 0.8656(2) -0.0216(3) 1.0642(2) 0.0745(8) Uani 1 1 d . . . . .
H24A H 0.879304 0.043989 1.027662 0.112 Uiso 1 1 calc R U . . .
H24B H 0.850091 -0.068724 1.025258 0.112 Uiso 1 1 calc R U . . .
H24C H 0.931536 -0.064269 1.101158 0.112 Uiso 1 1 calc R U . . .
S2 S 0.76566(4) 0.34996(4) 0.54613(3) 0.03469(12) Uani 1 1 d . . . . .
O5 O 1.04158(11) 0.32895(11) 0.60509(9) 0.0374(3) Uani 1 1 d . . . . .
O6 O 1.03304(11) 0.15660(11) 0.67643(9) 0.0409(3) Uani 1 1 d . . . . .
H6A H 1.100493 0.153763 0.674129 0.061 Uiso 1 1 calc R U . . .
O7 O 0.89879(13) -0.02637(11) 0.57269(10) 0.0473(4) Uani 1 1 d . . . . .
O8 O 0.82086(12) 0.11064(10) 0.65268(9) 0.0425(3) Uani 1 1 d . . . . .
N2 N 0.91621(13) 0.14575(12) 0.53036(10) 0.0325(3) Uani 1 1 d . . . . .
C25 C 0.97449(15) 0.31447(13) 0.38000(12) 0.0312(4) Uani 1 1 d . . . . .
C26 C 0.89583(16) 0.28689(15) 0.33283(13) 0.0366(4) Uani 1 1 d . . . . .
H26 H 0.841361 0.258484 0.364715 0.044 Uiso 1 1 calc R U . . .
C27 C 0.89718(18) 0.30058(17) 0.24194(14) 0.0444(5) Uani 1 1 d . . . . .
H27 H 0.842109 0.284029 0.211133 0.053 Uiso 1 1 calc R U . . .
C28 C 0.9792(2) 0.33888(18) 0.19353(14) 0.0476(5) Uani 1 1 d . . . . .
H28 H 0.980900 0.345390 0.130435 0.057 Uiso 1 1 calc R U . . .
C29 C 1.05640(18) 0.36680(16) 0.23671(14) 0.0432(5) Uani 1 1 d . . . . .
H29 H 1.111692 0.392342 0.203333 0.052 Uiso 1 1 calc R U . . .
C30 C 1.05506(15) 0.35815(14) 0.33042(13) 0.0346(4) Uani 1 1 d . . . . .
C31 C 1.12866(16) 0.39484(16) 0.37608(14) 0.0389(4) Uani 1 1 d . . . . .
H31 H 1.182021 0.423627 0.342814 0.047 Uiso 1 1 calc R U . . .
C32 C 1.12541(16) 0.39019(16) 0.46610(14) 0.0398(4) Uani 1 1 d . . . . .
H32 H 1.173056 0.418291 0.495346 0.048 Uiso 1 1 calc R U . . .
C33 C 1.04902(14) 0.34230(14) 0.51456(12) 0.0320(4) Uani 1 1 d . . . . .
C34 C 0.97742(14) 0.30479(13) 0.47367(12) 0.0295(3) Uani 1 1 d . . . . .
C35 C 0.91115(14) 0.25604(14) 0.54435(12) 0.0297(3) Uani 1 1 d . . . . .
C36 C 0.96915(15) 0.25917(15) 0.63372(12) 0.0326(4) Uani 1 1 d . . . . .
C37 C 0.88244(16) 0.31573(15) 0.69514(13) 0.0347(4) Uani 1 1 d . . . . .
C38 C 0.90187(17) 0.31950(17) 0.78324(13) 0.0401(4) Uani 1 1 d . . . . .
H38 H 0.973862 0.282779 0.808957 0.048 Uiso 1 1 calc R U . . .
C39 C 0.81606(18) 0.37708(18) 0.83451(14) 0.0449(5) Uani 1 1 d . . . . .
C40 C 0.71161(17) 0.42959(17) 0.79462(15) 0.0445(5) Uani 1 1 d . . . . .
H40 H 0.652893 0.470109 0.828262 0.053 Uiso 1 1 calc R U . . .
C41 C 0.69091(17) 0.42435(16) 0.70701(15) 0.0412(4) Uani 1 1 d . . . . .
H41 H 0.618765 0.459986 0.681295 0.049 Uiso 1 1 calc R U . . .
C42 C 0.77757(15) 0.36599(14) 0.65722(13) 0.0345(4) Uani 1 1 d . . . . .
C43 C 0.8355(2) 0.3808(2) 0.93063(16) 0.0615(7) Uani 1 1 d . . . . .
H43A H 0.810081 0.458410 0.940313 0.092 Uiso 1 1 calc R U . . .
H43B H 0.915176 0.348485 0.944915 0.092 Uiso 1 1 calc R U . . .
H43C H 0.793803 0.337827 0.969194 0.092 Uiso 1 1 calc R U . . .
C44 C 0.87977(16) 0.06968(15) 0.58626(13) 0.0353(4) Uani 1 1 d . . . . .
C45 C 0.77555(19) 0.04085(17) 0.72269(15) 0.0477(5) Uani 1 1 d . . . . .
C46 C 0.8666(3) -0.0492(3) 0.7722(2) 0.0964(13) Uani 1 1 d . . . . .
H46A H 0.904952 -0.101556 0.732722 0.145 Uiso 1 1 calc R U . . .
H46B H 0.835921 -0.088700 0.822977 0.145 Uiso 1 1 calc R U . . .
H46C H 0.919635 -0.017135 0.793924 0.145 Uiso 1 1 calc R U . . .
C47 C 0.7149(4) 0.1238(2) 0.7801(2) 0.1078(16) Uani 1 1 d . . . . .
H47A H 0.768543 0.149617 0.807955 0.162 Uiso 1 1 calc R U . . .
H47B H 0.674554 0.088501 0.826525 0.162 Uiso 1 1 calc R U . . .
H47C H 0.661883 0.187486 0.743378 0.162 Uiso 1 1 calc R U . . .
C48 C 0.6959(4) -0.0036(5) 0.6810(2) 0.135(2) Uani 1 1 d . . . . .
H48A H 0.642204 0.057967 0.642867 0.202 Uiso 1 1 calc R U . . .
H48B H 0.656059 -0.038637 0.727981 0.202 Uiso 1 1 calc R U . . .
H48C H 0.737637 -0.058978 0.644973 0.202 Uiso 1 1 calc R U . . .
H1 H 0.5000(18) 0.1259(18) 0.9292(14) 0.036(5) Uiso 1 1 d . . . . .
H2A H 0.959(2) 0.119(2) 0.4883(17) 0.054(7) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C12 1.8438(17) . ?
S1 C14 1.7592(19) . ?
O1 C10 1.357(3) . ?
O1 C11 1.468(2) . ?
O2 H2 0.8400 . ?
O2 C11 1.379(2) . ?
O3 C20 1.315(2) . ?
O3 C21 1.490(2) . ?
O4 C20 1.229(2) . ?
N1 C12 1.451(2) . ?
N1 C20 1.364(2) . ?
N1 H1 0.86(2) . ?
C1 C2 1.414(3) . ?
C1 C10 1.366(3) . ?
C1 C12 1.493(2) . ?
C2 C3 1.413(3) . ?
C2 C7 1.430(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.376(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.401(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.365(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.409(3) . ?
C7 C8 1.419(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.362(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.405(3) . ?
C11 C12 1.597(2) . ?
C11 C13 1.495(2) . ?
C13 C14 1.389(3) . ?
C13 C18 1.389(3) . ?
C14 C15 1.389(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.390(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.388(3) . ?
C17 C18 1.395(3) . ?
C17 C19 1.515(3) . ?
C18 H18 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 C22 1.507(3) . ?
C21 C23 1.509(3) . ?
C21 C24 1.510(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
S2 C35 1.8596(18) . ?
S2 C42 1.759(2) . ?
O5 C33 1.362(2) . ?
O5 C36 1.467(2) . ?
O6 H6A 0.8400 . ?
O6 C36 1.373(2) . ?
O7 C44 1.229(2) . ?
O8 C44 1.315(2) . ?
O8 C45 1.479(2) . ?
N2 C35 1.444(2) . ?
N2 C44 1.354(2) . ?
N2 H2A 0.86(3) . ?
C25 C26 1.412(3) . ?
C25 C30 1.432(2) . ?
C25 C34 1.412(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.365(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.404(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.365(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.412(3) . ?
C30 C31 1.417(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.362(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.411(3) . ?
