# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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. 
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data_414qp3o_0m
_audit_block_doi                 10.5517/ccdc.csd.cc2lyjwz
_database_code_depnum_ccdc_archive 'CCDC 2411672'
loop_
_audit_author_name
_audit_author_address
'Shi-jie Ge'
;Soochow University
China
;
_audit_update_record             
;
2024-12-19 deposited with the CCDC.	2025-06-25 downloaded from the CCDC.
;
_audit_creation_date             2024-04-14
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H33 N O4 S'
_chemical_formula_sum            'C40 H33 N O4 S'
_chemical_formula_weight         623.73
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.3448(13)
_cell_length_b                   14.6938(17)
_cell_length_c                   18.8307(18)
_cell_angle_alpha                90
_cell_angle_beta                 106.577(3)
_cell_angle_gamma                90
_cell_volume                     3273.8(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3918
_cell_measurement_temperature    298
_cell_measurement_theta_max      23.384
_cell_measurement_theta_min      2.210
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.979
_exptl_absorpt_coefficient_mu    0.142
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5659
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1693 before and 0.0730 after correction.
The Ratio of minimum to maximum transmission is 0.7592.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0922
_diffrn_reflns_av_unetI/netI     0.0990
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            22976
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.389
_diffrn_reflns_theta_min         2.210
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3724
_reflns_number_total             6665
_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 V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.685
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       0.0051(11)
_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   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         6665
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.1853
_refine_ls_R_factor_gt           0.0991
_refine_ls_restrained_S_all      1.084
_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)+(0.0699P)²+7.6828P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1981
_refine_ls_wR_factor_ref         0.2475
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C2) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C38) \\sim
Ueq, Uanis(C40) \\sim Ueq, Uanis(C39) \\sim Ueq: with sigma of 0.009 and sigma
for terminal atoms of 0.018
3.a Aromatic/amide H refined with riding coordinates:
 C17(H17), C7(H7), C6(H6), C34(H34), C36(H36), C15(H15), C16(H16), C29(H29),
 C20(H20), C23(H23), C22(H22), C21(H21), C27(H27), C28(H28), C26(H26)
3.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C2(H2A,H2B,H2C), C4(H4A,H4B,H4C), C40(H40A,H40B,H40C),
 C38(H38A,H38B,H38C), C39(H39A,H39B,H39C)
;
_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 0.40707(10) 0.51586(9) 0.73789(7) 0.0444(4) Uani 1 1 d . . . . .
O4 O 0.3645(3) 0.4855(3) 0.79685(19) 0.0581(10) Uani 1 1 d . . . . .
O3 O 0.3646(3) 0.6003(2) 0.7021(2) 0.0582(10) Uani 1 1 d . . . . .
O1 O 0.4548(3) 0.3307(3) 0.4485(2) 0.0634(11) Uani 1 1 d . . . . .
N1 N 0.5734(3) 0.4627(2) 0.6490(2) 0.0390(9) Uani 1 1 d . . . . .
O2 O 1.0614(3) 0.5518(3) 0.7527(3) 0.0846(14) Uani 1 1 d . . . . .
C10 C 0.4272(4) 0.3715(3) 0.5639(3) 0.0410(11) Uani 1 1 d . . . . .
C32 C 0.6188(4) 0.5027(3) 0.7199(2) 0.0405(11) Uani 1 1 d . . . . .
C9 C 0.4656(4) 0.4235(3) 0.6281(3) 0.0392(11) Uani 1 1 d . . . . .
C13 C 0.6439(4) 0.4530(3) 0.6015(2) 0.0385(11) Uani 1 1 d . . . . .
C11 C 0.4909(4) 0.3679(3) 0.5085(3) 0.0418(11) Uani 1 1 d . . . . .
C31 C 0.7346(4) 0.5239(3) 0.7474(3) 0.0430(11) Uani 1 1 d . . . . .
C14 C 0.7563(4) 0.4827(3) 0.6228(3) 0.0417(11) Uani 1 1 d . . . . .
C12 C 0.6015(4) 0.4123(3) 0.5316(3) 0.0406(11) Uani 1 1 d . . . . .
C17 C 0.6677(4) 0.4081(3) 0.4822(3) 0.0455(12) Uani 1 1 d . . . . .
H17 H 0.638064 0.382164 0.435592 0.055 Uiso 1 1 calc R U . . .
C7 C 0.2869(4) 0.3854(3) 0.6532(3) 0.0445(12) Uani 1 1 d . . . . .
H7 H 0.239750 0.392286 0.683519 0.053 Uiso 1 1 calc R U . . .
C8 C 0.3888(4) 0.4328(3) 0.6705(3) 0.0402(11) Uani 1 1 d . . . . .
C6 C 0.3241(4) 0.3254(3) 0.5471(3) 0.0459(12) Uani 1 1 d . . . . .
H6 H 0.301905 0.291431 0.503647 0.055 Uiso 1 1 calc R U . . .
C33 C 0.5537(4) 0.5206(3) 0.7686(3) 0.0405(11) Uani 1 1 d . . . . .
C35 C 0.7151(4) 0.5660(3) 0.8695(3) 0.0472(12) Uani 1 1 d . . . . .
C5 C 0.2535(4) 0.3284(3) 0.5926(3) 0.0471(12) Uani 1 1 d . . . . .
C34 C 0.5999(4) 0.5500(3) 0.8404(3) 0.0460(12) Uani 1 1 d . . . . .
H34 H 0.552605 0.559429 0.870361 0.055 Uiso 1 1 calc R U . . .
C18 C 0.8169(4) 0.5149(3) 0.7006(3) 0.0451(12) Uani 1 1 d . . . . .
C19 C 0.9074(4) 0.4457(3) 0.7383(3) 0.0454(12) Uani 1 1 d . . . . .
C30 C 0.8709(4) 0.6076(3) 0.6977(3) 0.0505(13) Uani 1 1 d . . . . .
C36 C 0.7771(4) 0.5541(4) 0.8192(3) 0.0515(13) Uani 1 1 d . . . . .
H36 H 0.853800 0.567712 0.835330 0.062 Uiso 1 1 calc R U . . .
C15 C 0.8177(4) 0.4773(4) 0.5722(3) 0.0522(13) Uani 1 1 d . . . . .
H15 H 0.891634 0.498855 0.586281 0.063 Uiso 1 1 calc R U . . .
C1 C 0.1426(4) 0.2751(4) 0.5739(3) 0.0551(14) Uani 1 1 d . . . . .
C16 C 0.7758(4) 0.4419(4) 0.5021(3) 0.0541(14) Uani 1 1 d . . . . .
H16 H 0.819396 0.440943 0.469200 0.065 Uiso 1 1 calc R U . . .
C24 C 1.0199(4) 0.4672(4) 0.7625(3) 0.0525(13) Uani 1 1 d . . . . .
C29 C 0.8054(5) 0.6830(4) 0.6698(3) 0.0592(14) Uani 1 1 d . . . . .
H29 H 0.727257 0.676826 0.653214 0.071 Uiso 1 1 calc R U . . .
