# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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_cxy5034_0m
_database_code_depnum_ccdc_archive 'CCDC 2252576'
loop_
_audit_author_name
_audit_author_address
'Pengfei Li' 'Southern University of Science and Technology'
_audit_update_record             
;
2023-03-29 deposited with the CCDC.	2023-06-08 downloaded from the CCDC.
;
_audit_creation_date             2022-10-24
_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         'C41 H35 N3 O2 S'
_chemical_formula_sum            'C41 H35 N3 O2 S'
_chemical_formula_weight         633.78
_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 0.0137 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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   11.1939(6)
_cell_length_b                   13.1198(5)
_cell_length_c                   22.1154(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3247.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9351
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      56.915
_cell_measurement_theta_min      3.406
_shelx_estimated_absorpt_T_max   0.885
_shelx_estimated_absorpt_T_min   0.793
_exptl_absorpt_coefficient_mu    0.785
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.6886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0910 before and 0.0582 after correction.
The Ratio of minimum to maximum transmission is 0.9167.
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    1.296
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_unetI/netI     0.0249
_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       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            52555
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         57.111
_diffrn_reflns_theta_min         3.408
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'Bruker PHOTON III area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS 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  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   'microfocus Metaljet'
_diffrn_source_current           3.0
_diffrn_source_power             0.20958
_diffrn_source_type              'Incoatec Metaljet'
_diffrn_source_voltage           69.86
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.781
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                6417
_reflns_number_total             6656
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Apex3 (Bruker 2018)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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 2014'
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.034
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_coef       0.0008(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         6656
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0304
_refine_ls_restrained_S_all      1.038
_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)+(0.0446P)²+0.7253P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0798
_refine_ls_wR_factor_ref         0.0807
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.99(2)
 0.01(2)
2. 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
3.a Riding coordinates:
 N3(H3), N2(H2)
3.b Ternary CH refined with riding coordinates:
 C1(H1)
3.c Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C5(H5A,H5B)
3.d Aromatic/amide H refined with riding coordinates:
 C31(H31), C36(H36), C17(H17), C16(H16), C25(H25), C37(H37), C19(H19),
 C15(H15), C40(H40), C29(H29), C26(H26), C39(H39), C28(H28), C12(H12), C32(H32),
  C21(H21), C13(H13), C23(H23), C20(H20), C22(H22), C33(H33), C34(H34)
3.e Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C41(H41A,H41B,H41C)
;
_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 0.80062(4) 0.74164(4) 0.78248(2) 0.02696(13) Uani 1 1 d . . . . .
O1 O 0.86744(14) 0.72158(12) 0.83641(7) 0.0349(4) Uani 1 1 d . . . . .
O2 O 0.79801(14) 0.84303(11) 0.75755(7) 0.0327(3) Uani 1 1 d . . . . .
N1 N 0.66183(15) 0.71075(13) 0.79698(8) 0.0246(4) Uani 1 1 d . . . . .
N3 N 0.22454(16) 0.78787(14) 0.66799(8) 0.0315(4) Uani 1 1 d . . . . .
H3 H 0.277998 0.742204 0.684602 0.038 Uiso 1 1 d R U . . .
N2 N 0.47882(15) 0.80869(12) 0.78231(8) 0.0256(4) Uani 1 1 d . . . . .
H2 H 0.505000 0.851204 0.809796 0.031 Uiso 1 1 d R U . . .
C6 C 0.6372(2) 0.60277(15) 0.81379(9) 0.0270(4) Uani 1 1 d . . . . .
H6A H 0.581547 0.598878 0.848488 0.032 Uiso 1 1 calc R U . . .
H6B H 0.712002 0.566553 0.824300 0.032 Uiso 1 1 calc R U . . .
C9 C 0.46960(19) 0.81624(15) 0.60418(9) 0.0244(4) Uani 1 1 d . . . . .
C3 C 0.38550(19) 0.65426(16) 0.76955(9) 0.0247(4) Uani 1 1 d . . . . .
C31 C 0.2937(2) 0.58385(17) 0.77689(10) 0.0305(4) Uani 1 1 d . . . . .
