# Supplementary Information (SI) for RSC Advances.
# 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_cxy0636_0m
_database_code_depnum_ccdc_archive 'CCDC 1942093'
loop_
_audit_author_name
_audit_author_address
'Xingjun Xu'
;Shenzhen Grubbs Institute and Department of Chemistry, Southern University of Science and Technology
China
;
_audit_update_record             
;
2019-07-22 deposited with the CCDC.	2025-12-02 downloaded from the CCDC.
;
_audit_creation_date             2019-01-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H33 N O2 S'
_chemical_formula_sum            'C22 H33 N O2 S'
_chemical_formula_weight         375.55
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.7454(3)
_cell_length_b                   10.4909(4)
_cell_length_c                   12.6708(5)
_cell_angle_alpha                67.4490(10)
_cell_angle_beta                 86.6060(10)
_cell_angle_gamma                77.4540(10)
_cell_volume                     1047.61(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9897
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      2.86
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.170
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7195
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0833 before and 0.0397 after correction. The Ratio of minimum to maximum transmission is 0.9650. 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    1.191
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.38
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22353
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.544
_diffrn_reflns_theta_min         2.856
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker PHOTO 100 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'BrukerD8 venture microsource'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.932
_reflns_Friedel_fraction_full    0.955
_reflns_Friedel_fraction_max     0.930
_reflns_number_gt                8797
_reflns_number_total             9336
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details 
;
 Flack x determined using 3981 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.002(17)
_refine_ls_extinction_coef       0.021(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         9336
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0338
_refine_ls_restrained_S_all      1.039
_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)+(0.0488P)²+0.2777P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0858
_refine_ls_wR_factor_ref         0.0881
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Riding coordinates:
 N1(H1), N4(H4A)
2.b Ternary CH refined with riding coordinates:
 C3(H3), C4(H4), C27(H27), C31(H31)
2.c Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,
 H19B), C20(H20A,H20B), C22(H22A,H22B), C28(H28A,H28B), C32(H32A,H32B),
 C33(H33A,H33B), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B)
2.d Aromatic/amide H refined with riding coordinates:
 C44(H44), C7(H7), C8(H8), C11(H11), C12(H12), C25(H25), C40(H40), C41(H41)
2.e Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C10(H10A,H10B,H10C), C15(H15A,H15B,H15C), C21(H21A,H21B,
 H21C), C23(H23A,H23B,H23C), C30(H30A,H30B,H30C), C35(H35A,H35B,H35C), C42(H42A,
 H42B,H42C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.37119(6) 0.75754(6) 0.42620(5) 0.01703(14) Uani 1 1 d . . . . .
S2 S 0.63027(6) 0.27439(5) 0.56833(4) 0.01502(13) Uani 1 1 d . . . . .
O1 O 0.2161(2) 0.8421(2) 0.41510(16) 0.0216(4) Uani 1 1 d . . . . .
O2 O 0.4261(2) 0.6538(2) 0.53825(16) 0.0247(4) Uani 1 1 d . . . . .
O3 O 0.7889(2) 0.1953(2) 0.58694(16) 0.0233(4) Uani 1 1 d . . . . .
O4 O 0.5808(2) 0.37780(19) 0.45554(15) 0.0189(4) Uani 1 1 d . . . . .
N1 N 0.3900(3) 0.6683(2) 0.34604(18) 0.0181(4) Uani 1 1 d . . . . .
H1 H 0.485375 0.615650 0.358473 0.022 Uiso 1 1 d R . . . .
C44 C 0.3456(3) 0.2002(3) 0.6019(2) 0.0214(5) Uani 1 1 d . . . . .
H44 H 0.302619 0.298058 0.581559 0.026 Uiso 1 1 calc R . . . .
C43 C 0.5068(3) 0.1515(3) 0.6050(2) 0.0163(5) Uani 1 1 d . . . . .
N4 N 0.5873(2) 0.3584(2) 0.65214(18) 0.0156(4) Uani 1 1 d . . . . .
H4A H 0.484747 0.386448 0.650580 0.019 Uiso 1 1 d R . . . .
C1 C -0.0560(3) 0.4663(3) 0.3556(2) 0.0263(6) Uani 1 1 d . . . . .
H1A H -0.163871 0.504304 0.325009 0.039 Uiso 1 1 calc GR . . . .
H1B H -0.039938 0.502531 0.413823 0.039 Uiso 1 1 calc GR . . . .
H1C H -0.037187 0.362962 0.389880 0.039 Uiso 1 1 calc GR . . . .
