# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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 
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data_cxy1962_0m
_database_code_depnum_ccdc_archive 'CCDC 2194465'
loop_
_audit_author_name
_audit_author_address
'Pengfei Li'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2022-08-03 deposited with the CCDC.	2022-11-08 downloaded from the CCDC.
;
_audit_creation_date             2022-07-25
_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         'C32 H20 N2 O2 S'
_chemical_formula_sum            'C32 H20 N2 O2 S'
_chemical_formula_weight         496.56
_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      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                   10.234(3)
_cell_length_b                   10.803(3)
_cell_length_c                   21.456(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2372.1(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9347
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      30.481
_cell_measurement_theta_min      2.68
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.171
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6801
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0970 before and 0.0677 after correction.
The Ratio of minimum to maximum transmission is 0.9115.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.24
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            46780
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.540
_diffrn_reflns_theta_min         2.676
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'Bruker PHOTON II 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 0.994
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.785
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                6056
_reflns_number_total             7227
_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 (Bruker, 2018)'
_computing_data_collection       'Apex3 (Bruker 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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         0.402
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details 
;
 Flack x determined using 2331 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.00(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         7227
_refine_ls_number_restraints     138
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0448
_refine_ls_restrained_S_all      1.015
_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)+(0.0443P)²+1.0331P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.1031
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 C30A-C1 = C31A-C30A
 1.4 with sigma of 0.02
 S1A-C1 \\sim S1A-C32A \\sim S1-C32 \\sim S1-C1
 with sigma of 0.02
 C30A-C1 \\sim C32A-C31A \\sim C30-C1 \\sim C32-C31
 with sigma of 0.02
3. Restrained planarity
 C1, S1A, C32A, C31A, C30A
 with sigma of 0.05
 C1, C30, C31, C32, S1
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
S1 \\sim C30 \\sim C1 \\sim C32 \\sim C31 \\sim S1A \\sim C32A \\sim C31A \\sim
C30A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within
2A
Uanis(C31A) = Uanis(C31)
Uanis(C32A) = Uanis(C32)
Uanis(C30A) = Uanis(C30)
Uanis(S1) = Uanis(S1A)
5. Others
 Sof(S1A)=Sof(C32A)=Sof(H32A)=Sof(C31A)=Sof(H31A)=Sof(C30A)=Sof(H30A)=1-FVAR(1)
 Sof(S1)=Sof(C30)=Sof(H30)=Sof(C32)=Sof(H32)=Sof(C31)=Sof(H31)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 N2(H2A), C30(H30), C32(H32), C8(H8), C29(H29), C12(H12), C28(H28), C10(H10),
 C19(H19), C25(H25), C31(H31), C27(H27), C18(H18), C23(H23), C22(H22), C11(H11),
  C26(H26), C9(H9), C24(H24), C32A(H32A), C31A(H31A), C30A(H30A)
6.b 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 0.77231(12) 0.03500(14) -0.05206(6) 0.0186(3) Uani 0.711(3) 1 d D U P A 1
O2 O 0.84110(17) -0.08663(16) 0.09446(9) 0.0204(4) Uani 1 1 d . . . . .
H2 H 0.876019 -0.156852 0.096748 0.031 Uiso 1 1 calc R U . . .
O1 O 0.9650(2) 0.68950(17) 0.11031(10) 0.0295(4) Uani 1 1 d . . . . .
N1 N 0.81095(18) 0.29528(18) 0.12062(9) 0.0143(4) Uani 1 1 d . . . . .
N2 N 0.9012(2) 0.49098(17) 0.08358(10) 0.0168(4) Uani 1 1 d . . . . .
H2A H 0.848162 0.510854 0.052885 0.020 Uiso 1 1 calc R U . . .
C30 C 1.0105(7) 0.0962(7) -0.0565(4) 0.0250(14) Uani 0.711(3) 1 d D U P A 1
H30 H 1.091886 0.133796 -0.046893 0.030 Uiso 0.711(3) 1 calc R U P A 1
C1 C 0.9003(2) 0.1069(2) -0.01769(10) 0.0147(4) Uani 1 1 d D U . . .
C32 C 0.8644(4) -0.0102(5) -0.11492(19) 0.0192(9) Uani 0.711(3) 1 d D U P A 1
H32 H 0.830654 -0.055649 -0.149226 0.023 Uiso 0.711(3) 1 calc R U P A 1
C13 C 0.7327(2) 0.2963(2) 0.17265(10) 0.0147(4) Uani 1 1 d . . . . .
