# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2025

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

data_tx16962e_auto_pl
_database_code_depnum_ccdc_archive 'CCDC 2428822'
loop_
_audit_author_name
_audit_author_address
'Dan Liu'
;Institute of Chemistry Chinese Academy of Sciences
China
;
_audit_update_record             
;
2025-03-04 deposited with the CCDC.	2025-05-22 downloaded from the CCDC.
;
_audit_creation_date             2024-12-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H30 N2 O6 S'
_chemical_formula_sum            'C36 H30 N2 O6 S'
_chemical_formula_weight         618.68
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   28.8789(17)
_cell_length_b                   7.3439(4)
_cell_length_c                   41.767(2)
_cell_angle_alpha                90
_cell_angle_beta                 100.278(5)
_cell_angle_gamma                90
_cell_volume                     8716.0(8)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    6245
_cell_measurement_temperature    170.15
_cell_measurement_theta_max      75.4920
_cell_measurement_theta_min      3.0870
_shelx_estimated_absorpt_T_max   0.870
_shelx_estimated_absorpt_T_min   0.763
_exptl_absorpt_coefficient_mu    1.431
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80914
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'CrysAlisPro 1.1171.42.96a (Rigaku Oxford Diffraction, 2023)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3888
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1250
_diffrn_reflns_av_unetI/netI     0.0789
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            44809
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.990
_diffrn_reflns_theta_min         3.110
_diffrn_ambient_temperature      170.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5049
_reflns_number_total             8874
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.818
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.139
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     612
_refine_ls_number_reflns         8874
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1564
_refine_ls_R_factor_gt           0.0973
_refine_ls_restrained_S_all      1.044
_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)+(0.1561P)²+33.5109P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2590
_refine_ls_wR_factor_ref         0.3121
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C48(H48A,H48B), C49(H49A,H49B), C50(H50A,H50B), C63(H63A,H63B), C64(H64A,
 H64B), C65(H65A,H65B), C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B)
2.b Aromatic/amide H refined with riding coordinates:
 C25(H25), C27(H27), C28(H28), C33(H33), C34(H34), C36(H36), C38(H38),
 C39(H39), C45(H45), C54(H54), C55(H55), C57(H57), C3(H3), C4(H4), C6(H6),
 C10(H10), C11(H11), C12(H12)
2.c Idealised Me refined as rotating group:
 C51(H51A,H51B,H51C), C66(H66A,H66B,H66C), C23(H23A,H23B,H23C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
S32 S 0.07816(4) 0.33234(16) 0.00597(3) 0.0367(3) Uani 1 1 d . . . . .
O46 O -0.16086(16) 0.5243(7) -0.11171(10) 0.0659(13) Uani 1 1 d . . . . .
O47 O -0.18454(15) 0.1053(6) -0.19332(9) 0.0577(11) Uani 1 1 d . . . . .
O61 O 0.35962(14) 0.1219(5) 0.19084(9) 0.0511(10) Uani 1 1 d . . . . .
O62 O 0.32230(14) 0.5639(6) 0.11319(9) 0.0517(10) Uani 1 1 d . . . . .
O67 O 0.10181(13) 0.4474(5) -0.01405(8) 0.0415(8) Uani 1 1 d . . . . .
O68 O 0.05231(13) 0.4227(5) 0.02776(8) 0.0455(9) Uani 1 1 d . . . . .
N42 N -0.18010(16) 0.3465(6) -0.15753(9) 0.0429(10) Uani 1 1 d . . . . .
N60 N 0.34916(15) 0.3721(6) 0.15669(9) 0.0399(10) Uani 1 1 d . . . . .
C24 C 0.11750(17) 0.1677(7) 0.02683(10) 0.0350(10) Uani 1 1 d . . . . .
C25 C 0.15408(17) 0.2025(7) 0.05200(11) 0.0371(11) Uani 1 1 d . . . . .
H25 H 0.159784 0.321644 0.060645 0.045 Uiso 1 1 calc R U . . .
C26 C 0.18274(18) 0.0546(7) 0.06445(11) 0.0364(11) Uani 1 1 d . . . . .
C27 C 0.17317(19) -0.1172(7) 0.05072(12) 0.0407(12) Uani 1 1 d . . . . .
H27 H 0.193131 -0.216022 0.058770 0.049 Uiso 1 1 calc R U . . .
C28 C 0.13531(19) -0.1493(7) 0.02556(11) 0.0413(12) Uani 1 1 d . . . . .
H28 H 0.129312 -0.268268 0.016892 0.050 Uiso 1 1 calc R U . . .
C29 C 0.10652(17) -0.0047(7) 0.01338(10) 0.0340(10) Uani 1 1 d . . . . .
C30 C 0.06516(18) -0.0038(7) -0.01315(11) 0.0362(11) Uani 1 1 d . . . . .
C31 C 0.04483(18) 0.1653(7) -0.01919(11) 0.0361(11) Uani 1 1 d . . . . .
