# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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_mo_1208_2_0m
_database_code_depnum_ccdc_archive 'CCDC 2261877'
loop_
_audit_author_name
_audit_author_address
'Weilong Lin'
;University
China
;
_audit_update_record             
;
2023-05-10 deposited with the CCDC.	2024-06-17 downloaded from the CCDC.
;
_audit_creation_date             2022-12-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H28 N2 O4 S2'
_chemical_formula_sum            'C30 H28 N2 O4 S2'
_chemical_formula_weight         544.66
_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                   10.8535(5)
_cell_length_b                   19.1389(10)
_cell_length_c                   13.1871(8)
_cell_angle_alpha                90
_cell_angle_beta                 102.0857(17)
_cell_angle_gamma                90
_cell_volume                     2678.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5538
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.76
_cell_measurement_theta_min      2.19
_shelx_estimated_absorpt_T_max   0.943
_shelx_estimated_absorpt_T_min   0.919
_exptl_absorpt_coefficient_mu    0.238
_exptl_absorpt_correction_T_max  0.0276
_exptl_absorpt_correction_T_min  0.0112
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0762 before and 0.0716 after correction.
The Ratio of minimum to maximum transmission is 0.4058.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1058
_diffrn_reflns_av_unetI/netI     0.0532
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            52763
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.405
_diffrn_reflns_theta_min         1.904
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3569
_reflns_number_total             5499
_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 (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.341
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         5499
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0954
_refine_ls_R_factor_gt           0.0487
_refine_ls_restrained_S_all      1.050
_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)+(0.0857P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1266
_refine_ls_wR_factor_ref         0.1549
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C14(H14), C13(H13)
2.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B)
2.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C11(H11), C18(H18), C22(H22), C21(H21), C25(H25), C10(H10), C7(H7),
 C3(H3), C4(H4), C29(H29), C2(H2), C28(H28), C8(H8), C19(H19), C26(H26), C1(H1),
  C9(H9)
2.d Idealised Me refined as rotating group:
 C23(H23C,H23B,H23A), C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.17503(6) 0.77315(4) 0.12773(6) 0.0355(2) Uani 1 1 d . . . . .
S2 S 0.57887(7) 0.62632(4) 0.38418(6) 0.0371(2) Uani 1 1 d . . . . .
O1 O 0.14911(18) 0.80973(11) 0.02922(15) 0.0426(5) Uani 1 1 d . . . . .
O4 O 0.5899(2) 0.67679(10) 0.46585(16) 0.0436(5) Uani 1 1 d . . . . .
O3 O 0.68507(18) 0.58537(10) 0.37356(16) 0.0443(5) Uani 1 1 d . . . . .
O2 O 0.53924(19) 0.58465(11) 0.15685(16) 0.0439(5) Uani 1 1 d . . . . .
N2 N 0.5346(2) 0.67289(12) 0.27592(18) 0.0344(5) Uani 1 1 d . . . . .
N1 N 0.2855(2) 0.72282(12) 0.15501(19) 0.0372(6) Uani 1 1 d . . . . .
C12 C 0.1872(2) 0.83951(14) 0.2252(2) 0.0353(6) Uani 1 1 d . . . . .
C24 C 0.4497(3) 0.57178(14) 0.3876(2) 0.0363(7) Uani 1 1 d . . . . .
C6 C 0.0442(3) 0.72094(14) 0.1376(2) 0.0355(6) Uani 1 1 d . . . . .
C5 C -0.0708(2) 0.73867(15) 0.0757(2) 0.0369(7) Uani 1 1 d . . . . .
H5 H -0.078400 0.778414 0.031642 0.044 Uiso 1 1 calc R . . . .
C14 C 0.4879(2) 0.74553(14) 0.2768(2) 0.0346(6) Uani 1 1 d . . . . .
H14 H 0.428255 0.748554 0.325094 0.042 Uiso 1 1 calc R . . . .
C11 C 0.2161(3) 0.90677(15) 0.2000(2) 0.0380(7) Uani 1 1 d . . . . .
H11 H 0.217474 0.918495 0.130240 0.046 Uiso 1 1 calc R . . . .
C17 C 0.5913(3) 0.79897(14) 0.3084(2) 0.0343(6) Uani 1 1 d . . . . .
C18 C 0.7147(3) 0.78808(15) 0.2989(2) 0.0376(7) Uani 1 1 d . . . . .
H18 H 0.738072 0.744671 0.273489 0.045 Uiso 1 1 calc R . . . .
C22 C 0.5609(3) 0.86303(15) 0.3473(2) 0.0369(7) Uani 1 1 d . . . . .
H22 H 0.476947 0.871349 0.354875 0.044 Uiso 1 1 calc R . . . .
C13 C 0.4128(2) 0.75290(15) 0.1636(2) 0.0375(7) Uani 1 1 d . . . . .
H13 H 0.409890 0.802313 0.138591 0.045 Uiso 1 1 calc R . . . .
C15 C 0.5212(2) 0.64474(16) 0.1759(2) 0.0365(7) Uani 1 1 d . . . . .
C21 C 0.6508(3) 0.91459(15) 0.3751(2) 0.0407(7) Uani 1 1 d . . . . .
H21 H 0.628028 0.957633 0.402060 0.049 Uiso 1 1 calc R . . . .
C25 C 0.4547(3) 0.50190(14) 0.3634(2) 0.0377(7) Uani 1 1 d . . . . .
H25 H 0.527121 0.483142 0.343368 0.045 Uiso 1 1 calc R . . . .
