# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_240120_fjl_50_1_3_0m
_database_code_depnum_ccdc_archive 'CCDC 2430978'
loop_
_audit_author_name
_audit_author_address
'Jiale Fan'
;Zhejiang University
China
;
_audit_update_record             
;
2025-03-13 deposited with the CCDC.	2026-04-09 downloaded from the CCDC.
;
_audit_creation_date             2024-01-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H34 N2 O6 S2'
_chemical_formula_sum            'C44 H34 N2 O6 S2'
_chemical_formula_weight         750.85
_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 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.1396(5)
_cell_length_b                   16.5438(8)
_cell_length_c                   23.8646(12)
_cell_angle_alpha                90
_cell_angle_beta                 101.338(2)
_cell_angle_gamma                90
_cell_volume                     3925.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9977
_cell_measurement_temperature    170.00
_cell_measurement_theta_max      60.475
_cell_measurement_theta_min      2.846
_shelx_estimated_absorpt_T_max   0.958
_shelx_estimated_absorpt_T_min   0.910
_exptl_absorpt_coefficient_mu    1.070
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.6725
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1135 before and 0.0548 after correction.
The Ratio of minimum to maximum transmission is 0.8944.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            51500
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.636
_diffrn_reflns_theta_min         3.286
_diffrn_ambient_temperature      170.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'zju Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           3.57
_diffrn_source_power             0.24957869999999996
_diffrn_source_voltage           69.91
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7532
_reflns_number_total             8990
_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       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.364
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         8990
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0393
_refine_ls_restrained_S_all      1.058
_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)+(0.0563P)²+1.6072P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1070
_refine_ls_wR_factor_ref         0.1121
_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 Ternary CH refined with riding coordinates:
 C10(H10), C11(H11)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C13(H13), C14(H14), C16(H16), C17(H17),
 C20(H20), C21(H21), C22(H22), C23(H23), C27(H27), C28(H28), C30(H30), C31(H31),
  C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C40(H40), C41(H41),
 C42(H42), C43(H43), C44(H44)
2.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C32(H32A,H32B,H32C)
;
_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 0.62516(3) 0.40582(2) 0.35530(2) 0.02493(9) Uani 1 1 d . . . . .
O1 O 1.00046(11) 0.57914(7) 0.44479(4) 0.0280(2) Uani 1 1 d . . . . .
N1 N 0.74361(12) 0.47309(8) 0.34519(5) 0.0224(3) Uani 1 1 d . . . . .
C1 C 0.91284(19) 0.62431(10) 0.52709(7) 0.0346(4) Uani 1 1 d . . . . .
H1 H 0.996165 0.646872 0.545668 0.042 Uiso 1 1 calc R U . . .
S2 S 0.54509(4) 0.48575(2) 0.15912(2) 0.02480(9) Uani 1 1 d . . . . .
O2 O 0.53108(11) 0.45043(7) 0.38042(5) 0.0343(3) Uani 1 1 d . . . . .
N2 N 0.64914(12) 0.49538(7) 0.22156(5) 0.0229(3) Uani 1 1 d . . . . .
C2 C 0.7995(2) 0.62748(11) 0.55099(8) 0.0391(4) Uani 1 1 d . . . . .
H2 H 0.804845 0.651757 0.587438 0.047 Uiso 1 1 calc R U . . .
O3 O 0.58161(11) 0.36789(7) 0.30110(5) 0.0309(2) Uani 1 1 d . . . . .
C3 C 0.6775(2) 0.59561(11) 0.52244(8) 0.0388(4) Uani 1 1 d . . . . .
H3 H 0.600678 0.600148 0.539471 0.047 Uiso 1 1 calc R U . . .
O4 O 0.88929(10) 0.37502(6) 0.31506(4) 0.0244(2) Uani 1 1 d . . . . .
C4 C 0.66490(17) 0.55754(10) 0.47002(7) 0.0330(4) Uani 1 1 d . . . . .
H4 H 0.580707 0.536203 0.451334 0.040 Uiso 1 1 calc R U . . .
O5 O 0.46991(11) 0.41235(7) 0.15753(5) 0.0346(3) Uani 1 1 d . . . . .
C5 C 0.77904(15) 0.55094(9) 0.44480(7) 0.0258(3) Uani 1 1 d . . . . .
O6 O 0.61611(12) 0.50093(7) 0.11374(5) 0.0353(3) Uani 1 1 d . . . . .
C6 C 0.89815(16) 0.58634(10) 0.47442(7) 0.0281(3) Uani 1 1 d . . . . .
C7 C 0.94752(14) 0.53674(9) 0.39633(6) 0.0232(3) Uani 1 1 d . . . . .
C8 C 0.81677(14) 0.51675(9) 0.39363(6) 0.0228(3) Uani 1 1 d . . . . .
C9 C 0.81996(13) 0.45152(9) 0.30088(6) 0.0212(3) Uani 1 1 d . . . . .
C10 C 0.92649(14) 0.51686(9) 0.29503(6) 0.0213(3) Uani 1 1 d . . . . .
H10 H 0.878172 0.569679 0.287806 0.026 Uiso 1 1 calc R U . . .
C11 C 1.02963(14) 0.52515(9) 0.35177(6) 0.0222(3) Uani 1 1 d . . . . .
H11 H 1.080762 0.473333 0.359481 0.027 Uiso 1 1 calc R U . . .
C12 C 0.69872(14) 0.33119(9) 0.40433(6) 0.0254(3) Uani 1 1 d . . . . .
C13 C 0.71519(18) 0.34413(11) 0.46283(7) 0.0337(4) Uani 1 1 d . . . . .
H13 H 0.691428 0.394516 0.477174 0.040 Uiso 1 1 calc R U . . .
C14 C 0.7667(2) 0.28249(12) 0.49978(8) 0.0440(4) Uani 1 1 d . . . . .
H14 H 0.779787 0.291372 0.539827 0.053 Uiso 1 1 calc R U . . .
C15 C 0.7998(2) 0.20778(12) 0.47974(8) 0.0442(4) Uani 1 1 d . . . . .
C16 C 0.78152(18) 0.19607(11) 0.42095(8) 0.0371(4) Uani 1 1 d . . . . .
H16 H 0.803653 0.145338 0.406580 0.045 Uiso 1 1 calc R U . . .
C17 C 0.73171(16) 0.25706(10) 0.38322(7) 0.0310(3) Uani 1 1 d . . . . .
H17 H 0.720052 0.248495 0.343181 0.037 Uiso 1 1 calc R U . . .
C18 C 0.8514(4) 0.14013(17) 0.52043(11) 0.0828(9) Uani 1 1 d . . . . .
H18A H 0.782967 0.097646 0.517317 0.124 Uiso 1 1 calc R U . . .
H18B H 0.871065 0.160998 0.559621 0.124 Uiso 1 1 calc R U . . .
H18C H 0.933615 0.117747 0.510819 0.124 Uiso 1 1 calc R U . . .
C19 C 0.85837(14) 0.32573(9) 0.26817(7) 0.0257(3) Uani 1 1 d . . . . .
C20 C 0.91212(16) 0.24922(10) 0.26634(8) 0.0325(4) Uani 1 1 d . . . . .
H20 H 0.974373 0.227573 0.297746 0.039 Uiso 1 1 calc R U . . .