C33 C 0.04616(19) -0.1501(7) -0.03181(11) 0.0384(11) Uani 1 1 d . . . . .
H33 H 0.059222 -0.268483 -0.027888 0.046 Uiso 1 1 calc R U . . .
C34 C 0.00743(19) -0.1210(7) -0.05655(11) 0.0408(12) Uani 1 1 d . . . . .
H34 H -0.005722 -0.221076 -0.069464 0.049 Uiso 1 1 calc R U . . .
C35 C -0.01246(18) 0.0519(7) -0.06275(11) 0.0362(11) Uani 1 1 d . . . . .
C36 C 0.00641(18) 0.1995(7) -0.04346(11) 0.0355(10) Uani 1 1 d . . . . .
H36 H -0.006610 0.318218 -0.046882 0.043 Uiso 1 1 calc R U . . .
C37 C -0.05248(18) 0.0800(7) -0.09064(11) 0.0360(11) Uani 1 1 d . . . . .
C38 C -0.0609(2) -0.0503(7) -0.11601(11) 0.0431(12) Uani 1 1 d . . . . .
H38 H -0.041257 -0.154622 -0.114926 0.052 Uiso 1 1 calc R U . . .
C39 C -0.0974(2) -0.0293(8) -0.14253(12) 0.0480(13) Uani 1 1 d . . . . .
H39 H -0.102846 -0.117923 -0.159354 0.058 Uiso 1 1 calc R U . . .
C40 C -0.12494(18) 0.1210(7) -0.14364(11) 0.0398(11) Uani 1 1 d . . . . .
C41 C -0.16598(19) 0.1792(8) -0.16860(11) 0.0427(12) Uani 1 1 d . . . . .
C43 C -0.1537(2) 0.3929(8) -0.12711(12) 0.0449(13) Uani 1 1 d . . . . .
C44 C -0.11734(18) 0.2500(7) -0.11907(11) 0.0400(11) Uani 1 1 d . . . . .
C45 C -0.08176(18) 0.2324(7) -0.09251(11) 0.0396(11) Uani 1 1 d . . . . .
H45 H -0.077228 0.321934 -0.075830 0.048 Uiso 1 1 calc R U . . .
C48 C -0.2221(2) 0.4465(9) -0.17292(13) 0.0497(14) Uani 1 1 d . . . . .
H48A H -0.241864 0.471277 -0.156358 0.060 Uiso 1 1 calc R U . . .
H48B H -0.240502 0.368462 -0.189903 0.060 Uiso 1 1 calc R U . . .
C49 C -0.2117(2) 0.6224(9) -0.18803(16) 0.0623(17) Uani 1 1 d . . . . .
H49A H -0.192395 0.698495 -0.171138 0.075 Uiso 1 1 calc R U . . .
H49B H -0.241726 0.687241 -0.195434 0.075 Uiso 1 1 calc R U . . .
C50 C -0.1864(3) 0.6052(12) -0.2163(2) 0.083(2) Uani 1 1 d . . . . .
H50A H -0.156837 0.536560 -0.209165 0.099 Uiso 1 1 calc R U . . .
H50B H -0.177804 0.728428 -0.222828 0.099 Uiso 1 1 calc R U . . .
C51 C -0.2154(3) 0.5084(12) -0.24630(17) 0.081(2) Uani 1 1 d . . . . .
H51A H -0.246292 0.566470 -0.251985 0.121 Uiso 1 1 calc R U . . .
H51B H -0.219419 0.379771 -0.241173 0.121 Uiso 1 1 calc R U . . .
H51C H -0.198704 0.517675 -0.264724 0.121 Uiso 1 1 calc R U . . .
C52 C 0.33849(18) 0.2009(7) 0.16695(11) 0.0380(11) Uani 1 1 d . . . . .
C53 C 0.29757(18) 0.1346(7) 0.14286(11) 0.0381(11) Uani 1 1 d . . . . .
C54 C 0.2739(2) -0.0292(7) 0.14042(12) 0.0454(13) Uani 1 1 d . . . . .
H54 H 0.282346 -0.122532 0.156130 0.054 Uiso 1 1 calc R U . . .
C55 C 0.2374(2) -0.0532(8) 0.11425(12) 0.0437(12) Uani 1 1 d . . . . .
H55 H 0.221513 -0.166901 0.111637 0.052 Uiso 1 1 calc R U . . .
C56 C 0.22327(18) 0.0869(7) 0.09138(11) 0.0372(11) Uani 1 1 d . . . . .
C57 C 0.24776(18) 0.2510(7) 0.09442(10) 0.0375(11) Uani 1 1 d . . . . .
H57 H 0.239014 0.346933 0.079287 0.045 Uiso 1 1 calc R U . . .
C58 C 0.28518(18) 0.2715(7) 0.12000(11) 0.0366(11) Uani 1 1 d . . . . .
C59 C 0.31930(19) 0.4235(7) 0.12811(11) 0.0391(11) Uani 1 1 d . . . . .
