# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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 2059008'
loop_
_audit_author_name
_audit_author_address
'Zhiyuan Chen'
;Jiangxi Normal University
China
;
_audit_update_record             
;
2021-01-27 deposited with the CCDC.	2021-03-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H42 N2 O2 S2'
_chemical_formula_weight         863.05

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'

_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                   11.6422(5)
_cell_length_b                   10.9274(6)
_cell_length_c                   35.290(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.919(5)
_cell_angle_gamma                90
_cell_volume                     4473.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    14367
_cell_measurement_theta_min      3.5410
_cell_measurement_theta_max      27.9080

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_F_000             1808
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.270
_exptl_absorpt_coefficient_mu    0.166
_shelx_estimated_absorpt_T_min   0.952
_shelx_estimated_absorpt_T_max   0.956
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.52192
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42096
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         3.352
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7834
_reflns_number_gt                6448
_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       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0560P)²+2.1216P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7834
_refine_ls_number_parameters     577
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0526
_refine_ls_wR_factor_ref         0.1319
_refine_ls_wR_factor_gt          0.1259
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
C1 C 0.2475(2) 0.8270(2) 0.46805(8) 0.0575(7) Uani 1 1 d . . . . .
H1A H 0.1840 0.8113 0.4509 0.069 Uiso 1 1 calc R U . . .
C2 C 0.2432(3) 0.9186(3) 0.49497(9) 0.0669(8) Uani 1 1 d . . . . .
H2A H 0.1757 0.9634 0.4962 0.080 Uiso 1 1 calc R U . . .
C3 C 0.3381(3) 0.9443(3) 0.52005(9) 0.0645(8) Uani 1 1 d . . . . .
H3A H 0.3332 1.0056 0.5381 0.077 Uiso 1 1 calc R U . . .
C4 C 0.4388(3) 0.8810(2) 0.51875(7) 0.0540(7) Uani 1 1 d . . . . .
H4A H 0.5026 0.9000 0.5354 0.065 Uiso 1 1 calc R U . . .
C5 C 0.4448(2) 0.7873(2) 0.49203(7) 0.0442(6) Uani 1 1 d . . . . .
C6 C 0.3485(2) 0.7584(2) 0.46698(7) 0.0448(6) Uani 1 1 d . . . . .
C7 C 0.3835(2) 0.6636(2) 0.44090(7) 0.0416(5) Uani 1 1 d . . . . .
C8 C 0.5058(2) 0.6380(2) 0.45253(6) 0.0395(5) Uani 1 1 d . . . . .
C9 C 0.5408(2) 0.7106(2) 0.48306(6) 0.0419(5) Uani 1 1 d . . . . .
C10 C 0.6565(2) 0.7203(2) 0.50379(7) 0.0475(6) Uani 1 1 d . . . . .
C11 C 0.7542(2) 0.7369(2) 0.48458(8) 0.0551(7) Uani 1 1 d . . . . .
H11A H 0.7474 0.7368 0.4581 0.066 Uiso 1 1 calc R U . . .
C12 C 0.8610(3) 0.7535(3) 0.50364(12) 0.0762(9) Uani 1 1 d . . . . .
H12A H 0.9255 0.7637 0.4901 0.091 Uiso 1 1 calc R U . . .
C13 C 0.8721(4) 0.7549(3) 0.54227(13) 0.0916(12) Uani 1 1 d . . . . .
H13A H 0.9442 0.7674 0.5552 0.110 Uiso 1 1 calc R U . . .
C14 C 0.7773(4) 0.7379(3) 0.56238(10) 0.0904(12) Uani 1 1 d . . . . .
H14A H 0.7855 0.7383 0.5888 0.108 Uiso 1 1 calc R U . . .
C15 C 0.6694(3) 0.7201(3) 0.54321(8) 0.0676(8) Uani 1 1 d . . . . .
H15A H 0.6055 0.7079 0.5569 0.081 Uiso 1 1 calc R U . . .
C16 C 0.3151(2) 0.6161(2) 0.41091(7) 0.0443(6) Uani 1 1 d . . . . .
C17 C 0.1876(2) 0.6149(2) 0.41059(7) 0.0473(6) Uani 1 1 d . . . . .
C18 C 0.1350(2) 0.5644(3) 0.44080(8) 0.0564(7) Uani 1 1 d . . . . .
H18A H 0.1802 0.5357 0.4619 0.068 Uiso 1 1 calc R U . . .
C19 C 0.0166(3) 0.5562(3) 0.43982(10) 0.0707(8) Uani 1 1 d . . . . .
H19A H -0.0173 0.5207 0.4601 0.085 Uiso 1 1 calc R U . . .