C10 C 0.2430(3) 0.95707(16) 0.2772(2) 0.0435(7) Uani 1 1 d . . . . .
H10 H 0.265404 1.003082 0.260925 0.052 Uiso 1 1 calc R . . . .
C16 C 0.4836(3) 0.70500(15) 0.1027(2) 0.0389(7) Uani 1 1 d . . . . .
H16A H 0.428417 0.689341 0.037105 0.047 Uiso 1 1 calc R . . . .
H16B H 0.558515 0.728661 0.086870 0.047 Uiso 1 1 calc R . . . .
C27 C 0.2447(3) 0.48642(16) 0.3939(2) 0.0418(7) Uani 1 1 d . . . . .
C7 C 0.1823(3) 0.82191(16) 0.3267(2) 0.0413(7) Uani 1 1 d . . . . .
H7 H 0.162670 0.775543 0.343615 0.050 Uiso 1 1 calc R . . . .
C3 C -0.1623(3) 0.64022(16) 0.1430(3) 0.0450(8) Uani 1 1 d . . . . .
H3 H -0.233998 0.612038 0.144458 0.054 Uiso 1 1 calc R . . . .
C4 C -0.1741(3) 0.69758(17) 0.0791(2) 0.0440(7) Uani 1 1 d . . . . .
H4 H -0.253812 0.708956 0.036998 0.053 Uiso 1 1 calc R . . . .
C29 C 0.3433(3) 0.60030(16) 0.4147(2) 0.0405(7) Uani 1 1 d . . . . .
H29 H 0.340651 0.648486 0.431433 0.049 Uiso 1 1 calc R . . . .
C20 C 0.7742(3) 0.90431(16) 0.3642(2) 0.0416(7) Uani 1 1 d . . . . .
C2 C -0.0481(3) 0.62315(17) 0.2050(3) 0.0524(9) Uani 1 1 d . . . . .
H2 H -0.041541 0.583854 0.249819 0.063 Uiso 1 1 calc R . . . .
C28 C 0.2414(3) 0.55747(16) 0.4171(2) 0.0420(7) Uani 1 1 d . . . . .
H28 H 0.167901 0.576693 0.434713 0.050 Uiso 1 1 calc R . . . .
C8 C 0.2063(3) 0.87291(17) 0.4024(3) 0.0452(7) Uani 1 1 d . . . . .
H8 H 0.201563 0.861805 0.471664 0.054 Uiso 1 1 calc R . . . .
C19 C 0.8044(3) 0.84027(16) 0.3264(2) 0.0416(7) Uani 1 1 d . . . . .
H19 H 0.888374 0.831948 0.319159 0.050 Uiso 1 1 calc R . . . .
C26 C 0.3531(3) 0.45942(15) 0.3686(2) 0.0409(7) Uani 1 1 d . . . . .
H26 H 0.357625 0.410909 0.354518 0.049 Uiso 1 1 calc R . . . .
C1 C 0.0575(3) 0.66307(15) 0.2023(3) 0.0478(8) Uani 1 1 d . . . . .
H1 H 0.137240 0.651126 0.243786 0.057 Uiso 1 1 calc R . . . .
C23 C 0.8728(3) 0.96034(18) 0.3947(3) 0.0559(9) Uani 1 1 d . . . . .
H23C H 0.834920 1.006269 0.375936 0.084 Uiso 1 1 calc GR . . . .
H23B H 0.941633 0.952645 0.358343 0.084 Uiso 1 1 calc GR . . . .
H23A H 0.905893 0.958508 0.469774 0.084 Uiso 1 1 calc GR . . . .
C9 C 0.2373(3) 0.94007(17) 0.3779(3) 0.0473(8) Uani 1 1 d . . . . .
H9 H 0.254627 0.974659 0.430639 0.057 Uiso 1 1 calc R . . . .
C30 C 0.1328(3) 0.44053(18) 0.3980(3) 0.0531(9) Uani 1 1 d . . . . .
H30A H 0.109552 0.445959 0.465492 0.080 Uiso 1 1 calc GR . . . .
H30B H 0.154674 0.391631 0.388464 0.080 Uiso 1 1 calc GR . . . .
H30C H 0.061649 0.454190 0.342790 0.080 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O1 1.450(2) . ?
S1 N1 1.521(2) . ?
S1 C12 1.792(3) . ?
S1 C6 1.763(3) . ?
S2 O4 1.433(2) . ?
S2 O3 1.425(2) . ?
S2 N2 1.666(2) . ?
S2 C24 1.756(3) . ?
O2 C15 1.202(3) . ?
N2 C14 1.481(3) . ?
N2 C15 1.403(4) . ?
N1 C13 1.479(3) . ?
C12 C11 1.382(4) . ?
C12 C7 1.392(4) . ?
C24 C25 1.379(4) . ?
C24 C29 1.391(4) . ?
C6 C5 1.383(4) . ?
C6 C1 1.387(4) . ?
C5 H5 0.9500 . ?
C5 C4 1.378(4) . ?
C14 H14 1.0000 . ?
C14 C17 1.511(4) . ?
C14 C13 1.550(4) . ?
C11 H11 0.9500 . ?
C11 C10 1.388(4) . ?
C17 C18 1.387(4) . ?
C17 C22 1.395(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.389(4) . ?
C22 H22 0.9500 . ?
C22 C21 1.383(4) . ?
C13 H13 1.0000 . ?
C13 C16 1.528(4) . ?
C15 C16 1.505(4) . ?
C21 H21 0.9500 . ?
C21 C20 1.390(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.383(4) . ?