C63 C 0.3891(2) 0.4835(8) 0.17252(13) 0.0458(13) Uani 1 1 d . . . . .
H63A H 0.405676 0.532697 0.155601 0.055 Uiso 1 1 calc R U . . .
H63B H 0.411472 0.404446 0.186987 0.055 Uiso 1 1 calc R U . . .
C64 C 0.3752(2) 0.6393(8) 0.19217(13) 0.0524(14) Uani 1 1 d . . . . .
H64A H 0.352698 0.717653 0.177641 0.063 Uiso 1 1 calc R U . . .
H64B H 0.403518 0.713292 0.200224 0.063 Uiso 1 1 calc R U . . .
C65 C 0.3529(2) 0.5839(10) 0.22108(15) 0.0603(16) Uani 1 1 d . . . . .
H65A H 0.341032 0.694428 0.230523 0.072 Uiso 1 1 calc R U . . .
H65B H 0.325566 0.504169 0.213287 0.072 Uiso 1 1 calc R U . . .
C66 C 0.3862(3) 0.4851(10) 0.24754(14) 0.0656(18) Uani 1 1 d . . . . .
H66A H 0.370208 0.460002 0.265876 0.098 Uiso 1 1 calc R U . . .
H66B H 0.413922 0.561282 0.254944 0.098 Uiso 1 1 calc R U . . .
H66C H 0.396081 0.370106 0.238928 0.098 Uiso 1 1 calc R U . . .
S16 S 0.250000 0.3466(2) 0.000000 0.0352(4) Uani 1 2 d S T P . .
O17 O 0.27468(12) 0.4513(5) -0.02103(8) 0.0404(8) Uani 1 1 d . . . . .
O18 O 0.52130(14) 0.1211(6) 0.19225(8) 0.0504(10) Uani 1 1 d . . . . .
O19 O 0.49282(14) 0.5488(5) 0.11151(9) 0.0518(10) Uani 1 1 d . . . . .
N9 N 0.51552(15) 0.3641(6) 0.15635(9) 0.0393(10) Uani 1 1 d . . . . .
C1 C 0.50233(19) 0.1969(7) 0.16753(11) 0.0405(12) Uani 1 1 d . . . . .
C2 C 0.46140(18) 0.1351(7) 0.14323(11) 0.0364(11) Uani 1 1 d . . . . .
C3 C 0.43384(19) -0.0180(7) 0.14212(11) 0.0408(12) Uani 1 1 d . . . . .
H3 H 0.439940 -0.107280 0.158799 0.049 Uiso 1 1 calc R U . . .
C4 C 0.39684(18) -0.0398(7) 0.11609(11) 0.0383(11) Uani 1 1 d . . . . .
H4 H 0.377461 -0.144948 0.115140 0.046 Uiso 1 1 calc R U . . .
C5 C 0.38762(18) 0.0905(7) 0.09124(10) 0.0343(10) Uani 1 1 d . . . . .
C6 C 0.41557(17) 0.2466(7) 0.09265(10) 0.0352(10) Uani 1 1 d . . . . .
H6 H 0.409660 0.337051 0.076164 0.042 Uiso 1 1 calc R U . . .
C7 C 0.45211(18) 0.2654(7) 0.11878(10) 0.0361(11) Uani 1 1 d . . . . .
C8 C 0.48770(19) 0.4125(7) 0.12685(12) 0.0412(12) Uani 1 1 d . . . . .
C10 C 0.32414(17) 0.2136(7) 0.04741(10) 0.0342(10) Uani 1 1 d . . . . .
H10 H 0.333920 0.334468 0.053268 0.041 Uiso 1 1 calc R U . . .
C11 C 0.33141(18) -0.1118(7) 0.05461(11) 0.0384(11) Uani 1 1 d . . . . .
H11 H 0.347073 -0.213498 0.065718 0.046 Uiso 1 1 calc R U . . .
C12 C 0.29327(19) -0.1416(7) 0.02966(11) 0.0408(12) Uani 1 1 d . . . . .
H12 H 0.283047 -0.262145 0.023933 0.049 Uiso 1 1 calc R U . . .
C13 C 0.34730(17) 0.0635(7) 0.06376(10) 0.0342(10) Uani 1 1 d . . . . .
C14 C 0.27040(17) 0.0054(7) 0.01329(10) 0.0345(10) Uani 1 1 d . . . . .
C15 C 0.28644(17) 0.1803(7) 0.02236(10) 0.0359(10) Uani 1 1 d . . . . .
C20 C 0.55530(19) 0.4743(8) 0.17262(12) 0.0442(12) Uani 1 1 d . . . . .
H20A H 0.572908 0.520918 0.156061 0.053 Uiso 1 1 calc R U . . .
H20B H 0.576857 0.395510 0.187733 0.053 Uiso 1 1 calc R U . . .
C21 C 0.5405(2) 0.6333(8) 0.19144(13) 0.0511(14) Uani 1 1 d . . . . .
