# 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_cg-88-3
_database_code_depnum_ccdc_archive 'CCDC 2403335'
loop_
_audit_author_name
_audit_author_address
'Nengzhong Wang'
;China Three Gorges University
China
;
_audit_update_record             
;
2024-11-17 deposited with the CCDC.	2025-01-22 downloaded from the CCDC.
;
_audit_creation_date             2024-06-27
_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         'C35 H34 N2 O7 S2'
_chemical_formula_sum            'C35 H34 N2 O7 S2'
_chemical_formula_weight         658.76
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.0048(2)
_cell_length_b                   9.90340(10)
_cell_length_c                   17.6266(3)
_cell_angle_alpha                83.5860(10)
_cell_angle_beta                 89.924(2)
_cell_angle_gamma                86.2460(10)
_cell_volume                     1558.69(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14681
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.1660
_cell_measurement_theta_min      2.5170
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.999
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.92a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21278
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.319
_diffrn_reflns_theta_min         2.523
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     33.00  72.00   0.50    0.15    --   99.00 -61.00 120.00   78
  2  ω     27.00  52.00   0.50    0.15    --   99.00 -45.00  30.00   50
  3  ω     29.00  56.00   0.50    0.15    --   99.00 -61.00 -60.00   54
  4  ω     28.00  53.00   0.50    0.15    --   99.00 -45.00 -60.00   50
  5  ω     27.00  52.00   0.50    0.15    --   99.00 -45.00 -90.00   50
  6  ω    -26.00  41.00   0.50    0.05    --   45.87 -37.00 -90.00  134
  7  ω    -24.00  24.00   0.50    0.05    --   45.87 -19.00 -30.00   96
  8  ω     27.00 100.00   0.50    0.15    --   99.00 -94.00 120.00  146
  9  ω     45.00  70.00   0.50    0.05    --   45.87-147.00 -14.00   50
 10  ω     86.00 124.00   0.50    0.15    --   99.00-147.00 -14.00   76
 11  ω     32.00  82.00   0.50    0.15    --   99.00-147.00 -14.00  100
 12  ω     80.00 112.00   0.50    0.15    --   99.00-125.00  90.00   64
 13  ω     30.00 112.00   0.50    0.15    --   99.00-125.00 120.00  164
 14  ω     40.00  75.00   0.50    0.15    --   99.00-125.00  90.00   70
 15  ω     64.00  90.00   0.50    0.15    --   99.00-123.00 149.00   52
 16  ω     19.00  89.00   0.50    0.05    --   45.87-123.00 149.00  140
 17  ω     29.00  62.00   0.50    0.15    --   99.00 -94.00   0.00   66
 18  ω     71.00  96.00   0.50    0.15    --   99.00 -94.00   0.00   50
 19  ω     28.00  98.00   0.50    0.15    --   99.00 -94.00 -30.00  140
 20  ω     84.00 112.00   0.50    0.15    --   99.00-125.00-150.00   56
 21  ω    -15.00  11.00   0.50    0.05    --  -45.87  19.00 -30.00   52
 22  ω    -66.00 -26.00   0.50    0.15    --  -99.00  61.00  90.00   80
 23  ω    -99.00 -74.00   0.50    0.15    --  -99.00  77.00   0.00   50
 24  ω    -70.00 -44.00   0.50    0.15    --  -99.00  61.00  30.00   52
 25  ω    -20.00  23.00   0.50    0.05    --  -45.87  19.00   0.00   86
 26  ω    -55.00 -26.00   0.50    0.15    --  -99.00  61.00 -90.00   58
 27  ω    -73.00 -30.00   0.50    0.15    --  -99.00  77.00-120.00   86
 28  ω    -99.00 -28.00   0.50    0.15    --  -99.00  77.00-150.00  142
 29  ω   -102.00 -49.00   0.50    0.15    --  -99.00 123.00-130.00  106
 30  ω   -112.00 -58.00   0.50    0.15    --  -99.00 125.00-180.00  108
 31  ω    -75.00 -50.00   0.50    0.05    --  -45.87 123.00-130.00   50
 32  ω   -101.00 -76.00   0.50    0.15    --  -99.00 147.00  34.00   50
 33  ω    -94.00 -65.00   0.50    0.05    --  -45.87 147.00  34.00   58
 34  ω     25.00 118.00   0.50    0.05    --   45.87  77.00-150.00  186
 35  ω     87.00 112.00   0.50    0.15    --   99.00  30.00-180.00   50
 36  ω    116.00 174.00   0.50    0.15    --   99.00  30.00-180.00  116
 37  ω     89.00 171.00   0.50    0.15    --   99.00  45.00  30.00  164
 38  ω     86.00 173.00   0.50    0.15    --   99.00  30.00 150.00  174
 39  ω     64.00  94.00   0.50    0.05    --   45.87 147.00  34.00   60
 40  ω    106.00 132.00   0.50    0.15    --   99.00 123.00-130.00   52
 41  ω     92.00 117.00   0.50    0.15    --   99.00 147.00  34.00   50
 42  ω   -115.00 -62.00   0.50    0.05    --  -45.87-147.00 -14.00  106
 43  ω   -137.00-112.00   0.50    0.15    --  -99.00-147.00 -14.00   50
 44  ω   -128.00 -81.00   0.50    0.15    --  -99.00-123.00 149.00   94
 45  ω   -163.00-116.00   0.50    0.15    --  -99.00 -45.00  60.00   94
 46  ω   -174.00-128.00   0.50    0.15    --  -99.00 -30.00 150.00   92
 47  ω   -127.00-101.00   0.50    0.15    --  -99.00 -30.00 150.00   52
;
_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      0.0312734000
_diffrn_orient_matrix_UB_12      -0.0117813000
_diffrn_orient_matrix_UB_13      0.0864737000
_diffrn_orient_matrix_UB_21      -0.1648856000
_diffrn_orient_matrix_UB_22      0.0406319000
_diffrn_orient_matrix_UB_23      0.0142925000
_diffrn_orient_matrix_UB_31      -0.0350843000
_diffrn_orient_matrix_UB_32      -0.1510656000
_diffrn_orient_matrix_UB_33      0.0073177000
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5553
_reflns_number_total             6050
_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 1.171.43.92a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.92a 64-bit (release 05-10-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.92a (Rigaku OD, 2023)'
_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         0.389
_refine_diff_density_min         -0.716
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         6050
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0442
_refine_ls_restrained_S_all      1.057
_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)+(0.0710P)²+1.0587P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1266
_refine_ls_wR_factor_ref         0.1288
_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 Ternary CH refined with riding coordinates:
 C9(H9), C13(H13)
2.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C11(H11A,H11B), C34(H34A,H34B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C15(H15), C16(H16), C17(H17), C18(H18),
 C19(H19), C21(H21), C22(H22), C24(H24), C25(H25), C27(H27), C29(H29), C30(H30),
  C32(H32)
2.d Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C33(H33A,H33B,H33C), C35(H35A,H35B,H35C)
;
_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 0.56864(5) 0.42644(5) 0.61528(3) 0.02142(14) Uani 1 1 d . . . . .
S2 S 0.79116(5) 0.10875(4) 0.95975(2) 0.01797(13) Uani 1 1 d . . . . .
O1 O 0.46609(15) 0.47777(12) 0.88571(7) 0.0181(3) Uani 1 1 d . . . . .
O2 O 0.41587(17) 0.45521(15) 0.59268(8) 0.0281(3) Uani 1 1 d . . . . .
O3 O 0.67056(18) 0.53169(15) 0.59901(8) 0.0301(3) Uani 1 1 d . . . . .
O4 O 0.73209(16) 0.02306(13) 1.02217(8) 0.0226(3) Uani 1 1 d . . . . .
O5 O 0.92740(15) 0.17177(13) 0.96846(8) 0.0233(3) Uani 1 1 d . . . . .
O6 O 0.16122(17) 0.34699(14) 0.73015(8) 0.0258(3) Uani 1 1 d . . . . .
O7 O 0.27582(18) 0.13934(14) 0.73319(9) 0.0295(3) Uani 1 1 d . . . . .
N1 N 0.57710(19) 0.36954(16) 0.70700(9) 0.0211(3) Uani 1 1 d . . . . .
N2 N 0.66150(18) 0.23322(15) 0.93864(9) 0.0172(3) Uani 1 1 d . . . . .
C1 C 0.4554(2) 0.57806(18) 0.76028(10) 0.0182(4) Uani 1 1 d . . . . .
C2 C 0.4163(2) 0.68766(19) 0.70450(11) 0.0228(4) Uani 1 1 d . . . . .
H2 H 0.433149 0.680291 0.651865 0.027 Uiso 1 1 calc R U . . .
C3 C 0.3524(2) 0.8065(2) 0.72854(12) 0.0255(4) Uani 1 1 d . . . . .
H3 H 0.325080 0.881810 0.691884 0.031 Uiso 1 1 calc R U . . .
C4 C 0.3276(2) 0.8173(2) 0.80634(12) 0.0244(4) Uani 1 1 d . . . . .
H4 H 0.284590 0.900453 0.821198 0.029 Uiso 1 1 calc R U . . .
C5 C 0.3640(2) 0.71019(19) 0.86213(11) 0.0206(4) Uani 1 1 d . . . . .
H5 H 0.346740 0.717657 0.914726 0.025 Uiso 1 1 calc R U . . .
C6 C 0.4270(2) 0.59119(18) 0.83704(11) 0.0181(4) Uani 1 1 d . . . . .
C7 C 0.5252(2) 0.44201(18) 0.75823(10) 0.0177(4) Uani 1 1 d . . . . .
C8 C 0.5323(2) 0.37652(18) 0.84045(10) 0.0176(4) Uani 1 1 d . . . . .
C9 C 0.4515(2) 0.24430(18) 0.85655(11) 0.0194(4) Uani 1 1 d . . . . .
H9 H 0.494302 0.177777 0.822370 0.023 Uiso 1 1 calc R U . . .
C10 C 0.5044(2) 0.19669(19) 0.93768(11) 0.0197(4) Uani 1 1 d . . . . .
H10A H 0.444507 0.243809 0.975151 0.024 Uiso 1 1 calc R U . . .
H10B H 0.497731 0.097188 0.949554 0.024 Uiso 1 1 calc R U . . .
C11 C 0.2828(2) 0.25754(19) 0.84520(11) 0.0209(4) Uani 1 1 d . . . . .
H11A H 0.236729 0.187514 0.880458 0.025 Uiso 1 1 calc R U . . .
H11B H 0.243393 0.348174 0.857497 0.025 Uiso 1 1 calc R U . . .
C12 C 0.2418(2) 0.24025(19) 0.76375(11) 0.0208(4) Uani 1 1 d . . . . .
C13 C 0.6908(2) 0.33094(17) 0.86977(10) 0.0170(4) Uani 1 1 d . . . . .
H13 H 0.740918 0.277712 0.830896 0.020 Uiso 1 1 calc R U . . .
C14 C 0.7888(2) 0.44341(18) 0.88406(10) 0.0176(4) Uani 1 1 d . . . . .
C15 C 0.9019(2) 0.47202(19) 0.83217(11) 0.0203(4) Uani 1 1 d . . . . .
H15 H 0.914516 0.421591 0.789566 0.024 Uiso 1 1 calc R U . . .
C16 C 0.9966(2) 0.5740(2) 0.84224(11) 0.0231(4) Uani 1 1 d . . . . .
H16 H 1.073753 0.593145 0.806604 0.028 Uiso 1 1 calc R U . . .
