# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a_a
_database_code_depnum_ccdc_archive 'CCDC 2169555'
loop_
_audit_author_name
_audit_author_address
'Julia Voronina'
;Institute of General and Inorganic Chemistry RAS
Russia
;
_audit_update_record             
;
2022-04-29 deposited with the CCDC.	2022-08-24 downloaded from the CCDC.
;
_audit_creation_date             2022-04-29
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C21 H15 N5 O3), 3(C2 H6 O S)'
_chemical_formula_sum            'C48 H48 N10 O9 S3'
_chemical_formula_weight         1005.14
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.847(3)
_cell_length_b                   12.275(4)
_cell_length_c                   13.189(4)
_cell_angle_alpha                62.387(7)
_cell_angle_beta                 72.388(9)
_cell_angle_gamma                73.176(8)
_cell_volume                     1190.7(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    1431
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.25
_cell_measurement_theta_min      3.61
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.976
_exptl_absorpt_coefficient_mu    0.224
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6334
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0627 before and 0.0518 after correction.
The Ratio of minimum to maximum transmission is 0.8489.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prizm
_exptl_crystal_F_000             526
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_unetI/netI     0.0769
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9156
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         2.730
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.978
_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_source_current           30.0
_diffrn_source_power             1.5
_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                3267
_reflns_number_total             4567
_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 V8.35A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.35A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.566
_refine_diff_density_min         -0.660
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         4567
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0903
_refine_ls_R_factor_gt           0.0629
_refine_ls_restrained_S_all      1.052
_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)+(0.0785P)²+0.8220P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1528
_refine_ls_wR_factor_ref         0.1740
_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. Restrained distances
 S2S_$1-C3S
 1.55 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C3S) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: S2S(0.5) O2S(0.5)
5.a Riding coordinates:
 C3S(H3SA,H3SB,H3SC)
5.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C35(H35), C36(H36), C38(H38), C39(H39),
 C42(H42), C43(H43), C44(H44), C45(H45), C46(H46)
5.c Idealised Me refined as rotating group:
 C1S(H1SA,H1SB,H1SC), C2S(H2SA,H2SB,H2SC)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O2 O 0.7378(3) 0.6379(2) 0.8987(2) 0.0286(6) Uani 1 1 d . . . . .
O39 O 0.4882(3) 0.6434(3) 0.2475(2) 0.0399(7) Uani 1 1 d . . . . .
O40 O 0.6046(3) 0.8035(3) 0.1351(2) 0.0368(6) Uani 1 1 d . . . . .
N1 N 0.4899(3) 0.6349(3) 1.0171(2) 0.0180(6) Uani 1 1 d . . . . .
H1 H 0.525(4) 0.573(4) 1.064(3) 0.026(10) Uiso 1 1 d . . . . .
N4 N 0.3749(3) 0.8600(2) 0.8479(2) 0.0183(6) Uani 1 1 d . . . . .
N32 N 0.6420(3) 0.8587(2) 0.6245(2) 0.0198(6) Uani 1 1 d . . . . .
N33 N 0.5563(4) 0.7789(3) 0.6305(3) 0.0236(6) Uani 1 1 d . . . . .
H33 H 0.502(4) 0.739(3) 0.692(3) 0.015(9) Uiso 1 1 d . . . . .
N38 N 0.5468(3) 0.7304(3) 0.2326(3) 0.0258(7) Uani 1 1 d . . . . .
C2 C 0.5948(4) 0.6862(3) 0.9177(3) 0.0174(7) Uani 1 1 d . . . . .
C3 C 0.5242(4) 0.8065(3) 0.8317(3) 0.0161(6) Uani 1 1 d . . . . .
C4A C 0.2737(4) 0.8025(3) 0.9519(3) 0.0179(7) Uani 1 1 d . . . . .
C5 C 0.1119(4) 0.8576(3) 0.9706(3) 0.0244(7) Uani 1 1 d . . . . .
H5 H 0.074124 0.933255 0.913502 0.029 Uiso 1 1 calc R U . . .
