# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 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 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 2326721'
loop_
_audit_author_name
_audit_author_address
'Yi Jin'
;Yunnan University
China
;
_audit_update_record             
;
2024-02-01 deposited with the CCDC.	2024-03-08 downloaded from the CCDC.
;
_audit_creation_date             2024-01-29
_diffrn_source_power             0.07
_audit_creation_method           
;
FinalCif V88 by Daniel Kratzert, Freiburg 2024,
https://github.com/dkratzert/FinalCif
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C30 H28 N2 O4 S2'
_chemical_formula_moiety         'C30 H28 N2 O4 S2'
_exptl_crystal_colour_primary    colourless
_chemical_formula_weight         544.66
_chemical_melting_point          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C9(H9), C22(H22)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), C18(H18), C19(H19), C20(H20), C21(H21), C2(H2A), C3(H3),
 C4(H4), C5(H5), C6(H6), C12(H12), C13(H13), C14(H14), C15(H15), C27(H27),
 C28(H28), C29(H29), C30(H30), C26(H26)
2.c Fitted hexagon refined as free rotating group:
 C17(C18,C19,C20,C21,C16), C1(C2,C3,C4,C5,C6), C11(C12,C13,C14,C15,C10),
 C27(C28,C29,C30,C25,C26)
2.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C24(H24A,H24B,H24C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P  21/n'
_space_group_name_Hall           '-P 2yn'
_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.
;

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                   8.2168(12)
_cell_length_b                   12.1811(18)
_cell_length_c                   28.132(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.702(5)
_cell_angle_gamma                90
_cell_volume                     2809.9(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    273.15
_cell_measurement_reflns_used    3488
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      24.03
_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.227
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6217
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1631 before and 0.0757 after correction.
The Ratio of minimum to maximum transmission is 0.8338.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.956
_shelx_estimated_absorpt_T_max   0.978
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      273.15
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.4
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            28905
_diffrn_reflns_av_unetI/netI     0.0982
_diffrn_reflns_av_R_equivalents  0.1330
_diffrn_reflns_theta_min         2.214
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       31
_diffrn_standards_number         0
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4962
_reflns_number_gt                2791
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_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.
;
_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0145P)²+6.5060P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4962
_refine_ls_number_parameters     297
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1990
_refine_ls_R_factor_gt           0.1110
_refine_ls_wR_factor_ref         0.1720
_refine_ls_wR_factor_gt          0.1506
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'

_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_
_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 0.3854(2) 0.50718(13) 0.65269(6) 0.0610(5) Uani 1 1 d . . . . .
S2 S 0.30764(19) 0.65849(13) 0.62635(5) 0.0599(4) Uani 1 1 d . . . . .
O2 O -0.0454(5) 0.7466(4) 0.81257(15) 0.0746(13) Uani 1 1 d . . . . .
O3 O 0.2484(5) 0.2793(4) 0.45827(16) 0.0751(13) Uani 1 1 d . . . . .
O1 O -0.0526(5) 0.6587(4) 0.74280(16) 0.0833(14) Uani 1 1 d . . . . .
N1 N 0.4521(6) 0.4143(4) 0.55699(17) 0.0646(14) Uani 1 1 d . . . . .
H1 H 0.361279 0.442105 0.564715 0.077 Uiso 1 1 calc R U . . .
O4 O 0.1549(6) 0.3520(4) 0.52395(17) 0.0967(16) Uani 1 1 d . . . . .
N2 N 0.2435(6) 0.7342(4) 0.72509(17) 0.0729(16) Uani 1 1 d . . . . .
H2 H 0.179814 0.697715 0.705413 0.087 Uiso 1 1 calc R U . . .
C17 C 0.3848(4) 0.7774(3) 0.70817(14) 0.0543(15) Uani 1 1 d G . . . .
C18 C 0.4830(5) 0.8493(3) 0.73559(11) 0.0651(18) Uani 1 1 d G . . . .