H31 H 0.299394 0.517681 0.759689 0.037 Uiso 1 1 calc R U . . .
C10 C 0.36052(19) 0.87775(15) 0.59466(9) 0.0248(4) Uani 1 1 d . . . . .
C36 C 0.83397(19) 0.67903(16) 0.66517(11) 0.0301(5) Uani 1 1 d . . . . .
H36 H 0.793403 0.739430 0.653351 0.036 Uiso 1 1 calc R U . . .
C17 C 0.3571(2) 0.95457(17) 0.55104(9) 0.0284(4) Uani 1 1 d . . . . .
H17 H 0.428294 0.971253 0.529891 0.034 Uiso 1 1 calc R U . . .
C24 C 0.45405(19) 0.54640(15) 0.63336(9) 0.0241(4) Uani 1 1 d . . . . .
C16 C 0.2521(2) 1.00785(18) 0.53741(10) 0.0323(5) Uani 1 1 d . . . . .
H16 H 0.254075 1.059614 0.507385 0.039 Uiso 1 1 calc R U . . .
C8 C 0.47044(18) 0.73042(15) 0.63529(9) 0.0245(4) Uani 1 1 d . . . . .
C25 C 0.3408(2) 0.50254(16) 0.63127(9) 0.0279(4) Uani 1 1 d . . . . .
H25 H 0.275981 0.534750 0.651366 0.033 Uiso 1 1 calc R U . . .
C11 C 0.2521(2) 0.85805(16) 0.62432(9) 0.0262(4) Uani 1 1 d . . . . .
C37 C 0.8755(2) 0.61108(18) 0.62208(10) 0.0319(5) Uani 1 1 d . . . . .
H37 H 0.863050 0.625306 0.580436 0.038 Uiso 1 1 calc R U . . .
C18 C 0.58476(19) 0.84850(16) 0.57419(9) 0.0245(4) Uani 1 1 d . . . . .
C2 C 0.37843(18) 0.75013(17) 0.79658(9) 0.0263(4) Uani 1 1 d . . . . .
C1 C 0.56881(17) 0.74506(15) 0.75395(9) 0.0227(4) Uani 1 1 d . . . . .
H1 H 0.605268 0.780109 0.718294 0.027 Uiso 1 1 calc R U . . .
C19 C 0.6388(2) 0.94044(17) 0.58851(10) 0.0315(5) Uani 1 1 d . . . . .
H19 H 0.602309 0.984668 0.617086 0.038 Uiso 1 1 calc R U . . .
C4 C 0.50157(18) 0.64551(15) 0.73425(9) 0.0224(4) Uani 1 1 d . . . . .
C15 C 0.1465(2) 0.98704(17) 0.56639(10) 0.0314(5) Uani 1 1 d . . . . .
H15 H 0.076058 1.023932 0.556721 0.038 Uiso 1 1 calc R U . . .
C40 C 0.9102(2) 0.56850(17) 0.74360(10) 0.0312(5) Uani 1 1 d . . . . .
H40 H 0.921363 0.553665 0.785267 0.037 Uiso 1 1 calc R U . . .
C29 C 0.5464(2) 0.49840(16) 0.60234(9) 0.0273(4) Uani 1 1 d . . . . .
H29 H 0.623981 0.527691 0.602565 0.033 Uiso 1 1 calc R U . . .
C26 C 0.3218(2) 0.41199(17) 0.60001(10) 0.0321(5) Uani 1 1 d . . . . .
H26 H 0.244139 0.382771 0.599520 0.039 Uiso 1 1 calc R U . . .
C7 C 0.47642(18) 0.64536(15) 0.66546(9) 0.0227(4) Uani 1 1 d . . . . .
C5 C 0.58064(19) 0.55780(15) 0.75672(9) 0.0256(4) Uani 1 1 d . . . . .
H5A H 0.532427 0.496616 0.766256 0.031 Uiso 1 1 calc R U . . .
H5B H 0.642178 0.539652 0.726432 0.031 Uiso 1 1 calc R U . . .