C2 C 0.0577(3) 0.5115(3) 0.2589(2) 0.0175(5) Uani 1 1 d . . . . .
C3 C 0.0715(3) 0.6700(2) 0.2147(2) 0.0153(4) Uani 1 1 d . . . . .
H3 H 0.051500 0.701975 0.280038 0.018 Uiso 1 1 calc R . . . .
C4 C 0.2493(3) 0.6205(2) 0.2085(2) 0.0145(5) Uani 1 1 d . . . . .
H4 H 0.271203 0.612780 0.132602 0.017 Uiso 1 1 calc R . . . .
C5 C 0.3522(3) 0.7150(3) 0.2222(2) 0.0150(5) Uani 1 1 d . . . . .
C6 C 0.5029(3) 0.8742(3) 0.3813(2) 0.0174(5) Uani 1 1 d . . . . .
C7 C 0.6597(3) 0.8207(3) 0.3688(2) 0.0230(6) Uani 1 1 d . . . . .
H7 H 0.693819 0.724929 0.376975 0.028 Uiso 1 1 calc R . . . .
C8 C 0.7654(3) 0.9078(3) 0.3444(2) 0.0250(6) Uani 1 1 d . . . . .
H8 H 0.872588 0.871157 0.335661 0.030 Uiso 1 1 calc R . . . .
C9 C 0.7180(3) 1.0488(3) 0.3324(2) 0.0222(6) Uani 1 1 d . . . . .
C10 C 0.8351(4) 1.1418(4) 0.3085(3) 0.0338(7) Uani 1 1 d . . . . .
H10A H 0.940372 1.082867 0.331508 0.051 Uiso 1 1 calc GR . . . .
H10B H 0.809067 1.203179 0.351739 0.051 Uiso 1 1 calc GR . . . .
H10C H 0.832277 1.199793 0.226538 0.051 Uiso 1 1 calc GR . . . .
C11 C 0.4512(3) 1.0146(3) 0.3678(2) 0.0198(5) Uani 1 1 d . . . . .
H11 H 0.343588 1.051162 0.375231 0.024 Uiso 1 1 calc R . . . .
C12 C 0.5590(4) 1.1001(3) 0.3435(2) 0.0220(6) Uani 1 1 d . . . . .
H12 H 0.524156 1.196198 0.334039 0.026 Uiso 1 1 calc R . . . .
C13 C 0.2605(3) 0.8695(2) 0.1734(2) 0.0155(5) Uani 1 1 d . . . . .
H13A H 0.162925 0.877441 0.216342 0.019 Uiso 1 1 calc R . . . .
H13B H 0.324216 0.930162 0.185728 0.019 Uiso 1 1 calc R . . . .
C14 C 0.2178(3) 0.9249(3) 0.0452(2) 0.0177(5) Uani 1 1 d . . . . .
C15 C 0.1414(3) 1.0821(3) 0.0094(2) 0.0239(5) Uani 1 1 d . . . . .
H15A H 0.210915 1.129917 0.031457 0.036 Uiso 1 1 calc GR . . . .
H15B H 0.041196 1.092023 0.047471 0.036 Uiso 1 1 calc GR . . . .
H15C H 0.123208 1.124695 -0.073675 0.036 Uiso 1 1 calc GR . . . .
C16 C 0.3715(3) 0.9107(3) -0.0191(2) 0.0213(5) Uani 1 1 d . . . . .
H16A H 0.345729 0.935389 -0.100559 0.026 Uiso 1 1 calc R . . . .
H16B H 0.430100 0.979833 -0.015464 0.026 Uiso 1 1 calc R . . . .
C17 C 0.4772(3) 0.7640(3) 0.0274(2) 0.0213(5) Uani 1 1 d . . . . .
H17A H 0.579293 0.767643 -0.010615 0.026 Uiso 1 1 calc R . . . .
H17B H 0.429026 0.698379 0.007954 0.026 Uiso 1 1 calc R . . . .
C18 C 0.5058(3) 0.7057(3) 0.1574(2) 0.0191(5) Uani 1 1 d . . . . .
H18A H 0.573053 0.759513 0.175672 0.023 Uiso 1 1 calc R . . . .
H18B H 0.562370 0.605804 0.183388 0.023 Uiso 1 1 calc R . . . .
C19 C 0.1007(3) 0.8505(3) 0.0141(2) 0.0201(5) Uani 1 1 d . . . . .
H19A H 0.038077 0.919659 -0.054348 0.024 Uiso 1 1 calc R . . . .