C20 C -0.0508(3) 0.5996(3) 0.40959(11) 0.0752(9) Uani 1 1 d . . . . .
H20A H -0.1306 0.5947 0.4092 0.090 Uiso 1 1 calc R U . . .
C21 C -0.0014(3) 0.6506(3) 0.37963(11) 0.0803(10) Uani 1 1 d . . . . .
H21A H -0.0478 0.6806 0.3590 0.096 Uiso 1 1 calc R U . . .
C22 C 0.1183(2) 0.6579(3) 0.37979(8) 0.0642(8) Uani 1 1 d . . . . .
H22A H 0.1514 0.6918 0.3591 0.077 Uiso 1 1 calc R U . . .
C23 C 0.5130(2) 0.7430(2) 0.36819(8) 0.0580(7) Uani 1 1 d . . . . .
H23A H 0.5057 0.7739 0.3933 0.087 Uiso 1 1 calc R U . . .
H23B H 0.5913 0.7524 0.3620 0.087 Uiso 1 1 calc R U . . .
H23C H 0.4627 0.7878 0.3502 0.087 Uiso 1 1 calc R U . . .
C24 C 0.57528(19) 0.5393(2) 0.43716(6) 0.0390(5) Uani 1 1 d . . . . .
C25 C 0.5741(2) 0.5110(2) 0.39853(7) 0.0412(5) Uani 1 1 d . . . . .
C26 C 0.6417(2) 0.4190(2) 0.38459(8) 0.0514(6) Uani 1 1 d . . . . .
H26A H 0.6384 0.4032 0.3586 0.062 Uiso 1 1 calc R U . . .
C27 C 0.7132(2) 0.3523(2) 0.40953(8) 0.0567(7) Uani 1 1 d . . . . .
H27A H 0.7597 0.2913 0.4006 0.068 Uiso 1 1 calc R U . . .
C28 C 0.7156(2) 0.3763(2) 0.44808(8) 0.0532(6) Uani 1 1 d . . . . .
H28A H 0.7635 0.3305 0.4651 0.064 Uiso 1 1 calc R U . . .
C29 C 0.6480(2) 0.4673(2) 0.46167(7) 0.0449(6) Uani 1 1 d . . . . .
H29A H 0.6508 0.4810 0.4877 0.054 Uiso 1 1 calc R U . . .
C30 C 0.84714(19) 0.1140(2) 0.33745(6) 0.0380(5) Uani 1 1 d . . . . .
C31 C 0.9548(2) 0.0876(2) 0.35685(7) 0.0458(6) Uani 1 1 d . . . . .
H31A H 1.0219 0.1195 0.3483 0.055 Uiso 1 1 calc R U . . .
C32 C 0.9600(2) 0.0142(3) 0.38856(7) 0.0553(7) Uani 1 1 d . . . . .
H32A H 1.0313 -0.0026 0.4015 0.066 Uiso 1 1 calc R U . . .
C33 C 0.8611(2) -0.0354(3) 0.40173(8) 0.0601(7) Uani 1 1 d . . . . .
H33A H 0.8668 -0.0843 0.4234 0.072 Uiso 1 1 calc R U . . .
C34 C 0.7553(2) -0.0126(2) 0.38302(7) 0.0502(6) Uani 1 1 d . . . . .
H34A H 0.6893 -0.0473 0.3915 0.060 Uiso 1 1 calc R U . . .
C35 C 0.74757(19) 0.0628(2) 0.35117(6) 0.0380(5) Uani 1 1 d . . . . .
C36 C 0.64807(18) 0.0985(2) 0.32596(6) 0.0371(5) Uani 1 1 d . . . . .
C37 C 0.52834(19) 0.0621(2) 0.33198(7) 0.0397(5) Uani 1 1 d . . . . .
C38 C 0.4583(2) 0.0049(2) 0.30362(7) 0.0472(6) Uani 1 1 d . . . . .
H38A H 0.4858 -0.0088 0.2800 0.057 Uiso 1 1 calc R U . . .
C39 C 0.3481(2) -0.0319(3) 0.30989(8) 0.0592(7) Uani 1 1 d . . . . .
H39A H 0.3018 -0.0696 0.2905 0.071 Uiso 1 1 calc R U . . .
C40 C 0.3067(2) -0.0129(3) 0.34479(9) 0.0644(8) Uani 1 1 d . . . . .
H40A H 0.2325 -0.0379 0.3489 0.077 Uiso 1 1 calc R U . . .
C41 C 0.3742(2) 0.0424(3) 0.37332(9) 0.0623(8) Uani 1 1 d . . . . .
H41A H 0.3461 0.0546 0.3969 0.075 Uiso 1 1 calc R U . . .