C17 C 0.9784(2) 0.64753(19) 0.90419(11) 0.0224(4) Uani 1 1 d . . . . .
H17 H 1.042954 0.717313 0.911109 0.027 Uiso 1 1 calc R U . . .
C18 C 0.8657(2) 0.61947(19) 0.95629(11) 0.0212(4) Uani 1 1 d . . . . .
H18 H 0.853371 0.670247 0.998768 0.025 Uiso 1 1 calc R U . . .
C19 C 0.7708(2) 0.51736(18) 0.94659(10) 0.0192(4) Uani 1 1 d . . . . .
H19 H 0.694013 0.498119 0.982430 0.023 Uiso 1 1 calc R U . . .
C20 C 0.8104(2) 0.01843(18) 0.87912(11) 0.0188(4) Uani 1 1 d . . . . .
C21 C 0.7083(2) -0.07518(19) 0.86428(11) 0.0217(4) Uani 1 1 d . . . . .
H21 H 0.627900 -0.093209 0.898074 0.026 Uiso 1 1 calc R U . . .
C22 C 0.7260(2) -0.1416(2) 0.79927(12) 0.0245(4) Uani 1 1 d . . . . .
H22 H 0.656470 -0.205387 0.788799 0.029 Uiso 1 1 calc R U . . .
C23 C 0.8427(2) -0.1172(2) 0.74918(11) 0.0249(4) Uani 1 1 d . . . . .
C24 C 0.9425(2) -0.0218(2) 0.76483(12) 0.0276(4) Uani 1 1 d . . . . .
H24 H 1.022172 -0.002791 0.730758 0.033 Uiso 1 1 calc R U . . .
C25 C 0.9268(2) 0.0456(2) 0.82936(12) 0.0252(4) Uani 1 1 d . . . . .
H25 H 0.995574 0.110243 0.839514 0.030 Uiso 1 1 calc R U . . .
C26 C 0.8662(3) -0.1946(2) 0.68088(13) 0.0337(5) Uani 1 1 d . . . . .
H26A H 0.956747 -0.255230 0.688416 0.051 Uiso 1 1 calc R U . . .
H26B H 0.876659 -0.130306 0.635029 0.051 Uiso 1 1 calc R U . . .
H26C H 0.780646 -0.248747 0.674741 0.051 Uiso 1 1 calc R U . . .
C27 C 0.5820(3) 0.1529(2) 0.60156(13) 0.0294(5) Uani 1 1 d . . . . .
H27 H 0.512548 0.144865 0.642149 0.035 Uiso 1 1 calc R U . . .
C28 C 0.6372(2) 0.2784(2) 0.57628(11) 0.0246(4) Uani 1 1 d . . . . .
C29 C 0.7384(3) 0.2911(2) 0.51726(12) 0.0309(5) Uani 1 1 d . . . . .
H29 H 0.775320 0.377079 0.500512 0.037 Uiso 1 1 calc R U . . .
C30 C 0.7853(3) 0.1765(3) 0.48292(13) 0.0367(5) Uani 1 1 d . . . . .
H30 H 0.854563 0.184952 0.442257 0.044 Uiso 1 1 calc R U . . .
C31 C 0.7335(3) 0.0500(2) 0.50643(13) 0.0352(5) Uani 1 1 d . . . . .
C32 C 0.6310(3) 0.0401(2) 0.56608(14) 0.0348(5) Uani 1 1 d . . . . .
H32 H 0.594073 -0.045907 0.582701 0.042 Uiso 1 1 calc R U . . .
C33 C 0.7859(3) -0.0738(3) 0.46887(15) 0.0465(7) Uani 1 1 d . . . . .
H33A H 0.748429 -0.155259 0.497285 0.070 Uiso 1 1 calc R U . . .
H33B H 0.894958 -0.082202 0.468637 0.070 Uiso 1 1 calc R U . . .
H33C H 0.748445 -0.064540 0.416243 0.070 Uiso 1 1 calc R U . . .
C34 C 0.1125(3) 0.3377(2) 0.65223(12) 0.0281(4) Uani 1 1 d . . . . .
H34A H 0.038177 0.268471 0.651592 0.034 Uiso 1 1 calc R U . . .
H34B H 0.198091 0.311755 0.620414 0.034 Uiso 1 1 calc R U . . .
C35 C 0.0446(3) 0.4760(3) 0.62223(13) 0.0357(5) Uani 1 1 d . . . . .
H35A H 0.014676 0.475637 0.568828 0.054 Uiso 1 1 calc R U . . .
H35B H 0.117827 0.544132 0.625603 0.054 Uiso 1 1 calc R U . . .
H35C H -0.042815 0.498415 0.652688 0.054 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 O2 1.4343(16) . ?
S1 O3 1.4383(16) . ?
S1 N1 1.6518(16) . ?
S1 C28 1.763(2) . ?
S2 O4 1.4362(14) . ?
S2 O5 1.4284(14) . ?
S2 N2 1.6527(15) . ?
S2 C20 1.7643(19) . ?
O1 C6 1.362(2) . ?
O1 C8 1.448(2) . ?
O6 C12 1.325(2) . ?
O6 C34 1.457(2) . ?
O7 C12 1.209(2) . ?
N1 C7 1.284(2) . ?
N2 C10 1.483(2) . ?
N2 C13 1.500(2) . ?
C1 C2 1.408(3) . ?
C1 C6 1.395(3) . ?
C1 C7 1.453(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.385(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.404(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.386(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.391(3) . ?
C7 C8 1.520(2) . ?
C8 C9 1.538(3) . ?
C8 C13 1.540(3) . ?
C9 H9 1.0000 . ?
C9 C10 1.522(2) . ?
C9 C11 1.528(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.514(3) . ?
C13 H13 1.0000 . ?
C13 C14 1.509(3) . ?
C14 C15 1.390(3) . ?
C14 C19 1.393(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.390(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.382(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.388(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.391(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.393(3) . ?
C20 C25 1.386(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.388(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.388(3) . ?
C23 C24 1.395(3) . ?
C23 C26 1.505(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.384(3) . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27 0.9500 . ?
C27 C28 1.395(3) . ?
C27 C32 1.388(3) . ?
C28 C29 1.383(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.387(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.385(4) . ?
C31 C32 1.398(4) . ?
C31 C33 1.507(3) . ?
C32 H32 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.502(3) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 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
O2 S1 O3 118.48(9) . . ?
O2 S1 N1 109.32(9) . . ?
O2 S1 C28 108.56(9) . . ?
O3 S1 N1 109.72(9) . . ?
O3 S1 C28 109.46(10) . . ?
N1 S1 C28 99.65(9) . . ?
O4 S2 N2 105.32(8) . . ?
O4 S2 C20 109.59(8) . . ?
O5 S2 O4 120.44(8) . . ?
O5 S2 N2 106.60(8) . . ?
O5 S2 C20 107.20(9) . . ?
N2 S2 C20 106.95(8) . . ?
C6 O1 C8 107.38(13) . . ?
C12 O6 C34 116.28(15) . . ?
C7 N1 S1 121.63(14) . . ?
C10 N2 S2 117.68(12) . . ?
C10 N2 C13 109.66(14) . . ?
C13 N2 S2 115.79(12) . . ?
C2 C1 C7 134.35(17) . . ?
C6 C1 C2 119.62(17) . . ?
C6 C1 C7 106.03(16) . . ?
C1 C2 H2 120.9 . . ?
C3 C2 C1 118.11(18) . . ?
C3 C2 H2 120.9 . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.89(18) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 119.0 . . ?
C5 C4 C3 121.93(18) . . ?
C5 C4 H4 119.0 . . ?
C4 C5 H5 121.8 . . ?
C4 C5 C6 116.49(17) . . ?
C6 C5 H5 121.8 . . ?
O1 C6 C1 114.55(16) . . ?
O1 C6 C5 122.51(16) . . ?
C5 C6 C1 122.95(17) . . ?
N1 C7 C1 136.83(17) . . ?
N1 C7 C8 116.99(16) . . ?
C1 C7 C8 106.18(15) . . ?
O1 C8 C7 105.83(14) . . ?
O1 C8 C9 109.29(15) . . ?
O1 C8 C13 109.95(14) . . ?
C7 C8 C9 115.48(15) . . ?
C7 C8 C13 114.29(15) . . ?
C9 C8 C13 101.95(14) . . ?
C8 C9 H9 108.1 . . ?
C10 C9 C8 100.67(14) . . ?
C10 C9 H9 108.1 . . ?
C10 C9 C11 115.25(16) . . ?
C11 C9 C8 116.09(15) . . ?
C11 C9 H9 108.1 . . ?
N2 C10 C9 104.21(14) . . ?
N2 C10 H10A 110.9 . . ?
N2 C10 H10B 110.9 . . ?
C9 C10 H10A 110.9 . . ?
C9 C10 H10B 110.9 . . ?
H10A C10 H10B 108.9 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 108.0 . . ?
C12 C11 C9 110.90(16) . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
O6 C12 C11 112.37(16) . . ?
O7 C12 O6 123.65(18) . . ?
O7 C12 C11 123.96(18) . . ?
N2 C13 C8 102.26(14) . . ?
N2 C13 H13 107.7 . . ?
N2 C13 C14 114.95(15) . . ?
C8 C13 H13 107.7 . . ?
C14 C13 C8 115.98(14) . . ?
C14 C13 H13 107.7 . . ?
C15 C14 C13 117.51(16) . . ?
C15 C14 C19 119.66(17) . . ?
C19 C14 C13 122.84(17) . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.39(17) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.89(18) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.05(18) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C19 120.31(18) . . ?
C19 C18 H18 119.8 . . ?
C14 C19 H19 120.1 . . ?
C18 C19 C14 119.70(18) . . ?
C18 C19 H19 120.1 . . ?
C21 C20 S2 120.84(15) . . ?
C25 C20 S2 118.62(15) . . ?
C25 C20 C21 120.51(18) . . ?
C20 C21 H21 120.6 . . ?
C22 C21 C20 118.84(19) . . ?
C22 C21 H21 120.6 . . ?
C21 C22 H22 119.2 . . ?
C21 C22 C23 121.61(19) . . ?
C23 C22 H22 119.2 . . ?
C22 C23 C24 118.43(18) . . ?
C22 C23 C26 121.5(2) . . ?
C24 C23 C26 120.0(2) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 C23 120.9(2) . . ?
C25 C24 H24 119.6 . . ?
C20 C25 H25 120.1 . . ?
C24 C25 C20 119.73(19) . . ?
C24 C25 H25 120.1 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 H27 120.8 . . ?
C32 C27 H27 120.8 . . ?
C32 C27 C28 118.5(2) . . ?
C27 C28 S1 120.02(16) . . ?
C29 C28 S1 118.65(17) . . ?
C29 C28 C27 121.20(19) . . ?
C28 C29 H29 120.5 . . ?
C28 C29 C30 119.0(2) . . ?
C30 C29 H29 120.5 . . ?
C29 C30 H30 119.2 . . ?
C31 C30 C29 121.6(2) . . ?
C31 C30 H30 119.2 . . ?
C30 C31 C32 118.2(2) . . ?
C30 C31 C33 121.1(2) . . ?
C32 C31 C33 120.7(2) . . ?
C27 C32 C31 121.5(2) . . ?
C27 C32 H32 119.3 . . ?
C31 C32 H32 119.3 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O6 C34 H34A 110.4 . . ?