H19B H 0.162237 0.773190 -0.007085 0.024 Uiso 1 1 calc R . . . .
C20 C -0.0132(3) 0.7885(3) 0.1080(2) 0.0199(5) Uani 1 1 d . . . . .
H20A H -0.075533 0.864833 0.130043 0.024 Uiso 1 1 calc R . . . .
H20B H -0.086675 0.751176 0.076851 0.024 Uiso 1 1 calc R . . . .
C21 C 0.0284(3) 0.4638(3) 0.1637(2) 0.0237(5) Uani 1 1 d . . . . .
H21A H 0.053543 0.360455 0.192181 0.036 Uiso 1 1 calc GR . . . .
H21B H 0.094896 0.501773 0.099098 0.036 Uiso 1 1 calc GR . . . .
H21C H -0.081941 0.498671 0.138607 0.036 Uiso 1 1 calc GR . . . .
C22 C 0.2337(3) 0.4731(2) 0.2962(2) 0.0183(5) Uani 1 1 d . . . . .
H22A H 0.251104 0.459413 0.376656 0.022 Uiso 1 1 calc R . . . .
H22B H 0.296465 0.393488 0.278419 0.022 Uiso 1 1 calc R . . . .
C23 C 0.2008(5) -0.1416(4) 0.6901(3) 0.0462(10) Uani 1 1 d . . . . .
H23A H 0.129042 -0.115831 0.625125 0.069 Uiso 1 1 calc GR . . . .
H23B H 0.140239 -0.137666 0.756772 0.069 Uiso 1 1 calc GR . . . .
H23C H 0.262469 -0.237597 0.707769 0.069 Uiso 1 1 calc GR . . . .
C24 C 0.3100(4) -0.0391(3) 0.6600(2) 0.0284(7) Uani 1 1 d . . . . .
C25 C 0.2477(4) 0.1046(3) 0.6289(2) 0.0275(6) Uani 1 1 d . . . . .
H25 H 0.137340 0.137575 0.625982 0.033 Uiso 1 1 calc R . . . .
C26 C 0.6449(3) 0.3136(3) 0.7715(2) 0.0131(5) Uani 1 1 d . . . . .
C27 C 0.7914(3) 0.3712(3) 0.7750(2) 0.0164(5) Uani 1 1 d . . . . .
H27 H 0.853891 0.306599 0.846168 0.020 Uiso 1 1 calc R . . . .
C28 C 0.9064(3) 0.4151(3) 0.6769(2) 0.0257(6) Uani 1 1 d . . . . .
H28A H 0.858119 0.448533 0.599660 0.031 Uiso 1 1 calc R . . . .
H28B H 1.004314 0.343314 0.685563 0.031 Uiso 1 1 calc R . . . .
C29 C 0.9230(3) 0.5363(3) 0.7151(2) 0.0218(5) Uani 1 1 d . . . . .
C30 C 1.0582(3) 0.4932(3) 0.8007(3) 0.0311(6) Uani 1 1 d . . . . .
H30A H 1.157865 0.479634 0.762825 0.047 Uiso 1 1 calc GR . . . .
H30B H 1.049740 0.404815 0.864011 0.047 Uiso 1 1 calc GR . . . .
H30C H 1.053746 0.567456 0.830457 0.047 Uiso 1 1 calc GR . . . .
C31 C 0.7611(3) 0.5221(3) 0.7723(2) 0.0164(5) Uani 1 1 d . . . . .
H31 H 0.677362 0.581746 0.712858 0.020 Uiso 1 1 calc R . . . .
C32 C 0.7132(3) 0.5450(3) 0.8831(2) 0.0206(5) Uani 1 1 d . . . . .
H32A H 0.617914 0.621059 0.867620 0.025 Uiso 1 1 calc R . . . .
H32B H 0.797921 0.576073 0.909023 0.025 Uiso 1 1 calc R . . . .
C33 C 0.6804(3) 0.4102(3) 0.9791(2) 0.0202(5) Uani 1 1 d . . . . .
H33A H 0.658566 0.429986 1.049491 0.024 Uiso 1 1 calc R . . . .
H33B H 0.776988 0.335542 0.994252 0.024 Uiso 1 1 calc R . . . .
C34 C 0.5427(3) 0.3507(3) 0.9564(2) 0.0170(5) Uani 1 1 d . . . . .
C35 C 0.3928(3) 0.4160(3) 1.0021(2) 0.0236(5) Uani 1 1 d . . . . .