C20 C 0.8783(5) 0.3568(4) 0.7511(3) 0.0635(16) Uani 1 1 d . . . . .
H20 H 0.802790 0.339437 0.734937 0.076 Uiso 1 1 calc R U . . .
C37 C 0.7692(5) 0.5944(4) 0.9490(3) 0.0616(15) Uani 1 1 d . . . . .
C23 C 1.1015(5) 0.4054(4) 0.7996(3) 0.0643(16) Uani 1 1 d . . . . .
H23 H 1.177082 0.422550 0.816073 0.077 Uiso 1 1 calc R U . . .
C25 C 0.9864(5) 0.6205(4) 0.7221(3) 0.0636(15) Uani 1 1 d . . . . .
C22 C 1.0698(5) 0.3190(5) 0.8117(3) 0.0691(17) Uani 1 1 d . . . . .
H22 H 1.123743 0.277136 0.836788 0.083 Uiso 1 1 calc R U . . .
C21 C 0.9580(6) 0.2939(4) 0.7869(4) 0.0718(17) Uani 1 1 d . . . . .
H21 H 0.936351 0.234808 0.794163 0.086 Uiso 1 1 calc R U . . .
C27 C 0.9684(7) 0.7770(5) 0.6882(4) 0.082(2) Uani 1 1 d . . . . .
H27 H 1.000695 0.833237 0.684142 0.099 Uiso 1 1 calc R U . . .
C28 C 0.8530(6) 0.7671(4) 0.6660(3) 0.0732(18) Uani 1 1 d . . . . .
H28 H 0.807009 0.817139 0.648362 0.088 Uiso 1 1 calc R U . . .
C26 C 1.0360(6) 0.7039(5) 0.7162(4) 0.085(2) Uani 1 1 d . . . . .
H26 H 1.114264 0.710150 0.731199 0.102 Uiso 1 1 calc R U . . .
C3 C 0.0934(7) 0.2703(7) 0.6366(5) 0.144(4) Uani 1 1 d . U . . .
H3A H 0.149055 0.247433 0.679592 0.216 Uiso 1 1 calc R U . . .
H3B H 0.029291 0.230247 0.624202 0.216 Uiso 1 1 calc R U . . .
H3C H 0.069997 0.329919 0.646904 0.216 Uiso 1 1 calc R U . . .
C2 C 0.0599(6) 0.3195(7) 0.5074(5) 0.134(4) Uani 1 1 d . U . . .
H2A H 0.038387 0.378154 0.521379 0.201 Uiso 1 1 calc R U . . .
H2B H -0.005995 0.281903 0.490447 0.201 Uiso 1 1 calc R U . . .
H2C H 0.095089 0.326632 0.468384 0.201 Uiso 1 1 calc R U . . .
C4 C 0.1583(7) 0.1806(6) 0.5494(6) 0.140(4) Uani 1 1 d . U . . .
H4A H 0.190989 0.182854 0.508885 0.210 Uiso 1 1 calc R U . . .
H4B H 0.086389 0.150439 0.533723 0.210 Uiso 1 1 calc R U . . .
H4C H 0.207654 0.147602 0.589877 0.210 Uiso 1 1 calc R U . . .
C40 C 0.8383(9) 0.5173(7) 0.9886(5) 0.155(4) Uani 1 1 d . U . . .
H40A H 0.789339 0.469065 0.994815 0.232 Uiso 1 1 calc R U . . .
H40B H 0.883565 0.537520 1.036361 0.232 Uiso 1 1 calc R U . . .
H40C H 0.886581 0.495616 0.960388 0.232 Uiso 1 1 calc R U . . .
C38 C 0.6855(8) 0.6119(9) 0.9916(5) 0.178(5) Uani 1 1 d . U . . .
H38A H 0.644192 0.666577 0.973618 0.266 Uiso 1 1 calc R U . . .
H38B H 0.724808 0.618707 1.043192 0.266 Uiso 1 1 calc R U . . .
H38C H 0.633945 0.561609 0.985133 0.266 Uiso 1 1 calc R U . . .
C39 C 0.8474(11) 0.6695(8) 0.9534(5) 0.200(6) Uani 1 1 d . U . . .
H39A H 0.906120 0.651267 0.932181 0.301 Uiso 1 1 calc R U . . .
H39B H 0.880108 0.686041 1.004305 0.301 Uiso 1 1 calc R U . . .
H39C H 0.807562 0.720666 0.926525 0.301 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(3) . ?
S1 O3 1.437(4) . ?
S1 C8 1.728(5) . ?
S1 C33 1.737(5) . ?
O1 C11 1.218(5) . ?
N1 C32 1.420(6) . ?
N1 C9 1.400(5) . ?
N1 C13 1.421(5) . ?
O2 C24 1.378(6) . ?
O2 C25 1.379(7) . ?
C10 C9 1.393(6) . ?
C10 C11 1.475(6) . ?
C10 C6 1.396(6) . ?
C32 C31 1.409(6) . ?
C32 C33 1.406(6) . ?
C9 C8 1.411(6) . ?
C13 C14 1.400(6) . ?
C13 C12 1.405(6) . ?
C11 C12 1.463(6) . ?
C31 C18 1.528(6) . ?
C31 C36 1.377(7) . ?
C14 C18 1.518(6) . ?
C14 C15 1.379(6) . ?
C12 C17 1.403(6) . ?
C17 H17 0.9300 . ?
C17 C16 1.372(7) . ?
C7 H7 0.9300 . ?
C7 C8 1.393(6) . ?
C7 C5 1.381(6) . ?
C6 H6 0.9300 . ?
C6 C5 1.386(6) . ?
C33 C34 1.379(6) . ?
C35 C34 1.390(7) . ?
C35 C36 1.388(7) . ?
C35 C37 1.514(7) . ?
C5 C1 1.529(7) . ?
C34 H34 0.9300 . ?
C18 C19 1.527(7) . ?
C18 C30 1.524(7) . ?
C19 C24 1.368(7) . ?
C19 C20 1.394(7) . ?
C30 C29 1.383(7) . ?
C30 C25 1.381(7) . ?
C36 H36 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.375(7) . ?
C1 C3 1.476(8) . ?
C1 C2 1.518(10) . ?
C1 C4 1.494(9) . ?
C16 H16 0.9300 . ?
C24 C23 1.389(7) . ?
C29 H29 0.9300 . ?
C29 C28 1.379(8) . ?
C20 H20 0.9300 . ?
C20 C21 1.378(8) . ?
C37 C40 1.484(10) . ?
C37 C38 1.500(9) . ?
C37 C39 1.453(10) . ?
C23 H23 0.9300 . ?
C23 C22 1.367(8) . ?
C25 C26 1.389(8) . ?
C22 H22 0.9300 . ?
C22 C21 1.374(8) . ?
C21 H21 0.9300 . ?
C27 H27 0.9300 . ?
C27 C28 1.373(9) . ?
C27 C26 1.370(9) . ?
C28 H28 0.9300 . ?