O6 C34 H34B 110.4 . . ?
O6 C34 C35 106.72(17) . . ?
H34A C34 H34B 108.6 . . ?
C35 C34 H34A 110.4 . . ?
C35 C34 H34B 110.4 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 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 C1 -2.2(3) . . . . ?
S1 N1 C7 C8 177.09(13) . . . . ?
S1 C28 C29 C30 -175.76(17) . . . . ?
S2 N2 C10 C9 -120.44(14) . . . . ?
S2 N2 C13 C8 150.09(12) . . . . ?
S2 N2 C13 C14 -83.36(17) . . . . ?
S2 C20 C21 C22 178.58(15) . . . . ?
S2 C20 C25 C24 -178.63(16) . . . . ?
O1 C8 C9 C10 -70.38(17) . . . . ?
O1 C8 C9 C11 54.8(2) . . . . ?
O1 C8 C13 N2 78.98(16) . . . . ?
O1 C8 C13 C14 -46.9(2) . . . . ?
O2 S1 N1 C7 -60.46(18) . . . . ?
O2 S1 C28 C27 -67.01(19) . . . . ?
O2 S1 C28 C29 108.84(18) . . . . ?
O3 S1 N1 C7 71.02(18) . . . . ?
O3 S1 C28 C27 162.29(17) . . . . ?
O3 S1 C28 C29 -21.9(2) . . . . ?
O4 S2 N2 C10 -42.17(15) . . . . ?
O4 S2 N2 C13 -174.66(12) . . . . ?
O4 S2 C20 C21 35.05(18) . . . . ?
O4 S2 C20 C25 -146.97(15) . . . . ?
O5 S2 N2 C10 -171.20(13) . . . . ?
O5 S2 N2 C13 56.30(14) . . . . ?
O5 S2 C20 C21 167.34(15) . . . . ?
O5 S2 C20 C25 -14.67(18) . . . . ?
N1 S1 C28 C27 47.26(19) . . . . ?
N1 S1 C28 C29 -136.89(17) . . . . ?
N1 C7 C8 O1 -179.38(16) . . . . ?
N1 C7 C8 C9 -58.3(2) . . . . ?
N1 C7 C8 C13 59.5(2) . . . . ?
N2 S2 C20 C21 -78.63(17) . . . . ?
N2 S2 C20 C25 99.35(16) . . . . ?
N2 C13 C14 C15 134.60(17) . . . . ?
N2 C13 C14 C19 -44.9(2) . . . . ?
C1 C2 C3 C4 0.0(3) . . . . ?
C1 C7 C8 O1 0.13(19) . . . . ?
C1 C7 C8 C9 121.16(17) . . . . ?
C1 C7 C8 C13 -121.01(16) . . . . ?
C2 C1 C6 O1 178.46(17) . . . . ?
C2 C1 C6 C5 -1.5(3) . . . . ?
C2 C1 C7 N1 -0.1(4) . . . . ?
C2 C1 C7 C8 -179.4(2) . . . . ?
C2 C3 C4 C5 -0.7(3) . . . . ?
C3 C4 C5 C6 0.2(3) . . . . ?
C4 C5 C6 O1 -179.10(17) . . . . ?
C4 C5 C6 C1 0.9(3) . . . . ?
C6 O1 C8 C7 -1.19(18) . . . . ?
C6 O1 C8 C9 -126.15(15) . . . . ?
C6 O1 C8 C13 122.72(15) . . . . ?
C6 C1 C2 C3 1.0(3) . . . . ?
C6 C1 C7 N1 -179.7(2) . . . . ?
C6 C1 C7 C8 1.0(2) . . . . ?
C7 C1 C2 C3 -178.5(2) . . . . ?
C7 C1 C6 O1 -1.9(2) . . . . ?
C7 C1 C6 C5 178.13(18) . . . . ?
C7 C8 C9 C10 170.47(15) . . . . ?
C7 C8 C9 C11 -64.4(2) . . . . ?
C7 C8 C13 N2 -162.19(14) . . . . ?
C7 C8 C13 C14 71.9(2) . . . . ?
C8 O1 C6 C1 2.0(2) . . . . ?
C8 O1 C6 C5 -178.03(17) . . . . ?
C8 C9 C10 N2 -37.23(17) . . . . ?
C8 C9 C11 C12 88.99(19) . . . . ?
C8 C13 C14 C15 -106.24(19) . . . . ?
C8 C13 C14 C19 74.2(2) . . . . ?
C9 C8 C13 N2 -36.88(16) . . . . ?
C9 C8 C13 C14 -162.77(15) . . . . ?
C9 C11 C12 O6 -122.62(18) . . . . ?
C9 C11 C12 O7 58.9(2) . . . . ?
C10 N2 C13 C8 13.99(17) . . . . ?
C10 N2 C13 C14 140.55(16) . . . . ?
C10 C9 C11 C12 -153.70(16) . . . . ?
C11 C9 C10 N2 -162.94(15) . . . . ?
C12 O6 C34 C35 -171.54(18) . . . . ?
C13 N2 C10 C9 14.73(18) . . . . ?
C13 C8 C9 C10 45.95(17) . . . . ?
C13 C8 C9 C11 171.09(15) . . . . ?
C13 C14 C15 C16 -179.69(17) . . . . ?
C13 C14 C19 C18 179.79(17) . . . . ?
C14 C15 C16 C17 0.0(3) . . . . ?
C15 C14 C19 C18 0.3(3) . . . . ?
C15 C16 C17 C18 0.1(3) . . . . ?
C16 C17 C18 C19 0.1(3) . . . . ?
C17 C18 C19 C14 -0.2(3) . . . . ?
C19 C14 C15 C16 -0.2(3) . . . . ?
C20 S2 N2 C10 74.37(14) . . . . ?
C20 S2 N2 C13 -58.12(14) . . . . ?
C20 C21 C22 C23 0.2(3) . . . . ?
C21 C20 C25 C24 -0.6(3) . . . . ?
C21 C22 C23 C24 -0.9(3) . . . . ?
C21 C22 C23 C26 176.81(19) . . . . ?
C22 C23 C24 C25 0.9(3) . . . . ?
C23 C24 C25 C20 -0.2(3) . . . . ?
C25 C20 C21 C22 0.6(3) . . . . ?
C26 C23 C24 C25 -176.8(2) . . . . ?
C27 C28 C29 C30 0.0(3) . . . . ?
C28 S1 N1 C7 -174.15(17) . . . . ?
C28 C27 C32 C31 0.2(3) . . . . ?
C28 C29 C30 C31 -0.2(3) . . . . ?
C29 C30 C31 C32 0.3(3) . . . . ?
C29 C30 C31 C33 -179.7(2) . . . . ?
C30 C31 C32 C27 -0.3(3) . . . . ?
C32 C27 C28 S1 175.71(17) . . . . ?
C32 C27 C28 C29 0.0(3) . . . . ?
C33 C31 C32 C27 179.7(2) . . . . ?
C34 O6 C12 O7 0.3(3) . . . . ?
C34 O6 C12 C11 -178.13(16) . . . . ?

_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 1.535
_oxdiff_exptl_absorpt_empirical_full_min 0.682
####################################################################### 
# 
# 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_cg-88-1
_database_code_depnum_ccdc_archive 'CCDC 2403336'
loop_
_audit_author_name
_audit_author_address
'Nengzhong Wang'
;China Three Gorges University
China
;
_audit_update_record             
;
2024-11-17 deposited with the CCDC.	2025-01-22 downloaded from the CCDC.
;
_audit_creation_date             2024-07-08
_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         'C36 H36 N2 O6 S2'
_chemical_formula_sum            'C36 H36 N2 O6 S2'
_chemical_formula_weight         656.79
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.6043(2)
_cell_length_b                   25.8400(5)
_cell_length_c                   13.0738(3)
_cell_angle_alpha                90
_cell_angle_beta                 112.814(2)
_cell_angle_gamma                90
_cell_volume                     3302.16(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20245
_cell_measurement_temperature    99.98(10)
_cell_measurement_theta_max      73.1720
_cell_measurement_theta_min      3.4200
_shelx_estimated_absorpt_T_max   0.836
_shelx_estimated_absorpt_T_min   0.755
_exptl_absorpt_coefficient_mu    1.862
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50414
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.92a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            28668
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.017
_diffrn_reflns_theta_min         3.421
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.98(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     62.00  87.00   0.50    0.10    --   99.00-162.00  35.00   50
  2  ω     35.00  86.00   0.50    0.10    --   99.00-125.00 -30.00  102
  3  ω     30.00  58.00   0.50    0.10    --   99.00-125.00 -90.00   56
  4  ω     55.00  81.00   0.50    0.10    --   99.00-116.00-174.00   52
  5  ω     28.00  87.00   0.50    0.10    --   99.00 -94.00-180.00  118
  6  ω     33.00  83.00   0.50    0.10    --   99.00 -94.00-150.00  100
  7  ω     68.00 112.00   0.50    0.10    --   99.00-125.00 -90.00   88
  8  ω     37.00  81.00   0.50    0.10    --   45.75-116.00-174.00   88
  9  ω     26.00  73.00   0.50    0.10    --   99.00 -61.00-120.00   94
 10  ω     27.00  52.00   0.50    0.10    --   99.00 -45.00 -30.00   50
 11  ω     27.00  69.00   0.50    0.10    --   99.00 -61.00 -30.00   84
 12  ω    -30.00  18.00   0.50    0.10    --   45.75 -19.00-120.00   96
 13  ω     27.00  52.00   0.50    0.10    --   99.00 -45.00  60.00   50
 14  ω     27.00  52.00   0.50    0.10    --   99.00 -45.00 150.00   50
 15  ω     93.00 118.00   0.50    0.10    --   99.00 116.00 -86.00   50
 16  ω     83.00 109.00   0.50    0.10    --   99.00 162.00  63.00   52
 17  ω     55.00  94.00   0.50    0.10    --   45.75 162.00  63.00   78
 18  ω    -24.00  28.00   0.50    0.10    --  -45.75  19.00  90.00  104
 19  ω    -16.00  30.00   0.50    0.10    --  -45.75  19.00 -60.00   92
 20  ω    -24.00  29.00   0.50    0.10    --  -45.75  19.00-180.00  106
 21  ω    -91.00 -64.00   0.50    0.10    --  -99.00 116.00 -86.00   54
 22  ω    -71.00 -34.00   0.50    0.10    --  -99.00 162.00  63.00   74
 23  ω   -135.00 -74.00   0.50    0.10    --  -99.00 162.00  63.00  122
 24  ω    -75.00 -50.00   0.50    0.10    --  -45.75 162.00  63.00   50
 25  ω    -71.00 -46.00   0.50    0.10    --  -45.75 116.00 -86.00   50
 26  ω   -126.00 -85.00   0.50    0.10    --  -99.00 145.00-159.78   82
 27  ω    -70.00 -45.00   0.50    0.10    --  -99.00  61.00-150.00   50
 28  ω    -62.00 -26.00   0.50    0.10    --  -99.00  61.00-120.00   72
 29  ω    -51.00 -26.00   0.50    0.10    --  -99.00  77.00  60.00   50
 30  ω    -96.00 -64.00   0.50    0.10    --  -99.00  77.00  60.00   64
 31  ω   -159.00 -81.00   0.50    0.10    --  -99.00 -15.00  60.00  156
 32  ω   -173.00-117.00   0.50    0.10    --  -99.00 -30.00   0.00  112
 33  ω   -114.00 -83.00   0.50    0.10    --  -99.00 -30.00   0.00   62
 34  ω   -148.00-123.00   0.50    0.10    --  -99.00-116.00-174.00   50
 35  ω    -75.00 -50.00   0.50    0.10    --  -45.75-162.00  35.00   50
;
_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      -0.1161557000
_diffrn_orient_matrix_UB_12      -0.0384805000
_diffrn_orient_matrix_UB_13      -0.0128206000
_diffrn_orient_matrix_UB_21      0.0881493000
_diffrn_orient_matrix_UB_22      -0.0446457000
_diffrn_orient_matrix_UB_23      -0.0141906000
_diffrn_orient_matrix_UB_31      0.0598818000
_diffrn_orient_matrix_UB_32      -0.0088937000
_diffrn_orient_matrix_UB_33      0.1263855000
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6004
_reflns_number_total             6470
_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 1.171.43.92a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.92a 64-bit (release 05-10-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.92a (Rigaku OD, 2023)'
_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         0.565
_refine_diff_density_min         -0.808
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         6470
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0460
_refine_ls_restrained_S_all      1.073
_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)+(0.0691P)²+2.0229P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1216
_refine_ls_wR_factor_ref         0.1235
_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 Ternary CH refined with riding coordinates:
 C10(H10), C23(H23)
2.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C11(H11A,H11B), C12(H12A,H12B), C14(H14A,H14B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C17(H17), C18(H18), C20(H20), C21(H21),
 C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C31(H31), C32(H32), C34(H34),
  C35(H35)
2.d Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C22(H22A,H22B,H22C), C36(H36A,H36B,H36C)
;
_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 0.28557(4) 0.54279(2) 0.38504(3) 0.01517(12) Uani 1 1 d . . . . .