C10 H10 0.9500 . ?
C10 C9 1.381(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C27 C28 1.396(4) . ?
C27 C26 1.389(4) . ?
C27 C30 1.508(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.381(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.374(4) . ?
C3 C2 1.374(4) . ?
C4 H4 0.9500 . ?
C29 H29 0.9500 . ?
C29 C28 1.382(4) . ?
C20 C19 1.388(4) . ?
C20 C23 1.509(4) . ?
C2 H2 0.9500 . ?
C2 C1 1.384(4) . ?
C28 H28 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.384(4) . ?
C19 H19 0.9500 . ?
C26 H26 0.9500 . ?
C1 H1 0.9500 . ?
C23 H23C 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23A 0.9800 . ?
C9 H9 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 S1 N1 120.85(13) . . ?
O1 S1 C12 105.77(13) . . ?
O1 S1 C6 109.34(13) . . ?
N1 S1 C12 110.05(13) . . ?
N1 S1 C6 103.35(13) . . ?
C6 S1 C12 106.77(13) . . ?
O4 S2 N2 104.30(12) . . ?
O4 S2 C24 108.84(13) . . ?
O3 S2 O4 120.20(13) . . ?
O3 S2 N2 107.71(12) . . ?
O3 S2 C24 110.00(13) . . ?
N2 S2 C24 104.55(13) . . ?
C14 N2 S2 122.22(18) . . ?
C15 N2 S2 123.65(19) . . ?
C15 N2 C14 113.6(2) . . ?
C13 N1 S1 116.69(18) . . ?
C11 C12 S1 118.3(2) . . ?
C11 C12 C7 120.9(3) . . ?
C7 C12 S1 120.4(2) . . ?
C25 C24 S2 120.0(2) . . ?
C25 C24 C29 121.0(3) . . ?
C29 C24 S2 118.9(2) . . ?
C5 C6 S1 117.3(2) . . ?
C5 C6 C1 121.6(3) . . ?
C1 C6 S1 121.1(2) . . ?
C6 C5 H5 120.6 . . ?
C4 C5 C6 118.7(3) . . ?
C4 C5 H5 120.6 . . ?
N2 C14 H14 109.1 . . ?
N2 C14 C17 113.7(2) . . ?
N2 C14 C13 100.9(2) . . ?
C17 C14 H14 109.1 . . ?
C17 C14 C13 114.5(2) . . ?
C13 C14 H14 109.1 . . ?
C12 C11 H11 120.2 . . ?
C12 C11 C10 119.6(3) . . ?
C10 C11 H11 120.2 . . ?
C18 C17 C14 123.3(2) . . ?
C18 C17 C22 118.2(3) . . ?
C22 C17 C14 118.5(2) . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C19 120.4(3) . . ?
C19 C18 H18 119.8 . . ?
C17 C22 H22 119.5 . . ?
C21 C22 C17 121.1(3) . . ?
C21 C22 H22 119.5 . . ?
N1 C13 C14 109.5(2) . . ?
N1 C13 H13 112.2 . . ?
N1 C13 C16 106.9(2) . . ?
C14 C13 H13 112.2 . . ?
C16 C13 C14 103.3(2) . . ?
C16 C13 H13 112.2 . . ?
O2 C15 N2 125.1(3) . . ?
O2 C15 C16 129.3(3) . . ?
N2 C15 C16 105.6(2) . . ?
C22 C21 H21 119.6 . . ?
C22 C21 C20 120.9(3) . . ?
C20 C21 H21 119.6 . . ?
C24 C25 H25 120.4 . . ?
C24 C25 C26 119.2(3) . . ?
C26 C25 H25 120.4 . . ?
C11 C10 H10 120.1 . . ?
C9 C10 C11 119.8(3) . . ?
C9 C10 H10 120.1 . . ?
C13 C16 H16A 111.2 . . ?
C13 C16 H16B 111.2 . . ?
C15 C16 C13 102.8(2) . . ?
C15 C16 H16A 111.2 . . ?
C15 C16 H16B 111.2 . . ?
H16A C16 H16B 109.1 . . ?
C28 C27 C30 120.1(3) . . ?
C26 C27 C28 118.5(3) . . ?
C26 C27 C30 121.4(3) . . ?
C12 C7 H7 120.5 . . ?
C8 C7 C12 119.0(3) . . ?
C8 C7 H7 120.5 . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.8(3) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 C5 120.3(3) . . ?
C3 C4 H4 119.9 . . ?
C24 C29 H29 120.5 . . ?
C28 C29 C24 119.0(3) . . ?
C28 C29 H29 120.5 . . ?
C21 C20 C23 121.1(3) . . ?
C19 C20 C21 117.8(3) . . ?
C19 C20 C23 121.1(3) . . ?
C3 C2 H2 119.9 . . ?
C3 C2 C1 120.2(3) . . ?
C1 C2 H2 119.9 . . ?
C27 C28 H28 119.5 . . ?
C29 C28 C27 121.0(3) . . ?
C29 C28 H28 119.5 . . ?
C7 C8 H8 119.8 . . ?
C7 C8 C9 120.4(3) . . ?
C9 C8 H8 119.8 . . ?
C18 C19 H19 119.2 . . ?
C20 C19 C18 121.6(3) . . ?
C20 C19 H19 119.2 . . ?
C25 C26 C27 121.2(3) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 H26 119.4 . . ?
C6 C1 H1 120.8 . . ?
C2 C1 C6 118.5(3) . . ?
C2 C1 H1 120.8 . . ?