H35A H 0.304654 0.379945 0.988275 0.035 Uiso 1 1 calc GR . . . .
H35B H 0.371616 0.518948 0.962773 0.035 Uiso 1 1 calc GR . . . .
H35C H 0.406118 0.390847 1.084347 0.035 Uiso 1 1 calc GR . . . .
C36 C 0.5733(3) 0.1901(3) 1.0195(2) 0.0195(5) Uani 1 1 d . . . . .
H36A H 0.607374 0.166074 1.099227 0.023 Uiso 1 1 calc R . . . .
H36B H 0.473891 0.158420 1.022293 0.023 Uiso 1 1 calc R . . . .
C37 C 0.6973(3) 0.1091(3) 0.9648(2) 0.0191(5) Uani 1 1 d . . . . .
H37A H 0.698832 0.006909 1.003397 0.023 Uiso 1 1 calc R . . . .
H37B H 0.801420 0.123904 0.977754 0.023 Uiso 1 1 calc R . . . .
C38 C 0.6700(3) 0.1531(2) 0.8353(2) 0.0161(5) Uani 1 1 d . . . . .
H38A H 0.761587 0.106375 0.804025 0.019 Uiso 1 1 calc R . . . .
H38B H 0.576865 0.120855 0.822573 0.019 Uiso 1 1 calc R . . . .
C39 C 0.5106(3) 0.3820(3) 0.8295(2) 0.0147(5) Uani 1 1 d . . . . .
H39A H 0.415049 0.348686 0.823671 0.018 Uiso 1 1 calc R . . . .
H39B H 0.489003 0.485539 0.786918 0.018 Uiso 1 1 calc R . . . .
C40 C 0.4690(4) -0.0850(3) 0.6616(2) 0.0306(7) Uani 1 1 d . . . . .
H40 H 0.511477 -0.182879 0.681714 0.037 Uiso 1 1 calc R . . . .
C41 C 0.5708(4) 0.0087(3) 0.6343(2) 0.0230(6) Uani 1 1 d . . . . .
H41 H 0.681065 -0.024691 0.635672 0.028 Uiso 1 1 calc R . . . .
C42 C 0.9273(3) 0.6781(3) 0.6209(2) 0.0307(6) Uani 1 1 d . . . . .
H42A H 0.918380 0.749629 0.654190 0.046 Uiso 1 1 calc GR . . . .
H42B H 0.839735 0.704663 0.566574 0.046 Uiso 1 1 calc GR . . . .
H42C H 1.026446 0.671725 0.581069 0.046 Uiso 1 1 calc GR . . . .


_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 1.4319(19) . ?
S1 O2 1.4490(19) . ?
S1 N1 1.606(2) . ?
S1 C6 1.774(3) . ?
S2 O3 1.4341(19) . ?
S2 O4 1.4445(19) . ?
S2 C43 1.769(3) . ?
S2 N4 1.604(2) . ?
N1 H1 0.8801 . ?
N1 C5 1.487(3) . ?
C44 H44 0.9500 . ?
C44 C43 1.389(4) . ?
C44 C25 1.390(4) . ?
C43 C41 1.390(4) . ?
N4 H4A 0.8799 . ?
N4 C26 1.485(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.526(3) . ?
C2 C3 1.568(3) . ?
C2 C21 1.525(4) . ?
C2 C22 1.557(3) . ?
C3 H3 1.0000 . ?
C3 C4 1.536(3) . ?
C3 C20 1.533(3) . ?
C4 H4 1.0000 . ?
C4 C5 1.536(3) . ?
C4 C22 1.550(3) . ?
C5 C13 1.542(3) . ?
C5 C18 1.537(3) . ?
C6 C7 1.389(4) . ?
C6 C11 1.389(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.379(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.397(4) . ?
C9 C10 1.504(4) . ?
C9 C12 1.397(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11 0.9500 . ?
C11 C12 1.382(4) . ?
C12 H12 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.540(3) . ?
C14 C15 1.535(4) . ?
C14 C16 1.539(4) . ?
C14 C19 1.563(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.524(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.536(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.543(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23 C24 1.518(4) . ?
C24 C25 1.391(4) . ?
C24 C40 1.368(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.540(3) . ?
C26 C38 1.534(3) . ?
C26 C39 1.540(3) . ?
C27 H27 1.0000 . ?
C27 C28 1.543(3) . ?
C27 C31 1.535(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.560(4) . ?
C29 C30 1.524(4) . ?