C21 C 0.87056(18) 0.20563(10) 0.21631(8) 0.0373(4) Uani 1 1 d . . . . .
H21 H 0.903963 0.152361 0.213878 0.045 Uiso 1 1 calc R U . . .
C22 C 0.78189(17) 0.23720(10) 0.16973(8) 0.0362(4) Uani 1 1 d . . . . .
H22 H 0.758165 0.206295 0.135689 0.043 Uiso 1 1 calc R U . . .
C23 C 0.72750(16) 0.31402(10) 0.17266(7) 0.0316(3) Uani 1 1 d . . . . .
H23 H 0.665502 0.335556 0.141120 0.038 Uiso 1 1 calc R U . . .
C24 C 0.76583(14) 0.35885(9) 0.22286(7) 0.0247(3) Uani 1 1 d . . . . .
C25 C 0.72899(13) 0.43765(9) 0.24183(6) 0.0220(3) Uani 1 1 d . . . . .
C26 C 0.43443(15) 0.56594(9) 0.16353(7) 0.0265(3) Uani 1 1 d . . . . .
C27 C 0.39212(17) 0.61357(10) 0.11557(7) 0.0332(4) Uani 1 1 d . . . . .
H27 H 0.429335 0.606523 0.082339 0.040 Uiso 1 1 calc R U . . .
C28 C 0.29474(18) 0.67148(11) 0.11708(8) 0.0386(4) Uani 1 1 d . . . . .
H28 H 0.264892 0.704305 0.084386 0.046 Uiso 1 1 calc R U . . .
C29 C 0.23944(17) 0.68278(11) 0.16539(8) 0.0375(4) Uani 1 1 d . . . . .
C30 C 0.28268(16) 0.63395(11) 0.21256(8) 0.0343(4) Uani 1 1 d . . . . .
H30 H 0.245688 0.641098 0.245841 0.041 Uiso 1 1 calc R U . . .
C31 C 0.37912(15) 0.57483(10) 0.21189(7) 0.0290(3) Uani 1 1 d . . . . .
H31 H 0.406980 0.540845 0.244134 0.035 Uiso 1 1 calc R U . . .
C32 C 0.1352(2) 0.74653(13) 0.16694(11) 0.0554(6) Uani 1 1 d . . . . .
H32A H 0.074346 0.728675 0.191701 0.083 Uiso 1 1 calc R U . . .
H32B H 0.083658 0.755681 0.128203 0.083 Uiso 1 1 calc R U . . .
H32C H 0.179376 0.796915 0.181913 0.083 Uiso 1 1 calc R U . . .
C33 C 0.99206(15) 0.50019(10) 0.24422(7) 0.0260(3) Uani 1 1 d . . . . .
C34 C 1.09581(16) 0.44381(10) 0.24715(8) 0.0343(4) Uani 1 1 d . . . . .
H34 H 1.127958 0.415442 0.281744 0.041 Uiso 1 1 calc R U . . .
C35 C 1.1520(2) 0.42921(13) 0.19949(10) 0.0476(5) Uani 1 1 d . . . . .
H35 H 1.222495 0.390810 0.201704 0.057 Uiso 1 1 calc R U . . .
C36 C 1.1062(2) 0.47009(15) 0.14892(10) 0.0564(6) Uani 1 1 d . . . . .
H36 H 1.144568 0.459540 0.116416 0.068 Uiso 1 1 calc R U . . .
C37 C 1.0046(2) 0.52621(15) 0.14580(8) 0.0503(5) Uani 1 1 d . . . . .
H37 H 0.972761 0.554265 0.111039 0.060 Uiso 1 1 calc R U . . .
C38 C 0.94846(17) 0.54192(11) 0.19332(7) 0.0345(4) Uani 1 1 d . . . . .
H38 H 0.879722 0.581501 0.191034 0.041 Uiso 1 1 calc R U . . .
C39 C 1.12879(14) 0.59369(9) 0.35074(6) 0.0229(3) Uani 1 1 d . . . . .
C40 C 1.08497(16) 0.67235(10) 0.33710(7) 0.0291(3) Uani 1 1 d . . . . .
H40 H 0.991315 0.683411 0.327376 0.035 Uiso 1 1 calc R U . . .
C41 C 1.17654(18) 0.73468(10) 0.33755(8) 0.0351(4) Uani 1 1 d . . . . .
H41 H 1.145389 0.788033 0.328006 0.042 Uiso 1 1 calc R U . . .
C42 C 1.31367(18) 0.71933(11) 0.35192(8) 0.0373(4) Uani 1 1 d . . . . .
H42 H 1.376407 0.762079 0.352329 0.045 Uiso 1 1 calc R U . . .
C43 C 1.35851(16) 0.64150(11) 0.36563(8) 0.0365(4) Uani 1 1 d . . . . .
H43 H 1.452270 0.630808 0.375467 0.044 Uiso 1 1 calc R U . . .
C44 C 1.26687(15) 0.57887(10) 0.36507(7) 0.0291(3) Uani 1 1 d . . . . .
H44 H 1.298444 0.525566 0.374505 0.035 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 N1 1.6892(12) . ?
S1 O2 1.4280(12) . ?
S1 O3 1.4272(12) . ?
S1 C12 1.7625(16) . ?
O1 C6 1.3707(18) . ?
O1 C7 1.3688(18) . ?
N1 C8 1.4392(19) . ?
N1 C9 1.4719(18) . ?
C1 H1 0.9500 . ?
C1 C2 1.380(3) . ?
C1 C6 1.387(2) . ?
S2 N2 1.6555(13) . ?
S2 O5 1.4303(12) . ?
S2 O6 1.4357(12) . ?
S2 C26 1.7541(16) . ?
N2 C25 1.2836(19) . ?
C2 H2 0.9500 . ?
C2 C3 1.393(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.384(3) . ?
O4 C9 1.4551(17) . ?
O4 C19 1.3702(19) . ?
C4 H4 0.9500 . ?
C4 C5 1.410(2) . ?
C5 C6 1.402(2) . ?
C5 C8 1.463(2) . ?
C7 C8 1.356(2) . ?
C7 C11 1.486(2) . ?
C9 C10 1.5537(19) . ?
C9 C25 1.542(2) . ?
C10 H10 1.0000 . ?
C10 C11 1.546(2) . ?
C10 C33 1.518(2) . ?
C11 H11 1.0000 . ?
C11 C39 1.5189(19) . ?
C12 C13 1.390(2) . ?
C12 C17 1.391(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.382(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.390(3) . ?
C15 C16 1.392(3) . ?
C15 C18 1.506(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.380(2) . ?
C17 H17 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.382(2) . ?
C19 C24 1.397(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.388(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.387(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.393(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.397(2) . ?
C24 C25 1.453(2) . ?
C26 C27 1.386(2) . ?
C26 C31 1.387(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.381(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.390(3) . ?
C29 C30 1.385(3) . ?
C29 C32 1.499(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.385(2) . ?
C31 H31 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.397(2) . ?
C33 C38 1.392(2) . ?
C34 H34 0.9500 . ?
C34 C35 1.390(2) . ?
C35 H35 0.9500 . ?
C35 C36 1.382(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.378(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.389(2) . ?
C38 H38 0.9500 . ?
C39 C40 1.393(2) . ?
C39 C44 1.396(2) . ?