C16 C 0.6309(2) 0.0032(2) 0.09190(10) 0.0138(4) Uani 1 1 d . . . . .
C4 C 0.9275(2) 0.3626(2) 0.10171(10) 0.0143(4) Uani 1 1 d . . . . .
C8 C 1.0755(2) 0.2923(2) 0.19440(11) 0.0208(5) Uani 1 1 d . . . . .
H8 H 1.063249 0.206429 0.186903 0.025 Uiso 1 1 calc R U . . .
C29 C 0.7289(2) 0.3773(2) 0.22364(11) 0.0179(4) Uani 1 1 d . . . . .
H29 H 0.785482 0.446822 0.226075 0.022 Uiso 1 1 calc R U . . .
C12 C 0.9709(2) 0.2841(2) 0.04719(10) 0.0146(4) Uani 1 1 d . . . . .
H12 H 1.046965 0.300488 0.023164 0.017 Uiso 1 1 calc R U . . .
C15 C 0.6868(2) 0.1231(2) 0.11135(10) 0.0131(4) Uani 1 1 d . . . . .
C3 C 0.7874(2) 0.1896(2) 0.08506(10) 0.0130(4) Uani 1 1 d . . . . .
C2 C 0.8893(2) 0.1879(2) 0.03646(10) 0.0138(4) Uani 1 1 d . . . . .
C6 C 1.0378(2) 0.5067(2) 0.16699(11) 0.0172(5) Uani 1 1 d . . . . .
C14 C 0.6504(2) 0.1914(2) 0.16776(10) 0.0139(4) Uani 1 1 d . . . . .
C28 C 0.6403(2) 0.3524(2) 0.26988(11) 0.0184(5) Uani 1 1 d . . . . .
H28 H 0.635853 0.405246 0.305189 0.022 Uiso 1 1 calc R U . . .
C7 C 1.0204(2) 0.3809(2) 0.15618(10) 0.0148(4) Uani 1 1 d . . . . .
C21 C 0.4932(2) -0.0112(2) 0.08246(10) 0.0153(4) Uani 1 1 d . . . . .
C17 C 0.7106(2) -0.0997(2) 0.08523(11) 0.0166(5) Uani 1 1 d . . . . .
C10 C 1.1669(3) 0.4604(3) 0.25575(13) 0.0331(7) Uani 1 1 d . . . . .
H10 H 1.217468 0.486179 0.290546 0.040 Uiso 1 1 calc R U . . .
C19 C 0.5281(3) -0.2302(2) 0.05809(11) 0.0232(5) Uani 1 1 d . . . . .
H19 H 0.494988 -0.308498 0.045525 0.028 Uiso 1 1 calc R U . . .
C25 C 0.3045(3) -0.1449(3) 0.05871(12) 0.0244(6) Uani 1 1 d . . . . .
H25 H 0.270175 -0.224206 0.048759 0.029 Uiso 1 1 calc R U . . .
C31 C 0.9910(4) 0.0263(4) -0.1101(3) 0.0205(9) Uani 0.711(3) 1 d D U P A 1
H31 H 1.057385 0.006748 -0.139492 0.025 Uiso 0.711(3) 1 calc R U P A 1
C27 C 0.5550(3) 0.2489(2) 0.26601(11) 0.0209(5) Uani 1 1 d . . . . .
H27 H 0.493390 0.234724 0.298364 0.025 Uiso 1 1 calc R U . . .
C18 C 0.6584(3) -0.2164(2) 0.06852(11) 0.0218(5) Uani 1 1 d . . . . .
H18 H 0.714869 -0.285765 0.064570 0.026 Uiso 1 1 calc R U . . .
C23 C 0.2716(3) 0.0718(3) 0.08053(12) 0.0233(5) Uani 1 1 d . . . . .
H23 H 0.213646 0.139939 0.084746 0.028 Uiso 1 1 calc R U . . .
C5 C 0.9662(2) 0.5773(2) 0.11849(12) 0.0191(5) Uani 1 1 d . . . . .
C20 C 0.4416(3) -0.1296(2) 0.06572(11) 0.0198(5) Uani 1 1 d . . . . .
C22 C 0.4039(2) 0.0889(2) 0.08844(11) 0.0179(5) Uani 1 1 d . . . . .
H22 H 0.436062 0.169077 0.098083 0.021 Uiso 1 1 calc R U . . .