C33 C34 1.362(2) . ?
C34 C35 1.501(2) . ?
C35 C36 1.586(3) . ?
C36 C37 1.501(2) . ?
C37 C38 1.387(3) . ?
C37 C42 1.382(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.400(3) . ?
C39 C40 1.392(3) . ?
C39 C43 1.507(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.388(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.396(3) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C45 C46 1.473(4) . ?
C45 C47 1.497(3) . ?
C45 C48 1.507(4) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 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
C14 S1 C12 93.33(8) . . ?
C10 O1 C11 108.33(14) . . ?
C11 O2 H2 109.5 . . ?
C20 O3 C21 120.72(14) . . ?
C12 N1 H1 114.6(14) . . ?
C20 N1 C12 127.40(15) . . ?
C20 N1 H1 114.8(14) . . ?
C2 C1 C12 129.85(17) . . ?
C10 C1 C2 121.53(18) . . ?
C10 C1 C12 108.62(17) . . ?
C1 C2 C7 117.00(19) . . ?
C3 C2 C1 123.76(17) . . ?
C3 C2 C7 119.23(19) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.2(2) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.4(2) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.7(2) . . ?
C6 C5 H5 119.6 . . ?
C5 C6 H6 119.5 . . ?
C5 C6 C7 120.9(2) . . ?
C7 C6 H6 119.5 . . ?
C6 C7 C2 118.6(2) . . ?
C6 C7 C8 122.4(2) . . ?
C8 C7 C2 119.0(2) . . ?
C7 C8 H8 118.6 . . ?
C9 C8 C7 122.71(19) . . ?
C9 C8 H8 118.6 . . ?
C8 C9 H9 121.2 . . ?
C8 C9 C10 117.6(2) . . ?
C10 C9 H9 121.2 . . ?
O1 C10 C1 114.91(17) . . ?
O1 C10 C9 123.08(19) . . ?
C1 C10 C9 122.0(2) . . ?
O1 C11 C12 104.31(14) . . ?
O1 C11 C13 109.49(14) . . ?
O2 C11 O1 108.65(14) . . ?
O2 C11 C12 113.90(14) . . ?
O2 C11 C13 110.80(15) . . ?
C13 C11 C12 109.43(14) . . ?
N1 C12 S1 113.46(12) . . ?
N1 C12 C1 109.11(14) . . ?
N1 C12 C11 113.97(14) . . ?
C1 C12 S1 110.78(12) . . ?
C1 C12 C11 102.37(14) . . ?
C11 C12 S1 106.59(11) . . ?
C14 C13 C11 114.50(16) . . ?
C18 C13 C11 124.93(17) . . ?
C18 C13 C14 120.57(17) . . ?
C13 C14 S1 114.98(14) . . ?
C15 C14 S1 124.94(15) . . ?
C15 C14 C13 120.07(18) . . ?
C14 C15 H15 120.6 . . ?
C16 C15 C14 118.70(18) . . ?
C16 C15 H15 120.6 . . ?
C15 C16 H16 118.9 . . ?
C17 C16 C15 122.11(18) . . ?
C17 C16 H16 118.9 . . ?
C16 C17 C18 118.4(2) . . ?
C16 C17 C19 121.0(2) . . ?
C18 C17 C19 120.6(2) . . ?
C13 C18 C17 120.1(2) . . ?
C13 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O3 C20 N1 112.92(15) . . ?
O4 C20 O3 125.64(17) . . ?
O4 C20 N1 121.40(16) . . ?
O3 C21 C22 101.37(15) . . ?
O3 C21 C23 109.39(17) . . ?
O3 C21 C24 109.76(19) . . ?
C22 C21 C23 111.4(2) . . ?
C22 C21 C24 111.5(2) . . ?
C23 C21 C24 112.8(2) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C42 S2 C35 93.09(8) . . ?
C33 O5 C36 108.27(13) . . ?
C36 O6 H6A 109.5 . . ?
C44 O8 C45 121.91(14) . . ?
C35 N2 H2A 117.4(17) . . ?
C44 N2 C35 126.87(15) . . ?
C44 N2 H2A 114.4(17) . . ?
C26 C25 C30 118.59(17) . . ?
C34 C25 C26 124.24(16) . . ?
C34 C25 C30 117.15(16) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 C25 120.74(18) . . ?
C27 C26 H26 119.6 . . ?
C26 C27 H27 119.7 . . ?
C26 C27 C28 120.65(19) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.3(2) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 119.6 . . ?
C28 C29 C30 120.76(19) . . ?
C30 C29 H29 119.6 . . ?
C29 C30 C25 118.84(18) . . ?
C29 C30 C31 121.79(17) . . ?
C31 C30 C25 119.34(17) . . ?
C30 C31 H31 118.9 . . ?
C32 C31 C30 122.13(17) . . ?
C32 C31 H31 118.9 . . ?
C31 C32 H32 121.1 . . ?
C31 C32 C33 117.90(17) . . ?
C33 C32 H32 121.1 . . ?
O5 C33 C32 123.08(16) . . ?
O5 C33 C34 114.90(15) . . ?
C34 C33 C32 122.02(17) . . ?
C25 C34 C35 130.52(15) . . ?
C33 C34 C25 121.30(16) . . ?
C33 C34 C35 108.18(15) . . ?
N2 C35 S2 112.49(12) . . ?
N2 C35 C34 109.25(14) . . ?
N2 C35 C36 114.76(14) . . ?
C34 C35 S2 110.87(12) . . ?
C34 C35 C36 102.64(13) . . ?
C36 C35 S2 106.38(11) . . ?
O5 C36 C35 104.30(13) . . ?
O5 C36 C37 108.79(14) . . ?
O6 C36 O5 108.86(14) . . ?
O6 C36 C35 114.33(14) . . ?
O6 C36 C37 110.72(15) . . ?
C37 C36 C35 109.54(14) . . ?
C38 C37 C36 124.68(18) . . ?
C42 C37 C36 114.62(16) . . ?
C42 C37 C38 120.69(17) . . ?
C37 C38 H38 119.8 . . ?
C37 C38 C39 120.4(2) . . ?
C39 C38 H38 119.8 . . ?
C38 C39 C43 121.0(2) . . ?
C40 C39 C38 118.16(19) . . ?
C40 C39 C43 120.8(2) . . ?
C39 C40 H40 119.1 . . ?
C41 C40 C39 121.79(18) . . ?
C41 C40 H40 119.1 . . ?
C40 C41 H41 120.5 . . ?
C40 C41 C42 119.10(19) . . ?
C42 C41 H41 120.5 . . ?
C37 C42 S2 115.12(14) . . ?
C37 C42 C41 119.82(18) . . ?
C41 C42 S2 125.05(16) . . ?
C39 C43 H43A 109.5 . . ?
C39 C43 H43B 109.5 . . ?
C39 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O7 C44 O8 125.11(16) . . ?
O7 C44 N2 121.72(17) . . ?
O8 C44 N2 113.14(15) . . ?
O8 C45 C47 101.77(17) . . ?
O8 C45 C48 109.4(2) . . ?
C46 C45 O8 110.5(2) . . ?
C46 C45 C47 111.5(3) . . ?
C46 C45 C48 112.2(3) . . ?
C47 C45 C48 111.0(3) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 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 C14 C15 C16 -178.45(15) . . . . ?
O1 C11 C12 S1 105.93(12) . . . . ?
O1 C11 C12 N1 -128.12(14) . . . . ?
O1 C11 C12 C1 -10.45(16) . . . . ?
O1 C11 C13 C14 -105.43(18) . . . . ?
O1 C11 C13 C18 74.3(2) . . . . ?
O2 C11 C12 S1 -135.77(13) . . . . ?
O2 C11 C12 N1 -9.8(2) . . . . ?
O2 C11 C12 C1 107.85(16) . . . . ?
O2 C11 C13 C14 134.74(17) . . . . ?
O2 C11 C13 C18 -45.5(3) . . . . ?
C1 C2 C3 C4 179.41(18) . . . . ?
C1 C2 C7 C6 -179.26(17) . . . . ?
C1 C2 C7 C8 1.0(3) . . . . ?
C2 C1 C10 O1 -178.12(15) . . . . ?
C2 C1 C10 C9 2.8(3) . . . . ?
C2 C1 C12 S1 72.5(2) . . . . ?
C2 C1 C12 N1 -53.1(2) . . . . ?
C2 C1 C12 C11 -174.22(17) . . . . ?
C2 C3 C4 C5 0.5(3) . . . . ?