C40 H40 0.9500 . ?
C40 C41 1.386(2) . ?
C41 H41 0.9500 . ?
C41 C42 1.389(2) . ?
C42 H42 0.9500 . ?
C42 C43 1.383(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.390(2) . ?
C44 H44 0.9500 . ?

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
N1 S1 C12 109.66(6) . . ?
O2 S1 N1 105.77(7) . . ?
O2 S1 C12 108.28(7) . . ?
O3 S1 N1 105.20(6) . . ?
O3 S1 O2 119.64(7) . . ?
O3 S1 C12 107.99(7) . . ?
C7 O1 C6 105.64(12) . . ?
C8 N1 S1 118.99(10) . . ?
C8 N1 C9 115.96(11) . . ?
C9 N1 S1 115.59(10) . . ?
C2 C1 H1 121.9 . . ?
C2 C1 C6 116.23(17) . . ?
C6 C1 H1 121.9 . . ?
N2 S2 C26 100.09(7) . . ?
O5 S2 N2 110.35(7) . . ?
O5 S2 O6 118.18(8) . . ?
O5 S2 C26 107.45(7) . . ?
O6 S2 N2 109.68(7) . . ?
O6 S2 C26 109.55(7) . . ?
C25 N2 S2 120.72(11) . . ?
C1 C2 H2 119.5 . . ?
C1 C2 C3 120.97(16) . . ?
C3 C2 H2 119.5 . . ?
C2 C3 H3 119.0 . . ?
C4 C3 C2 121.98(16) . . ?
C4 C3 H3 119.0 . . ?
C19 O4 C9 107.77(11) . . ?
C3 C4 H4 120.5 . . ?
C3 C4 C5 118.91(17) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 C8 139.24(15) . . ?
C6 C5 C4 116.78(15) . . ?
C6 C5 C8 103.98(13) . . ?
O1 C6 C1 123.34(15) . . ?
O1 C6 C5 111.59(13) . . ?
C1 C6 C5 125.07(15) . . ?
O1 C7 C11 119.26(12) . . ?
C8 C7 O1 112.50(13) . . ?
C8 C7 C11 127.94(13) . . ?
N1 C8 C5 133.34(13) . . ?
C7 C8 N1 120.36(13) . . ?
C7 C8 C5 106.25(13) . . ?
N1 C9 C10 111.66(12) . . ?
N1 C9 C25 112.83(11) . . ?
O4 C9 N1 110.01(11) . . ?
O4 C9 C10 108.27(11) . . ?
O4 C9 C25 104.94(11) . . ?
C25 C9 C10 108.83(11) . . ?
C9 C10 H10 107.3 . . ?
C11 C10 C9 110.21(11) . . ?
C11 C10 H10 107.3 . . ?
C33 C10 C9 111.51(12) . . ?
C33 C10 H10 107.3 . . ?
C33 C10 C11 112.87(12) . . ?
C7 C11 C10 105.10(11) . . ?
C7 C11 H11 108.8 . . ?
C7 C11 C39 112.40(12) . . ?
C10 C11 H11 108.8 . . ?
C39 C11 C10 112.83(12) . . ?
C39 C11 H11 108.8 . . ?
C13 C12 S1 120.71(13) . . ?
C13 C12 C17 120.64(15) . . ?
C17 C12 S1 118.52(12) . . ?
C12 C13 H13 120.6 . . ?
C14 C13 C12 118.89(17) . . ?
C14 C13 H13 120.6 . . ?
C13 C14 H14 119.2 . . ?
C13 C14 C15 121.54(17) . . ?
C15 C14 H14 119.2 . . ?
C14 C15 C16 118.51(17) . . ?
C14 C15 C18 121.02(19) . . ?
C16 C15 C18 120.5(2) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 120.99(17) . . ?
C17 C16 H16 119.5 . . ?
C12 C17 H17 120.3 . . ?
C16 C17 C12 119.43(16) . . ?
C16 C17 H17 120.3 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O4 C19 C20 122.85(14) . . ?
O4 C19 C24 114.20(13) . . ?
C20 C19 C24 122.94(15) . . ?
C19 C20 H20 121.7 . . ?
C19 C20 C21 116.63(15) . . ?
C21 C20 H20 121.7 . . ?
C20 C21 H21 118.9 . . ?
C22 C21 C20 122.22(16) . . ?
C22 C21 H21 118.9 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.28(16) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 120.6 . . ?
C22 C23 C24 118.76(16) . . ?
C24 C23 H23 120.6 . . ?
C19 C24 C23 119.13(14) . . ?
C19 C24 C25 106.59(13) . . ?
C23 C24 C25 134.28(14) . . ?
N2 C25 C9 116.96(13) . . ?
N2 C25 C24 137.05(14) . . ?
C24 C25 C9 105.91(12) . . ?
C27 C26 S2 118.57(13) . . ?
C27 C26 C31 121.12(15) . . ?
C31 C26 S2 119.89(12) . . ?
C26 C27 H27 120.7 . . ?
C28 C27 C26 118.65(16) . . ?
C28 C27 H27 120.7 . . ?
C27 C28 H28 119.3 . . ?
C27 C28 C29 121.46(16) . . ?
C29 C28 H28 119.3 . . ?
C28 C29 C32 121.09(18) . . ?
C30 C29 C28 118.73(16) . . ?
C30 C29 C32 120.17(18) . . ?
C29 C30 H30 119.5 . . ?
C29 C30 C31 120.92(16) . . ?
C31 C30 H30 119.5 . . ?
C26 C31 H31 120.4 . . ?
C30 C31 C26 119.10(15) . . ?
C30 C31 H31 120.4 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C10 121.67(14) . . ?
C38 C33 C10 119.55(14) . . ?
C38 C33 C34 118.79(15) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.06(18) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 119.7 . . ?
C36 C35 C34 120.54(19) . . ?
C36 C35 H35 119.7 . . ?
C35 C36 H36 120.1 . . ?
C37 C36 C35 119.76(18) . . ?
C37 C36 H36 120.1 . . ?
C36 C37 H37 119.9 . . ?
C36 C37 C38 120.2(2) . . ?
C38 C37 H37 119.9 . . ?
C33 C38 H38 119.7 . . ?
C37 C38 C33 120.58(18) . . ?
C37 C38 H38 119.7 . . ?
C40 C39 C11 121.31(13) . . ?
C40 C39 C44 118.67(14) . . ?
C44 C39 C11 120.00(13) . . ?
C39 C40 H40 119.6 . . ?
C41 C40 C39 120.72(14) . . ?
C41 C40 H40 119.6 . . ?
C40 C41 H41 119.9 . . ?
C40 C41 C42 120.17(16) . . ?
C42 C41 H41 119.9 . . ?
C41 C42 H42 120.2 . . ?
C43 C42 C41 119.69(16) . . ?
C43 C42 H42 120.2 . . ?
C42 C43 H43 119.9 . . ?
C42 C43 C44 120.24(15) . . ?
C44 C43 H43 119.9 . . ?
C39 C44 H44 119.7 . . ?
C43 C44 C39 120.51(15) . . ?
C43 C44 H44 119.7 . . ?

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 C8 C5 -37.2(2) . . . . ?
S1 N1 C8 C7 145.93(12) . . . . ?
S1 N1 C9 O4 -59.54(13) . . . . ?