C20 C23 H23C 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23A 109.5 . . ?
H23C C23 H23B 109.5 . . ?
H23C C23 H23A 109.5 . . ?
H23B C23 H23A 109.5 . . ?
C10 C9 C8 120.3(3) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?

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 C13 C14 115.7(2) . . . . ?
S1 N1 C13 C16 -133.0(2) . . . . ?
S1 C12 C11 C10 -171.3(2) . . . . ?
S1 C12 C7 C8 172.7(2) . . . . ?
S1 C6 C5 C4 177.9(2) . . . . ?
S1 C6 C1 C2 -178.5(2) . . . . ?
S2 N2 C14 C17 78.6(3) . . . . ?
S2 N2 C14 C13 -158.32(18) . . . . ?
S2 N2 C15 O2 0.3(4) . . . . ?
S2 N2 C15 C16 -178.53(18) . . . . ?
S2 C24 C25 C26 178.7(2) . . . . ?
S2 C24 C29 C28 179.8(2) . . . . ?
O1 S1 N1 C13 63.2(2) . . . . ?
O1 S1 C12 C11 -22.5(2) . . . . ?
O1 S1 C12 C7 164.8(2) . . . . ?
O1 S1 C6 C5 -21.4(3) . . . . ?
O1 S1 C6 C1 156.5(2) . . . . ?
O4 S2 N2 C14 -13.8(2) . . . . ?
O4 S2 N2 C15 175.3(2) . . . . ?
O4 S2 C24 C25 -144.3(2) . . . . ?
O4 S2 C24 C29 35.8(3) . . . . ?
O3 S2 N2 C14 -142.6(2) . . . . ?
O3 S2 N2 C15 46.5(2) . . . . ?
O3 S2 C24 C25 -10.7(3) . . . . ?
O3 S2 C24 C29 169.4(2) . . . . ?
O2 C15 C16 C13 151.9(3) . . . . ?
N2 S2 C24 C25 104.7(2) . . . . ?
N2 S2 C24 C29 -75.2(3) . . . . ?
N2 C14 C17 C18 23.6(4) . . . . ?
N2 C14 C17 C22 -157.6(2) . . . . ?
N2 C14 C13 N1 83.0(2) . . . . ?
N2 C14 C13 C16 -30.6(3) . . . . ?
N2 C15 C16 C13 -29.3(3) . . . . ?
N1 S1 C12 C11 109.6(2) . . . . ?
N1 S1 C12 C7 -63.1(2) . . . . ?
N1 S1 C6 C5 -151.3(2) . . . . ?
N1 S1 C6 C1 26.6(3) . . . . ?
N1 C13 C16 C15 -78.3(3) . . . . ?
C12 S1 N1 C13 -60.6(2) . . . . ?
C12 S1 C6 C5 92.6(2) . . . . ?
C12 S1 C6 C1 -89.5(3) . . . . ?
C12 C11 C10 C9 -1.9(4) . . . . ?
C12 C7 C8 C9 -1.3(4) . . . . ?
C24 S2 N2 C14 100.4(2) . . . . ?
C24 S2 N2 C15 -70.4(2) . . . . ?
C24 C25 C26 C27 2.4(4) . . . . ?
C24 C29 C28 C27 0.8(5) . . . . ?
C6 S1 N1 C13 -174.3(2) . . . . ?
C6 S1 C12 C11 -138.9(2) . . . . ?
C6 S1 C12 C7 48.4(3) . . . . ?
C6 C5 C4 C3 0.1(4) . . . . ?
C5 C6 C1 C2 -0.8(5) . . . . ?
C14 N2 C15 O2 -171.2(3) . . . . ?
C14 N2 C15 C16 9.9(3) . . . . ?
C14 C17 C18 C19 178.0(3) . . . . ?
C14 C17 C22 C21 -178.4(3) . . . . ?
C14 C13 C16 C15 37.2(3) . . . . ?
C11 C12 C7 C8 0.2(4) . . . . ?
C11 C10 C9 C8 0.8(5) . . . . ?
C17 C14 C13 N1 -154.5(2) . . . . ?
C17 C14 C13 C16 91.9(3) . . . . ?
C17 C18 C19 C20 0.2(5) . . . . ?
C17 C22 C21 C20 0.6(4) . . . . ?
C18 C17 C22 C21 0.5(4) . . . . ?
C22 C17 C18 C19 -0.8(4) . . . . ?
C22 C21 C20 C19 -1.2(4) . . . . ?
C22 C21 C20 C23 -179.8(3) . . . . ?
C13 C14 C17 C18 -91.7(3) . . . . ?
C13 C14 C17 C22 87.1(3) . . . . ?
C15 N2 C14 C17 -109.7(3) . . . . ?
C15 N2 C14 C13 13.4(3) . . . . ?
C21 C20 C19 C18 0.8(5) . . . . ?
C25 C24 C29 C28 -0.1(4) . . . . ?
C7 C12 C11 C10 1.3(4) . . . . ?
C7 C8 C9 C10 0.8(5) . . . . ?
C3 C2 C1 C6 1.3(5) . . . . ?
C4 C3 C2 C1 -1.1(5) . . . . ?
C29 C24 C25 C26 -1.5(4) . . . . ?
C2 C3 C4 C5 0.4(5) . . . . ?
C28 C27 C26 C25 -1.7(4) . . . . ?
C26 C27 C28 C29 0.1(5) . . . . ?
C1 C6 C5 C4 0.1(4) . . . . ?
C23 C20 C19 C18 179.4(3) . . . . ?