C2 C7 C8 C9 0.5(3) . . . . ?
C3 C2 C7 C6 1.2(3) . . . . ?
C3 C2 C7 C8 -178.55(17) . . . . ?
C3 C4 C5 C6 -0.2(3) . . . . ?
C4 C5 C6 C7 0.3(3) . . . . ?
C5 C6 C7 C2 -0.8(3) . . . . ?
C5 C6 C7 C8 178.9(2) . . . . ?
C6 C7 C8 C9 -179.2(2) . . . . ?
C7 C2 C3 C4 -1.1(3) . . . . ?
C7 C8 C9 C10 -0.5(3) . . . . ?
C8 C9 C10 O1 179.83(18) . . . . ?
C8 C9 C10 C1 -1.1(3) . . . . ?
C10 O1 C11 O2 -109.68(16) . . . . ?
C10 O1 C11 C12 12.15(17) . . . . ?
C10 O1 C11 C13 129.19(15) . . . . ?
C10 C1 C2 C3 176.92(17) . . . . ?
C10 C1 C2 C7 -2.6(3) . . . . ?
C10 C1 C12 S1 -107.88(15) . . . . ?
C10 C1 C12 N1 126.52(16) . . . . ?
C10 C1 C12 C11 5.44(18) . . . . ?
C11 O1 C10 C1 -9.6(2) . . . . ?
C11 O1 C10 C9 169.50(17) . . . . ?
C11 C13 C14 S1 -1.3(2) . . . . ?
C11 C13 C14 C15 179.38(17) . . . . ?
C11 C13 C18 C17 -179.5(2) . . . . ?
C12 S1 C14 C13 -5.08(15) . . . . ?
C12 S1 C14 C15 174.22(17) . . . . ?
C12 N1 C20 O3 -18.5(2) . . . . ?
C12 N1 C20 O4 163.58(17) . . . . ?
C12 C1 C2 C3 -3.5(3) . . . . ?
C12 C1 C2 C7 177.01(16) . . . . ?
C12 C1 C10 O1 2.2(2) . . . . ?
C12 C1 C10 C9 -176.94(17) . . . . ?
C12 C11 C13 C14 8.3(2) . . . . ?
C12 C11 C13 C18 -171.90(18) . . . . ?
C13 C11 C12 S1 -11.15(17) . . . . ?
C13 C11 C12 N1 114.81(16) . . . . ?
C13 C11 C12 C1 -127.52(15) . . . . ?
C13 C14 C15 C16 0.8(3) . . . . ?
C14 S1 C12 N1 -117.14(13) . . . . ?
C14 S1 C12 C1 119.74(13) . . . . ?
C14 S1 C12 C11 9.12(13) . . . . ?
C14 C13 C18 C17 0.2(3) . . . . ?
C14 C15 C16 C17 -1.1(3) . . . . ?
C15 C16 C17 C18 0.9(3) . . . . ?
C15 C16 C17 C19 -178.7(2) . . . . ?
C16 C17 C18 C13 -0.5(3) . . . . ?
C18 C13 C14 S1 178.94(15) . . . . ?
C18 C13 C14 C15 -0.4(3) . . . . ?
C19 C17 C18 C13 179.2(2) . . . . ?
C20 O3 C21 C22 -177.37(18) . . . . ?
C20 O3 C21 C23 -59.6(2) . . . . ?
C20 O3 C21 C24 64.7(2) . . . . ?
C20 N1 C12 S1 68.3(2) . . . . ?
C20 N1 C12 C1 -167.70(16) . . . . ?
C20 N1 C12 C11 -54.0(2) . . . . ?
C21 O3 C20 O4 -5.8(3) . . . . ?
C21 O3 C20 N1 176.40(16) . . . . ?
S2 C35 C36 O5 -104.76(12) . . . . ?
S2 C35 C36 O6 136.47(13) . . . . ?
S2 C35 C36 C37 11.55(16) . . . . ?
O5 C33 C34 C25 179.10(15) . . . . ?
O5 C33 C34 C35 -1.2(2) . . . . ?
O5 C36 C37 C38 -75.7(2) . . . . ?
O5 C36 C37 C42 104.36(17) . . . . ?
O6 C36 C37 C38 43.9(2) . . . . ?
O6 C36 C37 C42 -136.05(16) . . . . ?
N2 C35 C36 O5 130.16(15) . . . . ?
N2 C35 C36 O6 11.4(2) . . . . ?
N2 C35 C36 C37 -113.53(16) . . . . ?
C25 C26 C27 C28 2.1(3) . . . . ?
C25 C30 C31 C32 -0.1(3) . . . . ?
C25 C34 C35 S2 -73.9(2) . . . . ?
C25 C34 C35 N2 50.6(2) . . . . ?
C25 C34 C35 C36 172.84(17) . . . . ?
C26 C25 C30 C29 -3.1(3) . . . . ?
C26 C25 C30 C31 174.84(17) . . . . ?
C26 C25 C34 C33 -173.95(17) . . . . ?
C26 C25 C34 C35 6.4(3) . . . . ?
C26 C27 C28 C29 -2.4(3) . . . . ?
C27 C28 C29 C30 -0.2(3) . . . . ?
C28 C29 C30 C25 3.0(3) . . . . ?
C28 C29 C30 C31 -174.95(19) . . . . ?
C29 C30 C31 C32 177.78(19) . . . . ?
C30 C25 C26 C27 0.6(3) . . . . ?
C30 C25 C34 C33 4.2(2) . . . . ?
C30 C25 C34 C35 -175.40(17) . . . . ?
C30 C31 C32 C33 2.9(3) . . . . ?
C31 C32 C33 O5 177.19(17) . . . . ?
C31 C32 C33 C34 -2.2(3) . . . . ?
C32 C33 C34 C25 -1.5(3) . . . . ?
C32 C33 C34 C35 178.22(16) . . . . ?
C33 O5 C36 O6 109.48(16) . . . . ?
C33 O5 C36 C35 -12.96(17) . . . . ?
C33 O5 C36 C37 -129.78(15) . . . . ?
C33 C34 C35 S2 106.44(14) . . . . ?
C33 C34 C35 N2 -129.03(16) . . . . ?
C33 C34 C35 C36 -6.82(17) . . . . ?
C34 C25 C26 C27 178.75(18) . . . . ?
C34 C25 C30 C29 178.61(16) . . . . ?
C34 C25 C30 C31 -3.4(3) . . . . ?
C34 C35 C36 O5 11.76(16) . . . . ?
C34 C35 C36 O6 -107.01(16) . . . . ?
C34 C35 C36 C37 128.07(15) . . . . ?
C35 S2 C42 C37 4.75(14) . . . . ?
C35 S2 C42 C41 -175.44(16) . . . . ?
C35 N2 C44 O7 -171.95(19) . . . . ?
C35 N2 C44 O8 10.0(3) . . . . ?
C35 C36 C37 C38 170.91(17) . . . . ?
C35 C36 C37 C42 -9.1(2) . . . . ?
C36 O5 C33 C32 -169.89(17) . . . . ?
C36 O5 C33 C34 9.5(2) . . . . ?
C36 C37 C38 C39 178.23(17) . . . . ?
C36 C37 C42 S2 1.9(2) . . . . ?
C36 C37 C42 C41 -177.92(16) . . . . ?
C37 C38 C39 C40 0.2(3) . . . . ?
C37 C38 C39 C43 179.25(19) . . . . ?
C38 C37 C42 S2 -178.07(14) . . . . ?
C38 C37 C42 C41 2.1(3) . . . . ?
C38 C39 C40 C41 1.1(3) . . . . ?
C39 C40 C41 C42 -0.8(3) . . . . ?
C40 C41 C42 S2 179.39(14) . . . . ?
C40 C41 C42 C37 -0.8(3) . . . . ?
C42 S2 C35 N2 117.25(13) . . . . ?
C42 S2 C35 C34 -120.08(13) . . . . ?
C42 S2 C35 C36 -9.21(12) . . . . ?
C42 C37 C38 C39 -1.8(3) . . . . ?
C43 C39 C40 C41 -178.0(2) . . . . ?
C44 O8 C45 C46 62.5(3) . . . . ?
C44 O8 C45 C47 -178.9(3) . . . . ?
C44 O8 C45 C48 -61.5(3) . . . . ?
C44 N2 C35 S2 -65.8(2) . . . . ?
C44 N2 C35 C34 170.64(18) . . . . ?
C44 N2 C35 C36 56.0(2) . . . . ?
C45 O8 C44 O7 3.6(3) . . . . ?