C29 C31 1.562(3) . ?
C29 C42 1.515(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31 1.0000 . ?
C31 C32 1.533(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.542(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.558(3) . ?
C34 C35 1.532(3) . ?
C34 C36 1.532(4) . ?
C34 C39 1.543(3) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.530(4) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.543(3) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40 0.9500 . ?
C40 C41 1.400(4) . ?
C41 H41 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 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 O2 118.18(12) . . ?
O1 S1 N1 110.83(11) . . ?
O1 S1 C6 107.37(12) . . ?
O2 S1 N1 104.47(11) . . ?
O2 S1 C6 106.89(12) . . ?
N1 S1 C6 108.77(12) . . ?
O3 S2 O4 118.95(11) . . ?
O3 S2 C43 107.28(12) . . ?
O3 S2 N4 111.57(11) . . ?
O4 S2 C43 107.07(11) . . ?
O4 S2 N4 105.19(11) . . ?
N4 S2 C43 106.03(11) . . ?
S1 N1 H1 107.0 . . ?
C5 N1 S1 130.22(17) . . ?
C5 N1 H1 107.0 . . ?
C43 C44 H44 120.3 . . ?
C43 C44 C25 119.5(3) . . ?
C25 C44 H44 120.3 . . ?
C44 C43 S2 119.11(19) . . ?
C44 C43 C41 120.7(3) . . ?
C41 C43 S2 120.2(2) . . ?
S2 N4 H4A 108.1 . . ?
C26 N4 S2 127.67(17) . . ?
C26 N4 H4A 108.0 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C1 C2 C3 115.8(2) . . ?
C1 C2 C22 115.5(2) . . ?
C21 C2 C1 110.5(2) . . ?
C21 C2 C3 113.5(2) . . ?
C21 C2 C22 113.0(2) . . ?
C22 C2 C3 86.78(18) . . ?
C2 C3 H3 108.0 . . ?
C4 C3 C2 88.25(17) . . ?
C4 C3 H3 108.0 . . ?
C20 C3 C2 125.2(2) . . ?
C20 C3 H3 108.0 . . ?
C20 C3 C4 117.24(19) . . ?
C3 C4 H4 107.8 . . ?
C3 C4 C5 116.5(2) . . ?
C3 C4 C22 88.18(17) . . ?
C5 C4 H4 107.8 . . ?
C5 C4 C22 126.6(2) . . ?
C22 C4 H4 107.8 . . ?
N1 C5 C4 108.1(2) . . ?
N1 C5 C13 111.00(19) . . ?
N1 C5 C18 108.99(19) . . ?
C4 C5 C13 108.54(19) . . ?
C4 C5 C18 112.17(19) . . ?
C18 C5 C13 108.1(2) . . ?
C7 C6 S1 119.1(2) . . ?
C7 C6 C11 120.8(3) . . ?
C11 C6 S1 119.9(2) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 C6 119.4(2) . . ?
C8 C7 H7 120.3 . . ?
C7 C8 H8 119.3 . . ?
C7 C8 C9 121.3(3) . . ?
C9 C8 H8 119.3 . . ?
C8 C9 C10 120.8(3) . . ?
C8 C9 C12 117.9(3) . . ?
C12 C9 C10 121.3(3) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 C11 H11 120.6 . . ?
C12 C11 C6 118.9(3) . . ?
C12 C11 H11 120.6 . . ?
C9 C12 H12 119.2 . . ?
C11 C12 C9 121.7(3) . . ?
C11 C12 H12 119.2 . . ?
C5 C13 H13A 108.8 . . ?
C5 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
C14 C13 C5 113.7(2) . . ?
C14 C13 H13A 108.8 . . ?
C14 C13 H13B 108.8 . . ?
C13 C14 C19 114.76(19) . . ?
C15 C14 C13 106.5(2) . . ?
C15 C14 C16 108.9(2) . . ?
C15 C14 C19 108.1(2) . . ?
C16 C14 C13 107.6(2) . . ?
C16 C14 C19 110.7(2) . . ?
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 . . ?
C14 C16 H16A 108.7 . . ?
C14 C16 H16B 108.7 . . ?
H16A C16 H16B 107.6 . . ?
C17 C16 C14 114.2(2) . . ?
C17 C16 H16A 108.7 . . ?
C17 C16 H16B 108.7 . . ?
C16 C17 H17A 108.9 . . ?
C16 C17 H17B 108.9 . . ?
C16 C17 C18 113.3(2) . . ?
H17A C17 H17B 107.7 . . ?