C11 C 1.1115(3) 0.5493(3) 0.21721(12) 0.0259(6) Uani 1 1 d . . . . .
H11 H 1.123294 0.635247 0.224741 0.031 Uiso 1 1 calc R U . . .
C26 C 0.5601(2) 0.1687(2) 0.21596(11) 0.0174(5) Uani 1 1 d . . . . .
H26 H 0.503486 0.099099 0.214080 0.021 Uiso 1 1 calc R U . . .
C9 C 1.1503(3) 0.3347(3) 0.24472(13) 0.0308(6) Uani 1 1 d . . . . .
H9 H 1.190407 0.276452 0.271801 0.037 Uiso 1 1 calc R U . . .
C24 C 0.2218(3) -0.0473(3) 0.06609(12) 0.0280(6) Uani 1 1 d . . . . .
H24 H 0.130258 -0.058985 0.061553 0.034 Uiso 1 1 calc R U . . .
S1A S 1.0346(4) 0.0986(5) -0.0601(2) 0.0186(3) Uani 0.289(3) 1 d D U P A 2
C32A C 0.9585(14) 0.0131(11) -0.1168(6) 0.0192(9) Uani 0.289(3) 1 d D U P A 2
H32A H 1.000774 -0.011618 -0.154196 0.023 Uiso 0.289(3) 1 calc R U P A 2
C31A C 0.8338(14) -0.0158(13) -0.1038(6) 0.0205(9) Uani 0.289(3) 1 d D U P A 2
H31A H 0.779141 -0.067580 -0.128266 0.025 Uiso 0.289(3) 1 calc R U P A 2
C30A C 0.7975(16) 0.0434(13) -0.0478(8) 0.0250(14) Uani 0.289(3) 1 d D U P A 2
H30A H 0.711029 0.040687 -0.031726 0.030 Uiso 0.289(3) 1 calc R U P A 2


_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 C1 1.692(3) . ?
S1 C32 1.717(4) . ?
O2 H2 0.8400 . ?
O2 C17 1.358(3) . ?
O1 C5 1.225(3) . ?
N1 C13 1.374(3) . ?
N1 C4 1.455(3) . ?
N1 C3 1.394(3) . ?
N2 H2A 0.8800 . ?
N2 C4 1.465(3) . ?
N2 C5 1.369(3) . ?
C30 H30 0.9500 . ?
C30 C1 1.407(7) . ?
C30 C31 1.390(9) . ?
C1 C2 1.459(3) . ?
C1 S1A 1.651(5) . ?
C1 C30A 1.414(13) . ?
C32 H32 0.9500 . ?
C32 C31 1.358(5) . ?
C13 C29 1.401(3) . ?
C13 C14 1.417(3) . ?
C16 C15 1.475(3) . ?
C16 C21 1.432(3) . ?
C16 C17 1.386(3) . ?
C4 C12 1.511(3) . ?
C4 C7 1.519(3) . ?
C8 H8 0.9500 . ?
C8 C7 1.381(3) . ?
C8 C9 1.400(4) . ?
C29 H29 0.9500 . ?
C29 C28 1.371(3) . ?
C12 H12 0.9500 . ?
C12 C2 1.353(3) . ?
C15 C3 1.377(3) . ?
C15 C14 1.466(3) . ?
C3 C2 1.474(3) . ?
C6 C7 1.390(3) . ?
C6 C5 1.484(3) . ?
C6 C11 1.393(3) . ?
C14 C26 1.408(3) . ?
C28 H28 0.9500 . ?
C28 C27 1.420(4) . ?
C21 C20 1.430(3) . ?
C21 C22 1.422(3) . ?
C17 C18 1.416(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.389(4) . ?
C10 C9 1.388(4) . ?
C19 H19 0.9500 . ?
C19 C18 1.360(4) . ?
C19 C20 1.412(4) . ?
C25 H25 0.9500 . ?
C25 C20 1.420(4) . ?
C25 C24 1.362(4) . ?
C31 H31 0.9500 . ?
C27 H27 0.9500 . ?
C27 C26 1.381(3) . ?
C18 H18 0.9500 . ?
C23 H23 0.9500 . ?
C23 C22 1.376(3) . ?
C23 C24 1.418(4) . ?
C22 H22 0.9500 . ?
C11 H11 0.9500 . ?
C26 H26 0.9500 . ?