S2 S 0.61235(4) 0.76521(2) 0.53392(3) 0.01493(12) Uani 1 1 d . . . . .
O1 O 0.14078(13) 0.55220(5) 0.33620(10) 0.0220(3) Uani 1 1 d . . . . .
O2 O 0.33396(14) 0.49434(5) 0.43980(10) 0.0225(3) Uani 1 1 d . . . . .
O3 O 0.75654(14) 0.57465(6) 0.93236(11) 0.0293(3) Uani 1 1 d . . . . .
O4 O 0.83505(14) 0.62049(7) 0.82346(13) 0.0353(4) Uani 1 1 d . . . . .
O5 O 0.72218(13) 0.79199(5) 0.61806(10) 0.0208(3) Uani 1 1 d . . . . .
O6 O 0.50883(13) 0.79399(5) 0.44800(10) 0.0199(3) Uani 1 1 d . . . . .
N1 N 0.36250(14) 0.59159(6) 0.46647(11) 0.0156(3) Uani 1 1 d . . . . .
N2 N 0.53266(14) 0.73151(6) 0.59744(11) 0.0146(3) Uani 1 1 d . . . . .
C1 C 0.24101(17) 0.62818(7) 0.67787(13) 0.0158(3) Uani 1 1 d . . . . .
C2 C 0.15877(19) 0.62194(8) 0.73832(15) 0.0215(4) Uani 1 1 d . . . . .
H2 H 0.157509 0.647453 0.790232 0.026 Uiso 1 1 calc R U . . .
C3 C 0.0791(2) 0.57788(8) 0.72124(16) 0.0253(4) Uani 1 1 d . . . . .
H3 H 0.020725 0.573660 0.760378 0.030 Uiso 1 1 calc R U . . .
C4 C 0.08313(19) 0.53952(8) 0.64734(16) 0.0233(4) Uani 1 1 d . . . . .
H4 H 0.029338 0.509168 0.638359 0.028 Uiso 1 1 calc R U . . .
C5 C 0.16471(18) 0.54518(7) 0.58688(14) 0.0194(4) Uani 1 1 d . . . . .
H5 H 0.167943 0.518962 0.537019 0.023 Uiso 1 1 calc R U . . .
C6 C 0.24232(17) 0.59058(7) 0.60116(13) 0.0152(3) Uani 1 1 d . . . . .
C7 C 0.33346(16) 0.60817(6) 0.54800(13) 0.0129(3) Uani 1 1 d . . . . .
C8 C 0.40740(17) 0.65707(7) 0.60788(13) 0.0138(3) Uani 1 1 d . . . . .
C9 C 0.33074(17) 0.67350(7) 0.68136(13) 0.0161(3) Uani 1 1 d . . . . .
H9A H 0.395642 0.680479 0.758242 0.019 Uiso 1 1 calc R U . . .
H9B H 0.275296 0.704940 0.651451 0.019 Uiso 1 1 calc R U . . .
C10 C 0.56176(16) 0.64591(7) 0.67361(13) 0.0135(3) Uani 1 1 d . . . . .
H10 H 0.597906 0.626994 0.623968 0.016 Uiso 1 1 calc R U . . .
C11 C 0.62338(17) 0.70006(7) 0.69438(13) 0.0162(3) Uani 1 1 d . . . . .
H11A H 0.623825 0.714316 0.764805 0.019 Uiso 1 1 calc R U . . .
H11B H 0.718353 0.699557 0.697958 0.019 Uiso 1 1 calc R U . . .
C12 C 0.59181(18) 0.61384(7) 0.77854(14) 0.0178(4) Uani 1 1 d . . . . .
H12A H 0.553310 0.631902 0.826687 0.021 Uiso 1 1 calc R U . . .
H12B H 0.544564 0.580091 0.757484 0.021 Uiso 1 1 calc R U . . .
C13 C 0.74143(18) 0.60422(7) 0.84386(15) 0.0194(4) Uani 1 1 d . . . . .
C14 C 0.8948(2) 0.56673(11) 1.0117(2) 0.0439(6) Uani 1 1 d . . . . .
H14A H 0.931037 0.598965 1.053725 0.053 Uiso 1 1 calc R U . . .
H14B H 0.954955 0.556602 0.973024 0.053 Uiso 1 1 calc R U . . .
C15 C 0.8901(2) 0.52467(9) 1.08833(17) 0.0333(5) Uani 1 1 d . . . . .
H15A H 0.851993 0.493249 1.045504 0.050 Uiso 1 1 calc R U . . .
H15B H 0.832240 0.535536 1.127497 0.050 Uiso 1 1 calc R U . . .
H15C H 0.982799 0.517617 1.142317 0.050 Uiso 1 1 calc R U . . .
C16 C 0.34854(18) 0.55109(7) 0.27945(14) 0.0159(3) Uani 1 1 d . . . . .
C17 C 0.27315(19) 0.58017(8) 0.18636(15) 0.0216(4) Uani 1 1 d . . . . .
H17 H 0.189408 0.595806 0.180170 0.026 Uiso 1 1 calc R U . . .
C18 C 0.3217(2) 0.58611(8) 0.10251(15) 0.0235(4) Uani 1 1 d . . . . .
H18 H 0.270655 0.606231 0.039099 0.028 Uiso 1 1 calc R U . . .
C19 C 0.4435(2) 0.56320(7) 0.10942(15) 0.0215(4) Uani 1 1 d . . . . .
C20 C 0.47072(19) 0.52793(7) 0.28919(15) 0.0194(4) Uani 1 1 d . . . . .
H20 H 0.522335 0.508353 0.353322 0.023 Uiso 1 1 calc R U . . .
C21 C 0.5163(2) 0.53387(8) 0.20346(16) 0.0224(4) Uani 1 1 d . . . . .
H21 H 0.599060 0.517567 0.209064 0.027 Uiso 1 1 calc R U . . .
C22 C 0.4949(3) 0.57133(9) 0.01811(18) 0.0327(5) Uani 1 1 d . . . . .
H22A H 0.419356 0.566620 -0.054045 0.049 Uiso 1 1 calc R U . . .
H22B H 0.567259 0.546180 0.025988 0.049 Uiso 1 1 calc R U . . .
H22C H 0.531524 0.606475 0.023012 0.049 Uiso 1 1 calc R U . . .
C23 C 0.41520(17) 0.69903(7) 0.52570(13) 0.0143(3) Uani 1 1 d . . . . .
H23 H 0.441225 0.681867 0.468155 0.017 Uiso 1 1 calc R U . . .
C24 C 0.28239(18) 0.72797(7) 0.46751(15) 0.0195(4) Uani 1 1 d . . . . .
C25 C 0.2480(2) 0.77229(8) 0.51101(16) 0.0242(4) Uani 1 1 d . . . . .
H25 H 0.313258 0.788029 0.575458 0.029 Uiso 1 1 calc R U . . .
C26 C 0.1182(2) 0.79361(9) 0.4604(2) 0.0324(5) Uani 1 1 d . . . . .
H26 H 0.094672 0.823681 0.490963 0.039 Uiso 1 1 calc R U . . .
C27 C 0.0228(2) 0.77118(9) 0.3654(2) 0.0414(6) Uani 1 1 d . . . . .
H27 H -0.066145 0.785705 0.331404 0.050 Uiso 1 1 calc R U . . .
C28 C 0.0572(2) 0.72797(9) 0.3208(2) 0.0417(6) Uani 1 1 d . . . . .
H28 H -0.007892 0.712763 0.255506 0.050 Uiso 1 1 calc R U . . .
C29 C 0.1870(2) 0.70637(8) 0.37094(17) 0.0303(5) Uani 1 1 d . . . . .
H29 H 0.210612 0.676749 0.339126 0.036 Uiso 1 1 calc R U . . .
C30 C 0.68255(18) 0.72021(7) 0.46997(14) 0.0171(3) Uani 1 1 d . . . . .
C31 C 0.60033(18) 0.69982(7) 0.36682(14) 0.0177(4) Uani 1 1 d . . . . .
H31 H 0.508250 0.710983 0.330532 0.021 Uiso 1 1 calc R U . . .
C32 C 0.6540(2) 0.66323(7) 0.31784(15) 0.0220(4) Uani 1 1 d . . . . .
H32 H 0.598004 0.649185 0.247727 0.026 Uiso 1 1 calc R U . . .
C33 C 0.7894(2) 0.64660(8) 0.36993(17) 0.0260(4) Uani 1 1 d . . . . .
C34 C 0.81720(19) 0.70368(8) 0.52399(15) 0.0240(4) Uani 1 1 d . . . . .
H34 H 0.872585 0.717218 0.594793 0.029 Uiso 1 1 calc R U . . .
C35 C 0.8693(2) 0.66729(9) 0.47327(17) 0.0295(4) Uani 1 1 d . . . . .
H35 H 0.961470 0.656184 0.509611 0.035 Uiso 1 1 calc R U . . .
C36 C 0.8474(3) 0.60793(10) 0.3142(2) 0.0404(5) Uani 1 1 d . . . . .
H36A H 0.814242 0.573251 0.321275 0.061 Uiso 1 1 calc R U . . .
H36B H 0.947523 0.608548 0.349531 0.061 Uiso 1 1 calc R U . . .
H36C H 0.818319 0.616754 0.235487 0.061 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 1.4367(13) . ?
S1 O2 1.4345(14) . ?
S1 N1 1.6479(15) . ?
S1 C16 1.7643(17) . ?
S2 O5 1.4325(12) . ?
S2 O6 1.4366(13) . ?
S2 N2 1.6450(15) . ?
S2 C30 1.7573(18) . ?
O3 C13 1.343(2) . ?
O3 C14 1.445(2) . ?
O4 C13 1.200(2) . ?
N1 C7 1.292(2) . ?
N2 C11 1.499(2) . ?