C42 C 0.4849(2) 0.0806(2) 0.36714(7) 0.0521(6) Uani 1 1 d . . . . .
H42A H 0.5304 0.1188 0.3866 0.063 Uiso 1 1 calc R U . . .
C43 C 0.81174(18) 0.1777(2) 0.30180(6) 0.0363(5) Uani 1 1 d . . . . .
C44 C 0.88464(18) 0.2260(2) 0.27689(6) 0.0377(5) Uani 1 1 d . . . . .
C45 C 1.00416(19) 0.2632(2) 0.29010(7) 0.0411(5) Uani 1 1 d . . . . .
C46 C 1.0253(2) 0.3386(2) 0.32158(8) 0.0516(6) Uani 1 1 d . . . . .
H46A H 0.9641 0.3679 0.3343 0.062 Uiso 1 1 calc R U . . .
C47 C 1.1363(2) 0.3702(3) 0.33402(9) 0.0632(8) Uani 1 1 d . . . . .
H47A H 1.1501 0.4218 0.3549 0.076 Uiso 1 1 calc R U . . .
C48 C 1.2267(2) 0.3258(3) 0.31579(10) 0.0705(9) Uani 1 1 d . . . . .
H48A H 1.3019 0.3454 0.3248 0.085 Uiso 1 1 calc R U . . .
C49 C 1.2070(2) 0.2525(3) 0.28432(10) 0.0663(8) Uani 1 1 d . . . . .
H49A H 1.2689 0.2228 0.2721 0.080 Uiso 1 1 calc R U . . .
C50 C 1.0958(2) 0.2225(2) 0.27073(8) 0.0491(6) Uani 1 1 d . . . . .
H50A H 1.0825 0.1755 0.2488 0.059 Uiso 1 1 calc R U . . .
C51 C 0.68575(18) 0.1659(2) 0.29661(6) 0.0355(5) Uani 1 1 d . . . . .
C52 C 0.61112(17) 0.2389(2) 0.26883(6) 0.0354(5) Uani 1 1 d . . . . .
C53 C 0.63402(18) 0.2563(2) 0.23100(6) 0.0374(5) Uani 1 1 d . . . . .
C54 C 0.5709(2) 0.3357(2) 0.20652(7) 0.0449(6) Uani 1 1 d . . . . .
H54A H 0.5897 0.3464 0.1817 0.054 Uiso 1 1 calc R U . . .
C55 C 0.4804(2) 0.3977(2) 0.21976(7) 0.0487(6) Uani 1 1 d . . . . .
H55A H 0.4371 0.4513 0.2039 0.058 Uiso 1 1 calc R U . . .
C56 C 0.45363(19) 0.3807(2) 0.25649(7) 0.0462(6) Uani 1 1 d . . . . .
H56A H 0.3917 0.4229 0.2652 0.055 Uiso 1 1 calc R U . . .
C57 C 0.51722(18) 0.3020(2) 0.28073(7) 0.0406(5) Uani 1 1 d . . . . .
H57A H 0.4967 0.2911 0.3054 0.049 Uiso 1 1 calc R U . . .
C58 C 0.7479(2) 0.0318(2) 0.22113(7) 0.0512(6) Uani 1 1 d . . . . .
H58A H 0.7457 0.0140 0.2477 0.077 Uiso 1 1 calc R U . . .
H58B H 0.6789 0.0021 0.2074 0.077 Uiso 1 1 calc R U . . .
H58C H 0.8137 -0.0074 0.2118 0.077 Uiso 1 1 calc R U . . .
N1 N 0.35137(17) 0.5648(2) 0.37840(6) 0.0516(5) Uani 1 1 d . . . . .
N2 N 0.86356(16) 0.24587(19) 0.23845(5) 0.0449(5) Uani 1 1 d . . . . .
O1 O 0.48650(17) 0.54138(19) 0.32868(5) 0.0643(5) Uani 1 1 d . . . . .
O2 O 0.76134(14) 0.21547(19) 0.17472(5) 0.0570(5) Uani 1 1 d . . . . .
S1 S 0.47528(5) 0.58657(6) 0.36633(2) 0.04725(18) Uani 1 1 d . . . . .
S2 S 0.75810(5) 0.19086(6) 0.21476(2) 0.04152(16) Uani 1 1 d . . . . .


_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
C1 C2 1.384(4) . ?
C1 C6 1.398(3) . ?
C1 H1A 0.9300 . ?
C2 C3 1.384(4) . ?
C2 H2A 0.9300 . ?
C3 C4 1.366(4) . ?
C3 H3A 0.9300 . ?
C4 C5 1.398(3) . ?
C4 H4A 0.9300 . ?
C5 C6 1.403(3) . ?