C30 C27 C28 C29 179.4(3) . . . . ?
C30 C27 C26 C25 179.0(3) . . . . ?

_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_mo_1208_3_0m
_database_code_depnum_ccdc_archive 'CCDC 2261890'
loop_
_audit_author_name
_audit_author_address
'Weilong Lin'
;Sun Yat Sen University
China
;
_audit_update_record             
;
2023-05-10 deposited with the CCDC.	2024-06-17 downloaded from the CCDC.
;
_audit_creation_date             2022-12-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H28 N2 O5 S2'
_chemical_formula_sum            'C29 H28 N2 O5 S2'
_chemical_formula_weight         548.65
_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                   12.4216(3)
_cell_length_b                   12.3863(3)
_cell_length_c                   18.4643(6)
_cell_angle_alpha                90
_cell_angle_beta                 103.3797(10)
_cell_angle_gamma                90
_cell_volume                     2763.77(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9894
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.29
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   0.946
_shelx_estimated_absorpt_T_min   0.916
_exptl_absorpt_coefficient_mu    0.234
_exptl_absorpt_correction_T_max  0.0276
_exptl_absorpt_correction_T_min  0.0113
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0660 before and 0.0631 after correction.
The Ratio of minimum to maximum transmission is 0.4094.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.24
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0628
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            62147
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.398
_diffrn_reflns_theta_min         2.438
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4608
_reflns_number_total             5643
_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 (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.371
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         5643
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0491
_refine_ls_restrained_S_all      1.074
_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)+(0.0749P)²+1.0049P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1251
_refine_ls_wR_factor_ref         0.1352
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C9(H9A,H9B)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C4(H4), C3(H3), C7(H7), C18(H18), C21(H21), C15(H15), C14(H14),
 C17(H17), C22(H22), C26(H26), C27(H27), C23(H23), C29(H29), C28(H28)
2.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C19(H19A,H19B,H19C), C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 -0.06282(4) 0.15512(4) 0.37068(3) 0.03451(15) Uani 1 1 d . . . . .
S2 S 0.19988(4) 0.31168(4) 0.59292(3) 0.03857(16) Uani 1 1 d . . . . .
O2 O -0.03856(12) 0.04465(12) 0.39033(9) 0.0417(4) Uani 1 1 d . . . . .
O1 O -0.13261(13) 0.18291(14) 0.30059(9) 0.0466(4) Uani 1 1 d . . . . .
O4 O 0.28181(15) 0.38691(13) 0.57784(10) 0.0550(5) Uani 1 1 d . . . . .
N1 N 0.05892(13) 0.21244(14) 0.37234(9) 0.0324(4) Uani 1 1 d . . . . .
O3 O 0.02005(14) 0.39490(13) 0.33770(10) 0.0509(4) Uani 1 1 d . . . . .
N2 N 0.12954(14) 0.24323(14) 0.53157(10) 0.0344(4) Uani 1 1 d . . . . .
O5 O 0.43138(14) 0.02932(15) 0.83570(9) 0.0525(4) Uani 1 1 d . . . . .
C11 C 0.18294(17) 0.16094(16) 0.49574(11) 0.0323(4) Uani 1 1 d . . . . .
H11A H 0.146656 0.090461 0.498796 0.039 Uiso 1 1 calc R . . . .
H11B H 0.261485 0.154377 0.522547 0.039 Uiso 1 1 calc R . . . .
C5 C -0.11530(16) 0.21588(16) 0.44113(12) 0.0334(4) Uani 1 1 d . . . . .
C6 C -0.10497(18) 0.16384(17) 0.50877(12) 0.0376(5) Uani 1 1 d . . . . .
H6 H -0.069812 0.095366 0.517058 0.045 Uiso 1 1 calc R . . . .
C4 C -0.16456(18) 0.31711(17) 0.42874(12) 0.0379(5) Uani 1 1 d . . . . .
H4 H -0.171416 0.352478 0.382238 0.046 Uiso 1 1 calc R . . . .
C13 C 0.27124(17) 0.23108(17) 0.66808(12) 0.0358(4) Uani 1 1 d . . . . .
C3 C -0.20348(19) 0.36550(18) 0.48536(13) 0.0406(5) Uani 1 1 d . . . . .
H3 H -0.236263 0.435097 0.477583 0.049 Uiso 1 1 calc R . . . .
C10 C 0.17671(16) 0.18809(16) 0.41395(11) 0.0321(4) Uani 1 1 d . . . . .
C20 C 0.23528(17) 0.10392(16) 0.37704(11) 0.0336(4) Uani 1 1 d . . . . .
C7 C -0.1460(2) 0.21203(19) 0.56380(13) 0.0431(5) Uani 1 1 d . . . . .
H7 H -0.140730 0.175501 0.609730 0.052 Uiso 1 1 calc R . . . .
C18 C 0.37063(18) 0.26566(18) 0.71321(13) 0.0399(5) Uani 1 1 d . . . . .
H18 H 0.400197 0.333992 0.704715 0.048 Uiso 1 1 calc R . . . .
C21 C 0.17804(18) 0.03249(18) 0.32581(11) 0.0369(5) Uani 1 1 d . . . . .
H21 H 0.099652 0.037391 0.311522 0.044 Uiso 1 1 calc R . . . .
C15 C 0.28362(19) 0.06558(19) 0.73684(12) 0.0407(5) Uani 1 1 d . . . . .
H15 H 0.254667 -0.003234 0.744878 0.049 Uiso 1 1 calc R . . . .