C45 O8 C44 N2 -178.42(18) . . . . ?

_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 -0.017 0.175 0.061 13.9 0.2 ?
2 0.017 0.825 0.939 13.9 0.1 ?
3 0.500 0.000 0.500 231.3 56.9 ?
4 0.500 0.500 0.500 18.6 2.0 ?

_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 1.365
_oxdiff_exptl_absorpt_empirical_full_min 0.585
####################################################################### 
# 
# 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_0415zjq-1
_database_code_depnum_ccdc_archive 'CCDC 2382007'
loop_
_audit_author_name
_audit_author_address
'Jian-Qiang Zhao' 'Chengdu University'
_audit_update_record             
;
2024-09-05 deposited with the CCDC.	2025-04-22 downloaded from the CCDC.
;
_audit_creation_date             2023-04-22
_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         'C30 H27 N O4 S'
_chemical_formula_sum            'C30 H27 N O4 S'
_chemical_formula_weight         497.58
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.9249(7)
_cell_length_b                   11.4332(7)
_cell_length_c                   13.6054(9)
_cell_angle_alpha                95.386(5)
_cell_angle_beta                 91.498(5)
_cell_angle_gamma                107.747(6)
_cell_volume                     1608.69(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3765
_cell_measurement_temperature    169.99(10)
_cell_measurement_theta_max      29.0580
_cell_measurement_theta_min      2.5370
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.130
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.05620
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
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    1.027
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_unetI/netI     0.0837
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10281
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.260
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -56.00  35.00   1.00    5.00    --   11.90 -57.00 150.00   91
  2  ω    -14.00  80.00   1.00    5.00    --   11.90  77.00  60.00   94
  3  ω    -15.00  84.00   1.00    5.00    --   11.90  57.00 -60.00   99
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0375045000
_diffrn_orient_matrix_UB_12      -0.0631792000
_diffrn_orient_matrix_UB_13      -0.0052886000
_diffrn_orient_matrix_UB_21      -0.0236703000
_diffrn_orient_matrix_UB_22      0.0078134000
_diffrn_orient_matrix_UB_23      0.0474215000
_diffrn_orient_matrix_UB_31      -0.0519204000
_diffrn_orient_matrix_UB_32      0.0154746000
_diffrn_orient_matrix_UB_33      -0.0217826000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3991
_reflns_number_total             5656
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_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    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         5656
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0613
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1004P)²+0.0074P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1834
_refine_ls_wR_factor_ref         0.1979
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N1(H1), C3(H3A), C4(H4), C6(H6), C11(H11), C12(H12), C15(H15), C17(H17),
 C18(H18), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24)
2.b Tetrahedral OH refined with riding coordinates:
 O3(H3)
2.c Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,
 H30C)
;
_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 0.55303(6) 0.36399(7) 0.49944(6) 0.0258(2) Uani 1 1 d . . . . .
O1 O 0.76219(17) 0.55539(17) 0.63341(16) 0.0261(5) Uani 1 1 d . . . . .
O2 O 0.95501(17) 0.61940(18) 0.56296(16) 0.0277(5) Uani 1 1 d . . . . .
O3 O 0.79535(17) 0.31853(18) 0.69696(15) 0.0275(5) Uani 1 1 d . . . . .
H3 H 0.833362 0.264669 0.694586 0.041 Uiso 1 1 calc R U . . .
O4 O 0.65410(17) 0.14239(18) 0.61490(16) 0.0270(5) Uani 1 1 d . . . . .
N1 N 0.8170(2) 0.4284(2) 0.52180(18) 0.0225(6) Uani 1 1 d . . . . .
H1 H 0.870840 0.415669 0.478094 0.027 Uiso 1 1 calc R U . . .
C1 C 0.5773(3) 0.3077(3) 0.6828(2) 0.0230(7) Uani 1 1 d . . . . .
C2 C 0.4986(2) 0.3478(3) 0.6186(2) 0.0252(7) Uani 1 1 d . . . . .
C3 C 0.3901(3) 0.3724(3) 0.6525(3) 0.0325(8) Uani 1 1 d . . . . .
H3A H 0.335925 0.398087 0.609298 0.039 Uiso 1 1 calc R U . . .
C4 C 0.3606(3) 0.3591(3) 0.7511(3) 0.0353(8) Uani 1 1 d . . . . .
H4 H 0.286114 0.376740 0.774262 0.042 Uiso 1 1 calc R U . . .
C5 C 0.4376(3) 0.3206(3) 0.8166(3) 0.0323(8) Uani 1 1 d . . . . .
C6 C 0.5467(3) 0.2953(3) 0.7798(2) 0.0282(7) Uani 1 1 d . . . . .
H6 H 0.600755 0.269143 0.822680 0.034 Uiso 1 1 calc R U . . .
C7 C 0.6872(2) 0.2776(3) 0.6363(2) 0.0231(7) Uani 1 1 d . . . . .
C8 C 0.7015(2) 0.3251(3) 0.5294(2) 0.0217(6) Uani 1 1 d . . . . .
C9 C 0.7040(2) 0.2126(3) 0.4638(2) 0.0217(6) Uani 1 1 d . . . . .
C10 C 0.6750(2) 0.1146(3) 0.5172(2) 0.0238(7) Uani 1 1 d . . . . .
C11 C 0.6629(3) -0.0061(3) 0.4768(3) 0.0296(7) Uani 1 1 d . . . . .
H11 H 0.640935 -0.073291 0.515954 0.036 Uiso 1 1 calc R U . . .
C12 C 0.6840(3) -0.0231(3) 0.3788(3) 0.0320(8) Uani 1 1 d . . . . .
H12 H 0.677099 -0.103695 0.349379 0.038 Uiso 1 1 calc R U . . .
C13 C 0.7163(3) 0.0775(3) 0.3196(2) 0.0271(7) Uani 1 1 d . . . . .
C14 C 0.7246(2) 0.1983(3) 0.3619(2) 0.0228(7) Uani 1 1 d . . . . .
C15 C 0.7520(2) 0.2963(3) 0.3006(2) 0.0250(7) Uani 1 1 d . . . . .
H15 H 0.756014 0.376858 0.328504 0.030 Uiso 1 1 calc R U . . .
C16 C 0.7730(2) 0.2772(3) 0.2011(2) 0.0259(7) Uani 1 1 d . . . . .
C17 C 0.7369(3) 0.0606(3) 0.2169(2) 0.0323(8) Uani 1 1 d . . . . .
H17 H 0.731475 -0.019517 0.187220 0.039 Uiso 1 1 calc R U . . .
C18 C 0.7642(3) 0.1566(3) 0.1604(2) 0.0335(8) Uani 1 1 d . . . . .
H18 H 0.777722 0.142000 0.092274 0.040 Uiso 1 1 calc R U . . .
C19 C 0.8096(3) 0.3817(3) 0.1400(2) 0.0285(7) Uani 1 1 d . . . . .
C20 C 0.7669(3) 0.3693(3) 0.0419(3) 0.0385(8) Uani 1 1 d . . . . .
H20 H 0.710809 0.291955 0.013230 0.046 Uiso 1 1 calc R U . . .
C21 C 0.8031(3) 0.4656(3) -0.0154(3) 0.0428(9) Uani 1 1 d . . . . .
H21 H 0.771249 0.454666 -0.082407 0.051 Uiso 1 1 calc R U . . .
C22 C 0.8866(3) 0.5793(3) 0.0249(3) 0.0392(8) Uani 1 1 d . . . . .
H22 H 0.912098 0.646507 -0.014063 0.047 Uiso 1 1 calc R U . . .
C23 C 0.9319(3) 0.5927(3) 0.1225(3) 0.0354(8) Uani 1 1 d . . . . .
H23 H 0.989650 0.669590 0.150485 0.043 Uiso 1 1 calc R U . . .
C24 C 0.8941(3) 0.4959(3) 0.1796(2) 0.0300(7) Uani 1 1 d . . . . .
H24 H 0.925733 0.506906 0.246624 0.036 Uiso 1 1 calc R U . . .
C25 C 0.8516(3) 0.5409(3) 0.5734(2) 0.0211(6) Uani 1 1 d . . . . .
C26 C 0.7805(3) 0.6713(3) 0.6990(2) 0.0270(7) Uani 1 1 d . . . . .
C27 C 0.8987(3) 0.6962(4) 0.7688(3) 0.0443(9) Uani 1 1 d . . . . .
H27A H 0.895009 0.621164 0.799613 0.066 Uiso 1 1 calc R U . . .
H27B H 0.900810 0.762944 0.820129 0.066 Uiso 1 1 calc R U . . .