N2 C23 1.493(2) . ?
C1 C2 1.395(2) . ?
C1 C6 1.400(2) . ?
C1 C9 1.498(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.383(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.396(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.387(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.403(2) . ?
C6 C7 1.464(2) . ?
C7 C8 1.532(2) . ?
C8 C9 1.539(2) . ?
C8 C10 1.552(2) . ?
C8 C23 1.551(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10 1.0000 . ?
C10 C11 1.523(2) . ?
C10 C12 1.527(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.503(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.492(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.389(3) . ?
C16 C20 1.388(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.388(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.392(3) . ?
C19 C21 1.395(3) . ?
C19 C22 1.507(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.391(3) . ?
C21 H21 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23 1.0000 . ?
C23 C24 1.513(2) . ?
C24 C25 1.389(3) . ?
C24 C29 1.392(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.389(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.389(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.373(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.392(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.394(2) . ?
C30 C34 1.392(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.382(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.397(3) . ?
C33 C35 1.393(3) . ?
C33 C36 1.502(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.384(3) . ?
C35 H35 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 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 109.49(8) . . ?
O1 S1 C16 107.17(8) . . ?
O2 S1 O1 118.91(8) . . ?
O2 S1 N1 110.71(8) . . ?
O2 S1 C16 109.02(8) . . ?
N1 S1 C16 99.77(8) . . ?
O5 S2 O6 119.84(8) . . ?
O5 S2 N2 106.97(7) . . ?
O5 S2 C30 108.47(8) . . ?
O6 S2 N2 106.40(7) . . ?
O6 S2 C30 107.87(8) . . ?
N2 S2 C30 106.57(8) . . ?
C13 O3 C14 116.59(16) . . ?
C7 N1 S1 124.76(12) . . ?
C11 N2 S2 115.28(11) . . ?
C23 N2 S2 116.56(11) . . ?
C23 N2 C11 109.38(13) . . ?
C2 C1 C6 120.50(17) . . ?
C2 C1 C9 127.03(16) . . ?
C6 C1 C9 112.43(15) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 C1 118.73(17) . . ?
C3 C2 H2 120.6 . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 121.02(17) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.83(18) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 H5 120.8 . . ?
C4 C5 C6 118.38(17) . . ?
C6 C5 H5 120.8 . . ?
C1 C6 C5 120.48(16) . . ?
C1 C6 C7 108.43(15) . . ?
C5 C6 C7 131.09(16) . . ?
N1 C7 C6 134.49(16) . . ?
N1 C7 C8 117.16(14) . . ?
C6 C7 C8 108.34(14) . . ?
C7 C8 C9 104.89(13) . . ?
C7 C8 C10 110.52(13) . . ?
C7 C8 C23 112.13(13) . . ?
C9 C8 C10 113.85(13) . . ?
C9 C8 C23 114.97(14) . . ?
C23 C8 C10 100.68(13) . . ?
C1 C9 C8 104.36(14) . . ?
C1 C9 H9A 110.9 . . ?
C1 C9 H9B 110.9 . . ?
C8 C9 H9A 110.9 . . ?
C8 C9 H9B 110.9 . . ?
H9A C9 H9B 108.9 . . ?
C8 C10 H10 108.6 . . ?
C11 C10 C8 102.44(13) . . ?
C11 C10 H10 108.6 . . ?
C11 C10 C12 114.37(14) . . ?
C12 C10 C8 113.96(14) . . ?
C12 C10 H10 108.6 . . ?
N2 C11 C10 104.89(12) . . ?
N2 C11 H11A 110.8 . . ?
N2 C11 H11B 110.8 . . ?
C10 C11 H11A 110.8 . . ?
C10 C11 H11B 110.8 . . ?
H11A C11 H11B 108.8 . . ?
C10 C12 H12A 108.8 . . ?
C10 C12 H12B 108.8 . . ?
H12A C12 H12B 107.6 . . ?
C13 C12 C10 114.01(14) . . ?
C13 C12 H12A 108.8 . . ?
C13 C12 H12B 108.8 . . ?
O3 C13 C12 109.30(15) . . ?
O4 C13 O3 123.94(17) . . ?
O4 C13 C12 126.75(16) . . ?
O3 C14 H14A 110.3 . . ?
O3 C14 H14B 110.3 . . ?
O3 C14 C15 107.21(18) . . ?
H14A C14 H14B 108.5 . . ?
C15 C14 H14A 110.3 . . ?
C15 C14 H14B 110.3 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 S1 119.17(14) . . ?
C20 C16 S1 119.93(14) . . ?
C20 C16 C17 120.90(16) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 C16 119.20(17) . . ?
C18 C17 H17 120.4 . . ?
C17 C18 H18 119.3 . . ?
C17 C18 C19 121.37(17) . . ?
C19 C18 H18 119.3 . . ?
C18 C19 C21 118.12(17) . . ?
C18 C19 C22 120.07(18) . . ?
C21 C19 C22 121.80(18) . . ?
C16 C20 H20 120.6 . . ?
C16 C20 C21 118.85(17) . . ?
C21 C20 H20 120.6 . . ?
C19 C21 H21 119.2 . . ?
C20 C21 C19 121.56(17) . . ?
C20 C21 H21 119.2 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N2 C23 C8 102.32(12) . . ?
N2 C23 H23 108.4 . . ?
N2 C23 C24 115.16(14) . . ?
C8 C23 H23 108.4 . . ?
C24 C23 C8 113.86(14) . . ?
C24 C23 H23 108.4 . . ?
C25 C24 C23 122.86(16) . . ?
C25 C24 C29 119.20(18) . . ?
C29 C24 C23 117.72(17) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 120.10(19) . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 119.9 . . ?
C25 C26 C27 120.3(2) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 120.1 . . ?
C28 C27 C26 119.9(2) . . ?
C28 C27 H27 120.1 . . ?
C27 C28 H28 119.9 . . ?
C27 C28 C29 120.2(2) . . ?
C29 C28 H28 119.9 . . ?
C24 C29 H29 119.8 . . ?
C28 C29 C24 120.3(2) . . ?
C28 C29 H29 119.8 . . ?
C31 C30 S2 119.26(13) . . ?
C34 C30 S2 120.13(14) . . ?
C34 C30 C31 120.56(17) . . ?
C30 C31 H31 120.3 . . ?
C32 C31 C30 119.41(17) . . ?
C32 C31 H31 120.3 . . ?
C31 C32 H32 119.5 . . ?
C31 C32 C33 120.97(17) . . ?
C33 C32 H32 119.5 . . ?
C32 C33 C36 120.34(19) . . ?
C35 C33 C32 118.60(18) . . ?
C35 C33 C36 121.06(19) . . ?
C30 C34 H34 120.4 . . ?
C35 C34 C30 119.16(18) . . ?
C35 C34 H34 120.4 . . ?
C33 C35 H35 119.4 . . ?
C34 C35 C33 121.30(18) . . ?
C34 C35 H35 119.4 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 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 C6 5.8(3) . . . . ?
S1 N1 C7 C8 -174.70(12) . . . . ?
S1 C16 C17 C18 -179.09(14) . . . . ?
S1 C16 C20 C21 178.25(14) . . . . ?
S2 N2 C11 C10 -129.45(12) . . . . ?
S2 N2 C23 C8 156.29(11) . . . . ?
S2 N2 C23 C24 -79.66(16) . . . . ?
S2 C30 C31 C32 -178.03(14) . . . . ?
S2 C30 C34 C35 178.45(15) . . . . ?
O1 S1 N1 C7 55.81(16) . . . . ?
O1 S1 C16 C17 21.25(17) . . . . ?
O1 S1 C16 C20 -157.61(14) . . . . ?
O2 S1 N1 C7 -77.20(16) . . . . ?
O2 S1 C16 C17 151.18(14) . . . . ?
O2 S1 C16 C20 -27.69(17) . . . . ?
O5 S2 N2 C11 -48.23(14) . . . . ?
O5 S2 N2 C23 -178.50(12) . . . . ?
O5 S2 C30 C31 -162.15(14) . . . . ?
O5 S2 C30 C34 20.37(18) . . . . ?
O6 S2 N2 C11 -177.44(11) . . . . ?
O6 S2 N2 C23 52.29(14) . . . . ?
O6 S2 C30 C31 -30.93(16) . . . . ?
O6 S2 C30 C34 151.59(15) . . . . ?
N1 S1 C16 C17 -92.79(15) . . . . ?
N1 S1 C16 C20 88.35(15) . . . . ?
N1 C7 C8 C9 168.17(14) . . . . ?
N1 C7 C8 C10 -68.72(18) . . . . ?
N1 C7 C8 C23 42.7(2) . . . . ?
N2 S2 C30 C31 82.99(15) . . . . ?
N2 S2 C30 C34 -94.49(16) . . . . ?
N2 C23 C24 C25 -29.2(2) . . . . ?
N2 C23 C24 C29 156.18(16) . . . . ?
C1 C2 C3 C4 1.8(3) . . . . ?
C1 C6 C7 N1 -172.67(18) . . . . ?
C1 C6 C7 C8 7.76(18) . . . . ?
C2 C1 C6 C5 -2.3(3) . . . . ?
C2 C1 C6 C7 178.09(15) . . . . ?
C2 C1 C9 C8 174.45(16) . . . . ?
C2 C3 C4 C5 -1.6(3) . . . . ?
C3 C4 C5 C6 -0.5(3) . . . . ?
C4 C5 C6 C1 2.4(3) . . . . ?
C4 C5 C6 C7 -178.09(17) . . . . ?
C5 C6 C7 N1 7.8(3) . . . . ?
C5 C6 C7 C8 -171.77(17) . . . . ?
C6 C1 C2 C3 0.2(3) . . . . ?
C6 C1 C9 C8 -7.71(18) . . . . ?
C6 C7 C8 C9 -12.18(17) . . . . ?
C6 C7 C8 C10 110.93(14) . . . . ?
C6 C7 C8 C23 -137.61(14) . . . . ?
C7 C8 C9 C1 11.69(16) . . . . ?
C7 C8 C10 C11 162.45(13) . . . . ?
C7 C8 C10 C12 -73.46(17) . . . . ?
C7 C8 C23 N2 -158.31(13) . . . . ?
C7 C8 C23 C24 76.77(18) . . . . ?
C8 C10 C11 N2 -29.99(16) . . . . ?
C8 C10 C12 C13 -178.44(15) . . . . ?
C8 C23 C24 C25 88.5(2) . . . . ?
C8 C23 C24 C29 -86.1(2) . . . . ?
C9 C1 C2 C3 177.89(17) . . . . ?
C9 C1 C6 C5 179.68(15) . . . . ?
C9 C1 C6 C7 0.09(19) . . . . ?
C9 C8 C10 C11 -79.81(16) . . . . ?
C9 C8 C10 C12 44.3(2) . . . . ?
C9 C8 C23 N2 81.99(16) . . . . ?
C9 C8 C23 C24 -42.93(19) . . . . ?
C10 C8 C9 C1 -109.26(15) . . . . ?
C10 C8 C23 N2 -40.81(15) . . . . ?
C10 C8 C23 C24 -165.73(14) . . . . ?
C10 C12 C13 O3 -178.32(15) . . . . ?
C10 C12 C13 O4 2.8(3) . . . . ?
C11 N2 C23 C8 23.29(17) . . . . ?
C11 N2 C23 C24 147.35(14) . . . . ?
C11 C10 C12 C13 -61.0(2) . . . . ?