C6 C 0.0079(4) 0.8014(3) 1.0724(3) 0.0281(8) Uani 1 1 d . . . . .
H6 H -0.100117 0.838006 1.083718 0.034 Uiso 1 1 calc R U . . .
C7 C 0.0657(4) 0.6886(3) 1.1589(3) 0.0283(8) Uani 1 1 d . . . . .
H7 H -0.004433 0.651543 1.228384 0.034 Uiso 1 1 calc R U . . .
C8 C 0.2243(4) 0.6314(3) 1.1431(3) 0.0234(7) Uani 1 1 d . . . . .
H8 H 0.260751 0.555825 1.200842 0.028 Uiso 1 1 calc R U . . .
C8A C 0.3300(4) 0.6881(3) 1.0392(3) 0.0177(6) Uani 1 1 d . . . . .
C31 C 0.6310(3) 0.8708(3) 0.7185(3) 0.0168(6) Uani 1 1 d . . . . .
C34 C 0.5551(4) 0.7715(3) 0.5306(3) 0.0197(7) Uani 1 1 d . . . . .
C35 C 0.6261(4) 0.8507(3) 0.4196(3) 0.0219(7) Uani 1 1 d . . . . .
H35 H 0.675247 0.912576 0.411476 0.026 Uiso 1 1 calc R U . . .
C36 C 0.6230(4) 0.8369(3) 0.3227(3) 0.0228(7) Uani 1 1 d . . . . .
H36 H 0.671626 0.888594 0.249106 0.027 Uiso 1 1 calc R U . . .
C37 C 0.5482(4) 0.7466(3) 0.3343(3) 0.0210(7) Uani 1 1 d . . . . .
C38 C 0.4749(4) 0.6686(3) 0.4431(3) 0.0236(7) Uani 1 1 d . . . . .
H38 H 0.423468 0.608561 0.450082 0.028 Uiso 1 1 calc R U . . .
C39 C 0.4791(4) 0.6807(3) 0.5406(3) 0.0219(7) Uani 1 1 d . . . . .
H39 H 0.430939 0.628000 0.613907 0.026 Uiso 1 1 calc R U . . .
C41 C 0.7229(3) 0.9569(3) 0.7137(3) 0.0175(7) Uani 1 1 d . . . . .
C42 C 0.8205(4) 1.0228(3) 0.6100(3) 0.0236(7) Uani 1 1 d . . . . .
H42 H 0.827842 1.012885 0.542763 0.028 Uiso 1 1 calc R U . . .
C43 C 0.9067(4) 1.1029(3) 0.6059(3) 0.0304(8) Uani 1 1 d . . . . .
H43 H 0.972903 1.145683 0.536454 0.036 Uiso 1 1 calc R U . . .
C44 C 0.8945(4) 1.1195(3) 0.7053(3) 0.0288(8) Uani 1 1 d . . . . .
H44 H 0.952120 1.173604 0.702527 0.035 Uiso 1 1 calc R U . . .
C45 C 0.7969(4) 1.0557(3) 0.8082(3) 0.0264(8) Uani 1 1 d . . . . .
H45 H 0.788279 1.067388 0.874712 0.032 Uiso 1 1 calc R U . . .
C46 C 0.7114(4) 0.9742(3) 0.8133(3) 0.0211(7) Uani 1 1 d . . . . .
H46 H 0.646395 0.931028 0.883210 0.025 Uiso 1 1 calc R U . . .
S1S S 0.18067(9) 0.61939(7) 0.86676(7) 0.0193(2) Uani 1 1 d . . . . .
O1S O 0.3629(2) 0.60415(19) 0.82806(19) 0.0200(5) Uani 1 1 d . . . . .
C1S C 0.1241(4) 0.5056(3) 0.8450(3) 0.0280(8) Uani 1 1 d . . . . .
H1SA H 0.164060 0.423678 0.898518 0.042 Uiso 1 1 calc R U . . .
H1SB H 0.168731 0.513702 0.766383 0.042 Uiso 1 1 calc R U . . .
H1SC H 0.008723 0.517867 0.858498 0.042 Uiso 1 1 calc R U . . .
