# 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. 
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#######################################################################

data_070101_0m_pl
_audit_block_doi                 10.5517/ccdc.csd.cc2dxl0y
_database_code_depnum_ccdc_archive 'CCDC 2232000'
loop_
_audit_author_name
_audit_author_address
'xinyuan wang'
;ZheJiang Normal University
China
;
_audit_update_record             
;
2023-02-13 deposited with the CCDC.	2023-06-01 downloaded from the CCDC.
;
_audit_creation_date             2023-02-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H34 N2 O5 S'
_chemical_formula_sum            'C42 H34 N2 O5 S'
_chemical_formula_weight         678.77
_chemical_absolute_configuration ?
_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                   10.9916(5)
_cell_length_b                   13.2198(8)
_cell_length_c                   23.8003(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3458.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   0.984
_shelx_estimated_absorpt_T_min   0.968
_exptl_absorpt_coefficient_mu    0.143
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            38329
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_min         2.410
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.791
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                5943
_reflns_number_total             7903
_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       ?
_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, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.126
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.034
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.11(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         7903
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0429
_refine_ls_restrained_S_all      1.062
_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)+(0.0470P)²+0.1413P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0902
_refine_ls_wR_factor_ref         0.1033
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 1.10506
 -0.10506
2.a Ternary CH refined with riding coordinates:
 C14(H14)
2.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C36(H36A,H36B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C16(H16), C17(H17), C18(H18),
 C20(H20), C23(H23), C24(H24), C26(H26), C27(H27), C32(H32), C33(H33), C34(H34),
  C35(H35), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42)
2.d Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 -0.24824(7) 0.66043(6) 0.15321(3) 0.05143(19) Uani 1 1 d . . . . .
O1 O 0.23265(18) 0.57502(17) 0.28934(9) 0.0585(5) Uani 1 1 d . . . . .
O2 O -0.23265(19) 0.49862(16) 0.23780(9) 0.0571(5) Uani 1 1 d . . . . .
O3 O 0.05079(16) 0.68757(15) 0.14267(7) 0.0473(5) Uani 1 1 d . . . . .
O4 O -0.19946(19) 0.73902(19) 0.11871(9) 0.0647(6) Uani 1 1 d . . . . .
O5 O -0.3128(2) 0.5782(2) 0.12896(9) 0.0686(6) Uani 1 1 d . . . . .
N1 N -0.1223(2) 0.61199(18) 0.18608(9) 0.0453(5) Uani 1 1 d . . . . .
N2 N 0.1598(2) 0.53148(19) 0.37592(11) 0.0496(6) Uani 1 1 d . . . . .
C1 C 0.2240(3) 0.7446(3) 0.06228(12) 0.0654(9) Uani 1 1 d . . . . .
H1 H 0.148167 0.721624 0.050552 0.079 Uiso 1 1 calc R U . . .
C2 C 0.3133(4) 0.7619(3) 0.02321(16) 0.0880(13) Uani 1 1 d . . . . .
H2 H 0.297903 0.750729 -0.014710 0.106 Uiso 1 1 calc R U . . .
C3 C 0.4257(4) 0.7958(4) 0.0403(2) 0.0968(15) Uani 1 1 d . . . . .
H3 H 0.486338 0.807675 0.013924 0.116 Uiso 1 1 calc R U . . .
C4 C 0.4483(3) 0.8120(4) 0.0960(2) 0.0941(14) Uani 1 1 d . . . . .
H4 H 0.524433 0.834735 0.107387 0.113 Uiso 1 1 calc R U . . .
C5 C 0.3588(3) 0.7948(3) 0.13517(15) 0.0717(10) Uani 1 1 d . . . . .
H5 H 0.374785 0.806192 0.173017 0.086 Uiso 1 1 calc R U . . .
C6 C 0.2450(3) 0.7608(2) 0.11877(11) 0.0487(6) Uani 1 1 d . . . . .
C7 C 0.1526(2) 0.7395(2) 0.16108(12) 0.0445(6) Uani 1 1 d . . . . .