C27 C 0.4140(2) 0.36354(17) 0.56954(10) 0.0322(5) Uani 1 1 d . . . . .
C39 C 0.9513(2) 0.50166(18) 0.70003(11) 0.0335(5) Uani 1 1 d . . . . .
H39 H 0.991083 0.440974 0.712032 0.040 Uiso 1 1 calc R U . . .
C28 C 0.5265(2) 0.40808(16) 0.57102(10) 0.0315(5) Uani 1 1 d . . . . .
H28 H 0.590878 0.376349 0.550313 0.038 Uiso 1 1 calc R U . . .
C12 C 0.1052(2) 0.7951(2) 0.68216(11) 0.0361(5) Uani 1 1 d . . . . .
H12 H 0.065014 0.754777 0.711445 0.043 Uiso 1 1 calc R U . . .
C38 C 0.9353(2) 0.52199(17) 0.63881(10) 0.0316(5) Uani 1 1 d . . . . .
C32 C 0.1938(2) 0.61217(19) 0.80974(10) 0.0362(5) Uani 1 1 d . . . . .
H32 H 0.130023 0.565171 0.814918 0.043 Uiso 1 1 calc R U . . .
C21 C 0.7995(2) 0.90463(18) 0.51990(10) 0.0353(5) Uani 1 1 d . . . . .
H21 H 0.872390 0.923967 0.501114 0.042 Uiso 1 1 calc R U . . .
C13 C 0.0537(2) 0.86891(18) 0.64783(11) 0.0339(5) Uani 1 1 d . . . . .
H13 H -0.027894 0.888901 0.648663 0.041 Uiso 1 1 calc R U . . .
C23 C 0.6394(2) 0.78420(18) 0.53274(11) 0.0385(5) Uani 1 1 d . . . . .
H23 H 0.603742 0.720733 0.522655 0.046 Uiso 1 1 calc R U . . .
C20 C 0.7457(2) 0.96836(18) 0.56142(11) 0.0352(5) Uani 1 1 d . . . . .
H20 H 0.782040 1.031567 0.571490 0.042 Uiso 1 1 calc R U . . .
C14 C 0.1445(2) 0.91047(17) 0.61049(10) 0.0287(4) Uani 1 1 d . . . . .
C30 C 0.3917(3) 0.26533(19) 0.53551(12) 0.0484(7) Uani 1 1 d . . . . .
H30A H 0.331577 0.224880 0.556966 0.073 Uiso 1 1 calc R U . . .
H30B H 0.466331 0.226480 0.532815 0.073 Uiso 1 1 calc R U . . .
H30C H 0.362949 0.281010 0.494713 0.073 Uiso 1 1 calc R U . . .
C41 C 0.9832(2) 0.4492(2) 0.59172(12) 0.0412(6) Uani 1 1 d . . . . .
H41A H 0.917755 0.426426 0.565578 0.062 Uiso 1 1 calc R U . . .
H41B H 1.019139 0.390070 0.611814 0.062 Uiso 1 1 calc R U . . .
H41C H 1.043862 0.483820 0.567243 0.062 Uiso 1 1 calc R U . . .
C22 C 0.7470(3) 0.8133(2) 0.50597(12) 0.0446(6) Uani 1 1 d . . . . .
H22 H 0.784415 0.769124 0.477684 0.054 Uiso 1 1 calc R U . . .
C35 C 0.85267(19) 0.65740(16) 0.72615(10) 0.0280(4) Uani 1 1 d . . . . .
C33 C 0.1859(2) 0.7087(2) 0.83521(10) 0.0378(5) Uani 1 1 d . . . . .
H33 H 0.116282 0.726999 0.857235 0.045 Uiso 1 1 calc R U . . .
C34 C 0.27796(19) 0.77921(18) 0.82914(10) 0.0325(5) Uani 1 1 d . . . . .
H34 H 0.272282 0.845116 0.846688 0.039 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O1 1.4323(16) . ?
S1 O2 1.4402(16) . ?
S1 N1 1.6373(18) . ?