C18 C17 H17A 108.9 . . ?
C18 C17 H17B 108.9 . . ?
C5 C18 H18A 109.2 . . ?
C5 C18 H18B 109.2 . . ?
C17 C18 C5 112.2(2) . . ?
C17 C18 H18A 109.2 . . ?
C17 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
C14 C19 H19A 108.2 . . ?
C14 C19 H19B 108.2 . . ?
H19A C19 H19B 107.4 . . ?
C20 C19 C14 116.3(2) . . ?
C20 C19 H19A 108.2 . . ?
C20 C19 H19B 108.2 . . ?
C3 C20 C19 112.6(2) . . ?
C3 C20 H20A 109.1 . . ?
C3 C20 H20B 109.1 . . ?
C19 C20 H20A 109.1 . . ?
C19 C20 H20B 109.1 . . ?
H20A C20 H20B 107.8 . . ?
C2 C21 H21A 109.5 . . ?
C2 C21 H21B 109.5 . . ?
C2 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C2 C22 H22A 114.0 . . ?
C2 C22 H22B 114.0 . . ?
C4 C22 C2 88.16(18) . . ?
C4 C22 H22A 114.0 . . ?
C4 C22 H22B 114.0 . . ?
H22A C22 H22B 111.2 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
C25 C24 C23 119.6(3) . . ?
C40 C24 C23 121.2(3) . . ?
C40 C24 C25 119.1(3) . . ?
C44 C25 C24 120.6(3) . . ?
C44 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
N4 C26 C27 111.1(2) . . ?
N4 C26 C38 111.60(19) . . ?
N4 C26 C39 104.72(18) . . ?
C27 C26 C39 108.66(19) . . ?
C38 C26 C27 112.9(2) . . ?
C38 C26 C39 107.40(19) . . ?
C26 C27 H27 108.2 . . ?
C26 C27 C28 126.1(2) . . ?
C28 C27 H27 108.2 . . ?
C31 C27 C26 116.0(2) . . ?
C31 C27 H27 108.2 . . ?
C31 C27 C28 88.03(18) . . ?
C27 C28 H28A 114.0 . . ?
C27 C28 H28B 114.0 . . ?
C27 C28 C29 88.1(2) . . ?
H28A C28 H28B 111.2 . . ?
C29 C28 H28A 114.0 . . ?
C29 C28 H28B 114.0 . . ?
C28 C29 C31 86.50(18) . . ?
C30 C29 C28 112.9(2) . . ?
C30 C29 C31 113.4(2) . . ?
C42 C29 C28 116.7(2) . . ?
C42 C29 C30 110.3(2) . . ?
C42 C29 C31 115.4(2) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C31 C29 88.31(19) . . ?
C27 C31 H31 107.8 . . ?
C29 C31 H31 107.8 . . ?
C32 C31 C27 118.2(2) . . ?
C32 C31 C29 124.8(2) . . ?
C32 C31 H31 107.8 . . ?
C31 C32 H32A 109.1 . . ?
C31 C32 H32B 109.1 . . ?
C31 C32 C33 112.4(2) . . ?
H32A C32 H32B 107.9 . . ?
C33 C32 H32A 109.1 . . ?
C33 C32 H32B 109.1 . . ?
C32 C33 H33A 108.2 . . ?
C32 C33 H33B 108.2 . . ?
C32 C33 C34 116.4(2) . . ?
H33A C33 H33B 107.3 . . ?
C34 C33 H33A 108.2 . . ?
C34 C33 H33B 108.2 . . ?
C35 C34 C33 108.3(2) . . ?
C35 C34 C36 108.4(2) . . ?
C35 C34 C39 107.4(2) . . ?
C36 C34 C33 110.5(2) . . ?
C36 C34 C39 107.0(2) . . ?
C39 C34 C33 114.97(19) . . ?
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 . . ?
C34 C36 H36A 108.8 . . ?
C34 C36 H36B 108.8 . . ?
H36A C36 H36B 107.7 . . ?
C37 C36 C34 113.9(2) . . ?
C37 C36 H36A 108.8 . . ?
C37 C36 H36B 108.8 . . ?
C36 C37 H37A 108.8 . . ?
C36 C37 H37B 108.8 . . ?
C36 C37 C38 113.9(2) . . ?
H37A C37 H37B 107.7 . . ?
C38 C37 H37A 108.8 . . ?
C38 C37 H37B 108.8 . . ?
C26 C38 C37 111.76(19) . . ?