C12 C10 C11 N2 -153.81(14) . . . . ?
C13 O3 C14 C15 -168.30(19) . . . . ?
C14 O3 C13 O4 6.1(3) . . . . ?
C14 O3 C13 C12 -172.85(19) . . . . ?
C16 S1 N1 C7 168.06(15) . . . . ?
C16 C17 C18 C19 0.5(3) . . . . ?
C16 C20 C21 C19 1.2(3) . . . . ?
C17 C16 C20 C21 -0.6(3) . . . . ?
C17 C18 C19 C21 0.0(3) . . . . ?
C17 C18 C19 C22 -178.69(18) . . . . ?
C18 C19 C21 C20 -0.8(3) . . . . ?
C20 C16 C17 C18 -0.2(3) . . . . ?
C22 C19 C21 C20 177.80(18) . . . . ?
C23 N2 C11 C10 4.21(18) . . . . ?
C23 C8 C9 C1 135.31(14) . . . . ?
C23 C8 C10 C11 43.77(15) . . . . ?
C23 C8 C10 C12 167.87(14) . . . . ?
C23 C24 C25 C26 -172.43(18) . . . . ?
C23 C24 C29 C28 172.66(19) . . . . ?
C24 C25 C26 C27 -0.8(3) . . . . ?
C25 C24 C29 C28 -2.1(3) . . . . ?
C25 C26 C27 C28 -0.5(3) . . . . ?
C26 C27 C28 C29 0.5(4) . . . . ?
C27 C28 C29 C24 0.9(4) . . . . ?
C29 C24 C25 C26 2.1(3) . . . . ?
C30 S2 N2 C11 67.64(13) . . . . ?
C30 S2 N2 C23 -62.63(13) . . . . ?
C30 C31 C32 C33 -0.3(3) . . . . ?
C30 C34 C35 C33 -0.6(3) . . . . ?
C31 C30 C34 C35 1.0(3) . . . . ?
C31 C32 C33 C35 0.7(3) . . . . ?
C31 C32 C33 C36 -178.28(19) . . . . ?
C32 C33 C35 C34 -0.2(3) . . . . ?
C34 C30 C31 C32 -0.6(3) . . . . ?
C36 C33 C35 C34 178.7(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.036
_oxdiff_exptl_absorpt_empirical_full_min 0.637
####################################################################### 
# 
# 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_155-1_2
_database_code_depnum_ccdc_archive 'CCDC 2403337'
loop_
_audit_author_name
_audit_author_address
'Nengzhong Wang'
;China Three Gorges University
China
;
_audit_update_record             
;
2024-11-17 deposited with the CCDC.	2025-01-22 downloaded from the CCDC.
;
_audit_creation_date             2024-11-16
_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         'C H2 Cl2, C46 H40 N2 O6 S3'
_chemical_formula_sum            'C47 H42 Cl2 N2 O6 S3'
_chemical_formula_weight         897.90
_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'
Cl Cl 0.1484 0.1585 '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                   10.1147(4)
_cell_length_b                   14.6674(7)
_cell_length_c                   16.0526(7)
_cell_angle_alpha                105.603(4)
_cell_angle_beta                 108.200(4)
_cell_angle_gamma                93.496(4)
_cell_volume                     2151.46(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7345
_cell_measurement_temperature    169.99(10)
_cell_measurement_theta_max      29.1110
_cell_measurement_theta_min      2.5320
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.349
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.28014
_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            'clear light colourless'
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.16
_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  0.0257
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15418
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.125
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -11.00  85.00   1.00    2.50    --   11.90  57.00  60.00   96
  2  ω     74.00 100.00   1.00    2.50    --   11.90 178.00-120.00   26
  3  ω    -17.00  77.00   1.00    2.50    --   11.90  77.00-180.00   94
  4  ω    -55.00  38.00   1.00    2.50    --   11.90 -57.00 -90.00   93
;
_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      0.0688075000
_diffrn_orient_matrix_UB_12      0.0265774000
_diffrn_orient_matrix_UB_13      0.0162844000
_diffrn_orient_matrix_UB_21      0.0262849000
_diffrn_orient_matrix_UB_22      -0.0425156000
_diffrn_orient_matrix_UB_23      -0.0161563000
_diffrn_orient_matrix_UB_31      -0.0128159000
_diffrn_orient_matrix_UB_32      0.0084835000
_diffrn_orient_matrix_UB_33      -0.0430948000
_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                6306
_reflns_number_total             7570
_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 1.171.38.43f (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         1.053
_refine_diff_density_min         -0.861
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     543
_refine_ls_number_reflns         7570
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0510
_refine_ls_restrained_S_all      1.045
_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)+(0.0379P)²+2.5019P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1106
_refine_ls_wR_factor_ref         0.1185
_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 Ternary CH refined with riding coordinates:
 C9(H9), C24(H24), C27(H27)
2.b Secondary CH2 refined with riding coordinates:
 C47(H47A,H47B), C23(H23A,H23B), C25(H25A,H25B)
2.c 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), C17(H17), C18(H18), C20(H20), C21(H21), C29(H29), C30(H30), C31(H31),
  C32(H32), C33(H33), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39),
 C41(H41), C42(H42), C44(H44), C45(H45)
2.d Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C46(H46A,H46B,H46C)
;
_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
Cl1 Cl -0.0479(2) 0.87582(14) 0.70185(13) 0.1635(10) Uani 1 1 d . . . . .
Cl2 Cl -0.13493(14) 1.01623(9) 0.61393(12) 0.1038(5) Uani 1 1 d . . . . .
C47 C -0.0801(4) 0.9078(3) 0.6036(3) 0.0670(11) Uani 1 1 d . . . . .
H47A H 0.006942 0.909824 0.587839 0.080 Uiso 1 1 calc R U . . .
H47B H -0.153238 0.858482 0.552417 0.080 Uiso 1 1 calc R U . . .
S1 S 0.26245(7) 0.49483(5) 0.93796(4) 0.02802(17) Uani 1 1 d . . . . .
S2 S 0.49364(7) 0.48559(5) 0.70409(4) 0.02379(16) Uani 1 1 d . . . . .
S3 S 0.06995(7) 0.34906(5) 0.56455(4) 0.02417(16) Uani 1 1 d . . . . .
O1 O 0.49648(19) 0.40190(13) 0.73420(13) 0.0308(4) Uani 1 1 d . . . . .
O2 O 0.45185(19) 0.47613(13) 0.60813(12) 0.0311(4) Uani 1 1 d . . . . .
O3 O 0.08055(19) 0.39789(13) 0.49992(12) 0.0305(4) Uani 1 1 d . . . . .
O4 O 0.13679(19) 0.26625(13) 0.56953(12) 0.0311(4) Uani 1 1 d . . . . .
O5 O 0.4980(2) 0.71708(13) 0.69928(13) 0.0316(4) Uani 1 1 d . . . . .
O6 O 0.3987(2) 0.84297(13) 0.75239(14) 0.0351(5) Uani 1 1 d . . . . .
N1 N 0.3889(2) 0.55224(14) 0.74573(13) 0.0217(5) Uani 1 1 d . . . . .
N2 N 0.1341(2) 0.42744(14) 0.66638(13) 0.0235(5) Uani 1 1 d . . . . .
C1 C 0.4345(3) 0.61876(18) 0.91577(16) 0.0231(5) Uani 1 1 d . . . . .
C2 C 0.5290(3) 0.70313(19) 0.93865(17) 0.0271(6) Uani 1 1 d . . . . .
H2 H 0.563686 0.717164 0.894143 0.033 Uiso 1 1 calc R U . . .
C3 C 0.5704(3) 0.7650(2) 1.02670(18) 0.0332(6) Uani 1 1 d . . . . .
H3 H 0.633301 0.822765 1.042661 0.040 Uiso 1 1 calc R U . . .
C4 C 0.5216(3) 0.7445(2) 1.09316(19) 0.0356(7) Uani 1 1 d . . . . .
H4 H 0.551875 0.788645 1.153428 0.043 Uiso 1 1 calc R U . . .
C5 C 0.4309(3) 0.6619(2) 1.07301(18) 0.0324(6) Uani 1 1 d . . . . .
H5 H 0.399566 0.647630 1.118719 0.039 Uiso 1 1 calc R U . . .
C6 C 0.3859(3) 0.59944(19) 0.98317(17) 0.0254(6) Uani 1 1 d . . . . .
C7 C 0.2755(3) 0.47660(18) 0.82935(16) 0.0231(5) Uani 1 1 d . . . . .
C8 C 0.3703(2) 0.54582(18) 0.82898(16) 0.0217(5) Uani 1 1 d . . . . .
C9 C 0.1850(3) 0.39299(18) 0.74876(16) 0.0223(5) Uani 1 1 d . . . . .
H9 H 0.247158 0.344586 0.735731 0.027 Uiso 1 1 calc R U . . .
C10 C 0.0685(3) 0.34458(18) 0.77075(16) 0.0242(6) Uani 1 1 d . . . . .
C11 C -0.0585(3) 0.3783(2) 0.76443(18) 0.0299(6) Uani 1 1 d . . . . .
H11 H -0.076219 0.432719 0.743772 0.036 Uiso 1 1 calc R U . . .
C12 C -0.1597(3) 0.3332(2) 0.7880(2) 0.0375(7) Uani 1 1 d . . . . .
H12 H -0.246763 0.356297 0.782589 0.045 Uiso 1 1 calc R U . . .
C13 C -0.1341(3) 0.2546(2) 0.8194(2) 0.0400(7) Uani 1 1 d . . . . .
H13 H -0.203155 0.224265 0.836179 0.048 Uiso 1 1 calc R U . . .
C14 C -0.0082(3) 0.2205(2) 0.8262(2) 0.0436(8) Uani 1 1 d . . . . .
H14 H 0.009828 0.166796 0.848017 0.052 Uiso 1 1 calc R U . . .
C15 C 0.0923(3) 0.2649(2) 0.8013(2) 0.0338(7) Uani 1 1 d . . . . .
H15 H 0.178218 0.240538 0.805093 0.041 Uiso 1 1 calc R U . . .
C16 C -0.1116(3) 0.31455(18) 0.54202(16) 0.0253(6) Uani 1 1 d . . . . .
C17 C -0.2014(3) 0.38215(19) 0.53219(16) 0.0267(6) Uani 1 1 d . . . . .
H17 H -0.165673 0.445694 0.537616 0.032 Uiso 1 1 calc R U . . .
C18 C -0.3435(3) 0.3555(2) 0.51441(17) 0.0291(6) Uani 1 1 d . . . . .
H18 H -0.404875 0.401765 0.509220 0.035 Uiso 1 1 calc R U . . .
C19 C -0.3981(3) 0.2617(2) 0.50397(17) 0.0318(6) Uani 1 1 d . . . . .
C20 C -0.1629(3) 0.22182(19) 0.53298(19) 0.0328(6) Uani 1 1 d . . . . .
H20 H -0.100787 0.176235 0.540195 0.039 Uiso 1 1 calc R U . . .
C21 C -0.3062(3) 0.1957(2) 0.5132(2) 0.0368(7) Uani 1 1 d . . . . .
H21 H -0.341896 0.131539 0.505910 0.044 Uiso 1 1 calc R U . . .
C22 C -0.5544(3) 0.2340(2) 0.4817(2) 0.0419(7) Uani 1 1 d . . . . .
H22A H -0.582528 0.271115 0.532231 0.063 Uiso 1 1 calc R U . . .