C5 C9 1.453(3) . ?
C6 C7 1.467(3) . ?
C7 C16 1.372(3) . ?
C7 C8 1.474(3) . ?
C8 C9 1.371(3) . ?
C8 C24 1.479(3) . ?
C9 C10 1.481(3) . ?
C10 C15 1.386(4) . ?
C10 C11 1.386(4) . ?
C11 C12 1.374(4) . ?
C11 H11A 0.9300 . ?
C12 C13 1.358(5) . ?
C12 H12A 0.9300 . ?
C13 C14 1.375(6) . ?
C13 H13A 0.9300 . ?
C14 C15 1.389(5) . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9300 . ?
C16 N1 1.375(3) . ?
C16 C17 1.483(3) . ?
C17 C22 1.379(4) . ?
C17 C18 1.388(4) . ?
C18 C19 1.379(4) . ?
C18 H18A 0.9300 . ?
C19 C20 1.354(4) . ?
C19 H19A 0.9300 . ?
C20 C21 1.365(5) . ?
C20 H20A 0.9300 . ?
C21 C22 1.395(4) . ?
C21 H21A 0.9300 . ?
C22 H22A 0.9300 . ?
C23 S1 1.765(3) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.397(3) . ?
C24 C29 1.400(3) . ?
C25 C26 1.393(3) . ?
C25 S1 1.753(2) . ?
C26 C27 1.368(4) . ?
C26 H26A 0.9300 . ?
C27 C28 1.384(4) . ?
C27 H27A 0.9300 . ?
C28 C29 1.379(3) . ?
C28 H28A 0.9300 . ?
C29 H29A 0.9300 . ?
C30 C31 1.405(3) . ?
C30 C35 1.410(3) . ?
C30 C43 1.466(3) . ?
C31 C32 1.374(4) . ?
C31 H31A 0.9300 . ?
C32 C33 1.388(4) . ?
C32 H32A 0.9300 . ?
C33 C34 1.369(4) . ?
C33 H33A 0.9300 . ?
C34 C35 1.391(3) . ?
C34 H34A 0.9300 . ?
C35 C36 1.452(3) . ?
C36 C51 1.373(3) . ?
C36 C37 1.483(3) . ?
C37 C38 1.385(3) . ?
C37 C42 1.394(3) . ?
C38 C39 1.380(3) . ?
C38 H38A 0.9300 . ?
C39 C40 1.376(4) . ?
C39 H39A 0.9300 . ?
C40 C41 1.364(4) . ?
C40 H40A 0.9300 . ?
C41 C42 1.389(4) . ?
C41 H41A 0.9300 . ?
C42 H42A 0.9300 . ?
C43 C44 1.378(3) . ?
C43 C51 1.468(3) . ?
C44 N2 1.375(3) . ?
C44 C45 1.486(3) . ?
C45 C46 1.388(3) . ?
C45 C50 1.389(3) . ?
C46 C47 1.373(4) . ?
C46 H46A 0.9300 . ?
C47 C48 1.369(4) . ?
C47 H47A 0.9300 . ?
C48 C49 1.373(4) . ?
C48 H48A 0.9300 . ?
C49 C50 1.380(4) . ?
C49 H49A 0.9300 . ?
C50 H50A 0.9300 . ?
C51 C52 1.486(3) . ?
C52 C57 1.387(3) . ?
C52 C53 1.397(3) . ?
C53 C54 1.389(3) . ?
C53 S2 1.752(2) . ?
C54 C55 1.368(3) . ?
C54 H54A 0.9300 . ?
C55 C56 1.371(3) . ?
C55 H55A 0.9300 . ?
C56 C57 1.383(3) . ?
C56 H56A 0.9300 . ?
C57 H57A 0.9300 . ?
C58 S2 1.757(3) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
N1 S1 1.557(2) . ?
N2 S2 1.546(2) . ?
O1 S1 1.4337(18) . ?
O2 S2 1.4422(17) . ?

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 C1 C6 119.1(3) . . ?
C2 C1 H1A 120.5 . . ?
C6 C1 H1A 120.5 . . ?
C3 C2 C1 120.8(3) . . ?
C3 C2 H2A 119.6 . . ?
C1 C2 H2A 119.6 . . ?
C4 C3 C2 121.1(3) . . ?
C4 C3 H3A 119.5 . . ?
C2 C3 H3A 119.5 . . ?
C3 C4 C5 119.1(3) . . ?
C3 C4 H4A 120.4 . . ?
C5 C4 H4A 120.4 . . ?
C4 C5 C6 120.4(2) . . ?
C4 C5 C9 130.8(2) . . ?
C6 C5 C9 108.7(2) . . ?
C1 C6 C5 119.4(2) . . ?