C8 C 0.1453(2) 0.7555(2) 0.21729(11) 0.0439(6) Uani 1 1 d . . . . .
H8 H 0.202589 0.788311 0.239533 0.053 Uiso 1 1 calc R U . . .
C9 C 0.0332(2) 0.7126(2) 0.23584(11) 0.0417(6) Uani 1 1 d . . . . .
C10 C -0.0188(2) 0.6743(2) 0.18953(11) 0.0439(6) Uani 1 1 d . . . . .
C11 C -0.1350(2) 0.5359(2) 0.22795(12) 0.0451(6) Uani 1 1 d . . . . .
C12 C -0.0186(2) 0.5080(2) 0.25891(12) 0.0448(6) Uani 1 1 d . . . . .
H12A H 0.048635 0.509559 0.232538 0.054 Uiso 1 1 calc R U . . .
H12B H -0.025948 0.439231 0.272759 0.054 Uiso 1 1 calc R U . . .
C13 C 0.0116(2) 0.5792(2) 0.30927(11) 0.0394(6) Uani 1 1 d . . . . .
C14 C -0.0205(2) 0.69103(19) 0.29289(10) 0.0398(6) Uani 1 1 d . . . . .
H14 H -0.108686 0.690823 0.286866 0.048 Uiso 1 1 calc R U . . .
C15 C 0.0008(3) 0.7722(2) 0.33664(10) 0.0440(6) Uani 1 1 d . . . . .
C16 C 0.1153(3) 0.7990(2) 0.35628(12) 0.0530(7) Uani 1 1 d . . . . .
H16 H 0.183592 0.763193 0.344577 0.064 Uiso 1 1 calc R U . . .
C17 C 0.1276(4) 0.8791(3) 0.39337(14) 0.0670(9) Uani 1 1 d . . . . .
H17 H 0.204232 0.896718 0.406753 0.080 Uiso 1 1 calc R U . . .
C18 C 0.0267(4) 0.9330(3) 0.41052(14) 0.0705(10) Uani 1 1 d . . . . .
H18 H 0.036579 0.987289 0.434956 0.085 Uiso 1 1 calc R U . . .
C19 C -0.0878(4) 0.9081(2) 0.39227(13) 0.0633(9) Uani 1 1 d . . . . .
C20 C -0.0989(3) 0.8268(2) 0.35553(11) 0.0510(7) Uani 1 1 d . . . . .
H20 H -0.176074 0.808393 0.343166 0.061 Uiso 1 1 calc R U . . .
C21 C -0.1992(4) 0.9673(3) 0.40980(19) 0.0941(14) Uani 1 1 d . . . . .
H21A H -0.178449 1.012044 0.440095 0.141 Uiso 1 1 calc R U . . .
H21B H -0.261551 0.921386 0.421931 0.141 Uiso 1 1 calc R U . . .
H21C H -0.228408 1.006155 0.378487 0.141 Uiso 1 1 calc R U . . .
C22 C -0.3335(2) 0.7168(2) 0.20677(12) 0.0488(7) Uani 1 1 d . . . . .
C23 C -0.3061(3) 0.8155(2) 0.22198(13) 0.0561(8) Uani 1 1 d . . . . .
H23 H -0.242215 0.849656 0.204760 0.067 Uiso 1 1 calc R U . . .
C24 C -0.3746(3) 0.8623(3) 0.26293(14) 0.0628(8) Uani 1 1 d . . . . .
H24 H -0.357067 0.928611 0.273059 0.075 Uiso 1 1 calc R U . . .
C25 C -0.4696(3) 0.8117(3) 0.28929(14) 0.0645(9) Uani 1 1 d . . . . .
C26 C -0.4947(3) 0.7129(3) 0.27330(15) 0.0705(10) Uani 1 1 d . . . . .
H26 H -0.558107 0.678324 0.290649 0.085 Uiso 1 1 calc R U . . .