C26 H26 0.9300 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?

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 O3 117.9(2) . . ?
O4 S1 C8 110.5(2) . . ?
O4 S1 C33 109.5(2) . . ?
O3 S1 C8 108.2(2) . . ?
O3 S1 C33 109.1(2) . . ?
C8 S1 C33 100.3(2) . . ?
C32 N1 C13 119.0(4) . . ?
C9 N1 C32 121.5(4) . . ?
C9 N1 C13 119.0(4) . . ?
C24 O2 C25 119.0(4) . . ?
C9 C10 C11 121.0(4) . . ?
C9 C10 C6 121.7(4) . . ?
C6 C10 C11 117.2(4) . . ?
C31 C32 N1 121.5(4) . . ?
C33 C32 N1 123.0(4) . . ?
C33 C32 C31 115.4(4) . . ?
N1 C9 C8 122.6(4) . . ?
C10 C9 N1 122.0(4) . . ?
C10 C9 C8 115.3(4) . . ?
C14 C13 N1 121.5(4) . . ?
C14 C13 C12 118.4(4) . . ?
C12 C13 N1 120.1(4) . . ?
O1 C11 C10 123.0(4) . . ?
O1 C11 C12 122.6(4) . . ?
C12 C11 C10 114.5(4) . . ?
C32 C31 C18 122.8(4) . . ?
C36 C31 C32 119.6(4) . . ?
C36 C31 C18 117.7(4) . . ?
C13 C14 C18 123.3(4) . . ?
C15 C14 C13 118.7(4) . . ?
C15 C14 C18 117.9(4) . . ?
C13 C12 C11 122.3(4) . . ?
C17 C12 C13 120.6(4) . . ?
C17 C12 C11 117.0(4) . . ?
C12 C17 H17 119.8 . . ?
C16 C17 C12 120.5(5) . . ?
C16 C17 H17 119.8 . . ?
C8 C7 H7 118.9 . . ?
C5 C7 H7 118.9 . . ?
C5 C7 C8 122.3(4) . . ?
C9 C8 S1 121.1(3) . . ?
C7 C8 S1 116.5(3) . . ?
C7 C8 C9 121.8(4) . . ?
C10 C6 H6 118.7 . . ?
C5 C6 C10 122.5(5) . . ?
C5 C6 H6 118.7 . . ?
C32 C33 S1 120.7(4) . . ?
C34 C33 S1 116.1(3) . . ?
C34 C33 C32 123.0(4) . . ?
C34 C35 C37 123.3(4) . . ?
C36 C35 C34 114.3(4) . . ?
C36 C35 C37 122.4(5) . . ?
C7 C5 C6 116.0(4) . . ?
C7 C5 C1 122.5(4) . . ?
C6 C5 C1 121.4(4) . . ?
C33 C34 C35 121.9(4) . . ?
C33 C34 H34 119.0 . . ?
C35 C34 H34 119.0 . . ?
C31 C18 C19 107.9(4) . . ?
C14 C18 C31 110.9(4) . . ?
C14 C18 C19 109.5(4) . . ?
C14 C18 C30 110.1(4) . . ?
C30 C18 C31 108.3(4) . . ?
C30 C18 C19 110.0(4) . . ?
C24 C19 C18 122.6(5) . . ?
C24 C19 C20 116.5(5) . . ?
C20 C19 C18 120.9(4) . . ?
C29 C30 C18 121.0(5) . . ?
C25 C30 C18 122.0(5) . . ?
C25 C30 C29 117.0(5) . . ?
C31 C36 C35 125.5(5) . . ?
C31 C36 H36 117.2 . . ?
C35 C36 H36 117.2 . . ?
C14 C15 H15 118.2 . . ?
C16 C15 C14 123.7(5) . . ?
C16 C15 H15 118.2 . . ?
C3 C1 C5 112.7(5) . . ?
C3 C1 C2 110.4(7) . . ?
C3 C1 C4 108.7(7) . . ?
C2 C1 C5 108.5(5) . . ?
C4 C1 C5 111.1(5) . . ?
C4 C1 C2 105.2(7) . . ?
C17 C16 C15 118.1(5) . . ?
C17 C16 H16 121.0 . . ?
C15 C16 H16 121.0 . . ?
O2 C24 C23 114.5(5) . . ?
C19 C24 O2 123.0(5) . . ?
C19 C24 C23 122.6(5) . . ?
C30 C29 H29 119.1 . . ?
C28 C29 C30 121.7(5) . . ?
C28 C29 H29 119.1 . . ?
C19 C20 H20 119.0 . . ?
C21 C20 C19 122.0(5) . . ?
C21 C20 H20 119.0 . . ?
C40 C37 C35 108.4(5) . . ?
C40 C37 C38 104.3(8) . . ?
C38 C37 C35 113.5(5) . . ?
C39 C37 C35 111.4(6) . . ?
C39 C37 C40 105.9(8) . . ?
C39 C37 C38 112.8(8) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 C24 119.3(5) . . ?
C22 C23 H23 120.3 . . ?
O2 C25 C30 123.1(5) . . ?
O2 C25 C26 114.9(5) . . ?
C30 C25 C26 122.1(6) . . ?
C23 C22 H22 120.0 . . ?
C23 C22 C21 120.0(6) . . ?
C21 C22 H22 120.0 . . ?
C20 C21 H21 120.2 . . ?
C22 C21 C20 119.6(6) . . ?
C22 C21 H21 120.2 . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 120.0(6) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 C29 119.9(6) . . ?
C27 C28 H28 120.0 . . ?
C25 C26 H26 120.4 . . ?
C27 C26 C25 119.2(6) . . ?
C27 C26 H26 120.4 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 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 C33 C34 C35 -173.2(4) . . . . ?
O4 S1 C8 C9 -148.7(4) . . . . ?
O4 S1 C8 C7 40.4(4) . . . . ?
O4 S1 C33 C32 147.5(4) . . . . ?
O4 S1 C33 C34 -37.8(5) . . . . ?
O3 S1 C8 C9 81.0(4) . . . . ?
O3 S1 C8 C7 -89.9(4) . . . . ?
O3 S1 C33 C32 -82.1(4) . . . . ?
O3 S1 C33 C34 92.6(4) . . . . ?
O1 C11 C12 C13 -178.3(5) . . . . ?
O1 C11 C12 C17 -2.0(7) . . . . ?
N1 C32 C31 C18 6.5(7) . . . . ?
N1 C32 C31 C36 -173.5(4) . . . . ?
N1 C32 C33 S1 -13.1(6) . . . . ?
N1 C32 C33 C34 172.6(4) . . . . ?
N1 C9 C8 S1 16.7(6) . . . . ?
N1 C9 C8 C7 -172.9(4) . . . . ?
N1 C13 C14 C18 8.8(7) . . . . ?
N1 C13 C14 C15 -175.3(4) . . . . ?
N1 C13 C12 C11 -8.4(7) . . . . ?
N1 C13 C12 C17 175.5(4) . . . . ?