S1 C35 1.764(2) . ?
N1 C6 1.490(2) . ?
N1 C1 1.481(2) . ?
N3 H3 0.9231 . ?
N3 C11 1.369(3) . ?
N3 C12 1.375(3) . ?
N2 H2 0.8755 . ?
N2 C2 1.397(3) . ?
N2 C1 1.451(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C5 1.530(3) . ?
C9 C10 1.479(3) . ?
C9 C8 1.320(3) . ?
C9 C18 1.510(3) . ?
C3 C31 1.392(3) . ?
C3 C2 1.395(3) . ?
C3 C4 1.520(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.384(3) . ?
C10 C17 1.396(3) . ?
C10 C11 1.404(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.385(3) . ?
C36 C35 1.394(3) . ?
C17 H17 0.9500 . ?
C17 C16 1.400(3) . ?
C24 C25 1.393(3) . ?
C24 C29 1.391(3) . ?
C24 C7 1.501(3) . ?
C16 H16 0.9500 . ?
C16 C15 1.372(3) . ?
C8 C7 1.302(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.391(3) . ?
C11 C14 1.420(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.397(3) . ?
C18 C19 1.386(3) . ?
C18 C23 1.388(3) . ?
C2 C34 1.389(3) . ?
C1 H1 1.0000 . ?
C1 C4 1.569(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.388(3) . ?
C4 C7 1.547(3) . ?
C4 C5 1.534(3) . ?
C15 H15 0.9500 . ?
C15 C14 1.400(3) . ?
C40 H40 0.9500 . ?
C40 C39 1.382(3) . ?
C40 C35 1.387(3) . ?
C29 H29 0.9500 . ?
C29 C28 1.390(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.387(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C27 C28 1.389(3) . ?
C27 C30 1.513(3) . ?
C39 H39 0.9500 . ?
C39 C38 1.392(3) . ?
C28 H28 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.359(3) . ?
C38 C41 1.512(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.389(4) . ?
C21 H21 0.9500 . ?
C21 C20 1.380(3) . ?
C21 C22 1.370(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.419(3) . ?
C23 H23 0.9500 . ?
C23 C22 1.396(4) . ?
C20 H20 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C22 H22 0.9500 . ?
C33 H33 0.9500 . ?
C33 C34 1.391(3) . ?
C34 H34 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
O1 S1 O2 119.94(10) . . ?
O1 S1 N1 106.67(9) . . ?
O1 S1 C35 107.48(10) . . ?
O2 S1 N1 106.52(9) . . ?
O2 S1 C35 108.36(10) . . ?
N1 S1 C35 107.26(9) . . ?
C6 N1 S1 117.35(14) . . ?
C1 N1 S1 117.79(13) . . ?
C1 N1 C6 108.62(16) . . ?
C11 N3 H3 124.8 . . ?
C11 N3 C12 109.42(19) . . ?
C12 N3 H3 125.7 . . ?
C2 N2 H2 117.6 . . ?
C2 N2 C1 109.85(16) . . ?
C1 N2 H2 115.7 . . ?
N1 C6 H6A 111.0 . . ?
N1 C6 H6B 111.0 . . ?
N1 C6 C5 103.72(16) . . ?
H6A C6 H6B 109.0 . . ?
C5 C6 H6A 111.0 . . ?
C5 C6 H6B 111.0 . . ?
C10 C9 C18 119.30(17) . . ?
C8 C9 C10 123.1(2) . . ?
C8 C9 C18 117.52(19) . . ?
C31 C3 C2 120.4(2) . . ?
C31 C3 C4 129.9(2) . . ?
C2 C3 C4 109.68(17) . . ?
C3 C31 H31 120.7 . . ?
C32 C31 C3 118.7(2) . . ?
C32 C31 H31 120.7 . . ?
C17 C10 C9 121.0(2) . . ?
C17 C10 C11 115.59(19) . . ?
C11 C10 C9 123.17(18) . . ?
C37 C36 H36 120.5 . . ?
C37 C36 C35 119.0(2) . . ?