C27 C -0.4278(3) 0.6650(3) 0.23241(14) 0.0620(8) Uani 1 1 d . . . . .
H27 H -0.445674 0.598776 0.222110 0.074 Uiso 1 1 calc R U . . .
C28 C -0.5449(4) 0.8644(4) 0.33312(17) 0.0924(13) Uani 1 1 d . . . . .
H28A H -0.492962 0.904531 0.356675 0.139 Uiso 1 1 calc R U . . .
H28B H -0.586506 0.815036 0.355600 0.139 Uiso 1 1 calc R U . . .
H28C H -0.603488 0.907450 0.315076 0.139 Uiso 1 1 calc R U . . .
C29 C -0.0457(2) 0.5478(2) 0.36430(11) 0.0420(6) Uani 1 1 d . . . . .
C30 C 0.0455(3) 0.5207(2) 0.40210(12) 0.0473(7) Uani 1 1 d . . . . .
C31 C 0.1487(2) 0.5637(2) 0.32204(12) 0.0448(6) Uani 1 1 d . . . . .
C32 C -0.1659(3) 0.5419(2) 0.38092(13) 0.0526(7) Uani 1 1 d . . . . .
H32 H -0.228065 0.559501 0.356274 0.063 Uiso 1 1 calc R U . . .
C33 C -0.1925(3) 0.5094(3) 0.43508(14) 0.0618(9) Uani 1 1 d . . . . .
H33 H -0.273054 0.505147 0.446748 0.074 Uiso 1 1 calc R U . . .
C34 C -0.1009(4) 0.4834(3) 0.47146(14) 0.0654(9) Uani 1 1 d . . . . .
H34 H -0.120790 0.461901 0.507516 0.078 Uiso 1 1 calc R U . . .
C35 C 0.0204(3) 0.4884(3) 0.45586(13) 0.0627(8) Uani 1 1 d . . . . .
H35 H 0.082246 0.470664 0.480657 0.075 Uiso 1 1 calc R U . . .
C36 C 0.2779(3) 0.5043(3) 0.39956(15) 0.0612(8) Uani 1 1 d . . . . .
H36A H 0.327636 0.474886 0.370116 0.073 Uiso 1 1 calc R U . . .
H36B H 0.265874 0.452945 0.428136 0.073 Uiso 1 1 calc R U . . .
C37 C 0.3460(3) 0.5919(2) 0.42525(13) 0.0541(7) Uani 1 1 d . . . . .
C38 C 0.2889(3) 0.6656(3) 0.45673(15) 0.0738(10) Uani 1 1 d . . . . .
H38 H 0.204939 0.663053 0.461401 0.089 Uiso 1 1 calc R U . . .
C39 C 0.3535(5) 0.7426(3) 0.48125(17) 0.0867(12) Uani 1 1 d . . . . .
H39 H 0.313278 0.791264 0.502511 0.104 Uiso 1 1 calc R U . . .
C40 C 0.4758(4) 0.7480(4) 0.4746(2) 0.0968(15) Uani 1 1 d . . . . .
H40 H 0.519639 0.799541 0.491861 0.116 Uiso 1 1 calc R U . . .
C41 C 0.5346(4) 0.6778(4) 0.4425(2) 0.1084(17) Uani 1 1 d . . . . .
H41 H 0.618161 0.682399 0.436977 0.130 Uiso 1 1 calc R U . . .
C42 C 0.4694(3) 0.5998(3) 0.41831(19) 0.0793(11) Uani 1 1 d . . . . .
H42 H 0.510099 0.551699 0.396862 0.095 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 O4 1.429(2) . ?
S1 O5 1.420(2) . ?
S1 N1 1.714(2) . ?
S1 C22 1.749(3) . ?
O1 C31 1.216(3) . ?
O2 C11 1.204(3) . ?
O3 C7 1.384(3) . ?
O3 C10 1.364(3) . ?
N1 C10 1.406(3) . ?
N1 C11 1.423(4) . ?
N2 C30 1.410(4) . ?