C9 H9 0.9500 . ?
C24 H24 0.9500 . ?
S1A C32A 1.714(11) . ?
C32A H32A 0.9500 . ?
C32A C31A 1.342(13) . ?
C31A H31A 0.9500 . ?
C31A C30A 1.410(19) . ?
C30A H30A 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
C1 S1 C32 92.7(2) . . ?
C17 O2 H2 109.5 . . ?
C13 N1 C4 134.45(19) . . ?
C13 N1 C3 110.54(19) . . ?
C3 N1 C4 113.47(18) . . ?
C4 N2 H2A 122.9 . . ?
C5 N2 H2A 122.9 . . ?
C5 N2 C4 114.23(19) . . ?
C1 C30 H30 122.6 . . ?
C31 C30 H30 122.6 . . ?
C31 C30 C1 114.9(6) . . ?
C30 C1 S1 108.9(4) . . ?
C30 C1 C2 125.7(4) . . ?
C2 C1 S1 124.22(18) . . ?
C2 C1 S1A 122.4(2) . . ?
C30A C1 C2 126.7(8) . . ?
C30A C1 S1A 109.9(8) . . ?
S1 C32 H32 123.8 . . ?
C31 C32 S1 112.5(4) . . ?
C31 C32 H32 123.8 . . ?
N1 C13 C29 131.0(2) . . ?
N1 C13 C14 106.26(19) . . ?
C29 C13 C14 122.7(2) . . ?
C21 C16 C15 121.1(2) . . ?
C17 C16 C15 120.4(2) . . ?
C17 C16 C21 118.5(2) . . ?
N1 C4 N2 113.34(18) . . ?
N1 C4 C12 100.16(18) . . ?
N1 C4 C7 111.33(18) . . ?
N2 C4 C12 112.30(19) . . ?
N2 C4 C7 101.31(18) . . ?
C12 C4 C7 118.98(19) . . ?
C7 C8 H8 121.5 . . ?
C7 C8 C9 117.0(2) . . ?
C9 C8 H8 121.5 . . ?
C13 C29 H29 121.3 . . ?
C28 C29 C13 117.5(2) . . ?
C28 C29 H29 121.3 . . ?
C4 C12 H12 123.8 . . ?
C2 C12 C4 112.4(2) . . ?
C2 C12 H12 123.8 . . ?
C3 C15 C16 129.2(2) . . ?
C3 C15 C14 105.40(19) . . ?
C14 C15 C16 125.2(2) . . ?
N1 C3 C2 105.97(19) . . ?
C15 C3 N1 109.41(19) . . ?
C15 C3 C2 144.3(2) . . ?
C1 C2 C3 128.7(2) . . ?
C12 C2 C1 123.2(2) . . ?
C12 C2 C3 107.86(19) . . ?
C7 C6 C5 108.8(2) . . ?
C7 C6 C11 121.4(2) . . ?
C11 C6 C5 129.8(2) . . ?
C13 C14 C15 108.23(19) . . ?
C26 C14 C13 118.4(2) . . ?
C26 C14 C15 133.3(2) . . ?
C29 C28 H28 119.4 . . ?
C29 C28 C27 121.3(2) . . ?
C27 C28 H28 119.4 . . ?
C8 C7 C4 128.5(2) . . ?
C8 C7 C6 121.8(2) . . ?
C6 C7 C4 109.6(2) . . ?
C20 C21 C16 119.8(2) . . ?
C22 C21 C16 122.5(2) . . ?
C22 C21 C20 117.7(2) . . ?
O2 C17 C16 118.7(2) . . ?
O2 C17 C18 120.0(2) . . ?
C16 C17 C18 121.3(2) . . ?
C11 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
C9 C10 C11 121.7(3) . . ?
C18 C19 H19 119.6 . . ?
C18 C19 C20 120.8(2) . . ?
C20 C19 H19 119.6 . . ?
C20 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C24 C25 C20 120.8(2) . . ?
C30 C31 H31 124.6 . . ?
C32 C31 C30 110.9(6) . . ?
C32 C31 H31 124.6 . . ?
C28 C27 H27 119.5 . . ?
C26 C27 C28 121.0(2) . . ?
C26 C27 H27 119.5 . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.6(2) . . ?
C19 C18 H18 119.7 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.2(3) . . ?
C24 C23 H23 119.9 . . ?
O1 C5 N2 126.2(2) . . ?
O1 C5 C6 127.9(2) . . ?