C35 C36 H36 120.5 . . ?
C10 C17 H17 118.9 . . ?
C10 C17 C16 122.2(2) . . ?
C16 C17 H17 118.9 . . ?
C25 C24 C7 121.66(19) . . ?
C29 C24 C25 118.21(19) . . ?
C29 C24 C7 120.06(19) . . ?
C17 C16 H16 119.2 . . ?
C15 C16 C17 121.5(2) . . ?
C15 C16 H16 119.2 . . ?
C7 C8 C9 177.4(2) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 C24 120.6(2) . . ?
C26 C25 H25 119.7 . . ?
N3 C11 C10 130.38(19) . . ?
N3 C11 C14 106.68(19) . . ?
C10 C11 C14 122.91(19) . . ?
C36 C37 H37 119.4 . . ?
C36 C37 C38 121.1(2) . . ?
C38 C37 H37 119.4 . . ?
C19 C18 C9 121.05(18) . . ?
C19 C18 C23 119.2(2) . . ?
C23 C18 C9 119.7(2) . . ?
C3 C2 N2 110.69(18) . . ?
C34 C2 N2 128.1(2) . . ?
C34 C2 C3 121.1(2) . . ?
N1 C1 H1 111.1 . . ?
N1 C1 C4 105.23(15) . . ?
N2 C1 N1 112.67(16) . . ?
N2 C1 H1 111.1 . . ?
N2 C1 C4 105.42(16) . . ?
C4 C1 H1 111.1 . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.5(2) . . ?
C20 C19 H19 119.8 . . ?
C3 C4 C1 101.80(16) . . ?
C3 C4 C7 110.46(16) . . ?
C3 C4 C5 112.54(16) . . ?
C7 C4 C1 111.18(16) . . ?
C5 C4 C1 104.93(15) . . ?
C5 C4 C7 114.99(17) . . ?
C16 C15 H15 120.6 . . ?
C16 C15 C14 118.8(2) . . ?
C14 C15 H15 120.6 . . ?
C39 C40 H40 120.2 . . ?
C39 C40 C35 119.6(2) . . ?
C35 C40 H40 120.2 . . ?
C24 C29 H29 119.6 . . ?
C28 C29 C24 120.8(2) . . ?
C28 C29 H29 119.6 . . ?
C25 C26 H26 119.4 . . ?
C27 C26 C25 121.3(2) . . ?
C27 C26 H26 119.4 . . ?
C24 C7 C4 119.77(16) . . ?
C8 C7 C24 119.38(17) . . ?
C8 C7 C4 120.81(18) . . ?
C6 C5 C4 102.52(16) . . ?
C6 C5 H5A 111.3 . . ?
C6 C5 H5B 111.3 . . ?
C4 C5 H5A 111.3 . . ?
C4 C5 H5B 111.3 . . ?
H5A C5 H5B 109.2 . . ?
C26 C27 C28 118.1(2) . . ?
C26 C27 C30 120.7(2) . . ?
C28 C27 C30 121.3(2) . . ?
C40 C39 H39 119.5 . . ?
C40 C39 C38 120.9(2) . . ?
C38 C39 H39 119.5 . . ?
C29 C28 H28 119.5 . . ?
C27 C28 C29 121.0(2) . . ?
C27 C28 H28 119.5 . . ?
N3 C12 H12 125.2 . . ?
C13 C12 N3 109.6(2) . . ?
C13 C12 H12 125.2 . . ?
C37 C38 C41 121.1(2) . . ?
C39 C38 C37 118.7(2) . . ?
C39 C38 C41 120.2(2) . . ?
C31 C32 H32 119.7 . . ?
C31 C32 C33 120.6(2) . . ?
C33 C32 H32 119.7 . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
C22 C21 C20 119.5(2) . . ?
C12 C13 H13 126.4 . . ?
C12 C13 C14 107.1(2) . . ?
C14 C13 H13 126.4 . . ?
C18 C23 H23 120.2 . . ?
C18 C23 C22 119.6(2) . . ?
C22 C23 H23 120.2 . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.2(2) . . ?