C2S C 0.1012(4) 0.7537(3) 0.7516(3) 0.0323(8) Uani 1 1 d . . . . .
H2SA H 0.142421 0.743258 0.679866 0.048 Uiso 1 1 calc R U . . .
H2SB H 0.132621 0.826275 0.743783 0.048 Uiso 1 1 calc R U . . .
H2SC H -0.014191 0.764033 0.769130 0.048 Uiso 1 1 calc R U . . .
S2S S 0.9133(9) 0.4713(7) 0.5183(6) 0.179(3) Uani 0.5 1 d . . P . .
O2S O 0.8361(8) 0.5373(8) 0.4262(7) 0.085(3) Uani 0.5 1 d . . P A .
C3S C 0.9314(11) 0.5924(7) 0.5395(8) 0.140(3) Uani 1 1 d D U . A 1
H3SA H 1.007335 0.564332 0.589173 0.211 Uiso 1 1 d R U . A 1
H3SB H 0.967825 0.657222 0.465983 0.211 Uiso 1 1 d R U . A 1
H3SC H 0.828125 0.624282 0.576053 0.211 Uiso 1 1 d R U . A 1


_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
O2 C2 1.235(4) . ?
O39 N38 1.229(4) . ?
O40 N38 1.233(4) . ?
N1 H1 0.77(4) . ?
N1 C2 1.347(4) . ?
N1 C8A 1.380(4) . ?
N4 C3 1.296(4) . ?
N4 C4A 1.381(4) . ?
N32 N33 1.365(4) . ?
N32 C31 1.288(4) . ?
N33 H33 0.81(4) . ?
N33 C34 1.365(4) . ?
N38 C37 1.449(4) . ?
C2 C3 1.483(4) . ?
C3 C31 1.493(4) . ?
C4A C5 1.396(4) . ?
C4A C8A 1.411(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.373(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.400(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.376(5) . ?
C8 H8 0.9300 . ?
C8 C8A 1.397(5) . ?
C31 C41 1.479(4) . ?
C34 C35 1.400(5) . ?
C34 C39 1.399(4) . ?
C35 H35 0.9300 . ?
C35 C36 1.374(5) . ?
C36 H36 0.9300 . ?
C36 C37 1.377(5) . ?
C37 C38 1.385(5) . ?
C38 H38 0.9300 . ?
C38 C39 1.373(4) . ?
C39 H39 0.9300 . ?
C41 C42 1.391(5) . ?
C41 C46 1.396(4) . ?
C42 H42 0.9300 . ?
C42 C43 1.383(4) . ?
C43 H43 0.9300 . ?
C43 C44 1.386(5) . ?
C44 H44 0.9300 . ?
C44 C45 1.378(5) . ?
C45 H45 0.9300 . ?
C45 C46 1.386(4) . ?
C46 H46 0.9300 . ?
S1S O1S 1.520(2) . ?
S1S C1S 1.774(3) . ?
S1S C2S 1.781(3) . ?
C1S H1SA 0.9600 . ?
C1S H1SB 0.9600 . ?
C1S H1SC 0.9600 . ?
C2S H2SA 0.9600 . ?
C2S H2SB 0.9600 . ?
C2S H2SC 0.9600 . ?
S2S S2S 1.717(13) 2_766 ?
S2S O2S 1.366(8) . ?
S2S C3S 1.542(10) 2_766 ?
S2S C3S 1.693(11) . ?
C3S H3SA 0.9601 . ?
C3S H3SB 0.9601 . ?
C3S H3SC 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
C2 N1 H1 116(3) . . ?
C2 N1 C8A 123.9(3) . . ?
C8A N1 H1 120(3) . . ?
C3 N4 C4A 118.5(3) . . ?
C31 N32 N33 117.9(3) . . ?
N32 N33 H33 121(2) . . ?
N32 N33 C34 119.3(3) . . ?
C34 N33 H33 120(2) . . ?
O39 N38 O40 122.8(3) . . ?
O39 N38 C37 118.3(3) . . ?