C1 C6 C7 132.5(2) . . ?
C5 C6 C7 107.7(2) . . ?
C16 C7 C6 125.2(2) . . ?
C16 C7 C8 128.8(2) . . ?
C6 C7 C8 105.9(2) . . ?
C9 C8 C7 108.9(2) . . ?
C9 C8 C24 125.1(2) . . ?
C7 C8 C24 125.5(2) . . ?
C8 C9 C5 108.9(2) . . ?
C8 C9 C10 128.7(2) . . ?
C5 C9 C10 122.3(2) . . ?
C15 C10 C11 117.9(3) . . ?
C15 C10 C9 120.7(3) . . ?
C11 C10 C9 121.2(2) . . ?
C12 C11 C10 121.6(3) . . ?
C12 C11 H11A 119.2 . . ?
C10 C11 H11A 119.2 . . ?
C13 C12 C11 119.8(3) . . ?
C13 C12 H12A 120.1 . . ?
C11 C12 H12A 120.1 . . ?
C12 C13 C14 120.3(3) . . ?
C12 C13 H13A 119.8 . . ?
C14 C13 H13A 119.8 . . ?
C13 C14 C15 120.0(3) . . ?
C13 C14 H14A 120.0 . . ?
C15 C14 H14A 120.0 . . ?
C10 C15 C14 120.3(3) . . ?
C10 C15 H15A 119.9 . . ?
C14 C15 H15A 119.9 . . ?
C7 C16 N1 126.7(2) . . ?
C7 C16 C17 121.6(2) . . ?
N1 C16 C17 111.7(2) . . ?
C22 C17 C18 118.3(2) . . ?
C22 C17 C16 121.4(2) . . ?
C18 C17 C16 120.3(2) . . ?
C19 C18 C17 120.8(3) . . ?
C19 C18 H18A 119.6 . . ?
C17 C18 H18A 119.6 . . ?
C20 C19 C18 120.5(3) . . ?
C20 C19 H19A 119.8 . . ?
C18 C19 H19A 119.8 . . ?
C19 C20 C21 119.9(3) . . ?
C19 C20 H20A 120.0 . . ?
C21 C20 H20A 120.0 . . ?
C20 C21 C22 120.5(3) . . ?
C20 C21 H21A 119.8 . . ?
C22 C21 H21A 119.8 . . ?
C17 C22 C21 120.0(3) . . ?
C17 C22 H22A 120.0 . . ?
C21 C22 H22A 120.0 . . ?
S1 C23 H23A 109.5 . . ?
S1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
S1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C29 115.7(2) . . ?
C25 C24 C8 124.0(2) . . ?
C29 C24 C8 120.3(2) . . ?
C26 C25 C24 123.1(2) . . ?
C26 C25 S1 118.08(19) . . ?
C24 C25 S1 118.67(17) . . ?
C27 C26 C25 119.3(2) . . ?
C27 C26 H26A 120.4 . . ?
C25 C26 H26A 120.4 . . ?
C26 C27 C28 119.4(2) . . ?
C26 C27 H27A 120.3 . . ?
C28 C27 H27A 120.3 . . ?
C29 C28 C27 121.0(2) . . ?
C29 C28 H28A 119.5 . . ?
C27 C28 H28A 119.5 . . ?
C28 C29 C24 121.6(2) . . ?
C28 C29 H29A 119.2 . . ?
C24 C29 H29A 119.2 . . ?
C31 C30 C35 118.4(2) . . ?
C31 C30 C43 133.6(2) . . ?
C35 C30 C43 107.72(18) . . ?
C32 C31 C30 119.5(2) . . ?
C32 C31 H31A 120.2 . . ?
C30 C31 H31A 120.2 . . ?
C31 C32 C33 121.3(2) . . ?
C31 C32 H32A 119.3 . . ?
C33 C32 H32A 119.3 . . ?
C34 C33 C32 120.4(2) . . ?
C34 C33 H33A 119.8 . . ?
C32 C33 H33A 119.8 . . ?
C33 C34 C35 119.4(2) . . ?
C33 C34 H34A 120.3 . . ?
C35 C34 H34A 120.3 . . ?
C34 C35 C30 121.0(2) . . ?
C34 C35 C36 130.4(2) . . ?
C30 C35 C36 108.60(19) . . ?
C51 C36 C35 108.46(19) . . ?
C51 C36 C37 128.1(2) . . ?
C35 C36 C37 123.4(2) . . ?
C38 C37 C42 118.2(2) . . ?
C38 C37 C36 121.4(2) . . ?
C42 C37 C36 120.4(2) . . ?
C39 C38 C37 120.9(2) . . ?
C39 C38 H38A 119.6 . . ?