C21 C20 H20 119.9 . . ?
C15 C14 C11 119.0(2) . . ?
C15 C14 C13 133.8(2) . . ?
C13 C14 C11 107.23(19) . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C21 C22 C23 120.9(2) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C36 C35 S1 120.40(17) . . ?
C40 C35 S1 118.93(17) . . ?
C40 C35 C36 120.7(2) . . ?
C32 C33 H33 119.3 . . ?
C32 C33 C34 121.4(2) . . ?
C34 C33 H33 119.3 . . ?
C2 C34 C33 117.9(2) . . ?
C2 C34 H34 121.1 . . ?
C33 C34 H34 121.1 . . ?

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 C6 C5 -104.61(17) . . . . ?
S1 N1 C1 N2 -121.08(16) . . . . ?
S1 N1 C1 C4 124.56(15) . . . . ?
O1 S1 N1 C6 -60.60(16) . . . . ?
O1 S1 N1 C1 166.64(14) . . . . ?
O1 S1 C35 C36 -159.28(18) . . . . ?
O1 S1 C35 C40 22.0(2) . . . . ?
O2 S1 N1 C6 170.19(14) . . . . ?
O2 S1 N1 C1 37.43(16) . . . . ?
O2 S1 C35 C36 -28.3(2) . . . . ?
O2 S1 C35 C40 152.98(17) . . . . ?
N1 S1 C35 C36 86.34(19) . . . . ?
N1 S1 C35 C40 -92.38(18) . . . . ?
N1 C6 C5 C4 -38.9(2) . . . . ?
N1 C1 C4 C3 104.74(16) . . . . ?
N1 C1 C4 C7 -137.62(16) . . . . ?
N1 C1 C4 C5 -12.7(2) . . . . ?
N3 C11 C14 C15 -179.60(19) . . . . ?
N3 C11 C14 C13 0.4(2) . . . . ?
N3 C12 C13 C14 -0.3(3) . . . . ?
N2 C2 C34 C33 176.9(2) . . . . ?
N2 C1 C4 C3 -14.57(19) . . . . ?
N2 C1 C4 C7 103.07(18) . . . . ?
N2 C1 C4 C5 -132.03(17) . . . . ?
C6 N1 C1 N2 102.41(19) . . . . ?
C6 N1 C1 C4 -12.0(2) . . . . ?
C9 C10 C17 C16 174.3(2) . . . . ?
C9 C10 C11 N3 4.2(3) . . . . ?
C9 C10 C11 C14 -173.30(19) . . . . ?
C9 C18 C19 C20 178.8(2) . . . . ?
C9 C18 C23 C22 -178.7(2) . . . . ?
C3 C31 C32 C33 -0.5(3) . . . . ?
C3 C2 C34 C33 1.6(3) . . . . ?
C3 C4 C7 C24 -89.4(2) . . . . ?
C3 C4 C7 C8 88.3(2) . . . . ?
C3 C4 C5 C6 -78.4(2) . . . . ?
C31 C3 C2 N2 -178.85(18) . . . . ?
C31 C3 C2 C34 -2.8(3) . . . . ?
C31 C3 C4 C1 -171.7(2) . . . . ?
C31 C3 C4 C7 70.1(3) . . . . ?
C31 C3 C4 C5 -59.9(3) . . . . ?
C31 C32 C33 C34 -0.7(3) . . . . ?
C10 C9 C18 C19 63.4(3) . . . . ?
C10 C9 C18 C23 -118.3(2) . . . . ?
C10 C17 C16 C15 -0.1(3) . . . . ?
C10 C11 C14 C15 -1.6(3) . . . . ?
C10 C11 C14 C13 178.36(19) . . . . ?
C36 C37 C38 C39 0.8(3) . . . . ?
C36 C37 C38 C41 -178.5(2) . . . . ?
C17 C10 C11 N3 178.8(2) . . . . ?
C17 C10 C11 C14 1.4(3) . . . . ?
C17 C16 C15 C14 -0.1(3) . . . . ?