O2 C24 C23 C22 -179.3(5) . . . . ?
O2 C25 C26 C27 -178.5(6) . . . . ?
C10 C9 C8 S1 -163.9(4) . . . . ?
C10 C9 C8 C7 6.5(7) . . . . ?
C10 C11 C12 C13 1.5(7) . . . . ?
C10 C11 C12 C17 177.7(4) . . . . ?
C10 C6 C5 C7 4.7(7) . . . . ?
C10 C6 C5 C1 -178.3(5) . . . . ?
C32 N1 C9 C10 -169.5(4) . . . . ?
C32 N1 C9 C8 9.8(7) . . . . ?
C32 N1 C13 C14 -0.7(6) . . . . ?
C32 N1 C13 C12 179.0(4) . . . . ?
C32 C31 C18 C14 1.0(7) . . . . ?
C32 C31 C18 C19 -119.0(5) . . . . ?
C32 C31 C18 C30 121.9(5) . . . . ?
C32 C31 C36 C35 0.3(8) . . . . ?
C32 C33 C34 C35 1.4(8) . . . . ?
C9 N1 C32 C31 165.7(4) . . . . ?
C9 N1 C32 C33 -11.7(7) . . . . ?
C9 N1 C13 C14 -173.5(4) . . . . ?
C9 N1 C13 C12 6.2(6) . . . . ?
C9 C10 C11 O1 -172.5(5) . . . . ?
C9 C10 C11 C12 7.7(7) . . . . ?
C9 C10 C6 C5 0.1(8) . . . . ?
C13 N1 C32 C31 -6.9(6) . . . . ?
C13 N1 C32 C33 175.7(4) . . . . ?
C13 N1 C9 C10 3.1(6) . . . . ?
C13 N1 C9 C8 -177.6(4) . . . . ?
C13 C14 C18 C31 -8.5(7) . . . . ?
C13 C14 C18 C19 110.5(5) . . . . ?
C13 C14 C18 C30 -128.4(5) . . . . ?
C13 C14 C15 C16 -1.9(8) . . . . ?
C13 C12 C17 C16 1.4(7) . . . . ?
C11 C10 C9 N1 -10.2(7) . . . . ?
C11 C10 C9 C8 170.4(4) . . . . ?
C11 C10 C6 C5 -176.0(5) . . . . ?
C11 C12 C17 C16 -174.9(5) . . . . ?
C31 C32 C33 S1 169.4(4) . . . . ?
C31 C32 C33 C34 -4.9(7) . . . . ?
C31 C18 C19 C24 -120.0(5) . . . . ?
C31 C18 C19 C20 58.8(6) . . . . ?
C31 C18 C30 C29 -58.5(6) . . . . ?
C31 C18 C30 C25 121.7(5) . . . . ?
C14 C13 C12 C11 171.3(4) . . . . ?
C14 C13 C12 C17 -4.9(7) . . . . ?
C14 C18 C19 C24 119.2(5) . . . . ?
C14 C18 C19 C20 -62.1(6) . . . . ?
C14 C18 C30 C29 62.9(6) . . . . ?
C14 C18 C30 C25 -116.9(6) . . . . ?
C14 C15 C16 C17 -1.6(8) . . . . ?
C12 C13 C14 C18 -170.9(4) . . . . ?
C12 C13 C14 C15 5.0(7) . . . . ?
C12 C17 C16 C15 1.8(8) . . . . ?
C7 C5 C1 C3 -16.4(9) . . . . ?
C7 C5 C1 C2 106.1(7) . . . . ?
C7 C5 C1 C4 -138.7(7) . . . . ?
C8 S1 C33 C32 31.4(4) . . . . ?
C8 S1 C33 C34 -153.9(4) . . . . ?
C8 C7 C5 C6 -3.9(7) . . . . ?
C8 C7 C5 C1 179.2(5) . . . . ?
C6 C10 C9 N1 173.8(4) . . . . ?
C6 C10 C9 C8 -5.6(7) . . . . ?
C6 C10 C11 O1 3.6(7) . . . . ?
C6 C10 C11 C12 -176.1(4) . . . . ?
C6 C5 C1 C3 166.8(7) . . . . ?
C6 C5 C1 C2 -70.6(7) . . . . ?
C6 C5 C1 C4 44.5(8) . . . . ?
C33 S1 C8 C9 -33.3(4) . . . . ?
C33 S1 C8 C7 155.9(4) . . . . ?
C33 C32 C31 C18 -175.9(4) . . . . ?
C33 C32 C31 C36 4.0(7) . . . . ?
C5 C7 C8 S1 169.1(4) . . . . ?
C5 C7 C8 C9 -1.8(8) . . . . ?
C34 C35 C36 C31 -3.8(8) . . . . ?
C34 C35 C37 C40 110.1(7) . . . . ?
C34 C35 C37 C38 -5.3(10) . . . . ?
C34 C35 C37 C39 -133.9(8) . . . . ?
C18 C31 C36 C35 -179.8(5) . . . . ?
C18 C14 C15 C16 174.2(5) . . . . ?
C18 C19 C24 O2 -2.3(8) . . . . ?
C18 C19 C24 C23 177.2(5) . . . . ?
C18 C19 C20 C21 -178.1(5) . . . . ?
C18 C30 C29 C28 -179.3(5) . . . . ?
C18 C30 C25 O2 -1.8(9) . . . . ?
C18 C30 C25 C26 176.9(6) . . . . ?
C19 C18 C30 C29 -176.3(5) . . . . ?
C19 C18 C30 C25 4.0(7) . . . . ?
C19 C24 C23 C22 1.1(9) . . . . ?
C19 C20 C21 C22 0.7(9) . . . . ?
C30 C18 C19 C24 -2.0(7) . . . . ?
C30 C18 C19 C20 176.7(5) . . . . ?
C30 C29 C28 C27 1.9(9) . . . . ?
C30 C25 C26 C27 2.7(10) . . . . ?
C36 C31 C18 C14 -178.9(5) . . . . ?
C36 C31 C18 C19 61.0(6) . . . . ?
C36 C31 C18 C30 -58.0(6) . . . . ?
C36 C35 C34 C33 3.0(7) . . . . ?
C36 C35 C37 C40 -70.2(8) . . . . ?
C36 C35 C37 C38 174.4(8) . . . . ?
C36 C35 C37 C39 45.9(10) . . . . ?
C15 C14 C18 C31 175.5(4) . . . . ?
C15 C14 C18 C19 -65.4(6) . . . . ?
C15 C14 C18 C30 55.7(6) . . . . ?
C24 O2 C25 C30 -2.9(9) . . . . ?
C24 O2 C25 C26 178.3(6) . . . . ?
C24 C19 C20 C21 0.7(8) . . . . ?
C24 C23 C22 C21 0.4(9) . . . . ?
C29 C30 C25 O2 178.5(5) . . . . ?
C29 C30 C25 C26 -2.8(9) . . . . ?
C20 C19 C24 O2 178.9(5) . . . . ?
C20 C19 C24 C23 -1.7(8) . . . . ?