S1 N1 C9 C10 -179.77(9) . . . . ?
S1 N1 C9 C25 57.27(14) . . . . ?
S1 C12 C13 C14 176.60(14) . . . . ?
S1 C12 C17 C16 -175.95(13) . . . . ?
O1 C7 C8 N1 179.00(12) . . . . ?
O1 C7 C8 C5 1.34(17) . . . . ?
O1 C7 C11 C10 -151.99(13) . . . . ?
O1 C7 C11 C39 -28.91(18) . . . . ?
N1 S1 C12 C13 84.45(14) . . . . ?
N1 S1 C12 C17 -99.75(13) . . . . ?
N1 C9 C10 C11 61.40(15) . . . . ?
N1 C9 C10 C33 -172.42(12) . . . . ?
N1 C9 C25 N2 55.32(17) . . . . ?
N1 C9 C25 C24 -127.44(12) . . . . ?
C1 C2 C3 C4 1.9(3) . . . . ?
S2 N2 C25 C9 -178.69(9) . . . . ?
S2 N2 C25 C24 5.2(2) . . . . ?
S2 C26 C27 C28 173.56(13) . . . . ?
S2 C26 C31 C30 -174.18(12) . . . . ?
O2 S1 N1 C8 57.93(12) . . . . ?
O2 S1 N1 C9 -156.95(10) . . . . ?
O2 S1 C12 C13 -30.51(15) . . . . ?
O2 S1 C12 C17 145.29(12) . . . . ?
N2 S2 C26 C27 138.10(13) . . . . ?
N2 S2 C26 C31 -49.33(14) . . . . ?
C2 C1 C6 O1 179.12(15) . . . . ?
C2 C1 C6 C5 -0.8(3) . . . . ?
C2 C3 C4 C5 -0.1(3) . . . . ?
O3 S1 N1 C8 -174.53(11) . . . . ?
O3 S1 N1 C9 -29.41(11) . . . . ?
O3 S1 C12 C13 -161.42(13) . . . . ?
O3 S1 C12 C17 14.38(14) . . . . ?
C3 C4 C5 C6 -2.0(2) . . . . ?
C3 C4 C5 C8 178.35(18) . . . . ?
O4 C9 C10 C11 -59.85(14) . . . . ?
O4 C9 C10 C33 66.33(15) . . . . ?
O4 C9 C25 N2 175.10(12) . . . . ?
O4 C9 C25 C24 -7.67(14) . . . . ?
O4 C19 C20 C21 179.22(14) . . . . ?
O4 C19 C24 C23 179.63(13) . . . . ?
O4 C19 C24 C25 -1.28(17) . . . . ?
C4 C5 C6 O1 -177.42(13) . . . . ?
C4 C5 C6 C1 2.5(2) . . . . ?
C4 C5 C8 N1 0.3(3) . . . . ?
C4 C5 C8 C7 177.52(19) . . . . ?
O5 S2 N2 C25 51.13(14) . . . . ?
O5 S2 C26 C27 -106.67(14) . . . . ?
O5 S2 C26 C31 65.89(14) . . . . ?
O6 S2 N2 C25 -80.74(13) . . . . ?
O6 S2 C26 C27 22.88(15) . . . . ?
O6 S2 C26 C31 -164.55(12) . . . . ?
C6 O1 C7 C8 0.10(17) . . . . ?
C6 O1 C7 C11 174.22(13) . . . . ?
C6 C1 C2 C3 -1.4(3) . . . . ?
C6 C5 C8 N1 -179.40(15) . . . . ?
C6 C5 C8 C7 -2.18(16) . . . . ?
C7 O1 C6 C1 178.49(15) . . . . ?
C7 O1 C6 C5 -1.61(17) . . . . ?
C7 C11 C39 C40 -63.78(18) . . . . ?
C7 C11 C39 C44 114.56(16) . . . . ?
C8 N1 C9 O4 86.66(14) . . . . ?
C8 N1 C9 C10 -33.58(16) . . . . ?
C8 N1 C9 C25 -156.53(12) . . . . ?
C8 C5 C6 O1 2.36(17) . . . . ?
C8 C5 C6 C1 -177.74(15) . . . . ?
C8 C7 C11 C10 21.1(2) . . . . ?
C8 C7 C11 C39 144.20(15) . . . . ?
C9 N1 C8 C5 177.83(15) . . . . ?
C9 N1 C8 C7 0.93(19) . . . . ?
C9 O4 C19 C20 177.37(14) . . . . ?
C9 O4 C19 C24 -3.86(16) . . . . ?
C9 C10 C11 C7 -51.68(15) . . . . ?
C9 C10 C11 C39 -174.49(11) . . . . ?
C9 C10 C33 C34 -80.44(17) . . . . ?
C9 C10 C33 C38 99.65(16) . . . . ?
C10 C9 C25 N2 -69.19(16) . . . . ?
C10 C9 C25 C24 108.04(13) . . . . ?
C10 C11 C39 C40 54.86(19) . . . . ?
C10 C11 C39 C44 -126.80(15) . . . . ?
C10 C33 C34 C35 178.99(15) . . . . ?
C10 C33 C38 C37 -178.35(15) . . . . ?
C11 C7 C8 N1 5.5(2) . . . . ?
C11 C7 C8 C5 -172.15(14) . . . . ?
C11 C10 C33 C34 44.26(19) . . . . ?
C11 C10 C33 C38 -135.65(14) . . . . ?
C11 C39 C40 C41 178.56(15) . . . . ?
C11 C39 C44 C43 -178.42(15) . . . . ?
C12 S1 N1 C8 -58.62(12) . . . . ?
C12 S1 N1 C9 86.49(11) . . . . ?
C12 C13 C14 C15 -1.2(3) . . . . ?
C13 C12 C17 C16 -0.1(2) . . . . ?
C13 C14 C15 C16 0.7(3) . . . . ?
C13 C14 C15 C18 -177.9(2) . . . . ?
C14 C15 C16 C17 0.0(3) . . . . ?
C15 C16 C17 C12 -0.3(3) . . . . ?
C17 C12 C13 C14 0.9(2) . . . . ?
C18 C15 C16 C17 178.6(2) . . . . ?
C19 O4 C9 N1 128.60(12) . . . . ?
C19 O4 C9 C10 -109.13(12) . . . . ?
C19 O4 C9 C25 6.97(14) . . . . ?
C19 C20 C21 C22 1.4(3) . . . . ?
C19 C24 C25 N2 -178.08(17) . . . . ?
C19 C24 C25 C9 5.53(15) . . . . ?
C20 C19 C24 C23 -1.6(2) . . . . ?
C20 C19 C24 C25 177.49(14) . . . . ?
C20 C21 C22 C23 -2.2(3) . . . . ?
C21 C22 C23 C24 1.1(3) . . . . ?
C22 C23 C24 C19 0.7(2) . . . . ?
C22 C23 C24 C25 -178.06(16) . . . . ?
C23 C24 C25 N2 0.8(3) . . . . ?
C23 C24 C25 C9 -175.58(17) . . . . ?
C24 C19 C20 C21 0.6(2) . . . . ?
C25 C9 C10 C11 -173.40(11) . . . . ?
C25 C9 C10 C33 -47.22(15) . . . . ?
C26 S2 N2 C25 164.14(12) . . . . ?
