# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 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_ydkr
_database_code_depnum_ccdc_archive 'CCDC 2002881'
loop_
_audit_author_name
_audit_author_address
'Yasunori Matsui'
;Osaka Prefecture University
Japan
;
_audit_update_record             
;
2020-05-09 deposited with the CCDC.	2022-01-10 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97
_chemical_name_common            2Cz2SB
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C50 H44 N2 O4 S2'
_chemical_formula_sum            'C50 H44 N2 O4 S2'
_chemical_formula_weight         800.99
_chemical_absolute_configuration ?
_chemical_melting_point          512
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'

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_length_a                   10.6264(8)
_cell_length_b                   13.5683(12)
_cell_length_c                   14.6053(13)
_cell_angle_alpha                86.590(3)
_cell_angle_beta                 87.124(2)
_cell_angle_gamma                78.622(2)
_cell_volume                     2059.2(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9151
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      3.05
_exptl_absorpt_coefficient_mu    0.178
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.80
_exptl_crystal_size_min          0.50
_exptl_special_details           
;
 ?
;
_diffrn_reflns_av_R_equivalents  0.0723
_diffrn_reflns_av_sigmaI/netI    0.1015
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19426
_diffrn_reflns_theta_full        27.42
_diffrn_reflns_theta_max         27.42
_diffrn_reflns_theta_min         3.05
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Rigaku R-axis Rapid'
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  ?
_diffrn_radiation_source         ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                5586
_reflns_number_total             9151
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
_computing_publication_material  
;
Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    ?
_refine_diff_density_max         0.708
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       0.003(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    ?
_refine_ls_matrix_type           full
_refine_ls_number_parameters     530
_refine_ls_number_reflns         9151
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1102
_refine_ls_R_factor_gt           0.0728
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1405P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2052
_refine_ls_wR_factor_ref         0.2440
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S -0.03563(7) -0.36548(6) 0.81426(5) 0.0490(2) Uani 1 1 d . . .
O3 O -0.1675(2) -0.36003(19) 0.79510(15) 0.0636(6) Uani 1 1 d . . .
O5 O 0.0121(2) -0.27528(17) 0.82338(16) 0.0623(6) Uani 1 1 d . . .
N1 N 0.2227(2) -0.43716(19) 0.92240(16) 0.0458(6) Uani 1 1 d . . .
C6 C 0.3184(3) -0.5906(2) 0.8351(2) 0.0557(8) Uani 1 1 d . . .
H4 H 0.2448 -0.6183 0.8395 0.067 Uiso 1 1 calc R . .
C7 C 0.4332(3) -0.4597(2) 0.8714(2) 0.0502(7) Uani 1 1 d . . .
C8 C 0.0594(3) -0.4370(2) 0.7302(2) 0.0495(7) Uani 1 1 d . . .
C14 C -0.1162(3) -0.4745(2) 0.9585(2) 0.0458(7) Uani 1 1 d . . .
H9 H -0.1944 -0.4571 0.9300 0.055 Uiso 1 1 calc R . .
C18 C 0.3222(3) -0.5016(2) 0.8741(2) 0.0464(7) Uani 1 1 d . . .
C20 C -0.0102(3) -0.4416(2) 0.91863(19) 0.0432(6) Uani 1 1 d . . .
C21 C 0.1087(2) -0.4672(2) 0.95994(19) 0.0421(6) Uani 1 1 d . . .
C23 C 0.0377(3) -0.5320(3) 0.7134(2) 0.0604(8) Uani 1 1 d . . .
H12 H -0.0222 -0.5602 0.7493 0.072 Uiso 1 1 calc R . .
C25 C 0.2188(3) -0.2854(2) 1.0142(2) 0.0554(8) Uani 1 1 d . . .
H8 H 0.1333 -0.2787 1.0345 0.067 Uiso 1 1 calc R . .
C31 C 0.1956(4) -0.5438(3) 0.5869(2) 0.0624(9) Uani 1 1 d . . .
C32 C 0.2171(4) -0.4501(3) 0.6079(3) 0.0719(10) Uani 1 1 d . . .
H11 H 0.2781 -0.4220 0.5732 0.086 Uiso 1 1 calc R . .
C34 C 0.2954(4) -0.2200(3) 1.0393(2) 0.0654(9) Uani 1 1 d . . .
H7 H 0.2601 -0.1683 1.0774 0.079 Uiso 1 1 calc R . .