H22B H -0.575614 0.165417 0.473743 0.063 Uiso 1 1 calc R U . . .
H22C H -0.606484 0.247368 0.424772 0.063 Uiso 1 1 calc R U . . .
C23 C 0.1293(3) 0.52939(18) 0.67573(17) 0.0248(6) Uani 1 1 d . . . . .
H23A H 0.105851 0.559600 0.731268 0.030 Uiso 1 1 calc R U . . .
H23B H 0.053921 0.535505 0.621637 0.030 Uiso 1 1 calc R U . . .
C24 C 0.2707(3) 0.58261(17) 0.68338(16) 0.0219(5) Uani 1 1 d . . . . .
H24 H 0.279540 0.565719 0.620914 0.026 Uiso 1 1 calc R U . . .
C25 C 0.2728(3) 0.69043(18) 0.71711(18) 0.0259(6) Uani 1 1 d . . . . .
H25A H 0.189150 0.707261 0.675785 0.031 Uiso 1 1 calc R U . . .
H25B H 0.265718 0.707599 0.779398 0.031 Uiso 1 1 calc R U . . .
C26 C 0.4029(3) 0.74869(18) 0.72076(16) 0.0249(6) Uani 1 1 d . . . . .
C27 C 0.5190(3) 0.90861(19) 0.7582(2) 0.0331(6) Uani 1 1 d . . . . .
H27 H 0.566815 0.873115 0.716435 0.040 Uiso 1 1 calc R U . . .
C28 C 0.4616(3) 0.98960(19) 0.72333(18) 0.0307(6) Uani 1 1 d . . . . .
C29 C 0.3241(3) 1.0052(2) 0.7079(2) 0.0401(7) Uani 1 1 d . . . . .
H29 H 0.260375 0.964667 0.720086 0.048 Uiso 1 1 calc R U . . .
C30 C 0.2781(3) 1.0804(2) 0.6743(2) 0.0417(8) Uani 1 1 d . . . . .
H30 H 0.183017 1.090270 0.663302 0.050 Uiso 1 1 calc R U . . .
C31 C 0.3691(3) 1.1402(2) 0.65712(19) 0.0407(7) Uani 1 1 d . . . . .
H31 H 0.337297 1.191210 0.634217 0.049 Uiso 1 1 calc R U . . .
C32 C 0.5074(3) 1.1255(2) 0.6734(2) 0.0426(8) Uani 1 1 d . . . . .
H32 H 0.571225 1.166945 0.662224 0.051 Uiso 1 1 calc R U . . .
C33 C 0.5530(3) 1.0506(2) 0.7059(2) 0.0391(7) Uani 1 1 d . . . . .
H33 H 0.648067 1.040801 0.716414 0.047 Uiso 1 1 calc R U . . .
C34 C 0.6220(3) 0.9391(2) 0.8554(2) 0.0340(7) Uani 1 1 d . . . . .
C35 C 0.7369(3) 0.8917(2) 0.8784(2) 0.0479(8) Uani 1 1 d . . . . .
H35 H 0.751104 0.841152 0.832327 0.057 Uiso 1 1 calc R U . . .
C36 C 0.8304(4) 0.9175(3) 0.9676(3) 0.0603(10) Uani 1 1 d . . . . .
H36 H 0.908589 0.884769 0.982316 0.072 Uiso 1 1 calc R U . . .
C37 C 0.8111(4) 0.9903(3) 1.0352(3) 0.0587(10) Uani 1 1 d . . . . .
H37 H 0.875833 1.008038 1.096455 0.070 Uiso 1 1 calc R U . . .
C38 C 0.6973(4) 1.0372(3) 1.0136(2) 0.0532(9) Uani 1 1 d . . . . .
H38 H 0.682928 1.087121 1.060223 0.064 Uiso 1 1 calc R U . . .
C39 C 0.6041(3) 1.0120(2) 0.9245(2) 0.0427(8) Uani 1 1 d . . . . .
H39 H 0.526360 1.045267 0.910233 0.051 Uiso 1 1 calc R U . . .
C40 C 0.6644(3) 0.55381(18) 0.75993(17) 0.0258(6) Uani 1 1 d . . . . .
C41 C 0.7278(3) 0.5975(2) 0.7125(2) 0.0311(6) Uani 1 1 d . . . . .
H41 H 0.680512 0.590751 0.649346 0.037 Uiso 1 1 calc R U . . .
C42 C 0.8609(3) 0.6510(2) 0.7584(2) 0.0362(7) Uani 1 1 d . . . . .
H42 H 0.905218 0.680439 0.725943 0.043 Uiso 1 1 calc R U . . .
C43 C 0.9311(3) 0.6626(2) 0.8509(2) 0.0366(7) Uani 1 1 d . . . . .
C44 C 0.7333(3) 0.5628(2) 0.85173(19) 0.0323(6) Uani 1 1 d . . . . .
H44 H 0.690122 0.531243 0.883351 0.039 Uiso 1 1 calc R U . . .
C45 C 0.8658(3) 0.6180(2) 0.8972(2) 0.0372(7) Uani 1 1 d . . . . .
H45 H 0.912301 0.625491 0.960603 0.045 Uiso 1 1 calc R U . . .
C46 C 1.0756(3) 0.7231(2) 0.9011(3) 0.0511(9) Uani 1 1 d . . . . .
H46A H 1.148224 0.682119 0.899155 0.077 Uiso 1 1 calc R U . . .
H46B H 1.085214 0.754505 0.965344 0.077 Uiso 1 1 calc R U . . .
H46C H 1.086847 0.771920 0.871418 0.077 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
Cl1 C47 1.706(5) . ?
Cl2 C47 1.699(4) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
S1 C6 1.744(3) . ?
S1 C7 1.740(3) . ?
S2 O1 1.4338(19) . ?
S2 O2 1.4290(18) . ?
S2 N1 1.656(2) . ?
S2 C40 1.768(3) . ?
S3 O3 1.4355(19) . ?
S3 O4 1.4343(19) . ?
S3 N2 1.628(2) . ?
S3 C16 1.770(3) . ?
O5 C26 1.197(3) . ?
O6 C26 1.347(3) . ?
O6 C27 1.468(3) . ?
N1 C8 1.433(3) . ?
N1 C24 1.479(3) . ?
N2 C9 1.495(3) . ?
N2 C23 1.467(3) . ?
C1 C2 1.404(4) . ?
C1 C6 1.405(4) . ?
C1 C8 1.434(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.375(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.399(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.372(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.398(4) . ?
C7 C8 1.356(4) . ?
C7 C9 1.512(3) . ?
C9 H9 1.0000 . ?
C9 C10 1.520(4) . ?
C10 C11 1.388(4) . ?
C10 C15 1.390(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.386(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.384(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.381(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.390(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.392(4) . ?
C16 C20 1.379(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.383(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.397(4) . ?
C19 C21 1.387(4) . ?
C19 C22 1.512(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.388(4) . ?
C21 H21 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.540(3) . ?
C24 H24 1.0000 . ?
C24 C25 1.524(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.501(4) . ?
C27 H27 1.0000 . ?
C27 C28 1.517(4) . ?
C27 C34 1.507(4) . ?
C28 C29 1.380(4) . ?
C28 C33 1.389(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.395(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.372(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.382(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.382(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.392(4) . ?
C34 C39 1.385(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.380(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.375(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.376(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.380(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.385(4) . ?
C40 C44 1.385(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.383(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.389(4) . ?
C43 C45 1.390(4) . ?
C43 C46 1.515(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.387(4) . ?
C45 H45 0.9500 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 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
Cl1 C47 H47A 109.1 . . ?
Cl1 C47 H47B 109.1 . . ?
Cl2 C47 Cl1 112.5(2) . . ?
Cl2 C47 H47A 109.1 . . ?
Cl2 C47 H47B 109.1 . . ?
H47A C47 H47B 107.8 . . ?
C7 S1 C6 91.53(12) . . ?
O1 S2 N1 108.19(11) . . ?
O1 S2 C40 106.51(11) . . ?
O2 S2 O1 120.20(11) . . ?
O2 S2 N1 107.02(10) . . ?
O2 S2 C40 108.74(12) . . ?
N1 S2 C40 105.25(11) . . ?
O3 S3 N2 106.86(11) . . ?
O3 S3 C16 107.29(11) . . ?
O4 S3 O3 120.34(12) . . ?
O4 S3 N2 106.90(10) . . ?
O4 S3 C16 107.32(12) . . ?
N2 S3 C16 107.57(11) . . ?
C26 O6 C27 116.0(2) . . ?
C8 N1 S2 119.06(16) . . ?
C8 N1 C24 115.17(19) . . ?
C24 N1 S2 120.29(16) . . ?
C9 N2 S3 119.03(16) . . ?
C23 N2 S3 119.26(16) . . ?
C23 N2 C9 121.50(19) . . ?
C2 C1 C8 129.6(2) . . ?
C6 C1 C2 119.4(2) . . ?
C6 C1 C8 110.9(2) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 C1 118.7(3) . . ?
C3 C2 H2 120.6 . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.2(3) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 H4 119.4 . . ?
C5 C4 C3 121.3(3) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 H5 121.0 . . ?
C4 C5 C6 118.0(3) . . ?
C6 C5 H5 121.0 . . ?
C1 C6 S1 111.49(19) . . ?
C5 C6 S1 127.1(2) . . ?
C5 C6 C1 121.4(2) . . ?
C8 C7 S1 111.68(19) . . ?
C8 C7 C9 127.6(2) . . ?
C9 C7 S1 120.72(18) . . ?
N1 C8 C1 122.9(2) . . ?
C7 C8 N1 122.1(2) . . ?
C7 C8 C1 114.4(2) . . ?
N2 C9 C7 108.19(19) . . ?
N2 C9 H9 107.3 . . ?
N2 C9 C10 114.30(19) . . ?
C7 C9 H9 107.3 . . ?
C7 C9 C10 112.0(2) . . ?
C10 C9 H9 107.3 . . ?
C11 C10 C9 122.9(2) . . ?
C11 C10 C15 118.8(2) . . ?
C15 C10 C9 118.4(2) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.6(3) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.2(3) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.8(3) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 119.9(3) . . ?
C15 C14 H14 120.0 . . ?
C10 C15 H15 119.7 . . ?
C14 C15 C10 120.7(3) . . ?
C14 C15 H15 119.7 . . ?
C17 C16 S3 118.8(2) . . ?
C20 C16 S3 120.3(2) . . ?
C20 C16 C17 120.9(3) . . ?
C16 C17 H17 120.5 . . ?
C18 C17 C16 119.1(2) . . ?
C18 C17 H17 120.5 . . ?
C17 C18 H18 119.5 . . ?
C17 C18 C19 121.1(3) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 C22 119.9(3) . . ?
C21 C19 C18 118.5(3) . . ?
C21 C19 C22 121.6(3) . . ?
C16 C20 H20 120.3 . . ?
C16 C20 C21 119.4(3) . . ?
C21 C20 H20 120.3 . . ?
C19 C21 C20 121.1(3) . . ?
C19 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N2 C23 H23A 109.2 . . ?
N2 C23 H23B 109.2 . . ?
N2 C23 C24 111.9(2) . . ?
H23A C23 H23B 107.9 . . ?
C24 C23 H23A 109.2 . . ?
C24 C23 H23B 109.2 . . ?
N1 C24 C23 110.00(19) . . ?
N1 C24 H24 108.6 . . ?
N1 C24 C25 111.37(19) . . ?