C26 C27 C28 C29 0.2(3) . . . . ?
C27 C26 C31 C30 -1.8(2) . . . . ?
C27 C28 C29 C30 -0.7(3) . . . . ?
C27 C28 C29 C32 179.15(18) . . . . ?
C28 C29 C30 C31 0.0(3) . . . . ?
C29 C30 C31 C26 1.3(2) . . . . ?
C31 C26 C27 C28 1.1(2) . . . . ?
C32 C29 C30 C31 -179.89(17) . . . . ?
C33 C10 C11 C7 -177.09(12) . . . . ?
C33 C10 C11 C39 60.10(16) . . . . ?
C33 C34 C35 C36 0.0(3) . . . . ?
C34 C33 C38 C37 1.7(2) . . . . ?
C34 C35 C36 C37 0.5(3) . . . . ?
C35 C36 C37 C38 0.2(3) . . . . ?
C36 C37 C38 C33 -1.3(3) . . . . ?
C38 C33 C34 C35 -1.1(2) . . . . ?
C39 C40 C41 C42 -0.3(3) . . . . ?
C40 C39 C44 C43 0.0(2) . . . . ?
C40 C41 C42 C43 0.2(3) . . . . ?
C41 C42 C43 C44 0.0(3) . . . . ?
C42 C43 C44 C39 -0.1(3) . . . . ?
C44 C39 C40 C41 0.2(2) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 172 electrons were 
found in a volume of 518Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1[CH2Cl2] per Asymmetric Unit 
which account for 168 electrons 
per unit cell.
;
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 0.000 0.500 0.000 259.3 85.7 '2 CH2Cl2'
2 0.500 0.000 0.500 259.3 85.7 '2 CH2Cl2'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_231103_fjl_42_1_0m
_database_code_depnum_ccdc_archive 'CCDC 2431597'
loop_
_audit_author_name
_audit_author_address
'Jiale Fan'
;Zhejiang University
China
;
_audit_update_record             
;
2025-03-16 deposited with the CCDC.	2026-04-09 downloaded from the CCDC.
;
_audit_creation_date             2023-11-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H26 N2 O4 S, C4 H8 O2'
_chemical_formula_sum            'C41 H34 N2 O6 S'
_chemical_formula_weight         682.76
_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 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 '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                   7.8835(12)
_cell_length_b                   14.574(2)
_cell_length_c                   16.220(2)
_cell_angle_alpha                108.513(4)
_cell_angle_beta                 90.182(4)
_cell_angle_gamma                98.579(5)
_cell_volume                     1744.8(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6809
_cell_measurement_temperature    250.00
_cell_measurement_theta_max      56.958
_cell_measurement_theta_min      2.817
_shelx_estimated_absorpt_T_max   0.984
_shelx_estimated_absorpt_T_min   0.836
_exptl_absorpt_coefficient_mu    0.807
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.6490
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1169 before and 0.0601 after correction.
The Ratio of minimum to maximum transmission is 0.8640.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_av_unetI/netI     0.0693
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23891
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         57.286
_diffrn_reflns_theta_min         2.817
_diffrn_ambient_temperature      250.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'zju Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           3.57
_diffrn_source_power             0.24957869999999996
_diffrn_source_voltage           69.91
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5180
_reflns_number_total             7126
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.268
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         7126
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0573
_refine_ls_restrained_S_all      1.094
_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)+(0.0794P)²+0.2651P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1438
_refine_ls_wR_factor_ref         0.1551
_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, All O(H) groups
2. Restrained distances
 C40-C41
 1.53 with sigma of 0.01
3.a Secondary CH2 refined with riding coordinates:
 C40(H40A,H40B)
3.b Aromatic/amide H refined with riding coordinates:
 C30(H30), C27(H27), C4(H4), C29(H29), C1(H1), C28(H28), C32(H32), C13(H13),
 C17(H17), C36(H36), C33(H33), C23(H23), C3(H3), C35(H35), C2(H2A), C16(H16),
 C14(H14), C15(H15), C19(H19), C21(H21), C22(H22), C20(H20)
3.c Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C41(H41A,H41B,H41C)
3.d Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_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 0.12946(6) 0.60622(4) 0.26705(3) 0.04014(17) Uani 1 1 d . . . . .
O2 O 0.24151(17) 0.62910(13) 0.03288(9) 0.0499(4) Uani 1 1 d . . . . .
H2 H 0.202725 0.625030 0.079321 0.075 Uiso 1 1 calc R U . . .
O1 O 0.77374(18) 0.54960(11) 0.44965(9) 0.0433(4) Uani 1 1 d . . . . .
O3 O -0.01412(18) 0.65094(13) 0.25433(10) 0.0516(4) Uani 1 1 d . . . . .
O4 O 0.21885(18) 0.64005(12) 0.35057(9) 0.0485(4) Uani 1 1 d . . . . .
N1 N 0.52820(19) 0.51827(12) 0.25487(10) 0.0339(4) Uani 1 1 d . . . . .
N2 N 0.25434(19) 0.61738(13) 0.18691(10) 0.0378(4) Uani 1 1 d . . . . .
C25 C 0.5050(2) 0.62663(14) 0.10915(12) 0.0329(4) Uani 1 1 d . . . . .
C26 C 0.4124(2) 0.62916(15) 0.03532(13) 0.0357(4) Uani 1 1 d . . . . .
C9 C 0.6953(2) 0.67956(15) 0.39793(12) 0.0339(4) Uani 1 1 d . . . . .
C11 C 0.5257(2) 0.61198(14) 0.26164(12) 0.0320(4) Uani 1 1 d . . . . .
C24 C 0.4206(2) 0.62066(14) 0.18725(12) 0.0324(4) Uani 1 1 d . . . . .
C10 C 0.6049(2) 0.69450(14) 0.32939(12) 0.0334(4) Uani 1 1 d . . . . .
C30 C 0.6836(2) 0.62601(16) 0.10406(14) 0.0397(5) Uani 1 1 d . . . . .
H30 H 0.747650 0.624026 0.152269 0.048 Uiso 1 1 calc R U . . .
C12 C 0.7837(2) 0.76130(15) 0.47322(13) 0.0379(5) Uani 1 1 d . . . . .
C8 C 0.6944(2) 0.58303(15) 0.39111(12) 0.0352(4) Uani 1 1 d . . . . .
C7 C 0.6134(2) 0.50525(15) 0.32121(12) 0.0339(4) Uani 1 1 d . . . . .
C18 C 0.5825(2) 0.79465(15) 0.33099(13) 0.0384(5) Uani 1 1 d . . . . .
C27 C 0.4972(3) 0.63089(17) -0.03913(14) 0.0443(5) Uani 1 1 d . . . . .
H27 H 0.435343 0.632510 -0.088140 0.053 Uiso 1 1 calc R U . . .
C5 C 0.7402(3) 0.44808(16) 0.41542(14) 0.0406(5) Uani 1 1 d . . . . .
C6 C 0.6420(2) 0.41661(15) 0.33679(13) 0.0374(5) Uani 1 1 d . . . . .
C4 C 0.7970(3) 0.38495(19) 0.45320(16) 0.0532(6) Uani 1 1 d . . . . .
H4 H 0.863096 0.407837 0.506157 0.064 Uiso 1 1 calc R U . . .