H18 H 0.455788 0.867825 0.766147 0.078 Uiso 1 1 calc R U . . .
C19 C 0.6220(5) 0.8934(3) 0.71735(15) 0.073(2) Uani 1 1 d G . . . .
H19 H 0.687771 0.941434 0.735692 0.087 Uiso 1 1 calc R U . . .
C20 C 0.6628(4) 0.8656(3) 0.67168(16) 0.079(2) Uani 1 1 d G . . . .
H20 H 0.755753 0.895151 0.659471 0.095 Uiso 1 1 calc R U . . .
C21 C 0.5645(5) 0.7938(3) 0.64426(11) 0.0675(18) Uani 1 1 d G . . . .
H21 H 0.591751 0.775258 0.613705 0.081 Uiso 1 1 calc R U . . .
C16 C 0.4255(5) 0.7497(3) 0.66251(13) 0.0489(14) Uani 1 1 d G . . . .
C23 C 0.0182(7) 0.7122(5) 0.7733(2) 0.0572(16) Uani 1 1 d . . . . .
C1 C 0.5252(5) 0.2323(3) 0.52697(15) 0.0576(16) Uani 1 1 d G . . . .
C2 C 0.4809(5) 0.1739(4) 0.56656(14) 0.080(2) Uani 1 1 d G . . . .
H2A H 0.407833 0.204293 0.586794 0.096 Uiso 1 1 calc R U . . .
C3 C 0.5457(7) 0.0702(4) 0.57592(16) 0.106(3) Uani 1 1 d G . . . .
H3 H 0.515967 0.031108 0.602406 0.127 Uiso 1 1 calc R U . . .
C4 C 0.6548(6) 0.0248(3) 0.5457(2) 0.106(3) Uani 1 1 d G . . . .
H4 H 0.698167 -0.044605 0.551935 0.127 Uiso 1 1 calc R U . . .
C5 C 0.6992(5) 0.0832(4) 0.50608(19) 0.092(2) Uani 1 1 d G . . . .
H5 H 0.772233 0.052868 0.485852 0.110 Uiso 1 1 calc R U . . .
C6 C 0.6344(5) 0.1870(4) 0.49673(13) 0.0658(18) Uani 1 1 d G . . . .
H6 H 0.664101 0.226054 0.470239 0.079 Uiso 1 1 calc R U . . .
C9 C 0.4473(7) 0.3411(5) 0.5164(2) 0.0557(16) Uani 1 1 d . . . . .
H9 H 0.502156 0.376363 0.490514 0.067 Uiso 1 1 calc R U . . .
C11 C 0.5765(4) 0.4908(3) 0.62876(13) 0.0508(14) Uani 1 1 d G . . . .
C12 C 0.7147(5) 0.5234(3) 0.65628(11) 0.0608(17) Uani 1 1 d G . . . .
H12 H 0.704248 0.555255 0.685970 0.073 Uiso 1 1 calc R U . . .
C13 C 0.8684(4) 0.5083(3) 0.63943(15) 0.0700(19) Uani 1 1 d G . . . .
H13 H 0.960888 0.530103 0.657842 0.084 Uiso 1 1 calc R U . . .
C14 C 0.8840(4) 0.4607(3) 0.59505(16) 0.0723(19) Uani 1 1 d G . . . .
H14 H 0.986924 0.450615 0.583776 0.087 Uiso 1 1 calc R U . . .
C15 C 0.7459(5) 0.4281(3) 0.56753(11) 0.0617(17) Uani 1 1 d G . . . .
H15 H 0.756321 0.396281 0.537837 0.074 Uiso 1 1 calc R U . . .
C10 C 0.5921(4) 0.4432(3) 0.58438(13) 0.0508(15) Uani 1 1 d G . . . .
C22 C 0.1954(7) 0.7458(5) 0.7732(2) 0.0596(16) Uani 1 1 d . . . . .