C37 C38 H38A 119.6 . . ?
C40 C39 C38 120.1(3) . . ?
C40 C39 H39A 120.0 . . ?
C38 C39 H39A 120.0 . . ?
C41 C40 C39 120.2(2) . . ?
C41 C40 H40A 119.9 . . ?
C39 C40 H40A 119.9 . . ?
C40 C41 C42 120.0(3) . . ?
C40 C41 H41A 120.0 . . ?
C42 C41 H41A 120.0 . . ?
C41 C42 C37 120.6(2) . . ?
C41 C42 H42A 119.7 . . ?
C37 C42 H42A 119.7 . . ?
C44 C43 C30 125.9(2) . . ?
C44 C43 C51 128.1(2) . . ?
C30 C43 C51 105.65(18) . . ?
N2 C44 C43 128.5(2) . . ?
N2 C44 C45 110.46(19) . . ?
C43 C44 C45 121.1(2) . . ?
C46 C45 C50 119.6(2) . . ?
C46 C45 C44 120.7(2) . . ?
C50 C45 C44 119.8(2) . . ?
C47 C46 C45 120.1(3) . . ?
C47 C46 H46A 119.9 . . ?
C45 C46 H46A 119.9 . . ?
C46 C47 C48 120.1(3) . . ?
C46 C47 H47A 119.9 . . ?
C48 C47 H47A 119.9 . . ?
C47 C48 C49 120.3(3) . . ?
C47 C48 H48A 119.8 . . ?
C49 C48 H48A 119.8 . . ?
C48 C49 C50 120.5(3) . . ?
C48 C49 H49A 119.8 . . ?
C50 C49 H49A 119.8 . . ?
C49 C50 C45 119.3(3) . . ?
C49 C50 H50A 120.3 . . ?
C45 C50 H50A 120.3 . . ?
C36 C51 C43 109.49(19) . . ?
C36 C51 C52 125.39(19) . . ?
C43 C51 C52 123.81(19) . . ?
C57 C52 C53 116.2(2) . . ?
C57 C52 C51 119.9(2) . . ?
C53 C52 C51 123.71(19) . . ?
C54 C53 C52 123.0(2) . . ?
C54 C53 S2 117.31(17) . . ?
C52 C53 S2 119.18(16) . . ?
C55 C54 C53 118.6(2) . . ?
C55 C54 H54A 120.7 . . ?
C53 C54 H54A 120.7 . . ?
C54 C55 C56 120.0(2) . . ?
C54 C55 H55A 120.0 . . ?
C56 C55 H55A 120.0 . . ?
C55 C56 C57 121.0(2) . . ?
C55 C56 H56A 119.5 . . ?
C57 C56 H56A 119.5 . . ?
C56 C57 C52 121.1(2) . . ?
C56 C57 H57A 119.5 . . ?
C52 C57 H57A 119.5 . . ?
S2 C58 H58A 109.5 . . ?
S2 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
S2 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C16 N1 S1 121.62(17) . . ?
C44 N2 S2 122.56(16) . . ?
O1 S1 N1 111.17(11) . . ?
O1 S1 C25 109.37(11) . . ?
N1 S1 C25 108.82(11) . . ?
O1 S1 C23 109.03(13) . . ?
N1 S1 C23 111.80(13) . . ?
C25 S1 C23 106.53(13) . . ?
O2 S2 N2 111.76(11) . . ?
O2 S2 C53 109.63(10) . . ?
N2 S2 C53 107.65(11) . . ?
O2 S2 C58 108.50(12) . . ?
N2 S2 C58 111.98(12) . . ?
C53 S2 C58 107.19(12) . . ?

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
C6 C1 C2 C3 1.4(4) . . . . ?
C1 C2 C3 C4 0.6(5) . . . . ?
C2 C3 C4 C5 -1.2(4) . . . . ?
C3 C4 C5 C6 -0.2(4) . . . . ?
C3 C4 C5 C9 176.3(2) . . . . ?
C2 C1 C6 C5 -2.8(4) . . . . ?
C2 C1 C6 C7 -174.7(3) . . . . ?
C4 C5 C6 C1 2.2(4) . . . . ?
C9 C5 C6 C1 -175.0(2) . . . . ?
C4 C5 C6 C7 176.0(2) . . . . ?
C9 C5 C6 C7 -1.2(3) . . . . ?
C1 C6 C7 C16 -3.6(4) . . . . ?
C5 C6 C7 C16 -176.3(2) . . . . ?
C1 C6 C7 C8 173.2(3) . . . . ?
C5 C6 C7 C8 0.6(3) . . . . ?
C16 C7 C8 C9 177.0(2) . . . . ?
C6 C7 C8 C9 0.4(3) . . . . ?