C31 C 0.0676(2) 0.47927(17) 0.23757(13) 0.0401(5) Uani 1 1 d . . . . .
C29 C 0.7651(3) 0.62825(17) 0.03015(15) 0.0452(5) Uani 1 1 d . . . . .
H29 H 0.884317 0.628446 0.028043 0.054 Uiso 1 1 calc R U . . .
C1 C 0.5962(3) 0.31651(16) 0.29337(15) 0.0465(5) Uani 1 1 d . . . . .
H1 H 0.529182 0.293308 0.240703 0.056 Uiso 1 1 calc R U . . .
C28 C 0.6713(3) 0.63024(17) -0.04159(14) 0.0464(5) Uani 1 1 d . . . . .
H28 H 0.727436 0.631146 -0.092440 0.056 Uiso 1 1 calc R U . . .
C32 C -0.0423(3) 0.42979(18) 0.16394(14) 0.0453(5) Uani 1 1 d . . . . .
H32 H -0.086160 0.464669 0.131144 0.054 Uiso 1 1 calc R U . . .
C13 C 0.7245(3) 0.77471(18) 0.55560(14) 0.0499(6) Uani 1 1 d . . . . .
H13 H 0.630040 0.731496 0.563839 0.060 Uiso 1 1 calc R U . . .
C17 C 0.9270(3) 0.82391(17) 0.46238(16) 0.0500(6) Uani 1 1 d . . . . .
H17 H 0.969871 0.815380 0.406881 0.060 Uiso 1 1 calc R U . . .
C36 C 0.1307(3) 0.42800(19) 0.28635(15) 0.0503(6) Uani 1 1 d . . . . .
H36 H 0.204657 0.461245 0.335790 0.060 Uiso 1 1 calc R U . . .
C33 C -0.0854(3) 0.32977(19) 0.14013(16) 0.0507(6) Uani 1 1 d . . . . .
H33 H -0.157850 0.296400 0.090151 0.061 Uiso 1 1 calc R U . . .
C23 C 0.6714(3) 0.84057(18) 0.27734(16) 0.0531(6) Uani 1 1 d . . . . .
H23 H 0.749846 0.808568 0.239486 0.064 Uiso 1 1 calc R U . . .
C3 C 0.7514(3) 0.2864(2) 0.40882(18) 0.0605(7) Uani 1 1 d . . . . .
H3 H 0.787879 0.240652 0.431994 0.073 Uiso 1 1 calc R U . . .
C35 C 0.0840(3) 0.3277(2) 0.26167(17) 0.0590(6) Uani 1 1 d . . . . .
H35 H 0.126195 0.292955 0.295082 0.071 Uiso 1 1 calc R U . . .
C2 C 0.6529(3) 0.25262(18) 0.33063(18) 0.0557(6) Uani 1 1 d . . . . .
H2A H 0.624205 0.184757 0.302479 0.067 Uiso 1 1 calc R U . . .
C34 C -0.0242(3) 0.27664(19) 0.18837(16) 0.0535(6) Uani 1 1 d . . . . .
C16 C 1.0060(3) 0.89902(18) 0.53413(19) 0.0602(7) Uani 1 1 d . . . . .
H16 H 1.103948 0.940713 0.527053 0.072 Uiso 1 1 calc R U . . .
C14 C 0.8030(3) 0.8510(2) 0.62602(16) 0.0610(7) Uani 1 1 d . . . . .
H14 H 0.760179 0.860417 0.681643 0.073 Uiso 1 1 calc R U . . .
C15 C 0.9436(4) 0.91324(19) 0.61480(18) 0.0631(7) Uani 1 1 d . . . . .
H15 H 0.996530 0.965466 0.662629 0.076 Uiso 1 1 calc R U . . .
C19 C 0.4695(3) 0.84441(18) 0.38665(18) 0.0570(6) Uani 1 1 d . . . . .
H19 H 0.408916 0.814949 0.423927 0.068 Uiso 1 1 calc R U . . .
C21 C 0.5315(4) 0.9806(2) 0.3350(2) 0.0748(9) Uani 1 1 d . . . . .
H21 H 0.514058 1.043467 0.336190 0.090 Uiso 1 1 calc R U . . .
C22 C 0.6454(4) 0.9332(2) 0.2791(2) 0.0682(8) Uani 1 1 d . . . . .
H22 H 0.705398 0.963509 0.242317 0.082 Uiso 1 1 calc R U . . .
O6 O 0.2352(4) 0.9673(3) 0.0680(2) 0.1360(11) Uani 1 1 d . . . . .
C20 C 0.4445(4) 0.9370(2) 0.3882(2) 0.0734(8) Uani 1 1 d . . . . .
H20 H 0.366945 0.969761 0.426177 0.088 Uiso 1 1 calc R U . . .
C37 C -0.0755(4) 0.1669(2) 0.1615(2) 0.0787(8) Uani 1 1 d . . . . .
H37A H -0.199600 0.150450 0.153751 0.118 Uiso 1 1 calc R U . . .
H37B H -0.035164 0.143054 0.206210 0.118 Uiso 1 1 calc R U . . .
H37C H -0.024614 0.136676 0.107083 0.118 Uiso 1 1 calc R U . . .
C39 C 0.3263(6) 1.0481(4) 0.0806(4) 0.1227(16) Uani 1 1 d . . . . .
O5 O 0.4214(7) 1.0833(4) 0.1467(3) 0.223(2) Uani 1 1 d . . . . .
C38 C 0.3071(8) 1.0962(4) 0.0146(4) 0.164(2) Uani 1 1 d . . . . .
H38A H 0.250087 1.048438 -0.037978 0.245 Uiso 1 1 calc R U . . .
H38B H 0.419563 1.123677 0.001503 0.245 Uiso 1 1 calc R U . . .
H38C H 0.238933 1.148159 0.036745 0.245 Uiso 1 1 calc R U . . .
C40 C 0.2541(8) 0.9124(5) 0.1270(4) 0.177(3) Uani 1 1 d D . . . .
H40A H 0.328451 0.863494 0.101700 0.213 Uiso 1 1 calc R U . . .
H40B H 0.310882 0.957210 0.181920 0.213 Uiso 1 1 calc R U . . .
C41 C 0.0985(8) 0.8652(5) 0.1444(4) 0.179(2) Uani 1 1 d D . . . .
H41A H 0.050193 0.813355 0.092087 0.268 Uiso 1 1 calc R U . . .
H41B H 0.019545 0.911960 0.163305 0.268 Uiso 1 1 calc R U . . .
H41C H 0.117093 0.837298 0.189979 0.268 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 O3 1.4327(15) . ?
S1 O4 1.4288(15) . ?
S1 N2 1.6673(16) . ?
S1 C31 1.748(2) . ?
O2 H2 0.8300 . ?
O2 C26 1.347(2) . ?
O1 C8 1.383(2) . ?
O1 C5 1.388(3) . ?
N1 C11 1.338(2) . ?
N1 C7 1.345(2) . ?
N2 C24 1.305(2) . ?
C25 C26 1.414(3) . ?
C25 C24 1.454(3) . ?
C25 C30 1.411(3) . ?
C26 C27 1.388(3) . ?
C9 C10 1.409(3) . ?
C9 C12 1.490(3) . ?
C9 C8 1.375(3) . ?