C37 C35 C34 C33 -177.3(5) . . . . ?
C37 C35 C36 C31 176.4(5) . . . . ?
C23 C22 C21 C20 -1.3(9) . . . . ?
C25 O2 C24 C19 5.0(8) . . . . ?
C25 O2 C24 C23 -174.6(5) . . . . ?
C25 C30 C29 C28 0.5(9) . . . . ?
C28 C27 C26 C25 -0.2(11) . . . . ?
C26 C27 C28 C29 -2.0(10) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_qpoo_0m
_audit_block_doi                 10.5517/ccdc.csd.cc2lyjy1
_database_code_depnum_ccdc_archive 'CCDC 2411674'
loop_
_audit_author_name
_audit_author_address
'Shi-jie Ge'
;Soochow University
China
;
_audit_update_record             
;
2024-12-19 deposited with the CCDC.	2025-06-25 downloaded from the CCDC.
;
_audit_creation_date             2024-04-14
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H33 N O2 S'
_chemical_formula_sum            'C40 H33 N O2 S'
_chemical_formula_weight         591.73
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.1764(9)
_cell_length_b                   15.4723(12)
_cell_length_c                   17.0863(13)
_cell_angle_alpha                90
_cell_angle_beta                 103.779(2)
_cell_angle_gamma                90
_cell_volume                     3126.4(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3027
_cell_measurement_temperature    296
_cell_measurement_theta_max      23.991
_cell_measurement_theta_min      2.167
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.983
_exptl_absorpt_coefficient_mu    0.140
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5535
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1057 before and 0.0656 after correction.
The Ratio of minimum to maximum transmission is 0.7424.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0854
_diffrn_reflns_av_unetI/netI     0.1056
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20844
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.504
_diffrn_reflns_theta_min         2.168
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3429
_reflns_number_total             6991
_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 V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.662
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         6991
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.1690
_refine_ls_R_factor_gt           0.0816
_refine_ls_restrained_S_all      1.089
_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)+(0.1043P)²+1.7444P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1967
_refine_ls_wR_factor_ref         0.2518
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C38) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C4)
\\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C1) \\sim Ueq: with sigma of 0.005 and
sigma for terminal atoms of 0.01
3.a Aromatic/amide H refined with riding coordinates:
 C17(H17), C36(H36), C15(H15), C16(H16), C9(H9), C7(H7), C29(H29), C34(H34),
 C20(H20), C23(H23), C28(H28), C21(H21), C22(H22), C27(H27), C26(H26)
3.b Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C1(H1A,H1B,H1C), C4(H4A,H4B,H4C), C3(H3A,H3B,H3C),
 C39(H39A,H39B,H39C), C40(H40A,H40B,H40C)
;
_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 0.88579(10) 0.78399(7) 0.33816(6) 0.0648(4) Uani 1 1 d . . . . .
O1 O 0.9535(3) 0.55965(19) 0.65677(16) 0.0695(9) Uani 1 1 d . . . . .
N1 N 0.8271(2) 0.61033(18) 0.41548(16) 0.0397(7) Uani 1 1 d . . . . .
O2 O 0.4814(2) 0.3760(2) 0.2303(2) 0.0807(10) Uani 1 1 d . . . . .
C13 C 0.8194(3) 0.5265(2) 0.4459(2) 0.0370(7) Uani 1 1 d . . . . .
C10 C 0.9214(3) 0.6611(2) 0.5505(2) 0.0449(8) Uani 1 1 d . . . . .
C8 C 0.8828(3) 0.6752(2) 0.4672(2) 0.0403(8) Uani 1 1 d . . . . .
C12 C 0.8738(3) 0.5070(2) 0.5266(2) 0.0396(8) Uani 1 1 d . . . . .
C31 C 0.6996(3) 0.5671(2) 0.2861(2) 0.0432(8) Uani 1 1 d . . . . .
C19 C 0.5549(3) 0.4837(2) 0.3323(2) 0.0459(9) Uani 1 1 d . . . . .
C18 C 0.6744(3) 0.4797(2) 0.3188(2) 0.0415(8) Uani 1 1 d . . . . .
C14 C 0.7576(3) 0.4610(2) 0.3984(2) 0.0405(8) Uani 1 1 d . . . . .
C32 C 0.7722(3) 0.6278(2) 0.3324(2) 0.0413(8) Uani 1 1 d . . . . .
C17 C 0.8783(3) 0.4215(2) 0.5541(2) 0.0465(9) Uani 1 1 d . . . . .
H17 H 0.916667 0.408904 0.606774 0.056 Uiso 1 1 calc R U . . .
C36 C 0.6448(3) 0.5863(2) 0.2067(2) 0.0491(9) Uani 1 1 d . . . . .
H36 H 0.595866 0.545156 0.177702 0.059 Uiso 1 1 calc R U . . .
C15 C 0.7638(3) 0.3772(2) 0.4282(2) 0.0485(9) Uani 1 1 d . . . . .
H15 H 0.724289 0.333658 0.395811 0.058 Uiso 1 1 calc R U . . .
C11 C 0.9195(3) 0.5747(2) 0.5846(2) 0.0461(9) Uani 1 1 d . . . . .
C33 C 0.7894(3) 0.7047(2) 0.2937(2) 0.0468(9) Uani 1 1 d . . . . .
C30 C 0.6807(3) 0.4098(2) 0.2575(2) 0.0451(9) Uani 1 1 d . . . . .
C16 C 0.8272(3) 0.3563(2) 0.5047(2) 0.0517(9) Uani 1 1 d . . . . .
H16 H 0.834698 0.299130 0.522000 0.062 Uiso 1 1 calc R U . . .
C6 C 0.9033(3) 0.7587(2) 0.4402(2) 0.0474(9) Uani 1 1 d . . . . .
C9 C 0.9725(3) 0.7270(3) 0.6033(2) 0.0553(10) Uani 1 1 d . . . . .
H9 H 0.996622 0.714947 0.658001 0.066 Uiso 1 1 calc R U . . .
C35 C 0.6586(3) 0.6622(2) 0.1687(2) 0.0510(9) Uani 1 1 d . . . . .
C5 C 0.9879(4) 0.8091(3) 0.5764(2) 0.0584(11) Uani 1 1 d . . . . .
C24 C 0.4669(3) 0.4361(3) 0.2855(3) 0.0565(10) Uani 1 1 d . . . . .
C7 C 0.9517(3) 0.8224(2) 0.4939(2) 0.0564(10) Uani 1 1 d . . . . .
H7 H 0.960646 0.877097 0.473771 0.068 Uiso 1 1 calc R U . . .
C29 C 0.7817(4) 0.3921(3) 0.2369(3) 0.0611(11) Uani 1 1 d . . . . .
H29 H 0.845907 0.423787 0.260778 0.073 Uiso 1 1 calc R U . . .
C25 C 0.5879(3) 0.3611(3) 0.2201(2) 0.0581(10) Uani 1 1 d . . . . .
C34 C 0.7337(3) 0.7205(2) 0.2140(2) 0.0559(10) Uani 1 1 d . . . . .