C25 C 0.35449(17) 0.09841(18) 0.39794(12) 0.0374(5) Uani 1 1 d . . . . .
C14 C 0.22667(18) 0.13113(18) 0.68035(12) 0.0377(5) Uani 1 1 d . . . . .
H14 H 0.157771 0.108415 0.650093 0.045 Uiso 1 1 calc R . . . .
C17 C 0.42674(18) 0.20052(19) 0.77066(13) 0.0406(5) Uani 1 1 d . . . . .
H17 H 0.494366 0.224155 0.802084 0.049 Uiso 1 1 calc R . . . .
C9 C 0.20278(18) 0.30777(17) 0.39745(13) 0.0383(5) Uani 1 1 d . . . . .
H9A H 0.230364 0.351900 0.442644 0.046 Uiso 1 1 calc R . . . .
H9B H 0.250879 0.315594 0.361854 0.046 Uiso 1 1 calc R . . . .
C16 C 0.38296(18) 0.10004(19) 0.78184(12) 0.0397(5) Uani 1 1 d . . . . .
C8 C 0.08062(18) 0.32265(17) 0.36276(12) 0.0377(5) Uani 1 1 d . . . . .
C22 C 0.2322(2) -0.04838(19) 0.29356(12) 0.0427(5) Uani 1 1 d . . . . .
H22 H 0.190399 -0.097213 0.258338 0.051 Uiso 1 1 calc R . . . .
C2 C -0.19547(19) 0.31421(18) 0.55318(13) 0.0410(5) Uani 1 1 d . . . . .
C12 C 0.1004(2) 0.3843(2) 0.62703(15) 0.0583(7) Uani 1 1 d . . . . .
H12A H 0.137675 0.432676 0.667003 0.087 Uiso 1 1 calc GR . . . .
H12B H 0.053239 0.333755 0.646460 0.087 Uiso 1 1 calc GR . . . .
H12C H 0.054742 0.426893 0.586632 0.087 Uiso 1 1 calc GR . . . .
C26 C 0.42139(19) 0.16949(19) 0.44945(14) 0.0441(5) Uani 1 1 d . . . . .
H26 H 0.387387 0.225028 0.471794 0.053 Uiso 1 1 calc R . . . .
C24 C 0.40805(19) 0.0168(2) 0.36476(13) 0.0441(5) Uani 1 1 d . . . . .
C19 C 0.5337(2) 0.0599(2) 0.88425(16) 0.0594(7) Uani 1 1 d . . . . .
H19A H 0.588986 0.072757 0.855020 0.089 Uiso 1 1 calc GR . . . .
H19B H 0.559271 0.001864 0.920195 0.089 Uiso 1 1 calc GR . . . .
H19C H 0.523036 0.126015 0.910879 0.089 Uiso 1 1 calc GR . . . .
C27 C 0.5345(2) 0.1596(2) 0.46766(16) 0.0530(6) Uani 1 1 d . . . . .
H27 H 0.577827 0.207366 0.502928 0.064 Uiso 1 1 calc R . . . .
C23 C 0.3445(2) -0.0561(2) 0.31308(13) 0.0479(6) Uani 1 1 d . . . . .
H23 H 0.380662 -0.111163 0.291765 0.057 Uiso 1 1 calc R . . . .
C29 C 0.5251(2) 0.0099(2) 0.38455(16) 0.0551(7) Uani 1 1 d . . . . .
H29 H 0.561195 -0.044198 0.362390 0.066 Uiso 1 1 calc R . . . .
C1 C -0.2366(3) 0.3688(2) 0.61445(16) 0.0613(7) Uani 1 1 d . . . . .
H1A H -0.178591 0.416007 0.642746 0.092 Uiso 1 1 calc GR . . . .
H1B H -0.255615 0.313991 0.647711 0.092 Uiso 1 1 calc GR . . . .
H1C H -0.302361 0.411801 0.592780 0.092 Uiso 1 1 calc GR . . . .
C28 C 0.5865(2) 0.0787(3) 0.43427(17) 0.0602(7) Uani 1 1 d . . . . .
H28 H 0.664876 0.072590 0.446715 0.072 Uiso 1 1 calc R . . . .


_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 O2 1.4298(16) . ?
S1 O1 1.4232(17) . ?
S1 N1 1.6644(17) . ?
S1 C5 1.754(2) . ?
S2 O4 1.4535(18) . ?
S2 N2 1.5190(17) . ?
S2 C13 1.772(2) . ?
S2 C12 1.759(3) . ?
N1 C10 1.517(2) . ?
N1 C8 1.411(3) . ?
O3 C8 1.192(3) . ?
N2 C11 1.456(3) . ?
O5 C16 1.357(3) . ?
O5 C19 1.426(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C10 1.532(3) . ?
C5 C6 1.385(3) . ?
C5 C4 1.391(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.374(3) . ?
C4 H4 0.9500 . ?
C4 C3 1.386(3) . ?
C13 C18 1.388(3) . ?
C13 C14 1.396(3) . ?
C3 H3 0.9500 . ?
C3 C2 1.387(3) . ?
C10 C20 1.520(3) . ?
C10 C9 1.562(3) . ?
C20 C21 1.368(3) . ?
C20 C25 1.443(3) . ?
C7 H7 0.9500 . ?
C7 C2 1.401(3) . ?
C18 H18 0.9500 . ?
C18 C17 1.386(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.413(3) . ?
C15 H15 0.9500 . ?
C15 C14 1.381(3) . ?
C15 C16 1.386(3) . ?
C25 C26 1.416(3) . ?