C11 C24 1.510(2) . ?
C11 C10 1.406(3) . ?
C10 C18 1.488(3) . ?
C30 H30 0.9400 . ?
C30 C29 1.369(3) . ?
C12 C13 1.381(3) . ?
C12 C17 1.391(3) . ?
C8 C7 1.393(3) . ?
C7 C6 1.441(3) . ?
C18 C23 1.389(3) . ?
C18 C19 1.384(3) . ?
C27 H27 0.9400 . ?
C27 C28 1.374(3) . ?
C5 C6 1.397(3) . ?
C5 C4 1.379(3) . ?
C6 C1 1.394(3) . ?
C4 H4 0.9400 . ?
C4 C3 1.378(4) . ?
C31 C32 1.399(3) . ?
C31 C36 1.384(3) . ?
C29 H29 0.9400 . ?
C29 C28 1.387(3) . ?
C1 H1 0.9400 . ?
C1 C2 1.383(3) . ?
C28 H28 0.9400 . ?
C32 H32 0.9400 . ?
C32 C33 1.372(3) . ?
C13 H13 0.9400 . ?
C13 C14 1.381(3) . ?
C17 H17 0.9400 . ?
C17 C16 1.387(3) . ?
C36 H36 0.9400 . ?
C36 C35 1.379(4) . ?
C33 H33 0.9400 . ?
C33 C34 1.392(3) . ?
C23 H23 0.9400 . ?
C23 C22 1.386(4) . ?
C3 H3 0.9400 . ?
C3 C2 1.392(4) . ?
C35 H35 0.9400 . ?
C35 C34 1.392(4) . ?
C2 H2A 0.9400 . ?
C34 C37 1.508(4) . ?
C16 H16 0.9400 . ?
C16 C15 1.364(4) . ?
C14 H14 0.9400 . ?
C14 C15 1.375(4) . ?
C15 H15 0.9400 . ?
C19 H19 0.9400 . ?
C19 C20 1.386(4) . ?
C21 H21 0.9400 . ?
C21 C22 1.377(4) . ?
C21 C20 1.357(4) . ?
C22 H22 0.9400 . ?
O6 C39 1.240(5) . ?
O6 C40 1.449(6) . ?
C20 H20 0.9400 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 H37C 0.9700 . ?
C39 O5 1.227(6) . ?
C39 C38 1.473(7) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 H38C 0.9700 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 C41 1.390(6) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 H41C 0.9700 . ?

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
O3 S1 N2 102.88(9) . . ?
O3 S1 C31 109.71(10) . . ?
O4 S1 O3 118.73(10) . . ?
O4 S1 N2 113.35(8) . . ?
O4 S1 C31 108.66(10) . . ?
N2 S1 C31 102.18(9) . . ?
C26 O2 H2 109.5 . . ?
C8 O1 C5 105.38(15) . . ?
C11 N1 C7 114.69(16) . . ?
C24 N2 S1 125.96(14) . . ?
C26 C25 C24 121.94(16) . . ?
C30 C25 C26 117.97(17) . . ?
C30 C25 C24 120.05(17) . . ?
O2 C26 C25 122.86(17) . . ?
O2 C26 C27 117.16(17) . . ?
C27 C26 C25 119.98(17) . . ?
C10 C9 C12 123.20(18) . . ?
C8 C9 C10 114.93(18) . . ?
C8 C9 C12 121.86(17) . . ?
N1 C11 C24 111.62(16) . . ?
N1 C11 C10 126.13(17) . . ?
C10 C11 C24 122.23(17) . . ?
N2 C24 C25 117.37(16) . . ?
N2 C24 C11 123.33(16) . . ?
C25 C24 C11 119.17(15) . . ?
C9 C10 C18 121.26(18) . . ?
C11 C10 C9 118.45(18) . . ?
C11 C10 C18 120.16(17) . . ?
C25 C30 H30 119.4 . . ?
C29 C30 C25 121.17(18) . . ?
C29 C30 H30 119.4 . . ?
C13 C12 C9 119.74(19) . . ?
C13 C12 C17 119.1(2) . . ?
C17 C12 C9 121.17(19) . . ?
O1 C8 C7 111.11(17) . . ?
C9 C8 O1 125.88(18) . . ?
C9 C8 C7 122.99(17) . . ?
N1 C7 C8 122.80(18) . . ?
N1 C7 C6 130.54(19) . . ?
C8 C7 C6 106.66(17) . . ?
C23 C18 C10 121.9(2) . . ?
C19 C18 C10 119.94(19) . . ?
C19 C18 C23 118.2(2) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.36(19) . . ?
C28 C27 H27 119.8 . . ?
O1 C5 C6 111.79(16) . . ?
C4 C5 O1 124.8(2) . . ?
C4 C5 C6 123.4(2) . . ?
C5 C6 C7 105.05(18) . . ?
C1 C6 C7 135.51(19) . . ?
C1 C6 C5 119.44(19) . . ?
C5 C4 H4 121.9 . . ?
C3 C4 C5 116.1(2) . . ?
C3 C4 H4 121.9 . . ?
C32 C31 S1 119.96(17) . . ?
C36 C31 S1 119.67(17) . . ?
C36 C31 C32 120.4(2) . . ?
C30 C29 H29 120.1 . . ?
C30 C29 C28 119.81(18) . . ?
C28 C29 H29 120.1 . . ?
C6 C1 H1 121.2 . . ?
C2 C1 C6 117.6(2) . . ?
C2 C1 H1 121.2 . . ?
C27 C28 C29 120.71(19) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 H28 119.6 . . ?
C31 C32 H32 120.4 . . ?
C33 C32 C31 119.2(2) . . ?
C33 C32 H32 120.4 . . ?
C12 C13 H13 119.7 . . ?
C12 C13 C14 120.6(2) . . ?
C14 C13 H13 119.7 . . ?
C12 C17 H17 120.3 . . ?
C16 C17 C12 119.5(2) . . ?
C16 C17 H17 120.3 . . ?
C31 C36 H36 120.3 . . ?
C35 C36 C31 119.3(2) . . ?
C35 C36 H36 120.3 . . ?
C32 C33 H33 119.3 . . ?
C32 C33 C34 121.5(2) . . ?
C34 C33 H33 119.3 . . ?
C18 C23 H23 119.7 . . ?
C22 C23 C18 120.6(2) . . ?
C22 C23 H23 119.7 . . ?
C4 C3 H3 119.1 . . ?
C4 C3 C2 121.9(2) . . ?
C2 C3 H3 119.1 . . ?
C36 C35 H35 119.3 . . ?
C36 C35 C34 121.5(2) . . ?
C34 C35 H35 119.3 . . ?
C1 C2 C3 121.6(2) . . ?
C1 C2 H2A 119.2 . . ?
C3 C2 H2A 119.2 . . ?
C33 C34 C37 120.4(2) . . ?
C35 C34 C33 118.2(2) . . ?
C35 C34 C37 121.5(2) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 C17 120.9(2) . . ?
C15 C16 H16 119.5 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.0(2) . . ?
C15 C14 H14 120.0 . . ?
C16 C15 C14 119.8(2) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C18 C19 H19 119.5 . . ?
C18 C19 C20 120.9(2) . . ?
C20 C19 H19 119.5 . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.2(3) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 C23 119.9(3) . . ?