H34 H 0.747407 0.772266 0.190382 0.067 Uiso 1 1 calc R U . . .
C20 C 0.5295(4) 0.5389(3) 0.3892(3) 0.0654(12) Uani 1 1 d . . . . .
H20 H 0.587166 0.571103 0.421725 0.079 Uiso 1 1 calc R U . . .
C37 C 0.5922(4) 0.6793(3) 0.0820(2) 0.0604(11) Uani 1 1 d . . . . .
C23 C 0.3566(4) 0.4473(3) 0.2919(3) 0.0767(14) Uani 1 1 d . . . . .
H23 H 0.298057 0.416909 0.258225 0.092 Uiso 1 1 calc R U . . .
C2 C 1.0418(5) 0.8828(3) 0.6325(3) 0.0745(14) Uani 1 1 d . . . . .
C28 C 0.7891(5) 0.3287(3) 0.1819(3) 0.0809(14) Uani 1 1 d . . . . .
H28 H 0.857206 0.319009 0.167791 0.097 Uiso 1 1 calc R U . . .
C21 C 0.3341(4) 0.5028(4) 0.3477(4) 0.0800(16) Uani 1 1 d . . . . .
H21 H 0.259824 0.510779 0.351350 0.096 Uiso 1 1 calc R U . . .
C22 C 0.4197(4) 0.5473(3) 0.3989(3) 0.0813(15) Uani 1 1 d . . . . .
H22 H 0.404515 0.582465 0.439217 0.098 Uiso 1 1 calc R U . . .
C27 C 0.6964(6) 0.2801(4) 0.1482(3) 0.0897(17) Uani 1 1 d . . . . .
H27 H 0.702121 0.236537 0.111820 0.108 Uiso 1 1 calc R U . . .
C26 C 0.5966(5) 0.2945(3) 0.1670(3) 0.0811(15) Uani 1 1 d . . . . .
H26 H 0.534140 0.260392 0.144733 0.097 Uiso 1 1 calc R U . . .
C38 C 0.6223(7) 0.7622(4) 0.0495(3) 0.134(3) Uani 1 1 d . U . . .
H38A H 0.602638 0.809175 0.080231 0.201 Uiso 1 1 calc R U . . .
H38B H 0.581796 0.767850 -0.005827 0.201 Uiso 1 1 calc R U . . .
H38C H 0.702166 0.763493 0.052836 0.201 Uiso 1 1 calc R U . . .
C1 C 1.0660(8) 0.8604(4) 0.7189(4) 0.144(3) Uani 1 1 d . U . . .
H1A H 0.999877 0.835238 0.731052 0.215 Uiso 1 1 calc R U . . .
H1B H 1.086573 0.911696 0.750660 0.215 Uiso 1 1 calc R U . . .
H1C H 1.127188 0.819704 0.731309 0.215 Uiso 1 1 calc R U . . .
C4 C 1.1434(7) 0.9151(6) 0.6069(5) 0.164(3) Uani 1 1 d . U . . .
H4A H 1.201369 0.871684 0.617435 0.247 Uiso 1 1 calc R U . . .
H4B H 1.170977 0.966623 0.636456 0.247 Uiso 1 1 calc R U . . .
H4C H 1.123245 0.927880 0.550278 0.247 Uiso 1 1 calc R U . . .
C3 C 0.9584(7) 0.9597(4) 0.6227(5) 0.151(3) Uani 1 1 d . U . . .
H3A H 0.931445 0.973013 0.566507 0.226 Uiso 1 1 calc R U . . .
H3B H 0.996257 1.009160 0.650545 0.226 Uiso 1 1 calc R U . . .
H3C H 0.895573 0.944471 0.644880 0.226 Uiso 1 1 calc R U . . .
C39 C 0.6148(7) 0.6091(5) 0.0280(4) 0.147(3) Uani 1 1 d . U . . .
H39A H 0.689679 0.615753 0.019899 0.221 Uiso 1 1 calc R U . . .
H39B H 0.560672 0.612507 -0.022898 0.221 Uiso 1 1 calc R U . . .
H39C H 0.608578 0.554019 0.052417 0.221 Uiso 1 1 calc R U . . .
C40 C 0.4688(5) 0.6788(6) 0.0805(4) 0.155(3) Uani 1 1 d . U . . .
H40A H 0.447415 0.622408 0.095096 0.232 Uiso 1 1 calc R U . . .
H40B H 0.425822 0.692931 0.027271 0.232 Uiso 1 1 calc R U . . .
H40C H 0.453865 0.720670 0.118115 0.232 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 C33 1.742(4) . ?
S1 C6 1.749(4) . ?
O1 C11 1.226(4) . ?
N1 C13 1.409(4) . ?
N1 C8 1.402(4) . ?
N1 C32 1.444(4) . ?
O2 C24 1.365(5) . ?
O2 C25 1.369(5) . ?
C13 C12 1.413(4) . ?
C13 C14 1.401(5) . ?
C10 C8 1.405(5) . ?
C10 C11 1.462(5) . ?
C10 C9 1.404(5) . ?
C8 C6 1.414(5) . ?
C12 C17 1.401(5) . ?
C12 C11 1.458(5) . ?
C31 C18 1.523(5) . ?
C31 C32 1.398(5) . ?
C31 C36 1.394(5) . ?
C19 C18 1.527(5) . ?
C19 C24 1.386(5) . ?
C19 C20 1.383(5) . ?
C18 C14 1.517(5) . ?
C18 C30 1.522(5) . ?
C14 C15 1.387(5) . ?
C32 C33 1.401(5) . ?
C17 H17 0.9300 . ?
C17 C16 1.366(5) . ?
C36 H36 0.9300 . ?
C36 C35 1.372(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.390(5) . ?
C33 C34 1.390(5) . ?
C30 C29 1.384(5) . ?
C30 C25 1.382(5) . ?
C16 H16 0.9300 . ?
C6 C7 1.379(5) . ?
C9 H9 0.9300 . ?
C9 C5 1.379(5) . ?
C35 C34 1.383(5) . ?
C35 C37 1.531(5) . ?
C5 C7 1.388(5) . ?
C5 C2 1.534(5) . ?
C24 C23 1.385(6) . ?
C7 H7 0.9300 . ?
C29 H29 0.9300 . ?
C29 C28 1.376(6) . ?
C25 C26 1.393(6) . ?
C34 H34 0.9300 . ?
C20 H20 0.9300 . ?
C20 C22 1.392(6) . ?
C37 C38 1.479(7) . ?
C37 C39 1.492(8) . ?
C37 C40 1.497(8) . ?
C23 H23 0.9300 . ?
C23 C21 1.358(7) . ?
C2 C1 1.476(7) . ?
C2 C4 1.494(9) . ?
C2 C3 1.547(8) . ?
C28 H28 0.9300 . ?
C28 C27 1.365(7) . ?
C21 H21 0.9300 . ?
C21 C22 1.375(7) . ?
C22 H22 0.9300 . ?