N2 C5 C6 105.9(2) . . ?
C19 C20 C21 119.1(2) . . ?
C19 C20 C25 121.2(2) . . ?
C25 C20 C21 119.7(2) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 C21 121.3(2) . . ?
C23 C22 H22 119.4 . . ?
C6 C11 H11 121.5 . . ?
C10 C11 C6 116.9(3) . . ?
C10 C11 H11 121.5 . . ?
C14 C26 H26 120.4 . . ?
C27 C26 C14 119.1(2) . . ?
C27 C26 H26 120.4 . . ?
C8 C9 H9 119.4 . . ?
C10 C9 C8 121.2(3) . . ?
C10 C9 H9 119.4 . . ?
C25 C24 C23 120.3(2) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C1 S1A C32A 92.4(6) . . ?
S1A C32A H32A 122.9 . . ?
C31A C32A S1A 114.2(13) . . ?
C31A C32A H32A 122.9 . . ?
C32A C31A H31A 125.6 . . ?
C32A C31A C30A 108.8(15) . . ?
C30A C31A H31A 125.6 . . ?
C1 C30A H30A 122.8 . . ?
C31A C30A C1 114.4(15) . . ?
C31A C30A H30A 122.8 . . ?

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 C1 C2 C12 -149.6(2) . . . . ?
S1 C1 C2 C3 24.9(4) . . . . ?
S1 C32 C31 C30 -2.9(5) . . . . ?
O2 C17 C18 C19 -178.9(2) . . . . ?
N1 C13 C29 C28 -178.6(2) . . . . ?
N1 C13 C14 C15 2.6(2) . . . . ?
N1 C13 C14 C26 179.2(2) . . . . ?
N1 C4 C12 C2 0.9(2) . . . . ?
N1 C4 C7 C8 56.4(3) . . . . ?
N1 C4 C7 C6 -119.0(2) . . . . ?
N1 C3 C2 C1 -171.3(2) . . . . ?
N1 C3 C2 C12 3.9(2) . . . . ?
N2 C4 C12 C2 -119.7(2) . . . . ?
N2 C4 C7 C8 177.2(2) . . . . ?
N2 C4 C7 C6 1.8(2) . . . . ?
C30 C1 C2 C12 16.7(5) . . . . ?
C30 C1 C2 C3 -168.8(4) . . . . ?
C1 S1 C32 C31 1.0(3) . . . . ?
C1 C30 C31 C32 4.0(7) . . . . ?
C1 S1A C32A C31A -3.0(8) . . . . ?
C32 S1 C1 C30 1.2(4) . . . . ?
C32 S1 C1 C2 169.5(2) . . . . ?
C13 N1 C4 N2 -74.4(3) . . . . ?
C13 N1 C4 C12 165.8(2) . . . . ?
C13 N1 C4 C7 39.1(3) . . . . ?
C13 N1 C3 C15 3.8(3) . . . . ?
C13 N1 C3 C2 -171.42(18) . . . . ?
C13 C29 C28 C27 -0.5(3) . . . . ?
C13 C14 C26 C27 0.0(3) . . . . ?
C16 C15 C3 N1 -177.4(2) . . . . ?
C16 C15 C3 C2 -5.3(5) . . . . ?
C16 C15 C14 C13 175.3(2) . . . . ?
C16 C15 C14 C26 -0.6(4) . . . . ?
C16 C21 C20 C19 -0.7(3) . . . . ?
C16 C21 C20 C25 177.6(2) . . . . ?
C16 C21 C22 C23 -178.5(2) . . . . ?
C16 C17 C18 C19 0.5(4) . . . . ?
C4 N1 C13 C29 10.0(4) . . . . ?
C4 N1 C13 C14 -168.4(2) . . . . ?
C4 N1 C3 C15 171.79(18) . . . . ?
C4 N1 C3 C2 -3.5(2) . . . . ?
C4 N2 C5 O1 176.2(2) . . . . ?
C4 N2 C5 C6 -3.3(3) . . . . ?
C4 C12 C2 C1 172.6(2) . . . . ?
C4 C12 C2 C3 -3.0(3) . . . . ?
C29 C13 C14 C15 -175.9(2) . . . . ?
C29 C13 C14 C26 0.7(3) . . . . ?
C29 C28 C27 C26 1.2(4) . . . . ?
C12 C4 C7 C8 -59.2(3) . . . . ?