O40 N38 C37 119.0(3) . . ?
O2 C2 N1 123.4(3) . . ?
O2 C2 C3 122.3(3) . . ?
N1 C2 C3 114.3(3) . . ?
N4 C3 C2 124.3(3) . . ?
N4 C3 C31 117.4(3) . . ?
C2 C3 C31 118.3(3) . . ?
N4 C4A C5 119.4(3) . . ?
N4 C4A C8A 121.3(3) . . ?
C5 C4A C8A 119.2(3) . . ?
C4A C5 H5 119.7 . . ?
C6 C5 C4A 120.7(3) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 H6 120.2 . . ?
C5 C6 C7 119.5(3) . . ?
C7 C6 H6 120.2 . . ?
C6 C7 H7 119.4 . . ?
C8 C7 C6 121.3(3) . . ?
C8 C7 H7 119.4 . . ?
C7 C8 H8 120.4 . . ?
C7 C8 C8A 119.2(3) . . ?
C8A C8 H8 120.4 . . ?
N1 C8A C4A 117.8(3) . . ?
N1 C8A C8 122.2(3) . . ?
C8 C8A C4A 120.0(3) . . ?
N32 C31 C3 123.4(3) . . ?
N32 C31 C41 118.7(3) . . ?
C41 C31 C3 117.9(3) . . ?
N33 C34 C35 122.8(3) . . ?
N33 C34 C39 118.1(3) . . ?
C39 C34 C35 119.1(3) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 C34 119.9(3) . . ?
C36 C35 H35 120.1 . . ?
C35 C36 H36 119.9 . . ?
C35 C36 C37 120.2(3) . . ?
C37 C36 H36 119.9 . . ?
C36 C37 N38 120.4(3) . . ?
C36 C37 C38 120.9(3) . . ?
C38 C37 N38 118.8(3) . . ?
C37 C38 H38 120.3 . . ?
C39 C38 C37 119.4(3) . . ?
C39 C38 H38 120.3 . . ?
C34 C39 H39 119.7 . . ?
C38 C39 C34 120.6(3) . . ?
C38 C39 H39 119.7 . . ?
C42 C41 C31 120.8(3) . . ?
C42 C41 C46 119.0(3) . . ?
C46 C41 C31 120.3(3) . . ?
C41 C42 H42 119.7 . . ?
C43 C42 C41 120.6(3) . . ?
C43 C42 H42 119.7 . . ?
C42 C43 H43 120.0 . . ?
C42 C43 C44 120.0(3) . . ?
C44 C43 H43 120.0 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 C43 119.9(3) . . ?
C45 C44 H44 120.0 . . ?
C44 C45 H45 119.8 . . ?
C44 C45 C46 120.4(3) . . ?
C46 C45 H45 119.8 . . ?
C41 C46 H46 119.9 . . ?
C45 C46 C41 120.1(3) . . ?
C45 C46 H46 119.9 . . ?
O1S S1S C1S 105.75(14) . . ?
O1S S1S C2S 106.07(15) . . ?
C1S S1S C2S 97.56(17) . . ?
S1S C1S H1SA 109.5 . . ?
S1S C1S H1SB 109.5 . . ?
S1S C1S H1SC 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
S1S C2S H2SA 109.5 . . ?
S1S C2S H2SB 109.5 . . ?
S1S C2S H2SC 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
O2S S2S S2S 107.7(7) . 2_766 ?
O2S S2S C3S 99.9(8) . 2_766 ?
O2S S2S C3S 98.7(7) . . ?
C3S S2S S2S 62.3(6) 2_766 2_766 ?
C3S S2S S2S 53.7(4) . 2_766 ?
C3S S2S C3S 116.1(6) 2_766 . ?
S2S C3S S2S 63.9(6) 2_766 . ?
S2S C3S H3SA 109.7 . . ?
S2S C3S H3SA 74.1 2_766 . ?
S2S C3S H3SB 74.5 2_766 . ?
S2S C3S H3SB 109.9 . . ?
S2S C3S H3SC 172.7 2_766 . ?