C27 H27 0.9300 . ?
C27 C26 1.347(7) . ?
C26 H26 0.9300 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?

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
C33 S1 C6 100.78(17) . . ?
C13 N1 C32 118.7(3) . . ?
C8 N1 C13 119.4(3) . . ?
C8 N1 C32 121.8(3) . . ?
C24 O2 C25 119.0(3) . . ?
N1 C13 C12 120.0(3) . . ?
C14 C13 N1 121.7(3) . . ?
C14 C13 C12 118.3(3) . . ?
C8 C10 C11 120.8(3) . . ?
C9 C10 C8 121.8(3) . . ?
C9 C10 C11 117.1(3) . . ?
N1 C8 C10 121.5(3) . . ?
N1 C8 C6 123.0(3) . . ?
C10 C8 C6 115.5(3) . . ?
C13 C12 C11 121.6(3) . . ?
C17 C12 C13 120.0(3) . . ?
C17 C12 C11 118.2(3) . . ?
C32 C31 C18 123.0(3) . . ?
C36 C31 C18 117.1(3) . . ?
C36 C31 C32 120.0(3) . . ?
C24 C19 C18 121.7(3) . . ?
C20 C19 C18 120.7(3) . . ?
C20 C19 C24 117.5(4) . . ?
C31 C18 C19 107.6(3) . . ?
C14 C18 C31 110.4(3) . . ?
C14 C18 C19 109.3(3) . . ?
C14 C18 C30 110.4(3) . . ?
C30 C18 C31 109.3(3) . . ?
C30 C18 C19 109.8(3) . . ?
C13 C14 C18 122.2(3) . . ?
C15 C14 C13 119.2(3) . . ?
C15 C14 C18 118.3(3) . . ?
C31 C32 N1 120.9(3) . . ?
C31 C32 C33 116.7(3) . . ?
C33 C32 N1 122.5(3) . . ?
C12 C17 H17 119.5 . . ?
C16 C17 C12 121.0(3) . . ?
C16 C17 H17 119.5 . . ?
C31 C36 H36 118.0 . . ?
C35 C36 C31 124.0(3) . . ?
C35 C36 H36 118.0 . . ?
C14 C15 H15 118.9 . . ?
C14 C15 C16 122.2(3) . . ?
C16 C15 H15 118.9 . . ?
O1 C11 C10 122.7(3) . . ?
O1 C11 C12 122.0(3) . . ?
C12 C11 C10 115.2(3) . . ?
C32 C33 S1 123.6(3) . . ?
C34 C33 S1 115.1(3) . . ?
C34 C33 C32 121.2(3) . . ?
C29 C30 C18 120.6(3) . . ?
C25 C30 C18 122.4(3) . . ?
C25 C30 C29 117.0(4) . . ?
C17 C16 C15 118.6(3) . . ?
C17 C16 H16 120.7 . . ?
C15 C16 H16 120.7 . . ?
C8 C6 S1 122.7(3) . . ?
C7 C6 S1 115.8(3) . . ?
C7 C6 C8 121.0(3) . . ?
C10 C9 H9 119.0 . . ?
C5 C9 C10 122.0(4) . . ?
C5 C9 H9 119.0 . . ?
C36 C35 C34 115.6(3) . . ?
C36 C35 C37 120.6(3) . . ?
C34 C35 C37 123.8(3) . . ?
C9 C5 C7 116.0(3) . . ?
C9 C5 C2 123.2(4) . . ?
C7 C5 C2 120.7(4) . . ?
O2 C24 C19 123.5(4) . . ?
O2 C24 C23 115.3(4) . . ?
C23 C24 C19 121.2(4) . . ?
C6 C7 C5 123.5(4) . . ?
C6 C7 H7 118.2 . . ?
C5 C7 H7 118.2 . . ?
C30 C29 H29 119.3 . . ?
C28 C29 C30 121.3(4) . . ?
C28 C29 H29 119.3 . . ?
O2 C25 C30 123.0(4) . . ?
O2 C25 C26 115.4(4) . . ?
C30 C25 C26 121.5(4) . . ?
C33 C34 H34 118.7 . . ?
C35 C34 C33 122.5(3) . . ?
C35 C34 H34 118.7 . . ?
C19 C20 H20 119.2 . . ?
C19 C20 C22 121.6(4) . . ?
C22 C20 H20 119.2 . . ?
C38 C37 C35 113.1(3) . . ?
C38 C37 C39 107.5(5) . . ?
C38 C37 C40 109.7(5) . . ?
C39 C37 C35 109.8(4) . . ?
C39 C37 C40 108.5(5) . . ?
C40 C37 C35 108.2(4) . . ?
C24 C23 H23 120.1 . . ?
C21 C23 C24 119.7(5) . . ?
C21 C23 H23 120.1 . . ?
C5 C2 C3 109.3(4) . . ?
C1 C2 C5 113.9(4) . . ?
C1 C2 C4 113.0(5) . . ?
C1 C2 C3 105.0(6) . . ?
C4 C2 C5 109.0(5) . . ?
C4 C2 C3 106.2(6) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 C29 120.0(5) . . ?
C27 C28 H28 120.0 . . ?
C23 C21 H21 119.5 . . ?
C23 C21 C22 121.0(4) . . ?
C22 C21 H21 119.5 . . ?
C20 C22 H22 120.6 . . ?
C21 C22 C20 118.7(5) . . ?
C21 C22 H22 120.6 . . ?
C28 C27 H27 119.7 . . ?
C26 C27 C28 120.6(5) . . ?
C26 C27 H27 119.7 . . ?
C25 C26 H26 120.3 . . ?
C27 C26 C25 119.4(5) . . ?
C27 C26 H26 120.3 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 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 C33 C34 C35 176.8(3) . . . . ?
S1 C6 C7 C5 -169.7(3) . . . . ?
N1 C13 C12 C17 -172.0(3) . . . . ?
N1 C13 C12 C11 12.1(5) . . . . ?
N1 C13 C14 C18 -14.0(5) . . . . ?
N1 C13 C14 C15 172.4(3) . . . . ?
N1 C8 C6 S1 -12.3(5) . . . . ?
N1 C8 C6 C7 175.7(3) . . . . ?
N1 C32 C33 S1 4.9(5) . . . . ?
N1 C32 C33 C34 -178.7(4) . . . . ?
O2 C24 C23 C21 177.0(4) . . . . ?
O2 C25 C26 C27 174.5(5) . . . . ?
C13 N1 C8 C10 -6.4(5) . . . . ?
C13 N1 C8 C6 174.0(3) . . . . ?
C13 N1 C32 C31 9.1(5) . . . . ?
C13 N1 C32 C33 -170.1(3) . . . . ?
C13 C12 C17 C16 -2.4(5) . . . . ?
C13 C12 C11 O1 170.4(3) . . . . ?
C13 C12 C11 C10 -9.4(5) . . . . ?
C13 C14 C15 C16 1.8(6) . . . . ?
C10 C8 C6 S1 168.1(3) . . . . ?