H22 H 0.204978 0.823262 0.782388 0.072 Uiso 1 1 calc R U . . .
C8 C 0.2683(9) 0.3245(5) 0.5007(2) 0.0639(18) Uani 1 1 d . . . . .
C7 C 0.0804(8) 0.2550(6) 0.4423(3) 0.094(3) Uani 1 1 d . . . . .
H7A H 0.077474 0.222810 0.411079 0.141 Uiso 1 1 calc R U . . .
H7B H 0.017923 0.321643 0.441144 0.141 Uiso 1 1 calc R U . . .
H7C H 0.034960 0.204526 0.464028 0.141 Uiso 1 1 calc R U . . .
C24 C -0.2119(7) 0.7132(6) 0.8189(2) 0.082(2) Uani 1 1 d . . . . .
H24A H -0.277861 0.726881 0.790090 0.123 Uiso 1 1 calc R U . . .
H24B H -0.253858 0.754397 0.844528 0.123 Uiso 1 1 calc R U . . .
H24C H -0.214386 0.636339 0.826302 0.123 Uiso 1 1 calc R U . . .
C27 C 0.4463(5) 0.6586(5) 0.88545(13) 0.088(2) Uani 1 1 d G . . . .
H27 H 0.490863 0.689775 0.913518 0.106 Uiso 1 1 calc R U . . .
C28 C 0.4634(6) 0.5467(5) 0.87744(19) 0.103(3) Uani 1 1 d G . . . .
H28 H 0.519419 0.503033 0.900143 0.123 Uiso 1 1 calc R U . . .
C29 C 0.3967(6) 0.5000(3) 0.8355(2) 0.121(3) Uani 1 1 d G . . . .
H29 H 0.408156 0.425190 0.830125 0.145 Uiso 1 1 calc R U . . .
C30 C 0.3129(6) 0.5653(4) 0.80155(16) 0.102(3) Uani 1 1 d G . . . .
H30 H 0.268336 0.534088 0.773481 0.123 Uiso 1 1 calc R U . . .
C25 C 0.2958(5) 0.6772(4) 0.80956(14) 0.0609(17) Uani 1 1 d G . . . .
C26 C 0.3625(5) 0.7238(3) 0.85151(16) 0.0701(18) Uani 1 1 d G . . . .
H26 H 0.351040 0.798674 0.856873 0.084 Uiso 1 1 calc R U . . .


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 S2 2.072(2) . ?
S1 C11 1.760(3) . ?
S2 C16 1.755(3) . ?
O2 C23 1.320(7) . ?
O2 C24 1.449(7) . ?
O3 C8 1.316(7) . ?
O3 C7 1.454(7) . ?
O1 C23 1.198(7) . ?
N1 H1 0.8600 . ?
N1 C9 1.448(6) . ?
N1 C10 1.388(5) . ?
O4 C8 1.219(7) . ?
N2 H2 0.8600 . ?
N2 C17 1.387(5) . ?
N2 C22 1.441(6) . ?
C17 C18 1.3900 . ?
C17 C16 1.3900 . ?
C18 H18 0.9300 . ?
C18 C19 1.3900 . ?
C19 H19 0.9300 . ?
C19 C20 1.3900 . ?
C20 H20 0.9300 . ?
C20 C21 1.3900 . ?
C21 H21 0.9300 . ?
C21 C16 1.3900 . ?
C23 C22 1.513(8) . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C1 C9 1.493(6) . ?
C2 H2A 0.9300 . ?
C2 C3 1.3900 . ?
C3 H3 0.9300 . ?
C3 C4 1.3900 . ?
C4 H4 0.9300 . ?
C4 C5 1.3900 . ?
C5 H5 0.9300 . ?
C5 C6 1.3900 . ?
C6 H6 0.9300 . ?
C9 H9 0.9800 . ?
C9 C8 1.521(8) . ?