H21A H 0.517937 0.708837 0.176411 0.061 Uiso 1 1 calc R U . . .
H21B H 0.568528 0.709377 0.199313 0.061 Uiso 1 1 calc R U . . .
C22 C 0.5179(2) 0.5812(10) 0.22051(15) 0.0593(16) Uani 1 1 d . . . . .
H22A H 0.505313 0.692466 0.229262 0.071 Uiso 1 1 calc R U . . .
H22B H 0.491017 0.498706 0.212993 0.071 Uiso 1 1 calc R U . . .
C23 C 0.5517(3) 0.4879(10) 0.24776(15) 0.0667(18) Uani 1 1 d . . . . .
H23A H 0.581049 0.557927 0.252576 0.100 Uiso 1 1 calc R U . . .
H23B H 0.558560 0.364628 0.240923 0.100 Uiso 1 1 calc R U . . .
H23C H 0.537379 0.481300 0.267285 0.100 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
S32 O67 1.444(4) . ?
S32 O68 1.438(4) . ?
S32 C24 1.777(5) . ?
S32 C31 1.782(5) . ?
O46 C43 1.197(7) . ?
O47 C41 1.204(6) . ?
O61 C52 1.219(6) . ?
O62 C59 1.216(6) . ?
N42 C41 1.398(7) . ?
N42 C43 1.402(6) . ?
N42 C48 1.464(7) . ?
N60 C52 1.381(7) . ?
N60 C59 1.394(6) . ?
N60 C63 1.471(7) . ?
C24 C25 1.375(6) . ?
C24 C29 1.398(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.407(7) . ?
C26 C27 1.394(7) . ?
C26 C56 1.491(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.394(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.388(7) . ?
C29 C30 1.477(7) . ?
C30 C31 1.378(7) . ?
C30 C33 1.382(7) . ?
C31 C36 1.386(7) . ?
C33 H33 0.9500 . ?
C33 C34 1.397(7) . ?
C34 H34 0.9500 . ?
C34 C35 1.398(7) . ?
C35 C36 1.402(7) . ?
C35 C37 1.502(7) . ?
C36 H36 0.9500 . ?
C37 C38 1.416(7) . ?
C37 C45 1.396(7) . ?
C38 H38 0.9500 . ?
C38 C39 1.394(7) . ?
C39 H39 0.9500 . ?
C39 C40 1.356(8) . ?
C40 C41 1.495(7) . ?
C40 C44 1.385(7) . ?
C43 C44 1.481(8) . ?
C44 C45 1.377(7) . ?
C45 H45 0.9500 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.491(9) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.499(11) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.550(12) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.490(6) . ?
C53 C54 1.378(7) . ?
C53 C58 1.389(7) . ?
C54 H54 0.9500 . ?
C54 C55 1.388(7) . ?
C55 H55 0.9500 . ?
C55 C56 1.414(7) . ?
C56 C57 1.392(7) . ?
C57 H57 0.9500 . ?
C57 C58 1.385(6) . ?
C58 C59 1.487(7) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.504(8) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.522(9) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.515(9) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
S16 O17 1.447(3) 2 ?
S16 O17 1.447(3) . ?
S16 C15 1.766(5) 2 ?
S16 C15 1.766(5) . ?
O18 C1 1.214(6) . ?
O19 C8 1.212(6) . ?
N9 C1 1.391(7) . ?
N9 C8 1.392(6) . ?
N9 C20 1.469(7) . ?
C1 C2 1.485(7) . ?
C2 C3 1.374(7) . ?
C2 C7 1.390(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.391(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.402(6) . ?
C5 C6 1.397(7) . ?
C5 C13 1.495(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.383(6) . ?
C7 C8 1.488(7) . ?
C10 H10 0.9500 . ?
C10 C13 1.403(7) . ?
C10 C15 1.391(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.392(7) . ?
C11 C13 1.397(7) . ?
C12 H12 0.9500 . ?
C12 C14 1.382(7) . ?
C14 C14 1.468(9) 2 ?
C14 C15 1.395(7) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.512(8) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.527(9) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.524(9) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 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
O67 S32 C24 110.8(2) . . ?
O67 S32 C31 108.8(2) . . ?
O68 S32 O67 116.7(2) . . ?
O68 S32 C24 111.2(2) . . ?
O68 S32 C31 113.8(2) . . ?
C24 S32 C31 93.0(2) . . ?
C41 N42 C43 111.7(4) . . ?
C41 N42 C48 124.3(4) . . ?
C43 N42 C48 123.3(4) . . ?
C52 N60 C59 112.0(4) . . ?
C52 N60 C63 124.6(4) . . ?
C59 N60 C63 123.4(4) . . ?
C25 C24 S32 125.8(4) . . ?
C25 C24 C29 124.3(5) . . ?
C29 C24 S32 109.9(3) . . ?
C24 C25 H25 121.3 . . ?
C24 C25 C26 117.4(5) . . ?
C26 C25 H25 121.3 . . ?