C10 C8 C6 C7 -3.9(5) . . . . ?
C10 C9 C5 C7 -1.1(6) . . . . ?
C10 C9 C5 C2 179.1(4) . . . . ?
C8 N1 C13 C12 -4.0(5) . . . . ?
C8 N1 C13 C14 175.2(3) . . . . ?
C8 N1 C32 C31 -167.8(3) . . . . ?
C8 N1 C32 C33 13.0(5) . . . . ?
C8 C10 C11 O1 179.2(3) . . . . ?
C8 C10 C11 C12 -0.9(5) . . . . ?
C8 C10 C9 C5 -0.2(6) . . . . ?
C8 C6 C7 C5 2.8(6) . . . . ?
C12 C13 C14 C18 165.2(3) . . . . ?
C12 C13 C14 C15 -8.4(5) . . . . ?
C12 C17 C16 C15 -4.4(6) . . . . ?
C31 C18 C14 C13 20.4(5) . . . . ?
C31 C18 C14 C15 -166.0(3) . . . . ?
C31 C18 C30 C29 64.0(4) . . . . ?
C31 C18 C30 C25 -116.2(4) . . . . ?
C31 C32 C33 S1 -174.3(3) . . . . ?
C31 C32 C33 C34 2.1(6) . . . . ?
C31 C36 C35 C34 1.0(6) . . . . ?
C31 C36 C35 C37 -178.0(4) . . . . ?
C19 C18 C14 C13 -97.8(4) . . . . ?
C19 C18 C14 C15 75.9(4) . . . . ?
C19 C18 C30 C29 -178.1(3) . . . . ?
C19 C18 C30 C25 1.6(5) . . . . ?
C19 C24 C23 C21 -3.1(7) . . . . ?
C19 C20 C22 C21 -3.3(7) . . . . ?
C18 C31 C32 N1 -0.6(5) . . . . ?
C18 C31 C32 C33 178.6(3) . . . . ?
C18 C31 C36 C35 180.0(4) . . . . ?
C18 C19 C24 O2 7.1(6) . . . . ?
C18 C19 C24 C23 -172.7(4) . . . . ?
C18 C19 C20 C22 176.0(4) . . . . ?
C18 C14 C15 C16 -172.1(3) . . . . ?
C18 C30 C29 C28 179.6(4) . . . . ?
C18 C30 C25 O2 5.2(6) . . . . ?
C18 C30 C25 C26 -176.9(4) . . . . ?
C14 C13 C12 C17 8.8(5) . . . . ?
C14 C13 C12 C11 -167.1(3) . . . . ?
C14 C18 C30 C29 -57.6(4) . . . . ?
C14 C18 C30 C25 122.2(4) . . . . ?
C14 C15 C16 C17 4.7(6) . . . . ?
C32 N1 C13 C12 179.0(3) . . . . ?
C32 N1 C13 C14 -1.9(5) . . . . ?
C32 N1 C8 C10 170.5(3) . . . . ?
C32 N1 C8 C6 -9.0(5) . . . . ?
C32 C31 C18 C19 106.0(4) . . . . ?
C32 C31 C18 C14 -13.1(5) . . . . ?
C32 C31 C18 C30 -134.8(3) . . . . ?
C32 C31 C36 C35 1.2(6) . . . . ?
C32 C33 C34 C35 0.1(7) . . . . ?
C17 C12 C11 O1 -5.5(5) . . . . ?
C17 C12 C11 C10 174.7(3) . . . . ?
C36 C31 C18 C19 -72.7(4) . . . . ?
C36 C31 C18 C14 168.1(3) . . . . ?
C36 C31 C18 C30 46.5(4) . . . . ?
C36 C31 C32 N1 178.1(3) . . . . ?
C36 C31 C32 C33 -2.7(5) . . . . ?
C36 C35 C34 C33 -1.7(6) . . . . ?
C36 C35 C37 C38 -177.0(5) . . . . ?
C36 C35 C37 C39 -56.9(6) . . . . ?
C36 C35 C37 C40 61.3(6) . . . . ?
C11 C10 C8 N1 8.9(5) . . . . ?
C11 C10 C8 C6 -171.6(3) . . . . ?
C11 C10 C9 C5 174.2(4) . . . . ?
C11 C12 C17 C16 173.6(3) . . . . ?
C33 S1 C6 C8 24.0(4) . . . . ?
C33 S1 C6 C7 -163.6(3) . . . . ?
C30 C18 C14 C13 141.4(3) . . . . ?
C30 C18 C14 C15 -45.0(4) . . . . ?
C30 C29 C28 C27 -1.9(7) . . . . ?
C30 C25 C26 C27 -3.6(7) . . . . ?
C6 S1 C33 C32 -20.4(4) . . . . ?
C6 S1 C33 C34 163.0(3) . . . . ?
C9 C10 C8 N1 -176.9(3) . . . . ?
C9 C10 C8 C6 2.6(5) . . . . ?
C9 C10 C11 O1 4.8(6) . . . . ?
C9 C10 C11 C12 -175.4(3) . . . . ?
C9 C5 C7 C6 -0.2(7) . . . . ?
C9 C5 C2 C1 -5.5(8) . . . . ?
C9 C5 C2 C4 121.7(6) . . . . ?
C9 C5 C2 C3 -122.6(6) . . . . ?
C24 O2 C25 C30 -6.4(6) . . . . ?
C24 O2 C25 C26 175.6(4) . . . . ?
C24 C19 C18 C31 111.4(4) . . . . ?
C24 C19 C18 C14 -128.7(4) . . . . ?
C24 C19 C18 C30 -7.5(5) . . . . ?
C24 C19 C20 C22 -0.6(6) . . . . ?
C24 C23 C21 C22 -1.0(7) . . . . ?
C7 C5 C2 C1 174.7(5) . . . . ?
C7 C5 C2 C4 -58.1(7) . . . . ?
C7 C5 C2 C3 57.6(7) . . . . ?
C29 C30 C25 O2 -175.0(4) . . . . ?
C29 C30 C25 C26 2.9(6) . . . . ?
C29 C28 C27 C26 1.2(8) . . . . ?
C25 O2 C24 C19 0.1(6) . . . . ?
C25 O2 C24 C23 180.0(4) . . . . ?
C25 C30 C29 C28 -0.2(6) . . . . ?
C34 C35 C37 C38 4.0(7) . . . . ?
C34 C35 C37 C39 124.1(6) . . . . ?
C34 C35 C37 C40 -117.7(5) . . . . ?
C20 C19 C18 C31 -65.0(4) . . . . ?
C20 C19 C18 C14 54.9(4) . . . . ?
C20 C19 C18 C30 176.1(3) . . . . ?
C20 C19 C24 O2 -176.3(4) . . . . ?
C20 C19 C24 C23 3.8(6) . . . . ?
C37 C35 C34 C33 177.4(4) . . . . ?
C23 C21 C22 C20 4.1(7) . . . . ?
C2 C5 C7 C6 179.6(4) . . . . ?
C28 C27 C26 C25 1.4(8) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