C24 C25 C26 C27 -0.8(3) . . . . ?
C24 C29 C28 C27 0.3(3) . . . . ?
C16 C15 C14 C11 0.9(3) . . . . ?
C16 C15 C14 C13 -179.0(2) . . . . ?
C8 C9 C10 C17 -165.60(19) . . . . ?
C8 C9 C10 C11 8.8(3) . . . . ?
C8 C9 C18 C19 -120.2(2) . . . . ?
C8 C9 C18 C23 58.1(3) . . . . ?
C25 C24 C29 C28 -1.1(3) . . . . ?
C25 C24 C7 C8 -92.5(2) . . . . ?
C25 C24 C7 C4 85.2(2) . . . . ?
C25 C26 C27 C28 0.0(3) . . . . ?
C25 C26 C27 C30 -179.7(2) . . . . ?
C11 N3 C12 C13 0.5(3) . . . . ?
C11 C10 C17 C16 -0.5(3) . . . . ?
C37 C36 C35 S1 -179.70(17) . . . . ?
C37 C36 C35 C40 -1.0(3) . . . . ?
C18 C9 C10 C17 10.6(3) . . . . ?
C18 C9 C10 C11 -174.98(18) . . . . ?
C18 C19 C20 C21 -0.1(4) . . . . ?
C18 C23 C22 C21 -0.2(4) . . . . ?
C2 N2 C1 N1 -98.10(19) . . . . ?
C2 N2 C1 C4 16.1(2) . . . . ?
C2 C3 C31 C32 2.2(3) . . . . ?
C2 C3 C4 C1 8.7(2) . . . . ?
C2 C3 C4 C7 -109.50(18) . . . . ?
C2 C3 C4 C5 120.48(18) . . . . ?
C1 N1 C6 C5 32.1(2) . . . . ?
C1 N2 C2 C3 -11.1(2) . . . . ?
C1 N2 C2 C34 173.2(2) . . . . ?
C1 C4 C7 C24 158.31(17) . . . . ?
C1 C4 C7 C8 -24.0(3) . . . . ?
C1 C4 C5 C6 31.5(2) . . . . ?
C19 C18 C23 C22 -0.4(4) . . . . ?
C4 C3 C31 C32 -177.41(19) . . . . ?
C4 C3 C2 N2 0.8(2) . . . . ?
C4 C3 C2 C34 176.87(18) . . . . ?
C40 C39 C38 C37 -0.7(4) . . . . ?
C40 C39 C38 C41 178.6(2) . . . . ?
C29 C24 C25 C26 1.4(3) . . . . ?
C29 C24 C7 C8 84.5(3) . . . . ?
C29 C24 C7 C4 -97.8(2) . . . . ?
C26 C27 C28 C29 0.3(3) . . . . ?
C7 C24 C25 C26 178.47(18) . . . . ?
C7 C24 C29 C28 -178.29(19) . . . . ?
C7 C4 C5 C6 153.97(17) . . . . ?
C5 C4 C7 C24 39.3(3) . . . . ?
C5 C4 C7 C8 -143.0(2) . . . . ?
C39 C40 C35 S1 179.88(18) . . . . ?
C39 C40 C35 C36 1.2(3) . . . . ?
C12 N3 C11 C10 -178.3(2) . . . . ?
C12 N3 C11 C14 -0.5(2) . . . . ?
C12 C13 C14 C11 -0.1(3) . . . . ?
C12 C13 C14 C15 179.9(2) . . . . ?
C32 C33 C34 C2 0.1(3) . . . . ?
C23 C18 C19 C20 0.5(3) . . . . ?
C20 C21 C22 C23 0.6(4) . . . . ?
C30 C27 C28 C29 180.0(2) . . . . ?
C22 C21 C20 C19 -0.5(4) . . . . ?
C35 S1 N1 C6 54.32(17) . . . . ?
C35 S1 N1 C1 -78.44(16) . . . . ?
C35 C36 C37 C38 0.0(3) . . . . ?
C35 C40 C39 C38 -0.3(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.99(2)
2 0.01(2)