C35 C 0.4796(3) -0.3042(3) 0.9512(2) 0.0594(9) Uani 1 1 d . . .
H5 H 0.5644 -0.3091 0.9298 0.071 Uiso 1 1 calc R . .
C36 C 0.4280(4) -0.6368(3) 0.7893(3) 0.0733(10) Uani 1 1 d . . .
H3 H 0.4287 -0.6970 0.7619 0.088 Uiso 1 1 calc R . .
C38 C 0.5425(3) -0.5082(3) 0.8230(3) 0.0684(10) Uani 1 1 d . . .
H1 H 0.6167 -0.4813 0.8183 0.082 Uiso 1 1 calc R . .
C40 C 0.1068(4) -0.5843(3) 0.6422(3) 0.0652(9) Uani 1 1 d . . .
H13 H 0.0931 -0.6482 0.6313 0.078 Uiso 1 1 calc R . .
C41 C 0.5383(4) -0.5954(3) 0.7829(3) 0.0811(12) Uani 1 1 d . . .
H2 H 0.6106 -0.6281 0.7505 0.097 Uiso 1 1 calc R . .
C42 C 0.4229(3) -0.2297(3) 1.0092(3) 0.0660(9) Uani 1 1 d . . .
H6 H 0.4712 -0.1852 1.0284 0.079 Uiso 1 1 calc R . .
C43 C 0.1502(4) -0.3974(3) 0.6793(2) 0.0633(9) Uani 1 1 d . . .
H10 H 0.1671 -0.3351 0.6924 0.076 Uiso 1 1 calc R . .
C45 C 0.2676(4) -0.6002(3) 0.5075(3) 0.0810(12) Uani 1 1 d . . .
C48 C 0.2923(11) -0.5319(6) 0.4289(4) 0.218(5) Uani 1 1 d . . .
H20 H 0.3559 -0.4949 0.4444 0.327 Uiso 1 1 calc R . .
H21 H 0.2142 -0.4857 0.4146 0.327 Uiso 1 1 calc R . .
H22 H 0.3230 -0.5706 0.3765 0.327 Uiso 1 1 calc R . .
C50 C 0.3774(10) -0.6701(9) 0.5374(5) 0.306(9) Uani 1 1 d . . .
H17 H 0.4159 -0.6421 0.5853 0.459 Uiso 1 1 calc R . .
H18 H 0.4383 -0.6840 0.4868 0.459 Uiso 1 1 calc R . .
H19 H 0.3522 -0.7313 0.5604 0.459 Uiso 1 1 calc R . .
C51 C 0.1751(8) -0.6550(8) 0.4620(6) 0.208(5) Uani 1 1 d . . .
H14 H 0.1797 -0.6420 0.3967 0.313 Uiso 1 1 calc R . .
H15 H 0.0889 -0.6311 0.4851 0.313 Uiso 1 1 calc R . .
H16 H 0.1990 -0.7261 0.4759 0.313 Uiso 1 1 calc R . .
C52 C 0.2765(3) -0.3606(2) 0.9576(2) 0.0457(7) Uani 1 1 d . . .
C53 C 0.4055(3) -0.3722(2) 0.9256(2) 0.0484(7) Uani 1 1 d . . .
S2 S 0.17310(7) 0.16238(6) 0.94304(5) 0.0468(2) Uani 1 1 d . . .
O1 O 0.0987(2) 0.24691(16) 0.89338(17) 0.0597(6) Uani 1 1 d . . .
O2 O 0.2279(2) 0.17822(19) 1.02770(15) 0.0615(6) Uani 1 1 d . . .
N2 N 0.0692(2) 0.02124(19) 0.81026(15) 0.0449(6) Uani 1 1 d . . .
C3 C 0.4094(3) 0.0867(2) 0.7245(2) 0.0530(7) Uani 1 1 d . . .
H35 H 0.4152 0.1071 0.6627 0.064 Uiso 1 1 calc R . .
C4 C 0.0094(3) 0.0943(2) 0.7457(2) 0.0472(7) Uani 1 1 d . . .
C5 C 0.0731(3) 0.0708(2) 0.97104(18) 0.0421(6) Uani 1 1 d . . .
C9 C 0.0377(3) 0.0593(2) 1.06366(19) 0.0435(6) Uani 1 1 d . . .
H23 H 0.0632 0.0995 1.1058 0.052 Uiso 1 1 calc R . .