C21 C22 H22 120.0 . . ?
C39 O6 C40 119.6(5) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.2(3) . . ?
C21 C20 H20 119.9 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O6 C39 C38 116.2(5) . . ?
O5 C39 O6 119.0(6) . . ?
O5 C39 C38 124.8(6) . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
C39 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O6 C40 H40A 109.0 . . ?
O6 C40 H40B 109.0 . . ?
H40A C40 H40B 107.8 . . ?
C41 C40 O6 113.1(5) . . ?
C41 C40 H40A 109.0 . . ?
C41 C40 H40B 109.0 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 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 N2 C24 C25 177.55(14) . . . . ?
S1 N2 C24 C11 1.6(3) . . . . ?
S1 C31 C32 C33 178.01(16) . . . . ?
S1 C31 C36 C35 -178.73(17) . . . . ?
O2 C26 C27 C28 -179.5(2) . . . . ?
O1 C8 C7 N1 -179.37(16) . . . . ?
O1 C8 C7 C6 0.5(2) . . . . ?
O1 C5 C6 C7 0.2(2) . . . . ?
O1 C5 C6 C1 -179.91(17) . . . . ?
O1 C5 C4 C3 -179.5(2) . . . . ?
O3 S1 N2 C24 154.00(18) . . . . ?
O3 S1 C31 C32 39.98(18) . . . . ?
O3 S1 C31 C36 -141.33(17) . . . . ?
O4 S1 N2 C24 24.5(2) . . . . ?
O4 S1 C31 C32 171.27(15) . . . . ?
O4 S1 C31 C36 -10.0(2) . . . . ?
N1 C11 C24 N2 84.8(2) . . . . ?
N1 C11 C24 C25 -91.0(2) . . . . ?
N1 C11 C10 C9 -0.5(3) . . . . ?
N1 C11 C10 C18 -176.34(17) . . . . ?
N1 C7 C6 C5 179.44(19) . . . . ?
N1 C7 C6 C1 -0.5(4) . . . . ?
N2 S1 C31 C32 -68.66(17) . . . . ?
N2 S1 C31 C36 110.03(17) . . . . ?
C25 C26 C27 C28 -0.1(3) . . . . ?
C25 C30 C29 C28 -0.6(3) . . . . ?
C26 C25 C24 N2 0.2(3) . . . . ?
C26 C25 C24 C11 176.28(18) . . . . ?
C26 C25 C30 C29 0.3(3) . . . . ?
C26 C27 C28 C29 -0.3(4) . . . . ?
C9 C10 C18 C23 107.3(2) . . . . ?
C9 C10 C18 C19 -73.2(3) . . . . ?
C9 C12 C13 C14 -178.9(2) . . . . ?
C9 C12 C17 C16 -179.8(2) . . . . ?
C9 C8 C7 N1 -0.5(3) . . . . ?
C9 C8 C7 C6 179.36(17) . . . . ?
C11 N1 C7 C8 -0.7(3) . . . . ?
C11 N1 C7 C6 179.52(18) . . . . ?
C11 C10 C18 C23 -77.0(2) . . . . ?
C11 C10 C18 C19 102.5(2) . . . . ?
C24 C25 C26 O2 2.0(3) . . . . ?
C24 C25 C26 C27 -177.40(19) . . . . ?
C24 C25 C30 C29 177.79(19) . . . . ?
C24 C11 C10 C9 177.68(16) . . . . ?
C24 C11 C10 C18 1.8(3) . . . . ?
C10 C9 C12 C13 113.7(2) . . . . ?
C10 C9 C12 C17 -67.3(3) . . . . ?
C10 C9 C8 O1 179.85(17) . . . . ?
C10 C9 C8 C7 1.1(3) . . . . ?
C10 C11 C24 N2 -93.6(2) . . . . ?
C10 C11 C24 C25 90.6(2) . . . . ?
C10 C18 C23 C22 178.8(2) . . . . ?
C10 C18 C19 C20 -178.9(2) . . . . ?
C30 C25 C26 O2 179.41(19) . . . . ?
C30 C25 C26 C27 0.0(3) . . . . ?
C30 C25 C24 N2 -177.19(19) . . . . ?
C30 C25 C24 C11 -1.1(3) . . . . ?
C30 C29 C28 C27 0.6(3) . . . . ?
C12 C9 C10 C11 -179.81(17) . . . . ?
C12 C9 C10 C18 -4.0(3) . . . . ?
C12 C9 C8 O1 -1.0(3) . . . . ?
C12 C9 C8 C7 -179.71(18) . . . . ?
C12 C13 C14 C15 -1.4(4) . . . . ?
C12 C17 C16 C15 -1.0(4) . . . . ?
C8 O1 C5 C6 0.1(2) . . . . ?
C8 O1 C5 C4 179.6(2) . . . . ?
C8 C9 C10 C11 -0.7(3) . . . . ?
C8 C9 C10 C18 175.12(17) . . . . ?
C8 C9 C12 C13 -65.4(3) . . . . ?
C8 C9 C12 C17 113.7(2) . . . . ?
C8 C7 C6 C5 -0.4(2) . . . . ?
C8 C7 C6 C1 179.7(2) . . . . ?
C7 N1 C11 C24 -177.17(15) . . . . ?
C7 N1 C11 C10 1.2(3) . . . . ?
C7 C6 C1 C2 179.2(2) . . . . ?
C18 C23 C22 C21 0.5(4) . . . . ?
C18 C19 C20 C21 -0.3(4) . . . . ?
C5 O1 C8 C9 -179.20(18) . . . . ?
C5 O1 C8 C7 -0.4(2) . . . . ?
C5 C6 C1 C2 -0.7(3) . . . . ?
C5 C4 C3 C2 -0.3(3) . . . . ?
C6 C5 C4 C3 -0.1(3) . . . . ?
C6 C1 C2 C3 0.3(3) . . . . ?
C4 C5 C6 C7 -179.3(2) . . . . ?
C4 C5 C6 C1 0.6(3) . . . . ?
C4 C3 C2 C1 0.2(4) . . . . ?
C31 S1 N2 C24 -92.21(19) . . . . ?
C31 C32 C33 C34 1.0(3) . . . . ?
C31 C36 C35 C34 0.5(4) . . . . ?
C32 C31 C36 C35 0.0(3) . . . . ?
C32 C33 C34 C35 -0.5(3) . . . . ?
C32 C33 C34 C37 179.2(2) . . . . ?
C13 C12 C17 C16 -0.8(3) . . . . ?
C13 C14 C15 C16 -0.4(4) . . . . ?
C17 C12 C13 C14 2.0(3) . . . . ?
C17 C16 C15 C14 1.7(4) . . . . ?
C36 C31 C32 C33 -0.7(3) . . . . ?
C36 C35 C34 C33 -0.2(4) . . . . ?
C36 C35 C34 C37 -179.9(2) . . . . ?
C23 C18 C19 C20 0.6(4) . . . . ?
C19 C18 C23 C22 -0.8(3) . . . . ?
C22 C21 C20 C19 0.0(5) . . . . ?
C20 C21 C22 C23 -0.1(4) . . . . ?
C39 O6 C40 C41 141.0(6) . . . . ?
C40 O6 C39 O5 -5.5(8) . . . . ?
C40 O6 C39 C38 176.2(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