N2 C31 1.357(4) . ?
N2 C36 1.460(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.371(5) . ?
C1 C6 1.381(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.376(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.364(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.375(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.386(4) . ?
C6 C7 1.458(4) . ?
C7 C8 1.357(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.427(4) . ?
C9 C10 1.341(4) . ?
C9 C14 1.508(3) . ?
C11 C12 1.521(4) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.560(4) . ?
C13 C14 1.569(4) . ?
C13 C29 1.511(4) . ?
C13 C31 1.551(4) . ?
C14 H14 0.9800 . ?
C14 C15 1.513(4) . ?
C15 C16 1.388(4) . ?
C15 C20 1.388(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.386(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.379(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.372(5) . ?
C19 C20 1.391(4) . ?
C19 C21 1.513(5) . ?
C20 H20 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.388(4) . ?
C22 C27 1.384(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.379(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.389(5) . ?
C25 C26 1.389(5) . ?
C25 C28 1.503(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.374(5) . ?
C27 H27 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.394(4) . ?
C29 C32 1.381(4) . ?
C30 C35 1.377(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.390(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.371(5) . ?
C34 H34 0.9300 . ?
C34 C35 1.386(5) . ?
C35 H35 0.9300 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37 1.508(4) . ?
C37 C38 1.381(5) . ?
C37 C42 1.370(5) . ?
C38 H38 0.9300 . ?
C38 C39 1.371(5) . ?
C39 H39 0.9300 . ?
C39 C40 1.356(6) . ?
C40 H40 0.9300 . ?
C40 C41 1.365(6) . ?
C41 H41 0.9300 . ?
C41 C42 1.381(6) . ?
C42 H42 0.9300 . ?

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
O4 S1 N1 103.35(12) . . ?
O4 S1 C22 108.09(15) . . ?
O5 S1 O4 120.69(14) . . ?
O5 S1 N1 107.63(13) . . ?
O5 S1 C22 110.75(15) . . ?
N1 S1 C22 105.02(12) . . ?
C10 O3 C7 105.0(2) . . ?
C10 N1 S1 117.46(19) . . ?
C10 N1 C11 116.9(2) . . ?
C11 N1 S1 120.33(18) . . ?
C30 N2 C36 126.7(3) . . ?
C31 N2 C30 111.7(2) . . ?
C31 N2 C36 121.5(3) . . ?
C2 C1 H1 119.5 . . ?
C2 C1 C6 121.0(4) . . ?
C6 C1 H1 119.5 . . ?
C1 C2 H2 120.1 . . ?
C1 C2 C3 119.7(4) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.2(4) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.2(4) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.6(4) . . ?
C6 C5 H5 119.7 . . ?
C1 C6 C5 118.4(3) . . ?
C1 C6 C7 121.8(3) . . ?
C5 C6 C7 119.8(3) . . ?
O3 C7 C6 116.1(2) . . ?
C8 C7 O3 110.0(2) . . ?
C8 C7 C6 133.8(3) . . ?
C7 C8 H8 126.5 . . ?
C7 C8 C9 107.1(2) . . ?
C9 C8 H8 126.5 . . ?
C8 C9 C14 133.8(2) . . ?
C10 C9 C8 105.3(2) . . ?
C10 C9 C14 120.1(2) . . ?
O3 C10 N1 118.8(2) . . ?
C9 C10 O3 112.6(2) . . ?
C9 C10 N1 127.9(2) . . ?
O2 C11 N1 120.8(2) . . ?
O2 C11 C12 123.8(3) . . ?
N1 C11 C12 115.4(2) . . ?
C11 C12 H12A 108.8 . . ?
C11 C12 H12B 108.8 . . ?
C11 C12 C13 113.9(2) . . ?
H12A C12 H12B 107.7 . . ?
C13 C12 H12A 108.8 . . ?
C13 C12 H12B 108.8 . . ?
C12 C13 C14 109.3(2) . . ?
C29 C13 C12 114.3(2) . . ?