C26 C38 H38A 109.3 . . ?
C26 C38 H38B 109.3 . . ?
C37 C38 H38A 109.3 . . ?
C37 C38 H38B 109.3 . . ?
H38A C38 H38B 107.9 . . ?
C26 C39 C34 114.75(19) . . ?
C26 C39 H39A 108.6 . . ?
C26 C39 H39B 108.6 . . ?
C34 C39 H39A 108.6 . . ?
C34 C39 H39B 108.6 . . ?
H39A C39 H39B 107.6 . . ?
C24 C40 H40 119.2 . . ?
C24 C40 C41 121.7(3) . . ?
C41 C40 H40 119.2 . . ?
C43 C41 C40 118.4(3) . . ?
C43 C41 H41 120.8 . . ?
C40 C41 H41 120.8 . . ?
C29 C42 H42A 109.5 . . ?
C29 C42 H42B 109.5 . . ?
C29 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 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 C5 C4 -128.3(2) . . . . ?
S1 N1 C5 C13 -9.4(3) . . . . ?
S1 N1 C5 C18 109.5(2) . . . . ?
S1 C6 C7 C8 -173.9(2) . . . . ?
S1 C6 C11 C12 173.9(2) . . . . ?
S2 C43 C41 C40 -179.3(2) . . . . ?
S2 N4 C26 C27 92.8(2) . . . . ?
S2 N4 C26 C38 -34.2(3) . . . . ?
S2 N4 C26 C39 -150.04(19) . . . . ?
O1 S1 N1 C5 51.2(3) . . . . ?
O1 S1 C6 C7 -171.3(2) . . . . ?
O1 S1 C6 C11 13.7(2) . . . . ?
O2 S1 N1 C5 179.5(2) . . . . ?
O2 S1 C6 C7 60.9(2) . . . . ?
O2 S1 C6 C11 -114.0(2) . . . . ?
O3 S2 C43 C44 175.83(19) . . . . ?
O3 S2 C43 C41 -5.5(2) . . . . ?
O3 S2 N4 C26 -34.0(2) . . . . ?
O4 S2 C43 C44 -55.4(2) . . . . ?
O4 S2 C43 C41 123.2(2) . . . . ?
O4 S2 N4 C26 -164.3(2) . . . . ?
N1 S1 C6 C7 -51.3(2) . . . . ?
N1 S1 C6 C11 133.7(2) . . . . ?
N1 C5 C13 C14 179.89(19) . . . . ?
N1 C5 C18 C17 -175.2(2) . . . . ?
C44 C43 C41 C40 -0.7(4) . . . . ?
C43 S2 N4 C26 82.4(2) . . . . ?
C43 C44 C25 C24 0.7(4) . . . . ?
N4 S2 C43 C44 56.5(2) . . . . ?
N4 S2 C43 C41 -124.8(2) . . . . ?
N4 C26 C27 C28 -23.6(3) . . . . ?
N4 C26 C27 C31 84.4(3) . . . . ?
N4 C26 C38 C37 -168.49(19) . . . . ?
N4 C26 C39 C34 -179.98(19) . . . . ?
C1 C2 C3 C4 138.8(2) . . . . ?
C1 C2 C3 C20 -98.6(3) . . . . ?
C1 C2 C22 C4 -138.9(2) . . . . ?
C2 C3 C4 C5 -152.5(2) . . . . ?
C2 C3 C4 C22 -22.00(18) . . . . ?
C2 C3 C20 C19 -115.0(3) . . . . ?
C3 C2 C22 C4 -21.71(17) . . . . ?
C3 C4 C5 N1 89.1(2) . . . . ?
C3 C4 C5 C13 -31.3(3) . . . . ?
C3 C4 C5 C18 -150.7(2) . . . . ?
C3 C4 C22 C2 22.17(18) . . . . ?
C4 C3 C20 C19 -6.2(3) . . . . ?
C4 C5 C13 C14 -61.5(3) . . . . ?
C4 C5 C18 C17 65.1(3) . . . . ?
C5 C4 C22 C2 144.3(2) . . . . ?
C5 C13 C14 C15 -175.0(2) . . . . ?
C5 C13 C14 C16 -58.4(3) . . . . ?
C5 C13 C14 C19 65.4(3) . . . . ?
C6 S1 N1 C5 -66.6(2) . . . . ?
C6 C7 C8 C9 0.2(4) . . . . ?
C6 C11 C12 C9 -0.1(4) . . . . ?
C7 C6 C11 C12 -1.0(4) . . . . ?