H27C H 0.976419 0.720329 0.731493 0.066 Uiso 1 1 calc R U . . .
C28 C 0.7904(3) 0.7772(3) 0.6357(3) 0.0391(9) Uani 1 1 d . . . . .
H28A H 0.870994 0.795086 0.601674 0.059 Uiso 1 1 calc R U . . .
H28B H 0.789201 0.850995 0.678130 0.059 Uiso 1 1 calc R U . . .
H28C H 0.717392 0.753501 0.586694 0.059 Uiso 1 1 calc R U . . .
C29 C 0.6596(3) 0.6422(3) 0.7549(3) 0.0425(9) Uani 1 1 d . . . . .
H29A H 0.584974 0.628749 0.708820 0.064 Uiso 1 1 calc R U . . .
H29B H 0.664568 0.711396 0.804763 0.064 Uiso 1 1 calc R U . . .
H29C H 0.650578 0.567396 0.787569 0.064 Uiso 1 1 calc R U . . .
C30 C 0.4057(3) 0.3099(4) 0.9227(3) 0.0476(10) Uani 1 1 d . . . . .
H30A H 0.363352 0.223051 0.931612 0.071 Uiso 1 1 calc R U . . .
H30B H 0.347950 0.358366 0.940444 0.071 Uiso 1 1 calc R U . . .
H30C H 0.485102 0.341273 0.965181 0.071 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 C2 1.748(3) . ?
S1 C8 1.853(3) . ?
O1 C25 1.327(3) . ?
O1 C26 1.483(4) . ?
O2 C25 1.232(3) . ?
O3 H3 0.8400 . ?
O3 C7 1.355(3) . ?
O4 C7 1.474(3) . ?
O4 C10 1.379(4) . ?
N1 H1 0.8800 . ?
N1 C8 1.456(3) . ?
N1 C25 1.346(4) . ?
C1 C2 1.410(4) . ?
C1 C6 1.379(4) . ?
C1 C7 1.487(4) . ?
C2 C3 1.379(4) . ?
C3 H3A 0.9500 . ?
C3 C4 1.400(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.399(5) . ?
C5 C6 1.403(4) . ?
C5 C30 1.500(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.595(4) . ?
C8 C9 1.503(4) . ?
C9 C10 1.354(4) . ?
C9 C14 1.413(4) . ?
C10 C11 1.403(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.364(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.428(4) . ?
C13 C14 1.420(4) . ?
C13 C17 1.425(4) . ?
C14 C15 1.423(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.387(4) . ?
C16 C18 1.411(4) . ?
C16 C19 1.479(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.362(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.383(5) . ?
C19 C24 1.398(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.374(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.392(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.383(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.378(4) . ?
C24 H24 0.9500 . ?
C26 C27 1.521(4) . ?
C26 C28 1.530(4) . ?
C26 C29 1.505(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
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
C2 S1 C8 93.50(13) . . ?
C25 O1 C26 121.9(2) . . ?
C7 O3 H3 109.5 . . ?
C10 O4 C7 108.8(2) . . ?
C8 N1 H1 116.0 . . ?
C25 N1 H1 116.0 . . ?
C25 N1 C8 127.9(2) . . ?
C2 C1 C7 115.0(3) . . ?
C6 C1 C2 119.8(3) . . ?
C6 C1 C7 125.2(3) . . ?
C1 C2 S1 114.3(2) . . ?
C3 C2 S1 125.7(2) . . ?
C3 C2 C1 119.9(3) . . ?
C2 C3 H3A 120.3 . . ?
C2 C3 C4 119.4(3) . . ?
C4 C3 H3A 120.3 . . ?
C3 C4 H4 119.1 . . ?
C5 C4 C3 121.8(3) . . ?
C5 C4 H4 119.1 . . ?
C4 C5 C6 117.4(3) . . ?
C4 C5 C30 120.9(3) . . ?
C6 C5 C30 121.7(3) . . ?
C1 C6 C5 121.6(3) . . ?
C1 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
O3 C7 O4 108.5(2) . . ?
O3 C7 C1 111.5(3) . . ?
O3 C7 C8 115.1(2) . . ?
O4 C7 C1 109.0(2) . . ?
O4 C7 C8 103.5(2) . . ?
C1 C7 C8 109.0(2) . . ?
N1 C8 S1 111.93(19) . . ?
N1 C8 C7 113.9(2) . . ?
N1 C8 C9 111.1(2) . . ?
C7 C8 S1 106.73(17) . . ?
C9 C8 S1 109.77(19) . . ?
C9 C8 C7 102.9(2) . . ?
C10 C9 C8 108.8(3) . . ?
C10 C9 C14 120.9(3) . . ?
C14 C9 C8 130.2(3) . . ?
O4 C10 C11 122.3(3) . . ?
C9 C10 O4 114.3(3) . . ?
C9 C10 C11 123.4(3) . . ?
C10 C11 H11 121.4 . . ?
C12 C11 C10 117.2(3) . . ?
C12 C11 H11 121.4 . . ?
C11 C12 H12 119.2 . . ?
C11 C12 C13 121.6(3) . . ?
C13 C12 H12 119.2 . . ?
C14 C13 C12 120.0(3) . . ?
C14 C13 C17 117.9(3) . . ?
C17 C13 C12 122.0(3) . . ?
C9 C14 C13 116.8(3) . . ?
C9 C14 C15 124.1(3) . . ?
C13 C14 C15 119.1(3) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 C14 121.6(3) . . ?
C16 C15 H15 119.2 . . ?
C15 C16 C18 118.4(3) . . ?
C15 C16 C19 120.8(3) . . ?
C18 C16 C19 120.7(3) . . ?
C13 C17 H17 119.2 . . ?
C18 C17 C13 121.6(3) . . ?
C18 C17 H17 119.2 . . ?
C16 C18 H18 119.3 . . ?
C17 C18 C16 121.3(3) . . ?
C17 C18 H18 119.3 . . ?
C20 C19 C16 122.0(3) . . ?
C20 C19 C24 117.7(3) . . ?
C24 C19 C16 120.3(3) . . ?
C19 C20 H20 119.0 . . ?
C21 C20 C19 122.0(3) . . ?
C21 C20 H20 119.0 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.8(3) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 120.5 . . ?
C23 C22 C21 118.9(3) . . ?
C23 C22 H22 120.5 . . ?
C22 C23 H23 119.6 . . ?
C24 C23 C22 120.8(3) . . ?
C24 C23 H23 119.6 . . ?
C19 C24 H24 119.6 . . ?
C23 C24 C19 120.7(3) . . ?
C23 C24 H24 119.6 . . ?
O1 C25 N1 112.5(2) . . ?
O2 C25 O1 125.7(3) . . ?
O2 C25 N1 121.8(2) . . ?
O1 C26 C27 109.8(2) . . ?
O1 C26 C28 109.3(3) . . ?
O1 C26 C29 102.6(2) . . ?
C27 C26 C28 112.2(3) . . ?
C29 C26 C27 110.9(3) . . ?
C29 C26 C28 111.7(3) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C5 C30 H30A 109.5 . . ?
C5 C30 H30B 109.5 . . ?
C5 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 C2 C3 C4 -177.9(2) . . . . ?
S1 C8 C9 C10 -104.6(2) . . . . ?
S1 C8 C9 C14 71.9(3) . . . . ?
O3 C7 C8 S1 -138.7(2) . . . . ?
O3 C7 C8 N1 -14.7(3) . . . . ?
O3 C7 C8 C9 105.7(3) . . . . ?
O4 C7 C8 S1 103.13(19) . . . . ?
O4 C7 C8 N1 -132.8(2) . . . . ?
O4 C7 C8 C9 -12.4(2) . . . . ?
O4 C10 C11 C12 179.0(3) . . . . ?
N1 C8 C9 C10 131.0(2) . . . . ?
N1 C8 C9 C14 -52.4(4) . . . . ?
C1 C2 C3 C4 1.1(4) . . . . ?
C1 C7 C8 S1 -12.7(3) . . . . ?
C1 C7 C8 N1 111.3(2) . . . . ?
C1 C7 C8 C9 -128.2(2) . . . . ?
C2 S1 C8 N1 -115.9(2) . . . . ?
C2 S1 C8 C7 9.3(2) . . . . ?
C2 S1 C8 C9 120.1(2) . . . . ?
C2 C1 C6 C5 0.7(4) . . . . ?
C2 C1 C7 O3 139.2(3) . . . . ?
C2 C1 C7 O4 -101.1(3) . . . . ?