C23 C24 H24 108.6 . . ?
C25 C24 C23 109.5(2) . . ?
C25 C24 H24 108.6 . . ?
C24 C25 H25A 108.9 . . ?
C24 C25 H25B 108.9 . . ?
H25A C25 H25B 107.7 . . ?
C26 C25 C24 113.5(2) . . ?
C26 C25 H25A 108.9 . . ?
C26 C25 H25B 108.9 . . ?
O5 C26 O6 124.1(2) . . ?
O5 C26 C25 125.6(2) . . ?
O6 C26 C25 110.2(2) . . ?
O6 C27 H27 108.4 . . ?
O6 C27 C28 107.7(2) . . ?
O6 C27 C34 108.7(2) . . ?
C28 C27 H27 108.4 . . ?
C34 C27 H27 108.4 . . ?
C34 C27 C28 115.2(2) . . ?
C29 C28 C27 123.4(3) . . ?
C29 C28 C33 118.7(3) . . ?
C33 C28 C27 117.8(3) . . ?
C28 C29 H29 119.9 . . ?
C28 C29 C30 120.2(3) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 H30 119.7 . . ?
C31 C30 C29 120.6(3) . . ?
C31 C30 H30 119.7 . . ?
C30 C31 H31 120.3 . . ?
C30 C31 C32 119.4(3) . . ?
C32 C31 H31 120.3 . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.2(3) . . ?
C33 C32 H32 119.9 . . ?
C28 C33 H33 119.6 . . ?
C32 C33 C28 120.8(3) . . ?
C32 C33 H33 119.6 . . ?
C35 C34 C27 120.0(3) . . ?
C39 C34 C27 121.8(3) . . ?
C39 C34 C35 118.1(3) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 C34 120.6(3) . . ?
C36 C35 H35 119.7 . . ?
C35 C36 H36 119.8 . . ?
C37 C36 C35 120.4(3) . . ?
C37 C36 H36 119.8 . . ?
C36 C37 H37 120.2 . . ?
C36 C37 C38 119.6(3) . . ?
C38 C37 H37 120.2 . . ?
C37 C38 H38 119.9 . . ?
C37 C38 C39 120.2(3) . . ?
C39 C38 H38 119.9 . . ?
C34 C39 H39 119.5 . . ?
C38 C39 C34 121.1(3) . . ?
C38 C39 H39 119.5 . . ?
C41 C40 S2 120.4(2) . . ?
C44 C40 S2 118.9(2) . . ?
C44 C40 C41 120.7(3) . . ?
C40 C41 H41 120.5 . . ?
C42 C41 C40 118.9(3) . . ?
C42 C41 H41 120.5 . . ?
C41 C42 H42 119.3 . . ?
C41 C42 C43 121.4(3) . . ?
C43 C42 H42 119.3 . . ?
C42 C43 C45 118.7(3) . . ?
C42 C43 C46 121.1(3) . . ?
C45 C43 C46 120.2(3) . . ?
C40 C44 H44 120.2 . . ?
C40 C44 C45 119.6(3) . . ?
C45 C44 H44 120.2 . . ?
C43 C45 H45 119.7 . . ?
C44 C45 C43 120.5(3) . . ?
C44 C45 H45 119.7 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 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 C7 C8 N1 -173.24(18) . . . . ?
S1 C7 C8 C1 -1.7(3) . . . . ?
S1 C7 C9 N2 138.50(18) . . . . ?
S1 C7 C9 C10 11.6(3) . . . . ?
S2 N1 C8 C1 105.3(2) . . . . ?
S2 N1 C8 C7 -83.9(3) . . . . ?
S2 N1 C24 C23 109.6(2) . . . . ?
S2 N1 C24 C25 -128.8(2) . . . . ?
S2 C40 C41 C42 179.5(2) . . . . ?
S2 C40 C44 C45 -178.4(2) . . . . ?
S3 N2 C9 C7 163.86(17) . . . . ?
S3 N2 C9 C10 -70.6(3) . . . . ?
S3 N2 C23 C24 -98.5(2) . . . . ?
S3 C16 C17 C18 179.89(19) . . . . ?
S3 C16 C20 C21 -178.5(2) . . . . ?
O1 S2 N1 C8 26.7(2) . . . . ?
O1 S2 N1 C24 -125.90(18) . . . . ?
O1 S2 C40 C41 138.4(2) . . . . ?
O1 S2 C40 C44 -41.6(2) . . . . ?
O2 S2 N1 C8 157.61(18) . . . . ?
O2 S2 N1 C24 5.0(2) . . . . ?
O2 S2 C40 C41 7.5(3) . . . . ?
O2 S2 C40 C44 -172.5(2) . . . . ?
O3 S3 N2 C9 -158.34(18) . . . . ?
O3 S3 N2 C23 26.9(2) . . . . ?
O3 S3 C16 C17 -48.2(2) . . . . ?
O3 S3 C16 C20 130.8(2) . . . . ?
O4 S3 N2 C9 -28.3(2) . . . . ?
O4 S3 N2 C23 156.93(19) . . . . ?
O4 S3 C16 C17 -178.83(19) . . . . ?
O4 S3 C16 C20 0.1(2) . . . . ?
O6 C27 C28 C29 11.8(4) . . . . ?
O6 C27 C28 C33 -168.0(2) . . . . ?
O6 C27 C34 C35 96.3(3) . . . . ?
O6 C27 C34 C39 -81.9(3) . . . . ?
N1 S2 C40 C41 -106.9(2) . . . . ?
N1 S2 C40 C44 73.1(2) . . . . ?
N1 C24 C25 C26 62.0(3) . . . . ?
N2 S3 C16 C17 66.5(2) . . . . ?
N2 S3 C16 C20 -114.6(2) . . . . ?
N2 C9 C10 C11 -40.6(3) . . . . ?
N2 C9 C10 C15 141.5(2) . . . . ?
N2 C23 C24 N1 -42.9(3) . . . . ?
N2 C23 C24 C25 -165.62(19) . . . . ?
C1 C2 C3 C4 0.9(4) . . . . ?
C2 C1 C6 S1 176.62(19) . . . . ?
C2 C1 C6 C5 -0.8(4) . . . . ?
C2 C1 C8 N1 -4.1(4) . . . . ?
C2 C1 C8 C7 -175.5(3) . . . . ?
C2 C3 C4 C5 0.1(4) . . . . ?
C3 C4 C5 C6 -1.4(4) . . . . ?
C4 C5 C6 S1 -175.2(2) . . . . ?
C4 C5 C6 C1 1.7(4) . . . . ?
C6 S1 C7 C8 0.9(2) . . . . ?
C6 S1 C7 C9 -177.6(2) . . . . ?
C6 C1 C2 C3 -0.5(4) . . . . ?
C6 C1 C8 N1 173.2(2) . . . . ?
C6 C1 C8 C7 1.7(3) . . . . ?
C7 S1 C6 C1 0.1(2) . . . . ?
C7 S1 C6 C5 177.3(2) . . . . ?
C7 C9 C10 C11 82.9(3) . . . . ?
C7 C9 C10 C15 -95.0(3) . . . . ?
C8 N1 C24 C23 -44.0(3) . . . . ?
C8 N1 C24 C25 77.6(3) . . . . ?
C8 C1 C2 C3 176.5(3) . . . . ?
C8 C1 C6 S1 -1.0(3) . . . . ?
C8 C1 C6 C5 -178.4(2) . . . . ?
C8 C7 C9 N2 -39.8(3) . . . . ?
C8 C7 C9 C10 -166.7(2) . . . . ?
C9 N2 C23 C24 86.8(3) . . . . ?
C9 C7 C8 N1 5.2(4) . . . . ?
C9 C7 C8 C1 176.7(2) . . . . ?
C9 C10 C11 C12 -178.0(2) . . . . ?
C9 C10 C15 C14 177.1(3) . . . . ?
C10 C11 C12 C13 0.9(4) . . . . ?
C11 C10 C15 C14 -0.9(4) . . . . ?
C11 C12 C13 C14 -0.7(5) . . . . ?
C12 C13 C14 C15 -0.3(5) . . . . ?
C13 C14 C15 C10 1.1(5) . . . . ?
C15 C10 C11 C12 -0.1(4) . . . . ?
C16 S3 N2 C9 86.7(2) . . . . ?
C16 S3 N2 C23 -88.1(2) . . . . ?
C16 C17 C18 C19 -1.6(4) . . . . ?
C16 C20 C21 C19 -1.1(4) . . . . ?
C17 C16 C20 C21 0.4(4) . . . . ?
C17 C18 C19 C21 1.0(4) . . . . ?
C17 C18 C19 C22 -178.1(2) . . . . ?
C18 C19 C21 C20 0.4(4) . . . . ?
C20 C16 C17 C18 0.9(4) . . . . ?
C22 C19 C21 C20 179.5(3) . . . . ?
C23 N2 C9 C7 -21.5(3) . . . . ?
C23 N2 C9 C10 104.0(3) . . . . ?
C23 C24 C25 C26 -176.1(2) . . . . ?
C24 N1 C8 C1 -100.7(3) . . . . ?
C24 N1 C8 C7 70.1(3) . . . . ?
C24 C25 C26 O5 0.7(4) . . . . ?
C24 C25 C26 O6 -179.1(2) . . . . ?
C26 O6 C27 C28 137.7(2) . . . . ?
C26 O6 C27 C34 -96.9(3) . . . . ?
C27 O6 C26 O5 1.1(4) . . . . ?
C27 O6 C26 C25 -179.1(2) . . . . ?
C27 C28 C29 C30 -179.0(3) . . . . ?
C27 C28 C33 C32 179.6(3) . . . . ?
C27 C34 C35 C36 -178.6(3) . . . . ?
C27 C34 C39 C38 178.2(3) . . . . ?
C28 C27 C34 C35 -142.8(3) . . . . ?
C28 C27 C34 C39 39.0(4) . . . . ?
C28 C29 C30 C31 -0.6(5) . . . . ?
C29 C28 C33 C32 -0.2(4) . . . . ?
C29 C30 C31 C32 -0.1(5) . . . . ?
C30 C31 C32 C33 0.6(5) . . . . ?
C31 C32 C33 C28 -0.5(5) . . . . ?
C33 C28 C29 C30 0.7(4) . . . . ?
C34 C27 C28 C29 -109.7(3) . . . . ?
C34 C27 C28 C33 70.5(3) . . . . ?
C34 C35 C36 C37 0.2(6) . . . . ?
C35 C34 C39 C38 0.0(5) . . . . ?
C35 C36 C37 C38 0.3(6) . . . . ?
C36 C37 C38 C39 -0.6(5) . . . . ?
C37 C38 C39 C34 0.5(5) . . . . ?
C39 C34 C35 C36 -0.4(5) . . . . ?
C40 S2 N1 C8 -86.8(2) . . . . ?
C40 S2 N1 C24 120.55(19) . . . . ?
C40 C41 C42 C43 -0.7(4) . . . . ?
C40 C44 C45 C43 -1.5(4) . . . . ?
C41 C40 C44 C45 1.6(4) . . . . ?
C41 C42 C43 C45 0.8(4) . . . . ?
C41 C42 C43 C46 -178.6(3) . . . . ?
C42 C43 C45 C44 0.3(4) . . . . ?
C44 C40 C41 C42 -0.5(4) . . . . ?
C46 C43 C45 C44 179.8(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.521
_oxdiff_exptl_absorpt_empirical_full_min 0.697