C16 C7 C8 C24 -10.3(4) . . . . ?
C6 C7 C8 C24 173.0(2) . . . . ?
C7 C8 C9 C5 -1.1(3) . . . . ?
C24 C8 C9 C5 -173.8(2) . . . . ?
C7 C8 C9 C10 -177.9(2) . . . . ?
C24 C8 C9 C10 9.4(4) . . . . ?
C4 C5 C9 C8 -175.3(2) . . . . ?
C6 C5 C9 C8 1.5(3) . . . . ?
C4 C5 C9 C10 1.7(4) . . . . ?
C6 C5 C9 C10 178.6(2) . . . . ?
C8 C9 C10 C15 -134.1(3) . . . . ?
C5 C9 C10 C15 49.4(3) . . . . ?
C8 C9 C10 C11 49.6(4) . . . . ?
C5 C9 C10 C11 -126.8(3) . . . . ?
C15 C10 C11 C12 -0.4(4) . . . . ?
C9 C10 C11 C12 176.0(2) . . . . ?
C10 C11 C12 C13 -0.6(5) . . . . ?
C11 C12 C13 C14 1.0(5) . . . . ?
C12 C13 C14 C15 -0.5(6) . . . . ?
C11 C10 C15 C14 0.9(4) . . . . ?
C9 C10 C15 C14 -175.4(3) . . . . ?
C13 C14 C15 C10 -0.5(5) . . . . ?
C6 C7 C16 N1 153.9(2) . . . . ?
C8 C7 C16 N1 -22.2(4) . . . . ?
C6 C7 C16 C17 -26.2(4) . . . . ?
C8 C7 C16 C17 157.7(2) . . . . ?
C7 C16 C17 C22 130.1(3) . . . . ?
N1 C16 C17 C22 -50.0(3) . . . . ?
C7 C16 C17 C18 -53.2(3) . . . . ?
N1 C16 C17 C18 126.7(3) . . . . ?
C22 C17 C18 C19 0.7(4) . . . . ?
C16 C17 C18 C19 -176.1(3) . . . . ?
C17 C18 C19 C20 -1.3(5) . . . . ?
C18 C19 C20 C21 0.8(5) . . . . ?
C19 C20 C21 C22 0.3(5) . . . . ?
C18 C17 C22 C21 0.4(4) . . . . ?
C16 C17 C22 C21 177.1(3) . . . . ?
C20 C21 C22 C17 -0.8(5) . . . . ?
C9 C8 C24 C25 -144.3(2) . . . . ?
C7 C8 C24 C25 44.2(3) . . . . ?
C9 C8 C24 C29 35.7(3) . . . . ?
C7 C8 C24 C29 -135.8(2) . . . . ?
C29 C24 C25 C26 -1.2(3) . . . . ?
C8 C24 C25 C26 178.8(2) . . . . ?
C29 C24 C25 S1 173.89(17) . . . . ?
C8 C24 C25 S1 -6.1(3) . . . . ?
C24 C25 C26 C27 0.1(4) . . . . ?
S1 C25 C26 C27 -175.0(2) . . . . ?
C25 C26 C27 C28 0.9(4) . . . . ?
C26 C27 C28 C29 -0.6(4) . . . . ?
C27 C28 C29 C24 -0.6(4) . . . . ?
C25 C24 C29 C28 1.4(3) . . . . ?
C8 C24 C29 C28 -178.6(2) . . . . ?
C35 C30 C31 C32 -0.6(3) . . . . ?
C43 C30 C31 C32 -173.5(2) . . . . ?
C30 C31 C32 C33 0.6(4) . . . . ?
C31 C32 C33 C34 0.5(4) . . . . ?
C32 C33 C34 C35 -1.4(4) . . . . ?
C33 C34 C35 C30 1.3(4) . . . . ?
C33 C34 C35 C36 178.1(2) . . . . ?
C31 C30 C35 C34 -0.3(3) . . . . ?
C43 C30 C35 C34 174.3(2) . . . . ?
C31 C30 C35 C36 -177.8(2) . . . . ?
C43 C30 C35 C36 -3.2(2) . . . . ?
C34 C35 C36 C51 -174.8(2) . . . . ?
C30 C35 C36 C51 2.4(3) . . . . ?
C34 C35 C36 C37 3.6(4) . . . . ?
C30 C35 C36 C37 -179.3(2) . . . . ?
C51 C36 C37 C38 51.5(3) . . . . ?
C35 C36 C37 C38 -126.6(2) . . . . ?
C51 C36 C37 C42 -131.0(3) . . . . ?
C35 C36 C37 C42 51.0(3) . . . . ?
C42 C37 C38 C39 0.5(4) . . . . ?