C11 C12 1.3900 . ?
C11 C10 1.3900 . ?
C12 H12 0.9300 . ?
C12 C13 1.3900 . ?
C13 H13 0.9300 . ?
C13 C14 1.3900 . ?
C14 H14 0.9300 . ?
C14 C15 1.3900 . ?
C15 H15 0.9300 . ?
C15 C10 1.3900 . ?
C22 H22 0.9800 . ?
C22 C25 1.522(6) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C27 H27 0.9300 . ?
C27 C28 1.3900 . ?
C27 C26 1.3900 . ?
C28 H28 0.9300 . ?
C28 C29 1.3900 . ?
C29 H29 0.9300 . ?
C29 C30 1.3900 . ?
C30 H30 0.9300 . ?
C30 C25 1.3900 . ?
C25 C26 1.3900 . ?
C26 H26 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
C11 S1 S2 103.06(15) . . ?
C16 S2 S1 102.13(15) . . ?
C23 O2 C24 116.2(5) . . ?
C8 O3 C7 115.2(5) . . ?
C9 N1 H1 117.5 . . ?
C10 N1 H1 117.5 . . ?
C10 N1 C9 125.0(4) . . ?
C17 N2 H2 117.6 . . ?
C17 N2 C22 124.8(5) . . ?
C22 N2 H2 117.6 . . ?
N2 C17 C18 121.2(3) . . ?
N2 C17 C16 118.8(3) . . ?
C18 C17 C16 120.0 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 120.0 . . ?
C16 C21 C20 120.0 . . ?
C16 C21 H21 120.0 . . ?
C17 C16 S2 122.2(3) . . ?
C21 C16 S2 117.8(3) . . ?
C21 C16 C17 120.0 . . ?
O2 C23 C22 110.4(5) . . ?
O1 C23 O2 124.9(6) . . ?
O1 C23 C22 124.7(6) . . ?
C2 C1 C6 120.0 . . ?
C2 C1 C9 118.8(4) . . ?
C6 C1 C9 121.1(4) . . ?
C1 C2 H2A 120.0 . . ?
C1 C2 C3 120.0 . . ?
C3 C2 H2A 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.0 . . ?
C6 C5 H5 120.0 . . ?
C1 C6 H6 120.0 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 H6 120.0 . . ?
N1 C9 C1 113.6(4) . . ?
N1 C9 H9 109.0 . . ?
N1 C9 C8 106.7(5) . . ?
C1 C9 H9 109.0 . . ?
C1 C9 C8 109.5(5) . . ?
C8 C9 H9 109.0 . . ?
C12 C11 S1 118.1(2) . . ?
C12 C11 C10 120.0 . . ?
C10 C11 S1 121.8(2) . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C10 120.0 . . ?
C10 C15 H15 120.0 . . ?
N1 C10 C11 118.9(3) . . ?
N1 C10 C15 121.1(3) . . ?
C15 C10 C11 120.0 . . ?
N2 C22 C23 107.3(5) . . ?
N2 C22 H22 108.7 . . ?
N2 C22 C25 114.1(5) . . ?
C23 C22 H22 108.7 . . ?
C23 C22 C25 109.3(5) . . ?
C25 C22 H22 108.7 . . ?
O3 C8 C9 112.3(6) . . ?
O4 C8 O3 123.2(6) . . ?
O4 C8 C9 124.5(6) . . ?
O3 C7 H7A 109.5 . . ?
O3 C7 H7B 109.5 . . ?
O3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O2 C24 H24A 109.5 . . ?
O2 C24 H24B 109.5 . . ?
O2 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C28 C27 H27 120.0 . . ?
C28 C27 C26 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C25 120.0 . . ?
C25 C30 H30 120.0 . . ?
C30 C25 C22 119.1(4) . . ?
C26 C25 C22 120.9(4) . . ?
C26 C25 C30 120.0 . . ?