C12 C4 C7 C6 125.4(2) . . . . ?
C15 C16 C21 C20 -177.8(2) . . . . ?
C15 C16 C21 C22 2.8(3) . . . . ?
C15 C16 C17 O2 -2.6(3) . . . . ?
C15 C16 C17 C18 178.0(2) . . . . ?
C15 C3 C2 C1 16.4(5) . . . . ?
C15 C3 C2 C12 -168.4(3) . . . . ?
C15 C14 C26 C27 175.6(2) . . . . ?
C3 N1 C13 C29 174.4(2) . . . . ?
C3 N1 C13 C14 -3.9(2) . . . . ?
C3 N1 C4 N2 121.5(2) . . . . ?
C3 N1 C4 C12 1.7(2) . . . . ?
C3 N1 C4 C7 -125.0(2) . . . . ?
C3 C15 C14 C13 -0.4(2) . . . . ?
C3 C15 C14 C26 -176.3(2) . . . . ?
C2 C1 S1A C32A -169.9(5) . . . . ?
C2 C1 C30A C31A 172.3(8) . . . . ?
C14 C13 C29 C28 -0.4(3) . . . . ?
C14 C15 C3 N1 -2.0(2) . . . . ?
C14 C15 C3 C2 170.1(3) . . . . ?
C28 C27 C26 C14 -0.9(4) . . . . ?
C7 C4 C12 C2 122.3(2) . . . . ?
C7 C8 C9 C10 0.6(4) . . . . ?
C7 C6 C5 O1 -175.1(3) . . . . ?
C7 C6 C5 N2 4.4(3) . . . . ?
C7 C6 C11 C10 0.2(4) . . . . ?
C21 C16 C15 C3 -128.0(3) . . . . ?
C21 C16 C15 C14 57.4(3) . . . . ?
C21 C16 C17 O2 -179.6(2) . . . . ?
C21 C16 C17 C18 1.0(3) . . . . ?
C17 C16 C15 C3 55.1(3) . . . . ?
C17 C16 C15 C14 -119.5(2) . . . . ?
C17 C16 C21 C20 -0.8(3) . . . . ?
C17 C16 C21 C22 179.8(2) . . . . ?
C31 C30 C1 S1 -3.2(6) . . . . ?
C31 C30 C1 C2 -171.2(4) . . . . ?
C18 C19 C20 C21 2.2(4) . . . . ?
C18 C19 C20 C25 -176.0(2) . . . . ?
C5 N2 C4 N1 120.4(2) . . . . ?
C5 N2 C4 C12 -127.0(2) . . . . ?
C5 N2 C4 C7 1.1(2) . . . . ?
C5 C6 C7 C4 -3.8(3) . . . . ?
C5 C6 C7 C8 -179.6(2) . . . . ?
C5 C6 C11 C10 179.4(3) . . . . ?
C20 C21 C22 C23 2.2(3) . . . . ?
C20 C19 C18 C17 -2.2(4) . . . . ?
C20 C25 C24 C23 0.4(4) . . . . ?
C22 C21 C20 C19 178.6(2) . . . . ?
C22 C21 C20 C25 -3.0(3) . . . . ?
C22 C23 C24 C25 -1.3(4) . . . . ?
C11 C6 C7 C4 175.5(2) . . . . ?
C11 C6 C7 C8 -0.2(4) . . . . ?
C11 C6 C5 O1 5.6(4) . . . . ?
C11 C6 C5 N2 -174.9(2) . . . . ?
C11 C10 C9 C8 -0.7(5) . . . . ?
C9 C8 C7 C4 -175.0(2) . . . . ?
C9 C8 C7 C6 -0.1(4) . . . . ?
C9 C10 C11 C6 0.3(4) . . . . ?
C24 C25 C20 C21 1.8(4) . . . . ?
C24 C25 C20 C19 -179.9(2) . . . . ?
C24 C23 C22 C21 0.0(4) . . . . ?
S1A C1 C2 C12 17.7(4) . . . . ?
S1A C1 C2 C3 -167.8(3) . . . . ?
S1A C1 C30A C31A 2.9(13) . . . . ?
S1A C32A C31A C30A 5.0(13) . . . . ?
C32A C31A C30A C1 -5.1(16) . . . . ?
C30A C1 C2 C12 -150.4(8) . . . . ?
C30A C1 C2 C3 24.1(9) . . . . ?
C30A C1 S1A C32A 0.0(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