C25 C26 C56 119.2(4) . . ?
C27 C26 C25 119.1(4) . . ?
C27 C26 C56 121.7(5) . . ?
C26 C27 H27 118.9 . . ?
C26 C27 C28 122.3(5) . . ?
C28 C27 H27 118.9 . . ?
C27 C28 H28 120.5 . . ?
C29 C28 C27 119.0(5) . . ?
C29 C28 H28 120.5 . . ?
C24 C29 C30 113.1(4) . . ?
C28 C29 C24 117.8(4) . . ?
C28 C29 C30 129.0(5) . . ?
C31 C30 C29 113.7(4) . . ?
C31 C30 C33 119.0(4) . . ?
C33 C30 C29 127.3(5) . . ?
C30 C31 S32 110.2(4) . . ?
C30 C31 C36 123.8(4) . . ?
C36 C31 S32 125.8(4) . . ?
C30 C33 H33 120.6 . . ?
C30 C33 C34 118.9(5) . . ?
C34 C33 H33 120.6 . . ?
C33 C34 H34 119.2 . . ?
C33 C34 C35 121.6(5) . . ?
C35 C34 H34 119.2 . . ?
C34 C35 C36 119.4(4) . . ?
C34 C35 C37 120.2(4) . . ?
C36 C35 C37 120.4(4) . . ?
C31 C36 C35 117.3(4) . . ?
C31 C36 H36 121.3 . . ?
C35 C36 H36 121.3 . . ?
C38 C37 C35 119.6(5) . . ?
C45 C37 C35 121.9(4) . . ?
C45 C37 C38 118.6(4) . . ?
C37 C38 H38 119.2 . . ?
C39 C38 C37 121.6(5) . . ?
C39 C38 H38 119.2 . . ?
C38 C39 H39 120.9 . . ?
C40 C39 C38 118.2(5) . . ?
C40 C39 H39 120.9 . . ?
C39 C40 C41 130.1(5) . . ?
C39 C40 C44 121.1(5) . . ?
C44 C40 C41 108.8(5) . . ?
O47 C41 N42 124.6(5) . . ?
O47 C41 C40 130.2(5) . . ?
N42 C41 C40 105.2(4) . . ?
O46 C43 N42 124.4(5) . . ?
O46 C43 C44 129.2(5) . . ?
N42 C43 C44 106.4(4) . . ?
C40 C44 C43 107.7(4) . . ?
C45 C44 C40 122.0(5) . . ?
C45 C44 C43 130.3(5) . . ?
C37 C45 H45 120.7 . . ?
C44 C45 C37 118.5(5) . . ?
C44 C45 H45 120.7 . . ?
N42 C48 H48A 108.7 . . ?
N42 C48 H48B 108.7 . . ?
N42 C48 C49 114.0(5) . . ?
H48A C48 H48B 107.6 . . ?
C49 C48 H48A 108.7 . . ?
C49 C48 H48B 108.7 . . ?
C48 C49 H49A 108.5 . . ?
C48 C49 H49B 108.5 . . ?
C48 C49 C50 115.0(6) . . ?
H49A C49 H49B 107.5 . . ?
C50 C49 H49A 108.5 . . ?
C50 C49 H49B 108.5 . . ?
C49 C50 H50A 108.8 . . ?
C49 C50 H50B 108.8 . . ?
C49 C50 C51 114.0(6) . . ?
H50A C50 H50B 107.6 . . ?
C51 C50 H50A 108.8 . . ?
C51 C50 H50B 108.8 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O61 C52 N60 125.5(5) . . ?
O61 C52 C53 128.1(5) . . ?
N60 C52 C53 106.4(4) . . ?
C54 C53 C52 131.1(5) . . ?
C54 C53 C58 121.2(5) . . ?
C58 C53 C52 107.7(4) . . ?
C53 C54 H54 121.1 . . ?
C53 C54 C55 117.8(5) . . ?
C55 C54 H54 121.1 . . ?
C54 C55 H55 119.1 . . ?
C54 C55 C56 121.8(5) . . ?
C56 C55 H55 119.1 . . ?
C55 C56 C26 119.2(5) . . ?
C57 C56 C26 121.6(4) . . ?
C57 C56 C55 119.2(4) . . ?
C56 C57 H57 120.7 . . ?
C58 C57 C56 118.6(4) . . ?
C58 C57 H57 120.7 . . ?
C53 C58 C59 107.9(4) . . ?
C57 C58 C53 121.4(5) . . ?
C57 C58 C59 130.6(4) . . ?
O62 C59 N60 125.4(5) . . ?
O62 C59 C58 128.7(4) . . ?
N60 C59 C58 106.0(4) . . ?
N60 C63 H63A 108.8 . . ?
N60 C63 H63B 108.8 . . ?
N60 C63 C64 113.8(5) . . ?
H63A C63 H63B 107.7 . . ?
C64 C63 H63A 108.8 . . ?
C64 C63 H63B 108.8 . . ?