C2 C1 C7 C8 11.1(3) . . . . ?
C2 C3 C4 C5 -0.5(5) . . . . ?
C3 C4 C5 C6 0.0(5) . . . . ?
C3 C4 C5 C30 178.5(3) . . . . ?
C4 C5 C6 C1 -0.1(4) . . . . ?
C6 C1 C2 S1 177.9(2) . . . . ?
C6 C1 C2 C3 -1.2(4) . . . . ?
C6 C1 C7 O3 -42.9(4) . . . . ?
C6 C1 C7 O4 76.8(3) . . . . ?
C6 C1 C7 C8 -171.0(3) . . . . ?
C7 O4 C10 C9 -7.6(3) . . . . ?
C7 O4 C10 C11 174.3(2) . . . . ?
C7 C1 C2 S1 -4.1(3) . . . . ?
C7 C1 C2 C3 176.8(3) . . . . ?
C7 C1 C6 C5 -177.1(3) . . . . ?
C7 C8 C9 C10 8.7(3) . . . . ?
C7 C8 C9 C14 -174.7(3) . . . . ?
C8 S1 C2 C1 -3.5(2) . . . . ?
C8 S1 C2 C3 175.5(3) . . . . ?
C8 N1 C25 O1 -3.8(4) . . . . ?
C8 N1 C25 O2 177.0(3) . . . . ?
C8 C9 C10 O4 -1.3(3) . . . . ?
C8 C9 C10 C11 176.8(2) . . . . ?
C8 C9 C14 C13 -177.7(2) . . . . ?
C8 C9 C14 C15 2.0(4) . . . . ?
C9 C10 C11 C12 1.1(4) . . . . ?
C9 C14 C15 C16 179.2(3) . . . . ?
C10 O4 C7 O3 -110.3(2) . . . . ?
C10 O4 C7 C1 128.1(2) . . . . ?
C10 O4 C7 C8 12.3(2) . . . . ?
C10 C9 C14 C13 -1.5(4) . . . . ?
C10 C9 C14 C15 178.2(2) . . . . ?
C10 C11 C12 C13 -0.4(4) . . . . ?
C11 C12 C13 C14 -1.3(4) . . . . ?
C11 C12 C13 C17 -179.2(3) . . . . ?
C12 C13 C14 C9 2.1(4) . . . . ?
C12 C13 C14 C15 -177.6(2) . . . . ?
C12 C13 C17 C18 178.2(3) . . . . ?
C13 C14 C15 C16 -1.1(4) . . . . ?
C13 C17 C18 C16 -0.2(4) . . . . ?
C14 C9 C10 O4 -178.2(2) . . . . ?
C14 C9 C10 C11 -0.2(4) . . . . ?
C14 C13 C17 C18 0.2(4) . . . . ?
C14 C15 C16 C18 1.2(4) . . . . ?
C14 C15 C16 C19 -176.0(2) . . . . ?
C15 C16 C18 C17 -0.5(4) . . . . ?
C15 C16 C19 C20 -144.4(3) . . . . ?
C15 C16 C19 C24 38.3(4) . . . . ?
C16 C19 C20 C21 -178.6(3) . . . . ?
C16 C19 C24 C23 178.1(3) . . . . ?
C17 C13 C14 C9 -179.9(2) . . . . ?
C17 C13 C14 C15 0.4(4) . . . . ?
C18 C16 C19 C20 38.6(4) . . . . ?
C18 C16 C19 C24 -138.8(3) . . . . ?
C19 C16 C18 C17 176.7(3) . . . . ?
C19 C20 C21 C22 0.8(5) . . . . ?
C20 C19 C24 C23 0.6(4) . . . . ?
C20 C21 C22 C23 0.1(5) . . . . ?
C21 C22 C23 C24 -0.7(5) . . . . ?
C22 C23 C24 C19 0.3(5) . . . . ?
C24 C19 C20 C21 -1.2(5) . . . . ?
C25 O1 C26 C27 -59.4(3) . . . . ?
C25 O1 C26 C28 64.1(3) . . . . ?
C25 O1 C26 C29 -177.3(3) . . . . ?
C25 N1 C8 S1 61.0(3) . . . . ?
C25 N1 C8 C7 -60.2(3) . . . . ?
C25 N1 C8 C9 -175.9(3) . . . . ?
C26 O1 C25 O2 -2.0(4) . . . . ?
C26 O1 C25 N1 178.8(2) . . . . ?
C30 C5 C6 C1 -178.7(3) . . . . ?

_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 -0.575 0.000 -0.518 495.0 84.4 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_date_sample_data_collection 2023-04-21
_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 11.153
_oxdiff_exptl_absorpt_empirical_full_min 0.497
####################################################################### 
# 
# 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_1225pqq-1
_database_code_depnum_ccdc_archive 'CCDC 2382008'
loop_
_audit_author_name
_audit_author_address
'Jian-Qiang Zhao' 'Chengdu University'
_audit_update_record             
;
2024-09-05 deposited with the CCDC.	2025-04-22 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         'C25 H21 N O5 S'
_chemical_formula_sum            'C25 H21 N O5 S'
_chemical_formula_weight         447.49
_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                   10.04640(10)
_cell_length_b                   13.51470(10)
_cell_length_c                   16.2197(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2202.21(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11677
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      76.4920
_cell_measurement_theta_min      2.7040
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.621
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66971
_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    1.350
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0168
_diffrn_reflns_av_unetI/netI     0.0166
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13215
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.302
_diffrn_reflns_theta_min         4.258
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_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 0.981
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -19.00  26.00   0.50    0.20    --  -48.13  19.00  30.00   90
  2  ω    -24.00   1.00   0.50    0.20    --  -48.13  19.00 -60.00   50
  3  ω     38.00  68.00   0.50    0.40    --  104.75-102.00  18.00   60
  4  ω     71.00  97.00   0.50    0.40    --  104.75-102.00  18.00   52
  5  ω     35.00  60.00   0.50    0.40    --  104.75 -68.00-100.00   50
  6  ω     33.00  66.00   0.50    0.40    --  104.75 -59.00 108.00   66
  7  ω    -17.00  25.00   0.50    0.20    --   48.13 -19.00 150.00   84
  8  ω    -25.00  13.00   0.50    0.20    --   48.13 -19.00 120.00   76
  9  ω     33.00  58.00   0.50    0.40    --  104.75 -57.00-180.00   50
 10  ω     94.00 177.00   0.50    0.40    --  104.75  19.00   0.00  166
 11  ω    101.00 173.00   0.50    0.40    --  104.75  59.00-111.00  144
 12  ω     33.00 118.00   0.50    0.20    --   48.13  68.00  32.00  170
 13  ω    -63.00 -33.00   0.50    0.40    -- -104.00  57.00  60.00   60
 14  ω    -63.00 -36.00   0.50    0.40    -- -104.00  57.00 150.00   54
 15  ω    -63.00 -38.00   0.50    0.40    -- -104.00  68.00  32.00   50
 16  ω    -63.00 -37.00   0.50    0.40    -- -104.00  57.00 -30.00   52
 17  ω    -62.00 -33.00   0.50    0.40    -- -104.00  57.00 -60.00   58
 18  ω    -60.00 -34.00   0.50    0.40    -- -104.00  57.00-180.00   52
 19  ω   -103.00 -56.00   0.50    0.40    -- -104.00 125.00-120.00   94
 20  ω   -148.00-107.00   0.50    0.40    -- -104.00 -19.00-180.00   82
 21  ω   -175.00-112.00   0.50    0.40    -- -104.00 -19.00 150.00  126
;
_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      0.1071328000
_diffrn_orient_matrix_UB_12      -0.0727890000
_diffrn_orient_matrix_UB_13      -0.0306646000
_diffrn_orient_matrix_UB_21      -0.0028044000
_diffrn_orient_matrix_UB_22      0.0494485000
_diffrn_orient_matrix_UB_23      -0.0855743000
_diffrn_orient_matrix_UB_31      0.1094992000
_diffrn_orient_matrix_UB_32      0.0725077000
_diffrn_orient_matrix_UB_33      0.0277231000
_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         0.735
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.945
_reflns_number_gt                4402
_reflns_number_total             4462
_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         0.199
_refine_diff_density_min         -0.144
_refine_diff_density_rms         0.031
_refine_ls_abs_structure_details 
;
 Flack x determined using 1840 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.009(3)
_refine_ls_extinction_coef       0.0020(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   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         4462
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0240
_refine_ls_R_factor_gt           0.0238
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0346P)²+0.3795P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0631
_refine_ls_wR_factor_ref         0.0634
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C11(H11), C12(H12), C15(H15), C16(H16), C17(H17),
 C18(H18)
2.b Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C)
;
_atom_sites_solution_hydrogens   geom
_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 0.40194(4) 0.52766(3) 0.73553(2) 0.02530(11) Uani 1 1 d . . . . .