C29 C13 C14 112.3(2) . . ?
C29 C13 C31 101.5(2) . . ?
C31 C13 C12 106.1(2) . . ?
C31 C13 C14 113.0(2) . . ?
C9 C14 C13 108.3(2) . . ?
C9 C14 H14 104.8 . . ?
C9 C14 C15 115.2(2) . . ?
C13 C14 H14 104.8 . . ?
C15 C14 C13 117.5(2) . . ?
C15 C14 H14 104.8 . . ?
C16 C15 C14 123.6(3) . . ?
C20 C15 C14 118.0(3) . . ?
C20 C15 C16 118.3(3) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.9(3) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.3(3) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 119.3 . . ?
C19 C18 C17 121.3(3) . . ?
C19 C18 H18 119.3 . . ?
C18 C19 C20 117.7(3) . . ?
C18 C19 C21 122.1(3) . . ?
C20 C19 C21 120.1(4) . . ?
C15 C20 C19 122.4(3) . . ?
C15 C20 H20 118.8 . . ?
C19 C20 H20 118.8 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 S1 118.3(2) . . ?
C27 C22 S1 120.8(3) . . ?
C27 C22 C23 120.9(3) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 C22 119.2(3) . . ?
C24 C23 H23 120.4 . . ?
C23 C24 H24 119.5 . . ?
C23 C24 C25 121.0(3) . . ?
C25 C24 H24 119.5 . . ?
C24 C25 C28 120.3(4) . . ?
C26 C25 C24 118.6(3) . . ?
C26 C25 C28 121.1(3) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 C25 121.4(3) . . ?
C27 C26 H26 119.3 . . ?
C22 C27 H27 120.5 . . ?
C26 C27 C22 119.0(3) . . ?
C26 C27 H27 120.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C13 109.3(2) . . ?
C32 C29 C13 131.5(3) . . ?
C32 C29 C30 119.3(3) . . ?
C29 C30 N2 109.3(2) . . ?
C35 C30 N2 128.4(3) . . ?
C35 C30 C29 122.4(3) . . ?
O1 C31 N2 125.1(3) . . ?
O1 C31 C13 126.5(3) . . ?
N2 C31 C13 108.3(2) . . ?
C29 C32 H32 120.5 . . ?
C29 C32 C33 118.9(3) . . ?
C33 C32 H32 120.5 . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.6(3) . . ?
C34 C33 H33 119.7 . . ?
C33 C34 H34 119.2 . . ?
C33 C34 C35 121.7(3) . . ?
C35 C34 H34 119.2 . . ?
C30 C35 C34 117.1(3) . . ?
C30 C35 H35 121.4 . . ?
C34 C35 H35 121.4 . . ?
N2 C36 H36A 108.7 . . ?
N2 C36 H36B 108.7 . . ?
N2 C36 C37 114.1(3) . . ?
H36A C36 H36B 107.6 . . ?
C37 C36 H36A 108.7 . . ?
C37 C36 H36B 108.7 . . ?
C38 C37 C36 122.4(3) . . ?
C42 C37 C36 120.1(3) . . ?
C42 C37 C38 117.5(3) . . ?
C37 C38 H38 119.4 . . ?
C39 C38 C37 121.3(4) . . ?
C39 C38 H38 119.4 . . ?
C38 C39 H39 119.9 . . ?
C40 C39 C38 120.2(4) . . ?
C40 C39 H39 119.9 . . ?
C39 C40 H40 120.0 . . ?
C39 C40 C41 119.9(4) . . ?
C41 C40 H40 120.0 . . ?
C40 C41 H41 120.1 . . ?
C40 C41 C42 119.7(4) . . ?
C42 C41 H41 120.1 . . ?
C37 C42 C41 121.3(4) . . ?
C37 C42 H42 119.3 . . ?
C41 C42 H42 119.3 . . ?

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 C10 O3 -75.8(3) . . . . ?
S1 N1 C10 C9 114.9(3) . . . . ?