C63 C64 H64A 108.5 . . ?
C63 C64 H64B 108.5 . . ?
C63 C64 C65 114.9(5) . . ?
H64A C64 H64B 107.5 . . ?
C65 C64 H64A 108.5 . . ?
C65 C64 H64B 108.5 . . ?
C64 C65 H65A 108.8 . . ?
C64 C65 H65B 108.8 . . ?
H65A C65 H65B 107.7 . . ?
C66 C65 C64 113.8(5) . . ?
C66 C65 H65A 108.8 . . ?
C66 C65 H65B 108.8 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
O17 S16 O17 115.8(3) 2 . ?
O17 S16 C15 111.0(2) . 2 ?
O17 S16 C15 111.0(2) 2 . ?
O17 S16 C15 112.1(2) 2 2 ?
O17 S16 C15 112.1(2) . . ?
C15 S16 C15 92.5(3) 2 . ?
C1 N9 C8 111.9(4) . . ?
C1 N9 C20 124.7(4) . . ?
C8 N9 C20 123.3(4) . . ?
O18 C1 N9 125.5(5) . . ?
O18 C1 C2 128.7(5) . . ?
N9 C1 C2 105.8(4) . . ?
C3 C2 C1 131.2(4) . . ?
C3 C2 C7 120.2(4) . . ?
C7 C2 C1 108.5(4) . . ?
C2 C3 H3 120.6 . . ?
C2 C3 C4 118.7(4) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 H4 119.4 . . ?
C3 C4 C5 121.2(5) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 C13 119.8(4) . . ?
C6 C5 C4 119.8(4) . . ?
C6 C5 C13 120.4(4) . . ?
C5 C6 H6 121.0 . . ?
C7 C6 C5 117.9(4) . . ?
C7 C6 H6 121.0 . . ?
C2 C7 C8 107.3(4) . . ?
C6 C7 C2 122.1(5) . . ?
C6 C7 C8 130.6(4) . . ?
O19 C8 N9 125.0(5) . . ?
O19 C8 C7 128.6(5) . . ?
N9 C8 C7 106.3(4) . . ?
C13 C10 H10 121.0 . . ?
C15 C10 H10 121.0 . . ?
C15 C10 C13 118.0(4) . . ?
C12 C11 H11 119.1 . . ?
C12 C11 C13 121.8(4) . . ?
C13 C11 H11 119.1 . . ?
C11 C12 H12 120.3 . . ?
C14 C12 C11 119.5(5) . . ?
C14 C12 H12 120.3 . . ?
C10 C13 C5 120.5(4) . . ?
C11 C13 C5 120.3(4) . . ?
C11 C13 C10 119.1(4) . . ?
C12 C14 C14 128.5(3) . 2 ?
C12 C14 C15 118.6(4) . . ?
C15 C14 C14 112.8(3) . 2 ?
C10 C15 S16 126.1(4) . . ?
C10 C15 C14 122.9(4) . . ?
C14 C15 S16 110.8(3) . . ?
N9 C20 H20A 108.9 . . ?
N9 C20 H20B 108.9 . . ?
N9 C20 C21 113.3(5) . . ?
H20A C20 H20B 107.7 . . ?
C21 C20 H20A 108.9 . . ?
C21 C20 H20B 108.9 . . ?
C20 C21 H21A 108.6 . . ?
C20 C21 H21B 108.6 . . ?
C20 C21 C22 114.9(5) . . ?
H21A C21 H21B 107.5 . . ?
C22 C21 H21A 108.6 . . ?
C22 C21 H21B 108.6 . . ?
C21 C22 H22A 108.9 . . ?
C21 C22 H22B 108.9 . . ?
H22A C22 H22B 107.7 . . ?
C23 C22 C21 113.4(6) . . ?
C23 C22 H22A 108.9 . . ?
C23 C22 H22B 108.9 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 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
S32 C24 C25 C26 -177.2(4) . . . . ?
S32 C24 C29 C28 176.6(4) . . . . ?
S32 C24 C29 C30 -1.9(5) . . . . ?
S32 C31 C36 C35 174.0(4) . . . . ?
O46 C43 C44 C40 176.7(7) . . . . ?
O46 C43 C44 C45 -1.8(11) . . . . ?
O61 C52 C53 C54 -1.9(10) . . . . ?
O61 C52 C53 C58 179.6(5) . . . . ?
O67 S32 C24 C25 70.6(5) . . . . ?
O67 S32 C24 C29 -108.1(4) . . . . ?
O67 S32 C31 C30 109.2(4) . . . . ?
O67 S32 C31 C36 -65.5(5) . . . . ?
O68 S32 C24 C25 -61.0(5) . . . . ?
O68 S32 C24 C29 120.3(4) . . . . ?
O68 S32 C31 C30 -118.8(4) . . . . ?
O68 S32 C31 C36 66.6(5) . . . . ?
N42 C43 C44 C40 -3.3(6) . . . . ?