O1 O 0.38713(12) 0.27381(9) 0.80090(8) 0.0333(3) Uani 1 1 d . . . . .
O2 O 0.23834(15) 0.26900(12) 0.90376(10) 0.0481(4) Uani 1 1 d . . . . .
O3 O 0.12239(15) 0.53734(10) 0.80819(8) 0.0392(3) Uani 1 1 d . . . . .
O4 O 0.05202(13) 0.40787(9) 0.88532(8) 0.0320(3) Uani 1 1 d . . . . .
O5 O 0.36077(12) 0.25981(9) 0.66104(9) 0.0347(3) Uani 1 1 d . . . . .
N1 N 0.22501(15) 0.38865(10) 0.79990(9) 0.0258(3) Uani 1 1 d . . . . .
C1 C 0.54173(16) 0.36146(12) 0.71307(10) 0.0232(3) Uani 1 1 d . . . . .
C2 C 0.65308(17) 0.30303(12) 0.70100(11) 0.0260(3) Uani 1 1 d . . . . .
H2 H 0.645445 0.232999 0.702834 0.031 Uiso 1 1 calc R U . . .
C3 C 0.77623(17) 0.34662(13) 0.68618(11) 0.0271(3) Uani 1 1 d . . . . .
C4 C 0.78241(18) 0.44985(13) 0.68176(11) 0.0283(4) Uani 1 1 d . . . . .
H4 H 0.865041 0.480297 0.668828 0.034 Uiso 1 1 calc R U . . .
C5 C 0.67243(17) 0.50921(12) 0.69558(11) 0.0265(4) Uani 1 1 d . . . . .
H5 H 0.679586 0.579262 0.693494 0.032 Uiso 1 1 calc R U . . .
C6 C 0.55153(16) 0.46409(12) 0.71252(9) 0.0229(3) Uani 1 1 d . . . . .
C7 C 0.40293(17) 0.32489(11) 0.72546(11) 0.0260(3) Uani 1 1 d . . . . .
C8 C 0.30325(16) 0.41325(11) 0.72676(10) 0.0228(3) Uani 1 1 d . . . . .
C9 C 0.23304(16) 0.40107(13) 0.64498(10) 0.0252(3) Uani 1 1 d . . . . .
C10 C 0.27011(17) 0.31086(14) 0.61372(12) 0.0308(4) Uani 1 1 d . . . . .
C11 C 0.2232(2) 0.27316(17) 0.53863(14) 0.0420(5) Uani 1 1 d . . . . .
H11 H 0.249954 0.209957 0.519049 0.050 Uiso 1 1 calc R U . . .
C12 C 0.1372(2) 0.3315(2) 0.49476(13) 0.0463(5) Uani 1 1 d . . . . .
H12 H 0.101090 0.306954 0.444632 0.056 Uiso 1 1 calc R U . . .
C13 C 0.1004(2) 0.42694(17) 0.52173(11) 0.0394(4) Uani 1 1 d . . . . .
C14 C 0.14882(16) 0.46457(15) 0.59856(10) 0.0293(4) Uani 1 1 d . . . . .
C15 C 0.11331(18) 0.56218(14) 0.62158(12) 0.0325(4) Uani 1 1 d . . . . .
H15 H 0.145385 0.588788 0.672027 0.039 Uiso 1 1 calc R U . . .
C16 C 0.0329(2) 0.61892(18) 0.57174(15) 0.0445(5) Uani 1 1 d . . . . .
H16 H 0.010168 0.684246 0.588157 0.053 Uiso 1 1 calc R U . . .
C17 C -0.0158(2) 0.5815(2) 0.49709(16) 0.0559(7) Uani 1 1 d . . . . .
H17 H -0.071812 0.621163 0.463458 0.067 Uiso 1 1 calc R U . . .
C18 C 0.0171(2) 0.4886(2) 0.47272(14) 0.0537(7) Uani 1 1 d . . . . .
H18 H -0.016326 0.464090 0.421854 0.064 Uiso 1 1 calc R U . . .
C19 C 0.12826(17) 0.45317(13) 0.83188(10) 0.0274(3) Uani 1 1 d . . . . .
C20 C -0.0990(3) 0.38340(16) 0.99281(14) 0.0459(5) Uani 1 1 d . . . . .
H20A H -0.142085 0.332571 0.958970 0.069 Uiso 1 1 calc R U . . .
H20B H -0.164301 0.411926 1.030899 0.069 Uiso 1 1 calc R U . . .
H20C H -0.026121 0.353545 1.024318 0.069 Uiso 1 1 calc R U . . .
C21 C -0.04438(17) 0.46382(14) 0.93769(10) 0.0286(4) Uani 1 1 d . . . . .
C22 C -0.1529(2) 0.5073(2) 0.88419(14) 0.0469(5) Uani 1 1 d . . . . .
H22A H -0.115364 0.559453 0.849258 0.070 Uiso 1 1 calc R U . . .
H22B H -0.222796 0.535353 0.919286 0.070 Uiso 1 1 calc R U . . .
H22C H -0.191005 0.455240 0.849347 0.070 Uiso 1 1 calc R U . . .
C23 C 0.0291(2) 0.54172(17) 0.98646(12) 0.0395(5) Uani 1 1 d . . . . .
H23A H 0.103432 0.510984 1.016016 0.059 Uiso 1 1 calc R U . . .
H23B H -0.031846 0.572309 1.026175 0.059 Uiso 1 1 calc R U . . .
H23C H 0.063321 0.592442 0.948852 0.059 Uiso 1 1 calc R U . . .
C24 C 0.8994(2) 0.28459(14) 0.67633(15) 0.0406(5) Uani 1 1 d . . . . .
H24A H 0.943834 0.301849 0.624487 0.061 Uiso 1 1 calc R U . . .
H24B H 0.874826 0.214430 0.675500 0.061 Uiso 1 1 calc R U . . .
H24C H 0.959925 0.297069 0.722567 0.061 Uiso 1 1 calc R U . . .
C25 C 0.27654(18) 0.30675(14) 0.84233(12) 0.0321(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C6 1.7708(17) . ?
S1 C8 1.8423(16) . ?
O1 C7 1.414(2) . ?
O1 C25 1.373(2) . ?
O2 C25 1.183(2) . ?
O3 C19 1.202(2) . ?
O4 C19 1.309(2) . ?
O4 C21 1.494(2) . ?
O5 C7 1.430(2) . ?
O5 C10 1.377(2) . ?
N1 C8 1.461(2) . ?
N1 C19 1.405(2) . ?
N1 C25 1.403(2) . ?
C1 C2 1.383(2) . ?
C1 C6 1.391(2) . ?
C1 C7 1.493(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.391(2) . ?
C3 C4 1.398(2) . ?
C3 C24 1.503(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.384(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.387(2) . ?
C7 C8 1.559(2) . ?
C8 C9 1.511(2) . ?
C9 C10 1.372(3) . ?
C9 C14 1.421(2) . ?
C10 C11 1.402(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.369(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.411(3) . ?
C13 C14 1.431(3) . ?
C13 C18 1.424(3) . ?
C14 C15 1.417(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.376(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.400(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.357(4) . ?
C18 H18 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C20 C21 1.510(3) . ?
C21 C22 1.513(3) . ?
C21 C23 1.510(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 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
C6 S1 C8 91.91(7) . . ?
C25 O1 C7 110.87(13) . . ?
C19 O4 C21 121.29(14) . . ?
C10 O5 C7 107.17(13) . . ?
C19 N1 C8 122.05(13) . . ?
C25 N1 C8 112.29(14) . . ?
C25 N1 C19 124.33(15) . . ?
C2 C1 C6 120.75(15) . . ?
C2 C1 C7 125.83(14) . . ?
C6 C1 C7 113.40(14) . . ?
C1 C2 H2 119.9 . . ?
C1 C2 C3 120.13(15) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 C4 118.09(16) . . ?
C2 C3 C24 120.96(16) . . ?
C4 C3 C24 120.95(16) . . ?
C3 C4 H4 118.8 . . ?
C5 C4 C3 122.33(16) . . ?
C5 C4 H4 118.8 . . ?
C4 C5 H5 120.8 . . ?
C4 C5 C6 118.46(15) . . ?