C7 C8 C9 C10 178.6(3) . . . . ?
C7 C8 C9 C12 -1.3(4) . . . . ?
C8 C9 C12 C11 1.3(4) . . . . ?
C10 C9 C12 C11 -178.6(3) . . . . ?
C11 C6 C7 C8 1.0(4) . . . . ?
C13 C5 C18 C17 -54.5(3) . . . . ?
C13 C14 C16 C17 51.9(3) . . . . ?
C13 C14 C19 C20 27.7(3) . . . . ?
C14 C16 C17 C18 -50.2(3) . . . . ?
C14 C19 C20 C3 -63.2(3) . . . . ?
C15 C14 C16 C17 167.0(2) . . . . ?
C15 C14 C19 C20 -91.1(3) . . . . ?
C16 C14 C19 C20 149.7(2) . . . . ?
C16 C17 C18 C5 51.0(3) . . . . ?
C18 C5 C13 C14 60.4(3) . . . . ?
C19 C14 C16 C17 -74.2(3) . . . . ?
C20 C3 C4 C5 78.2(3) . . . . ?
C20 C3 C4 C22 -151.3(2) . . . . ?
C21 C2 C3 C4 -91.8(2) . . . . ?
C21 C2 C3 C20 30.8(3) . . . . ?
C21 C2 C22 C4 92.5(2) . . . . ?
C22 C2 C3 C4 21.92(17) . . . . ?
C22 C2 C3 C20 144.5(2) . . . . ?
C22 C4 C5 N1 -19.9(3) . . . . ?
C22 C4 C5 C13 -140.3(2) . . . . ?
C22 C4 C5 C18 100.3(3) . . . . ?
C23 C24 C25 C44 179.4(3) . . . . ?
C23 C24 C40 C41 -179.8(3) . . . . ?
C24 C40 C41 C43 0.0(4) . . . . ?
C25 C44 C43 S2 179.0(2) . . . . ?
C25 C44 C43 C41 0.3(4) . . . . ?
C25 C24 C40 C41 0.9(4) . . . . ?
C26 C27 C28 C29 143.8(2) . . . . ?
C26 C27 C31 C29 -152.3(2) . . . . ?
C26 C27 C31 C32 78.4(3) . . . . ?
C27 C26 C38 C37 65.5(3) . . . . ?
C27 C26 C39 C34 -61.2(3) . . . . ?
C27 C28 C29 C30 91.7(2) . . . . ?
C27 C28 C29 C31 -22.26(19) . . . . ?
C27 C28 C29 C42 -139.0(2) . . . . ?
C27 C31 C32 C33 -8.0(3) . . . . ?
C28 C27 C31 C29 -22.60(19) . . . . ?
C28 C27 C31 C32 -151.8(2) . . . . ?
C28 C29 C31 C27 22.38(19) . . . . ?
C28 C29 C31 C32 146.2(2) . . . . ?
C29 C31 C32 C33 -117.4(3) . . . . ?
C30 C29 C31 C27 -91.1(2) . . . . ?
C30 C29 C31 C32 32.7(3) . . . . ?
C31 C27 C28 C29 22.64(19) . . . . ?
C31 C32 C33 C34 -62.5(3) . . . . ?
C32 C33 C34 C35 -91.2(3) . . . . ?
C32 C33 C34 C36 150.2(2) . . . . ?
C32 C33 C34 C39 29.0(3) . . . . ?
C33 C34 C36 C37 -74.4(3) . . . . ?
C33 C34 C39 C26 64.1(3) . . . . ?
C34 C36 C37 C38 -50.2(3) . . . . ?
C35 C34 C36 C37 167.0(2) . . . . ?
C35 C34 C39 C26 -175.3(2) . . . . ?
C36 C34 C39 C26 -59.1(3) . . . . ?
C36 C37 C38 C26 51.2(3) . . . . ?
C38 C26 C27 C28 102.6(3) . . . . ?
C38 C26 C27 C31 -149.4(2) . . . . ?
C38 C26 C39 C34 61.3(3) . . . . ?
C39 C26 C27 C28 -138.3(2) . . . . ?
C39 C26 C27 C31 -30.3(3) . . . . ?
C39 C26 C38 C37 -54.3(2) . . . . ?
C39 C34 C36 C37 51.4(3) . . . . ?
C40 C24 C25 C44 -1.3(4) . . . . ?
C42 C29 C31 C27 140.4(2) . . . . ?
C42 C29 C31 C32 -95.9(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