N42 C43 C44 C45 178.3(6) . . . . ?
N42 C48 C49 C50 65.0(7) . . . . ?
N60 C52 C53 C54 176.9(6) . . . . ?
N60 C52 C53 C58 -1.6(6) . . . . ?
N60 C63 C64 C65 63.5(7) . . . . ?
C24 S32 C31 C30 -4.0(4) . . . . ?
C24 S32 C31 C36 -178.6(5) . . . . ?
C24 C25 C26 C27 0.6(7) . . . . ?
C24 C25 C26 C56 179.0(4) . . . . ?
C24 C29 C30 C31 -1.1(6) . . . . ?
C24 C29 C30 C33 178.3(5) . . . . ?
C25 C24 C29 C28 -2.1(8) . . . . ?
C25 C24 C29 C30 179.4(5) . . . . ?
C25 C26 C27 C28 -1.8(8) . . . . ?
C25 C26 C56 C55 149.0(5) . . . . ?
C25 C26 C56 C57 -31.5(7) . . . . ?
C26 C27 C28 C29 1.0(8) . . . . ?
C26 C56 C57 C58 -179.8(5) . . . . ?
C27 C26 C56 C55 -32.6(7) . . . . ?
C27 C26 C56 C57 146.9(5) . . . . ?
C27 C28 C29 C24 0.8(7) . . . . ?
C27 C28 C29 C30 179.1(5) . . . . ?
C28 C29 C30 C31 -179.5(5) . . . . ?
C28 C29 C30 C33 -0.1(9) . . . . ?
C29 C24 C25 C26 1.3(8) . . . . ?
C29 C30 C31 S32 3.6(5) . . . . ?
C29 C30 C31 C36 178.4(4) . . . . ?
C29 C30 C33 C34 -178.3(5) . . . . ?
C30 C31 C36 C35 0.1(7) . . . . ?
C30 C33 C34 C35 -0.1(8) . . . . ?
C31 S32 C24 C25 -178.0(5) . . . . ?
C31 S32 C24 C29 3.3(4) . . . . ?
C31 C30 C33 C34 1.1(7) . . . . ?
C33 C30 C31 S32 -175.9(4) . . . . ?
C33 C30 C31 C36 -1.1(8) . . . . ?
C33 C34 C35 C36 -0.9(8) . . . . ?
C33 C34 C35 C37 176.8(5) . . . . ?
C34 C35 C36 C31 0.9(7) . . . . ?
C34 C35 C37 C38 -18.7(7) . . . . ?
C34 C35 C37 C45 161.7(5) . . . . ?
C35 C37 C38 C39 -179.5(5) . . . . ?
C35 C37 C45 C44 179.1(5) . . . . ?
C36 C35 C37 C38 159.0(5) . . . . ?
C36 C35 C37 C45 -20.6(7) . . . . ?
C37 C35 C36 C31 -176.8(4) . . . . ?
C37 C38 C39 C40 0.3(9) . . . . ?
C38 C37 C45 C44 -0.5(7) . . . . ?
C38 C39 C40 C41 -180.0(5) . . . . ?
C38 C39 C40 C44 -0.4(9) . . . . ?
C39 C40 C41 O47 1.0(11) . . . . ?
C39 C40 C41 N42 -178.9(6) . . . . ?
C39 C40 C44 C43 -178.6(5) . . . . ?
C39 C40 C44 C45 0.1(9) . . . . ?
C40 C44 C45 C37 0.4(8) . . . . ?
C41 N42 C43 O46 -175.6(6) . . . . ?
C41 N42 C43 C44 4.4(6) . . . . ?
C41 N42 C48 C49 -113.3(6) . . . . ?
C41 C40 C44 C43 1.1(6) . . . . ?
C41 C40 C44 C45 179.7(5) . . . . ?
C43 N42 C41 O47 176.4(6) . . . . ?
C43 N42 C41 C40 -3.7(6) . . . . ?
C43 N42 C48 C49 77.2(7) . . . . ?
C43 C44 C45 C37 178.7(5) . . . . ?
C44 C40 C41 O47 -178.6(6) . . . . ?
C44 C40 C41 N42 1.5(6) . . . . ?
C45 C37 C38 C39 0.2(8) . . . . ?
C48 N42 C41 O47 5.9(9) . . . . ?
C48 N42 C41 C40 -174.2(5) . . . . ?
C48 N42 C43 O46 -5.0(10) . . . . ?
C48 N42 C43 C44 175.0(5) . . . . ?
C48 C49 C50 C51 65.2(8) . . . . ?
C52 N60 C59 O62 -176.7(5) . . . . ?
C52 N60 C59 C58 2.0(6) . . . . ?
C52 N60 C63 C64 -105.3(6) . . . . ?
C52 C53 C54 C55 -178.0(5) . . . . ?
C52 C53 C58 C57 -179.4(5) . . . . ?
C52 C53 C58 C59 2.7(6) . . . . ?
C53 C54 C55 C56 -2.5(9) . . . . ?