C25 C24 1.424(3) . ?
C14 H14 0.9500 . ?
C17 H17 0.9500 . ?
C17 C16 1.393(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C8 1.516(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.361(3) . ?
C2 C1 1.505(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C26 H26 0.9500 . ?
C26 C27 1.372(3) . ?
C24 C23 1.415(4) . ?
C24 C29 1.418(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C27 H27 0.9500 . ?
C27 C28 1.409(4) . ?
C23 H23 0.9500 . ?
C29 H29 0.9500 . ?
C29 C28 1.352(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C28 H28 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
O2 S1 N1 105.45(9) . . ?
O2 S1 C5 108.37(10) . . ?
O1 S1 O2 120.70(10) . . ?
O1 S1 N1 105.86(10) . . ?
O1 S1 C5 108.54(10) . . ?
N1 S1 C5 107.18(9) . . ?
O4 S2 N2 121.49(11) . . ?
O4 S2 C13 105.41(10) . . ?
O4 S2 C12 108.79(14) . . ?
N2 S2 C13 111.52(10) . . ?
N2 S2 C12 102.82(11) . . ?
C12 S2 C13 105.86(12) . . ?
C10 N1 S1 133.64(13) . . ?
C8 N1 S1 127.57(14) . . ?
C8 N1 C10 93.78(15) . . ?
C11 N2 S2 119.06(14) . . ?
C16 O5 C19 117.9(2) . . ?
N2 C11 H11A 109.3 . . ?
N2 C11 H11B 109.3 . . ?
N2 C11 C10 111.71(16) . . ?
H11A C11 H11B 107.9 . . ?
C10 C11 H11A 109.3 . . ?
C10 C11 H11B 109.3 . . ?
C6 C5 S1 119.76(16) . . ?
C6 C5 C4 120.9(2) . . ?
C4 C5 S1 119.33(16) . . ?
C5 C6 H6 120.3 . . ?
C7 C6 C5 119.5(2) . . ?
C7 C6 H6 120.3 . . ?
C5 C4 H4 120.6 . . ?
C3 C4 C5 118.9(2) . . ?
C3 C4 H4 120.6 . . ?
C18 C13 S2 120.71(17) . . ?
C18 C13 C14 120.5(2) . . ?
C14 C13 S2 118.79(16) . . ?
C4 C3 H3 119.4 . . ?
C4 C3 C2 121.2(2) . . ?
C2 C3 H3 119.4 . . ?
N1 C10 C11 111.45(16) . . ?
N1 C10 C20 114.51(16) . . ?
N1 C10 C9 86.09(14) . . ?
C11 C10 C9 115.80(17) . . ?
C20 C10 C11 111.79(16) . . ?
C20 C10 C9 114.91(17) . . ?
C21 C20 C10 121.84(18) . . ?
C21 C20 C25 119.42(19) . . ?
C25 C20 C10 118.73(18) . . ?
C6 C7 H7 119.5 . . ?
C6 C7 C2 121.0(2) . . ?
C2 C7 H7 119.5 . . ?
C13 C18 H18 120.0 . . ?
C17 C18 C13 120.0(2) . . ?
C17 C18 H18 120.0 . . ?
C20 C21 H21 119.1 . . ?
C20 C21 C22 121.9(2) . . ?
C22 C21 H21 119.1 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.1(2) . . ?
C16 C15 H15 120.0 . . ?
C26 C25 C20 123.8(2) . . ?
C26 C25 C24 118.1(2) . . ?
C24 C25 C20 118.1(2) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 C13 119.4(2) . . ?
C15 C14 H14 120.3 . . ?
C18 C17 H17 120.3 . . ?
C18 C17 C16 119.3(2) . . ?
C16 C17 H17 120.3 . . ?
C10 C9 H9A 114.0 . . ?
C10 C9 H9B 114.0 . . ?
H9A C9 H9B 111.2 . . ?
C8 C9 C10 88.01(15) . . ?
C8 C9 H9A 114.0 . . ?
C8 C9 H9B 114.0 . . ?
O5 C16 C15 115.0(2) . . ?
O5 C16 C17 124.3(2) . . ?
C15 C16 C17 120.7(2) . . ?
N1 C8 C9 91.78(16) . . ?
O3 C8 N1 130.8(2) . . ?
O3 C8 C9 137.4(2) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.8(2) . . ?
C23 C22 H22 120.1 . . ?
C3 C2 C7 118.5(2) . . ?
C3 C2 C1 120.5(2) . . ?
C7 C2 C1 121.0(2) . . ?
S2 C12 H12A 109.5 . . ?
S2 C12 H12B 109.5 . . ?
S2 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C25 C26 H26 119.4 . . ?
C27 C26 C25 121.2(2) . . ?
C27 C26 H26 119.4 . . ?
C23 C24 C25 120.0(2) . . ?
C23 C24 C29 120.9(2) . . ?
C29 C24 C25 119.0(2) . . ?
O5 C19 H19A 109.5 . . ?
O5 C19 H19B 109.5 . . ?
O5 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C26 C27 H27 119.9 . . ?
C26 C27 C28 120.3(3) . . ?
C28 C27 H27 119.9 . . ?
C22 C23 C24 120.7(2) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C24 C29 H29 119.3 . . ?
C28 C29 C24 121.4(3) . . ?
C28 C29 H29 119.3 . . ?
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 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.1(2) . . ?
C29 C28 H28 120.0 . . ?

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 C11 -43.4(3) . . . . ?
S1 N1 C10 C20 84.8(2) . . . . ?