S2S C3S H3SC 108.8 . . ?
H3SA C3S H3SB 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 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
O2 C2 C3 N4 179.7(3) . . . . ?
O2 C2 C3 C31 -0.1(4) . . . . ?
O39 N38 C37 C36 175.2(3) . . . . ?
O39 N38 C37 C38 -3.9(4) . . . . ?
O40 N38 C37 C36 -4.5(4) . . . . ?
O40 N38 C37 C38 176.4(3) . . . . ?
N1 C2 C3 N4 -0.2(4) . . . . ?
N1 C2 C3 C31 -179.9(3) . . . . ?
N4 C3 C31 N32 -84.6(4) . . . . ?
N4 C3 C31 C41 92.6(3) . . . . ?
N4 C4A C5 C6 178.8(3) . . . . ?
N4 C4A C8A N1 -0.3(4) . . . . ?
N4 C4A C8A C8 -179.2(3) . . . . ?
N32 N33 C34 C35 -6.0(5) . . . . ?
N32 N33 C34 C39 174.0(3) . . . . ?
N32 C31 C41 C42 -0.6(4) . . . . ?
N32 C31 C41 C46 178.8(3) . . . . ?
N33 N32 C31 C3 -2.8(4) . . . . ?
N33 N32 C31 C41 -179.9(2) . . . . ?
N33 C34 C35 C36 178.9(3) . . . . ?
N33 C34 C39 C38 -179.7(3) . . . . ?
N38 C37 C38 C39 178.3(3) . . . . ?
C2 N1 C8A C4A 0.5(4) . . . . ?
C2 N1 C8A C8 179.4(3) . . . . ?
C2 C3 C31 N32 95.2(3) . . . . ?
C2 C3 C31 C41 -87.7(3) . . . . ?
C3 N4 C4A C5 -179.2(3) . . . . ?
C3 N4 C4A C8A -0.1(4) . . . . ?
C3 C31 C41 C42 -177.9(3) . . . . ?
C3 C31 C41 C46 1.4(4) . . . . ?
C4A N4 C3 C2 0.4(4) . . . . ?
C4A N4 C3 C31 -179.9(2) . . . . ?
C4A C5 C6 C7 1.0(5) . . . . ?
C5 C4A C8A N1 178.8(3) . . . . ?
C5 C4A C8A C8 -0.2(4) . . . . ?
C5 C6 C7 C8 -1.3(5) . . . . ?
C6 C7 C8 C8A 0.9(5) . . . . ?
C7 C8 C8A N1 -179.0(3) . . . . ?
C7 C8 C8A C4A -0.1(4) . . . . ?
C8A N1 C2 O2 179.9(3) . . . . ?
C8A N1 C2 C3 -0.2(4) . . . . ?
C8A C4A C5 C6 -0.3(5) . . . . ?
C31 N32 N33 C34 174.8(3) . . . . ?
C31 C41 C42 C43 -179.7(3) . . . . ?
C31 C41 C46 C45 -179.6(3) . . . . ?
C34 C35 C36 C37 1.0(5) . . . . ?
C35 C34 C39 C38 0.4(5) . . . . ?
C35 C36 C37 N38 -179.0(3) . . . . ?
C35 C36 C37 C38 0.0(5) . . . . ?
C36 C37 C38 C39 -0.8(5) . . . . ?
C37 C38 C39 C34 0.6(5) . . . . ?
C39 C34 C35 C36 -1.2(5) . . . . ?
C41 C42 C43 C44 -0.9(5) . . . . ?
C42 C41 C46 C45 -0.2(4) . . . . ?
C42 C43 C44 C45 0.3(5) . . . . ?
C43 C44 C45 C46 0.4(5) . . . . ?
C44 C45 C46 C41 -0.5(5) . . . . ?
C46 C41 C42 C43 0.9(5) . . . . ?
O2S S2S C3S S2S -105.6(8) . . . 2_766 ?
C3S S2S C3S S2S 0.001(1) 2_766 . . 2_766 ?

_olex2_submission_special_instructions 'No special instructions were received'