S1 N1 C11 O2 5.9(4) . . . . ?
S1 N1 C11 C12 -173.01(18) . . . . ?
S1 C22 C23 C24 178.1(2) . . . . ?
S1 C22 C27 C26 -178.3(3) . . . . ?
O2 C11 C12 C13 -94.7(3) . . . . ?
O3 C7 C8 C9 -0.5(3) . . . . ?
O4 S1 N1 C10 21.7(2) . . . . ?
O4 S1 N1 C11 175.1(2) . . . . ?
O4 S1 C22 C23 -24.3(3) . . . . ?
O4 S1 C22 C27 154.2(2) . . . . ?
O5 S1 N1 C10 150.5(2) . . . . ?
O5 S1 N1 C11 -56.1(2) . . . . ?
O5 S1 C22 C23 -158.5(2) . . . . ?
O5 S1 C22 C27 20.0(3) . . . . ?
N1 S1 C22 C23 85.5(2) . . . . ?
N1 S1 C22 C27 -96.0(3) . . . . ?
N1 C11 C12 C13 84.2(3) . . . . ?
N2 C30 C35 C34 -179.4(3) . . . . ?
N2 C36 C37 C38 40.2(5) . . . . ?
N2 C36 C37 C42 -140.6(3) . . . . ?
C1 C2 C3 C4 0.1(7) . . . . ?
C1 C6 C7 O3 9.9(4) . . . . ?
C1 C6 C7 C8 -173.8(3) . . . . ?
C2 C1 C6 C5 -0.1(5) . . . . ?
C2 C1 C6 C7 -177.8(3) . . . . ?
C2 C3 C4 C5 -0.2(7) . . . . ?
C3 C4 C5 C6 0.1(7) . . . . ?
C4 C5 C6 C1 0.0(6) . . . . ?
C4 C5 C6 C7 177.8(4) . . . . ?
C5 C6 C7 O3 -167.8(3) . . . . ?
C5 C6 C7 C8 8.5(5) . . . . ?
C6 C1 C2 C3 0.1(6) . . . . ?
C6 C7 C8 C9 -176.9(3) . . . . ?
C7 O3 C10 N1 -171.9(2) . . . . ?
C7 O3 C10 C9 -1.1(3) . . . . ?
C7 C8 C9 C10 -0.2(3) . . . . ?
C7 C8 C9 C14 169.4(3) . . . . ?
C8 C9 C10 O3 0.8(3) . . . . ?
C8 C9 C10 N1 170.6(3) . . . . ?
C8 C9 C14 C13 -93.4(3) . . . . ?
C8 C9 C14 C15 40.5(4) . . . . ?
C9 C14 C15 C16 -63.7(3) . . . . ?
C9 C14 C15 C20 112.3(3) . . . . ?
C10 O3 C7 C6 178.1(2) . . . . ?
C10 O3 C7 C8 0.9(3) . . . . ?
C10 N1 C11 O2 159.5(3) . . . . ?
C10 N1 C11 C12 -19.5(3) . . . . ?
C10 C9 C14 C13 74.9(3) . . . . ?
C10 C9 C14 C15 -151.2(3) . . . . ?
C11 N1 C10 O3 129.8(3) . . . . ?
C11 N1 C10 C9 -39.4(4) . . . . ?
C11 C12 C13 C14 -39.0(3) . . . . ?
C11 C12 C13 C29 87.9(3) . . . . ?
C11 C12 C13 C31 -161.1(2) . . . . ?
C12 C13 C14 C9 -48.1(3) . . . . ?
C12 C13 C14 C15 179.2(2) . . . . ?
C12 C13 C29 C30 114.6(2) . . . . ?
C12 C13 C29 C32 -64.9(4) . . . . ?
C12 C13 C31 O1 56.9(4) . . . . ?
C12 C13 C31 N2 -120.9(2) . . . . ?
C13 C14 C15 C16 65.8(3) . . . . ?
C13 C14 C15 C20 -118.2(3) . . . . ?