S1 N1 C10 C9 -159.59(18) . . . . ?
S1 N1 C8 O3 -16.6(4) . . . . ?
S1 N1 C8 C9 162.01(16) . . . . ?
S1 C5 C6 C7 179.82(17) . . . . ?
S1 C5 C4 C3 -178.54(17) . . . . ?
S2 N2 C11 C10 -113.37(17) . . . . ?
S2 C13 C18 C17 -178.45(17) . . . . ?
S2 C13 C14 C15 177.41(17) . . . . ?
O2 S1 N1 C10 -26.5(2) . . . . ?
O2 S1 N1 C8 -174.51(18) . . . . ?
O2 S1 C5 C6 13.54(19) . . . . ?
O2 S1 C5 C4 -167.93(16) . . . . ?
O1 S1 N1 C10 -155.44(18) . . . . ?
O1 S1 N1 C8 56.5(2) . . . . ?
O1 S1 C5 C6 146.29(17) . . . . ?
O1 S1 C5 C4 -35.18(19) . . . . ?
O4 S2 N2 C11 65.86(19) . . . . ?
O4 S2 C13 C18 19.0(2) . . . . ?
O4 S2 C13 C14 -159.86(18) . . . . ?
N1 S1 C5 C6 -99.81(17) . . . . ?
N1 S1 C5 C4 78.72(18) . . . . ?
N1 C10 C20 C21 -20.0(3) . . . . ?
N1 C10 C20 C25 161.18(17) . . . . ?
N1 C10 C9 C8 4.12(15) . . . . ?
N2 S2 C13 C18 152.73(18) . . . . ?
N2 S2 C13 C14 -26.1(2) . . . . ?
N2 C11 C10 N1 -52.1(2) . . . . ?
N2 C11 C10 C20 178.37(16) . . . . ?
N2 C11 C10 C9 44.2(2) . . . . ?
C11 C10 C20 C21 108.0(2) . . . . ?
C11 C10 C20 C25 -70.9(2) . . . . ?
C11 C10 C9 C8 -107.84(19) . . . . ?
C5 S1 N1 C10 88.9(2) . . . . ?
C5 S1 N1 C8 -59.2(2) . . . . ?
C5 C6 C7 C2 -1.7(3) . . . . ?
C5 C4 C3 C2 -0.9(3) . . . . ?
C6 C5 C4 C3 0.0(3) . . . . ?
C6 C7 C2 C3 0.8(3) . . . . ?
C6 C7 C2 C1 -177.7(2) . . . . ?
C4 C5 C6 C7 1.3(3) . . . . ?
C4 C3 C2 C7 0.5(3) . . . . ?
C4 C3 C2 C1 179.0(2) . . . . ?
C13 S2 N2 C11 -59.34(18) . . . . ?
C13 C18 C17 C16 0.7(3) . . . . ?
C10 N1 C8 O3 -174.1(3) . . . . ?
C10 N1 C8 C9 4.57(17) . . . . ?
C10 C20 C21 C22 -177.59(19) . . . . ?
C10 C20 C25 C26 -2.1(3) . . . . ?
C10 C20 C25 C24 177.92(18) . . . . ?
C10 C9 C8 N1 -4.43(16) . . . . ?
C10 C9 C8 O3 174.1(3) . . . . ?
C20 C10 C9 C8 119.39(18) . . . . ?
C20 C21 C22 C23 -0.4(3) . . . . ?
C20 C25 C26 C27 179.4(2) . . . . ?
C20 C25 C24 C23 -0.2(3) . . . . ?
C20 C25 C24 C29 -180.0(2) . . . . ?
C18 C13 C14 C15 -1.5(3) . . . . ?
C18 C17 C16 O5 179.2(2) . . . . ?
C18 C17 C16 C15 -0.8(3) . . . . ?
C21 C20 C25 C26 179.0(2) . . . . ?
C21 C20 C25 C24 -0.9(3) . . . . ?
C21 C22 C23 C24 -0.8(3) . . . . ?
C25 C20 C21 C22 1.2(3) . . . . ?
C25 C26 C27 C28 1.0(4) . . . . ?
C25 C24 C23 C22 1.0(3) . . . . ?
C25 C24 C29 C28 0.3(4) . . . . ?
C14 C13 C18 C17 0.4(3) . . . . ?
C14 C15 C16 O5 179.7(2) . . . . ?
C14 C15 C16 C17 -0.2(3) . . . . ?
C9 C10 C20 C21 -117.4(2) . . . . ?
C9 C10 C20 C25 63.8(2) . . . . ?
C16 C15 C14 C13 1.4(3) . . . . ?
C8 N1 C10 C11 111.78(18) . . . . ?
C8 N1 C10 C20 -120.09(18) . . . . ?
C8 N1 C10 C9 -4.44(16) . . . . ?
C12 S2 N2 C11 -172.36(17) . . . . ?
C12 S2 C13 C18 -96.2(2) . . . . ?
C12 S2 C13 C14 85.0(2) . . . . ?
C26 C25 C24 C23 179.9(2) . . . . ?
C26 C25 C24 C29 0.1(3) . . . . ?
C26 C27 C28 C29 -0.6(4) . . . . ?
C24 C25 C26 C27 -0.7(3) . . . . ?
C24 C29 C28 C27 0.0(4) . . . . ?
C19 O5 C16 C15 -179.7(2) . . . . ?
C19 O5 C16 C17 0.2(3) . . . . ?
C23 C24 C29 C28 -179.5(2) . . . . ?
C29 C24 C23 C22 -179.2(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