C27 C26 H26 120.0 . . ?
C25 C26 C27 120.0 . . ?
C25 C26 H26 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 S2 C16 C17 -80.3(2) . . . . ?
S1 S2 C16 C21 99.1(2) . . . . ?
S1 C11 C12 C13 177.7(3) . . . . ?
S1 C11 C10 N1 4.2(4) . . . . ?
S1 C11 C10 C15 -177.6(3) . . . . ?
S2 S1 C11 C12 94.0(2) . . . . ?
S2 S1 C11 C10 -88.3(2) . . . . ?
O2 C23 C22 N2 -164.1(5) . . . . ?
O2 C23 C22 C25 71.8(6) . . . . ?
O1 C23 C22 N2 18.3(9) . . . . ?
O1 C23 C22 C25 -105.9(7) . . . . ?
N1 C9 C8 O3 166.2(5) . . . . ?
N1 C9 C8 O4 -12.2(9) . . . . ?
N2 C17 C18 C19 -178.5(4) . . . . ?
N2 C17 C16 S2 -2.1(4) . . . . ?
N2 C17 C16 C21 178.6(4) . . . . ?
N2 C22 C25 C30 -52.7(6) . . . . ?
N2 C22 C25 C26 130.8(4) . . . . ?
C17 N2 C22 C23 166.1(5) . . . . ?
C17 N2 C22 C25 -72.7(7) . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C18 C17 C16 S2 179.4(3) . . . . ?
C18 C17 C16 C21 0.0 . . . . ?
C18 C19 C20 C21 0.0 . . . . ?
C19 C20 C21 C16 0.0 . . . . ?
C20 C21 C16 S2 -179.4(3) . . . . ?
C20 C21 C16 C17 0.0 . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C23 C22 C25 C30 67.3(5) . . . . ?
C23 C22 C25 C26 -109.2(5) . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C1 C9 C8 O3 -70.5(6) . . . . ?
C1 C9 C8 O4 111.2(7) . . . . ?
C2 C1 C6 C5 0.0 . . . . ?
C2 C1 C9 N1 50.1(5) . . . . ?
C2 C1 C9 C8 -69.0(5) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C4 C5 C6 C1 0.0 . . . . ?
C6 C1 C2 C3 0.0 . . . . ?
C6 C1 C9 N1 -133.0(4) . . . . ?
C6 C1 C9 C8 107.9(5) . . . . ?
C9 N1 C10 C11 -163.9(4) . . . . ?
C9 N1 C10 C15 18.0(7) . . . . ?
C9 C1 C2 C3 176.9(4) . . . . ?
C9 C1 C6 C5 -176.8(4) . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C12 C11 C10 N1 -178.1(4) . . . . ?
C12 C11 C10 C15 0.0 . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C13 C14 C15 C10 0.0 . . . . ?
C14 C15 C10 N1 178.1(4) . . . . ?
C14 C15 C10 C11 0.0 . . . . ?
C10 N1 C9 C1 53.7(7) . . . . ?
C10 N1 C9 C8 174.4(5) . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C22 N2 C17 C18 -8.6(7) . . . . ?
C22 N2 C17 C16 172.8(4) . . . . ?
C22 C25 C26 C27 176.5(4) . . . . ?
C7 O3 C8 O4 -5.2(9) . . . . ?
C7 O3 C8 C9 176.5(5) . . . . ?
C24 O2 C23 O1 1.9(9) . . . . ?
C24 O2 C23 C22 -175.8(5) . . . . ?
C27 C28 C29 C30 0.0 . . . . ?
C28 C27 C26 C25 0.0 . . . . ?
C28 C29 C30 C25 0.0 . . . . ?
C29 C30 C25 C22 -176.6(4) . . . . ?
C29 C30 C25 C26 0.0 . . . . ?
C30 C25 C26 C27 0.0 . . . . ?
C26 C27 C28 C29 0.0 . . . . ?