C6 C5 H5 120.8 . . ?
C1 C6 S1 114.99(12) . . ?
C5 C6 S1 124.88(12) . . ?
C5 C6 C1 120.13(15) . . ?
O1 C7 O5 107.38(12) . . ?
O1 C7 C1 112.52(14) . . ?
O1 C7 C8 106.88(13) . . ?
O5 C7 C1 112.45(14) . . ?
O5 C7 C8 106.91(13) . . ?
C1 C7 C8 110.38(12) . . ?
N1 C8 S1 114.69(11) . . ?
N1 C8 C7 100.50(12) . . ?
N1 C8 C9 115.89(13) . . ?
C7 C8 S1 107.36(10) . . ?
C9 C8 S1 114.23(11) . . ?
C9 C8 C7 101.81(13) . . ?
C10 C9 C8 107.12(15) . . ?
C10 C9 C14 120.16(16) . . ?
C14 C9 C8 132.62(16) . . ?
O5 C10 C11 121.65(18) . . ?
C9 C10 O5 114.77(16) . . ?
C9 C10 C11 123.57(19) . . ?
C10 C11 H11 121.5 . . ?
C12 C11 C10 117.0(2) . . ?
C12 C11 H11 121.5 . . ?
C11 C12 H12 119.0 . . ?
C11 C12 C13 122.02(19) . . ?
C13 C12 H12 119.0 . . ?
C12 C13 C14 120.39(19) . . ?
C12 C13 C18 121.0(2) . . ?
C18 C13 C14 118.6(2) . . ?
C9 C14 C13 116.69(18) . . ?
C15 C14 C9 124.93(17) . . ?
C15 C14 C13 118.35(18) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.8(2) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 H16 119.6 . . ?
C15 C16 C17 120.8(2) . . ?
C17 C16 H16 119.6 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.1(2) . . ?
C18 C17 H17 120.0 . . ?
C13 C18 H18 119.3 . . ?
C17 C18 C13 121.4(2) . . ?
C17 C18 H18 119.3 . . ?
O3 C19 O4 128.73(16) . . ?
O3 C19 N1 120.21(15) . . ?
O4 C19 N1 111.05(14) . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
O4 C21 C20 102.01(15) . . ?
O4 C21 C22 109.75(14) . . ?
O4 C21 C23 109.51(15) . . ?
C20 C21 C22 110.92(18) . . ?
C23 C21 C20 111.67(16) . . ?
C23 C21 C22 112.47(18) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C3 C24 H24A 109.5 . . ?
C3 C24 H24B 109.5 . . ?
C3 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O1 C25 N1 108.33(14) . . ?
O2 C25 O1 122.34(17) . . ?
O2 C25 N1 129.32(18) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C8 C9 C10 125.61(13) . . . . ?
S1 C8 C9 C14 -50.9(2) . . . . ?
O1 C7 C8 S1 110.30(12) . . . . ?
O1 C7 C8 N1 -9.90(16) . . . . ?
O1 C7 C8 C9 -129.40(14) . . . . ?
O5 C7 C8 S1 -134.96(11) . . . . ?
O5 C7 C8 N1 104.84(14) . . . . ?
O5 C7 C8 C9 -14.66(16) . . . . ?
O5 C10 C11 C12 -177.53(17) . . . . ?
N1 C8 C9 C10 -97.71(16) . . . . ?
N1 C8 C9 C14 85.8(2) . . . . ?
C1 C2 C3 C4 -1.7(3) . . . . ?
C1 C2 C3 C24 177.49(17) . . . . ?
C1 C7 C8 S1 -12.37(16) . . . . ?
C1 C7 C8 N1 -132.57(14) . . . . ?
C1 C7 C8 C9 107.93(15) . . . . ?
C2 C1 C6 S1 -176.08(13) . . . . ?
C2 C1 C6 C5 3.3(3) . . . . ?
C2 C1 C7 O1 67.2(2) . . . . ?
C2 C1 C7 O5 -54.2(2) . . . . ?
C2 C1 C7 C8 -173.47(16) . . . . ?
C2 C3 C4 C5 3.2(3) . . . . ?
C3 C4 C5 C6 -1.5(3) . . . . ?
C4 C5 C6 S1 177.53(13) . . . . ?
C4 C5 C6 C1 -1.8(2) . . . . ?
C6 S1 C8 N1 123.66(12) . . . . ?
C6 S1 C8 C7 12.93(11) . . . . ?
C6 S1 C8 C9 -99.13(13) . . . . ?
C6 C1 C2 C3 -1.5(3) . . . . ?
C6 C1 C7 O1 -114.26(15) . . . . ?
C6 C1 C7 O5 124.32(15) . . . . ?
C6 C1 C7 C8 5.0(2) . . . . ?
C7 O1 C25 O2 173.93(19) . . . . ?
C7 O1 C25 N1 -6.9(2) . . . . ?
C7 O5 C10 C9 -7.6(2) . . . . ?
C7 O5 C10 C11 170.91(16) . . . . ?
C7 C1 C2 C3 176.88(16) . . . . ?
C7 C1 C6 S1 5.34(19) . . . . ?
C7 C1 C6 C5 -175.24(15) . . . . ?
C7 C8 C9 C10 10.26(16) . . . . ?
C7 C8 C9 C14 -166.24(17) . . . . ?
C8 S1 C6 C1 -11.13(13) . . . . ?
C8 S1 C6 C5 169.49(15) . . . . ?
C8 N1 C19 O3 -12.4(3) . . . . ?
C8 N1 C19 O4 166.22(15) . . . . ?
C8 N1 C25 O1 -0.2(2) . . . . ?
C8 N1 C25 O2 178.9(2) . . . . ?
C8 C9 C10 O5 -2.4(2) . . . . ?
C8 C9 C10 C11 179.15(17) . . . . ?
C8 C9 C14 C13 179.61(17) . . . . ?
C8 C9 C14 C15 1.6(3) . . . . ?
C9 C10 C11 C12 0.9(3) . . . . ?
C9 C14 C15 C16 178.76(17) . . . . ?
C10 O5 C7 O1 128.28(14) . . . . ?
C10 O5 C7 C1 -107.42(15) . . . . ?
C10 O5 C7 C8 13.88(17) . . . . ?
C10 C9 C14 C13 3.5(2) . . . . ?
C10 C9 C14 C15 -174.51(16) . . . . ?
C10 C11 C12 C13 2.3(3) . . . . ?
C11 C12 C13 C14 -2.5(3) . . . . ?
C11 C12 C13 C18 176.24(19) . . . . ?
C12 C13 C14 C9 -0.5(2) . . . . ?
C12 C13 C14 C15 177.65(17) . . . . ?
C12 C13 C18 C17 -178.1(2) . . . . ?
C13 C14 C15 C16 0.8(3) . . . . ?
C14 C9 C10 O5 174.65(14) . . . . ?
C14 C9 C10 C11 -3.8(3) . . . . ?
C14 C13 C18 C17 0.6(3) . . . . ?
C14 C15 C16 C17 0.0(3) . . . . ?
C15 C16 C17 C18 -0.6(3) . . . . ?
C16 C17 C18 C13 0.2(3) . . . . ?
C18 C13 C14 C9 -179.23(16) . . . . ?
C18 C13 C14 C15 -1.1(3) . . . . ?
C19 O4 C21 C20 -175.42(17) . . . . ?
C19 O4 C21 C22 66.9(2) . . . . ?
C19 O4 C21 C23 -57.0(2) . . . . ?
C19 N1 C8 S1 58.82(19) . . . . ?
C19 N1 C8 C7 173.60(15) . . . . ?
C19 N1 C8 C9 -77.7(2) . . . . ?
C19 N1 C25 O1 -167.26(15) . . . . ?
C19 N1 C25 O2 11.9(3) . . . . ?
C21 O4 C19 O3 -11.2(3) . . . . ?
C21 O4 C19 N1 170.28(14) . . . . ?
C24 C3 C4 C5 -175.95(17) . . . . ?
C25 O1 C7 O5 -103.69(16) . . . . ?
C25 O1 C7 C1 132.05(15) . . . . ?
C25 O1 C7 C8 10.73(18) . . . . ?
C25 N1 C8 S1 -108.55(14) . . . . ?
C25 N1 C8 C7 6.23(18) . . . . ?
C25 N1 C8 C9 114.97(17) . . . . ?
C25 N1 C19 O3 153.39(18) . . . . ?
C25 N1 C19 O4 -28.0(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 1.367
_oxdiff_exptl_absorpt_empirical_full_min 0.734