C36 C37 C38 C39 178.0(2) . . . . ?
C37 C38 C39 C40 -0.5(4) . . . . ?
C38 C39 C40 C41 0.0(5) . . . . ?
C39 C40 C41 C42 0.4(5) . . . . ?
C40 C41 C42 C37 -0.5(4) . . . . ?
C38 C37 C42 C41 0.0(4) . . . . ?
C36 C37 C42 C41 -177.6(2) . . . . ?
C31 C30 C43 C44 2.5(4) . . . . ?
C35 C30 C43 C44 -170.9(2) . . . . ?
C31 C30 C43 C51 176.2(2) . . . . ?
C35 C30 C43 C51 2.8(2) . . . . ?
C30 C43 C44 N2 154.1(2) . . . . ?
C51 C43 C44 N2 -18.2(4) . . . . ?
C30 C43 C44 C45 -25.0(3) . . . . ?
C51 C43 C44 C45 162.7(2) . . . . ?
N2 C44 C45 C46 130.4(2) . . . . ?
C43 C44 C45 C46 -50.4(3) . . . . ?
N2 C44 C45 C50 -49.4(3) . . . . ?
C43 C44 C45 C50 129.8(2) . . . . ?
C50 C45 C46 C47 -1.6(4) . . . . ?
C44 C45 C46 C47 178.6(2) . . . . ?
C45 C46 C47 C48 -1.0(4) . . . . ?
C46 C47 C48 C49 1.9(5) . . . . ?
C47 C48 C49 C50 -0.1(5) . . . . ?
C48 C49 C50 C45 -2.6(4) . . . . ?
C46 C45 C50 C49 3.4(4) . . . . ?
C44 C45 C50 C49 -176.8(2) . . . . ?
C35 C36 C51 C43 -0.6(2) . . . . ?
C37 C36 C51 C43 -178.8(2) . . . . ?
C35 C36 C51 C52 -167.8(2) . . . . ?
C37 C36 C51 C52 13.9(4) . . . . ?
C44 C43 C51 C36 172.2(2) . . . . ?
C30 C43 C51 C36 -1.3(2) . . . . ?
C44 C43 C51 C52 -20.3(4) . . . . ?
C30 C43 C51 C52 166.2(2) . . . . ?
C36 C51 C52 C57 37.3(3) . . . . ?
C43 C51 C52 C57 -128.2(2) . . . . ?
C36 C51 C52 C53 -147.5(2) . . . . ?
C43 C51 C52 C53 46.9(3) . . . . ?
C57 C52 C53 C54 2.7(3) . . . . ?
C51 C52 C53 C54 -172.6(2) . . . . ?
C57 C52 C53 S2 174.49(16) . . . . ?
C51 C52 C53 S2 -0.8(3) . . . . ?
C52 C53 C54 C55 -1.5(3) . . . . ?
S2 C53 C54 C55 -173.46(18) . . . . ?
C53 C54 C55 C56 -0.1(4) . . . . ?
C54 C55 C56 C57 0.4(4) . . . . ?
C55 C56 C57 C52 0.9(4) . . . . ?
C53 C52 C57 C56 -2.4(3) . . . . ?
C51 C52 C57 C56 173.1(2) . . . . ?
C7 C16 N1 S1 -17.4(4) . . . . ?
C17 C16 N1 S1 162.68(18) . . . . ?
C43 C44 N2 S2 -13.1(3) . . . . ?
C45 C44 N2 S2 166.13(17) . . . . ?
C16 N1 S1 O1 -170.3(2) . . . . ?
C16 N1 S1 C25 69.2(2) . . . . ?
C16 N1 S1 C23 -48.2(2) . . . . ?
C26 C25 S1 O1 -3.0(2) . . . . ?
C24 C25 S1 O1 -178.31(18) . . . . ?
C26 C25 S1 N1 118.6(2) . . . . ?
C24 C25 S1 N1 -56.7(2) . . . . ?
C26 C25 S1 C23 -120.7(2) . . . . ?
C24 C25 S1 C23 64.0(2) . . . . ?
C44 N2 S2 O2 -174.53(18) . . . . ?
C44 N2 S2 C53 65.0(2) . . . . ?
C44 N2 S2 C58 -52.5(2) . . . . ?
C54 C53 S2 O2 -10.5(2) . . . . ?
C52 C53 S2 O2 177.26(17) . . . . ?
C54 C53 S2 N2 111.30(19) . . . . ?
C52 C53 S2 N2 -61.0(2) . . . . ?
C54 C53 S2 C58 -128.06(19) . . . . ?
C52 C53 S2 C58 59.7(2) . . . . ?

_refine_diff_density_max         0.272
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.040