C53 C58 C59 O62 175.7(6) . . . . ?
C53 C58 C59 N60 -2.9(6) . . . . ?
C54 C53 C58 C57 1.9(8) . . . . ?
C54 C53 C58 C59 -175.9(5) . . . . ?
C54 C55 C56 C26 -177.9(5) . . . . ?
C54 C55 C56 C57 2.6(8) . . . . ?
C55 C56 C57 C58 -0.3(7) . . . . ?
C56 C26 C27 C28 179.9(5) . . . . ?
C56 C57 C58 C53 -1.9(8) . . . . ?
C56 C57 C58 C59 175.4(5) . . . . ?
C57 C58 C59 O62 -1.9(10) . . . . ?
C57 C58 C59 N60 179.5(5) . . . . ?
C58 C53 C54 C55 0.3(8) . . . . ?
C59 N60 C52 O61 178.5(5) . . . . ?
C59 N60 C52 C53 -0.3(6) . . . . ?
C59 N60 C63 C64 79.0(6) . . . . ?
C63 N60 C52 O61 2.4(8) . . . . ?
C63 N60 C52 C53 -176.5(5) . . . . ?
C63 N60 C59 O62 -0.5(8) . . . . ?
C63 N60 C59 C58 178.2(4) . . . . ?
C63 C64 C65 C66 66.3(7) . . . . ?
O17 S16 C15 C10 69.4(5) . . . . ?
O17 S16 C15 C10 -61.8(5) 2 . . . ?
O17 S16 C15 C14 113.7(4) 2 . . . ?
O17 S16 C15 C14 -115.0(4) . . . . ?
O18 C1 C2 C3 1.2(10) . . . . ?
O18 C1 C2 C7 -179.6(5) . . . . ?
N9 C1 C2 C3 -178.7(5) . . . . ?
N9 C1 C2 C7 0.4(6) . . . . ?
N9 C20 C21 C22 65.4(6) . . . . ?
C1 N9 C8 O19 -177.7(5) . . . . ?
C1 N9 C8 C7 2.1(6) . . . . ?
C1 N9 C20 C21 -102.5(6) . . . . ?
C1 C2 C3 C4 179.3(5) . . . . ?
C1 C2 C7 C6 -179.6(5) . . . . ?
C1 C2 C7 C8 0.8(6) . . . . ?
C2 C3 C4 C5 0.3(8) . . . . ?
C2 C7 C8 O19 178.0(6) . . . . ?
C2 C7 C8 N9 -1.8(6) . . . . ?
C3 C2 C7 C6 -0.3(8) . . . . ?
C3 C2 C7 C8 -179.9(5) . . . . ?
C3 C4 C5 C6 -0.8(8) . . . . ?
C3 C4 C5 C13 -179.5(5) . . . . ?
C4 C5 C6 C7 0.7(7) . . . . ?
C4 C5 C13 C10 151.4(5) . . . . ?
C4 C5 C13 C11 -26.9(7) . . . . ?
C5 C6 C7 C2 -0.1(7) . . . . ?
C5 C6 C7 C8 179.3(5) . . . . ?
C6 C5 C13 C10 -27.4(7) . . . . ?
C6 C5 C13 C11 154.4(5) . . . . ?
C6 C7 C8 O19 -1.5(10) . . . . ?
C6 C7 C8 N9 178.7(5) . . . . ?
C7 C2 C3 C4 0.2(8) . . . . ?
C8 N9 C1 O18 178.4(5) . . . . ?
C8 N9 C1 C2 -1.6(6) . . . . ?
C8 N9 C20 C21 80.5(6) . . . . ?
C11 C12 C14 C14 -179.4(6) . . . 2 ?
C11 C12 C14 C15 0.0(8) . . . . ?
C12 C11 C13 C5 178.4(5) . . . . ?
C12 C11 C13 C10 0.1(8) . . . . ?
C12 C14 C15 S16 -176.4(4) . . . . ?
C12 C14 C15 C10 -0.7(8) . . . . ?
C13 C5 C6 C7 179.4(4) . . . . ?
C13 C10 C15 S16 176.1(4) . . . . ?
C13 C10 C15 C14 1.1(7) . . . . ?
C13 C11 C12 C14 0.2(8) . . . . ?
C14 C14 C15 S16 3.1(7) 2 . . . ?
C14 C14 C15 C10 178.8(5) 2 . . . ?
C15 S16 C15 C10 -176.7(6) 2 . . . ?
C15 S16 C15 C14 -1.1(2) 2 . . . ?
C15 C10 C13 C5 -179.1(4) . . . . ?
C15 C10 C13 C11 -0.7(7) . . . . ?
C20 N9 C1 O18 1.1(9) . . . . ?
C20 N9 C1 C2 -178.9(4) . . . . ?
C20 N9 C8 O19 -0.3(9) . . . . ?
C20 N9 C8 C7 179.5(4) . . . . ?
C20 C21 C22 C23 66.7(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