C13 C29 C30 N2 -0.2(3) . . . . ?
C13 C29 C30 C35 -179.8(3) . . . . ?
C13 C29 C32 C33 179.6(3) . . . . ?
C14 C9 C10 O3 -170.5(2) . . . . ?
C14 C9 C10 N1 -0.7(4) . . . . ?
C14 C13 C29 C30 -120.2(2) . . . . ?
C14 C13 C29 C32 60.4(4) . . . . ?
C14 C13 C31 O1 -62.8(4) . . . . ?
C14 C13 C31 N2 119.3(2) . . . . ?
C14 C15 C16 C17 175.3(3) . . . . ?
C14 C15 C20 C19 -174.8(3) . . . . ?
C15 C16 C17 C18 -0.5(5) . . . . ?
C16 C15 C20 C19 1.3(4) . . . . ?
C16 C17 C18 C19 1.0(5) . . . . ?
C17 C18 C19 C20 -0.3(5) . . . . ?
C17 C18 C19 C21 -178.9(4) . . . . ?
C18 C19 C20 C15 -0.9(5) . . . . ?
C20 C15 C16 C17 -0.6(4) . . . . ?
C21 C19 C20 C15 177.7(3) . . . . ?
C22 S1 N1 C10 -91.5(2) . . . . ?
C22 S1 N1 C11 61.9(2) . . . . ?
C22 C23 C24 C25 0.5(5) . . . . ?
C23 C22 C27 C26 0.2(5) . . . . ?
C23 C24 C25 C26 -0.3(5) . . . . ?
C23 C24 C25 C28 -178.9(3) . . . . ?
C24 C25 C26 C27 0.0(5) . . . . ?
C25 C26 C27 C22 0.0(5) . . . . ?
C27 C22 C23 C24 -0.4(4) . . . . ?
C28 C25 C26 C27 178.6(3) . . . . ?
C29 C13 C14 C9 -176.1(2) . . . . ?
C29 C13 C14 C15 51.3(3) . . . . ?
C29 C13 C31 O1 176.7(3) . . . . ?
C29 C13 C31 N2 -1.2(3) . . . . ?
C29 C30 C35 C34 0.2(5) . . . . ?
C29 C32 C33 C34 0.0(5) . . . . ?
C30 N2 C31 O1 -176.7(3) . . . . ?
C30 N2 C31 C13 1.2(3) . . . . ?
C30 N2 C36 C37 -97.6(4) . . . . ?
C30 C29 C32 C33 0.2(4) . . . . ?
C31 N2 C30 C29 -0.7(3) . . . . ?
C31 N2 C30 C35 178.9(3) . . . . ?
C31 N2 C36 C37 88.1(3) . . . . ?
C31 C13 C14 C9 69.8(3) . . . . ?
C31 C13 C14 C15 -62.8(3) . . . . ?
C31 C13 C29 C30 0.8(3) . . . . ?
C31 C13 C29 C32 -178.6(3) . . . . ?
C32 C29 C30 N2 179.3(3) . . . . ?
C32 C29 C30 C35 -0.3(4) . . . . ?
C32 C33 C34 C35 -0.1(5) . . . . ?
C33 C34 C35 C30 0.0(5) . . . . ?
C36 N2 C30 C29 -175.4(3) . . . . ?
C36 N2 C30 C35 4.1(5) . . . . ?
C36 N2 C31 O1 -1.6(4) . . . . ?
C36 N2 C31 C13 176.3(2) . . . . ?
C36 C37 C38 C39 177.7(3) . . . . ?
C36 C37 C42 C41 -178.4(4) . . . . ?
C37 C38 C39 C40 0.4(6) . . . . ?
C38 C37 C42 C41 0.9(6) . . . . ?
C38 C39 C40 C41 1.3(7) . . . . ?
C39 C40 C41 C42 -1.9(8) . . . . ?
C40 C41 C42 C37 0.8(7) . . . . ?
C42 C37 C38 C39 -1.5(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 1.10506
2 -0.10506