C10 C 0.4917(3) -0.0199(3) 0.8518(2) 0.0552(8) Uani 1 1 d . . .
H33 H 0.5532 -0.0717 0.8768 0.066 Uiso 1 1 calc R . .
C11 C 0.2974(3) 0.1022(2) 0.87012(19) 0.0432(6) Uani 1 1 d . . .
C12 C 0.1503(3) -0.0553(2) 0.76249(18) 0.0443(6) Uani 1 1 d . . .
C13 C 0.2319(3) -0.1392(2) 0.7962(2) 0.0516(7) Uani 1 1 d . . .
H24 H 0.2368 -0.1548 0.8589 0.062 Uiso 1 1 calc R . .
C15 C 0.3050(3) 0.1328(2) 0.7787(2) 0.0505(7) Uani 1 1 d . . .
H34 H 0.2419 0.1832 0.7536 0.061 Uiso 1 1 calc R . .
C16 C 0.2186(3) -0.0934(3) 0.6055(2) 0.0568(8) Uani 1 1 d . . .
H27 H 0.2133 -0.0792 0.5425 0.068 Uiso 1 1 calc R . .
C17 C 0.1432(3) -0.0295(2) 0.66720(19) 0.0484(7) Uani 1 1 d . . .
C19 C 0.0533(3) 0.0642(2) 0.6572(2) 0.0513(7) Uani 1 1 d . . .
C24 C 0.0356(3) 0.0120(2) 0.90611(19) 0.0436(6) Uani 1 1 d . . .
C26 C 0.3070(3) -0.2000(3) 0.7330(2) 0.0609(8) Uani 1 1 d . . .
H25 H 0.3632 -0.2575 0.7539 0.073 Uiso 1 1 calc R . .
C27 C 0.5050(3) 0.0109(2) 0.7600(2) 0.0473(7) Uani 1 1 d . . .
C28 C 0.0067(4) 0.1253(3) 0.5806(2) 0.0654(9) Uani 1 1 d . . .
H28 H 0.0347 0.1064 0.5217 0.078 Uiso 1 1 calc R . .
C29 C 0.6220(3) -0.0355(3) 0.7015(2) 0.0629(9) Uani 1 1 d . . .
C30 C 0.3001(3) -0.1768(3) 0.6387(2) 0.0648(9) Uani 1 1 d . . .
H26 H 0.3518 -0.2189 0.5981 0.078 Uiso 1 1 calc R . .
C33 C 0.3892(3) 0.0246(2) 0.9068(2) 0.0528(7) Uani 1 1 d . . .
H32 H 0.3817 0.0028 0.9680 0.063 Uiso 1 1 calc R . .
C37 C -0.0774(3) 0.1829(3) 0.7587(2) 0.0583(8) Uani 1 1 d . . .
H31 H -0.1063 0.2023 0.8173 0.070 Uiso 1 1 calc R . .
C39 C -0.1206(4) 0.2424(3) 0.6810(3) 0.0710(10) Uani 1 1 d . . .
H30 H -0.1777 0.3032 0.6878 0.085 Uiso 1 1 calc R . .
C44 C -0.0790(4) 0.2118(3) 0.5929(3) 0.0773(11) Uani 1 1 d . . .
H29 H -0.1108 0.2516 0.5420 0.093 Uiso 1 1 calc R . .
C46 C 0.5970(6) -0.0298(5) 0.6022(3) 0.138(3) Uani 1 1 d . . .
H42 H 0.6019 0.0362 0.5765 0.206 Uiso 1 1 calc R . .
H43 H 0.5129 -0.0430 0.5940 0.206 Uiso 1 1 calc R . .
H44 H 0.6601 -0.0790 0.5717 0.206 Uiso 1 1 calc R . .
C47 C 0.6602(7) -0.1491(5) 0.7246(5) 0.159(3) Uani 1 1 d . . .
H36 H 0.7305 -0.1778 0.6845 0.239 Uiso 1 1 calc R . .
H37 H 0.5882 -0.1805 0.7168 0.239 Uiso 1 1 calc R . .
H38 H 0.6857 -0.1602 0.7871 0.239 Uiso 1 1 calc R . .
C49 C 0.7297(6) 0.0077(9) 0.7249(7) 0.275(7) Uani 1 1 d . . .
H39 H 0.7433 0.0583 0.6787 0.412 Uiso 1 1 calc R . .
H40 H 0.8054 -0.0442 0.7282 0.412 Uiso 1 1 calc R . .
H41 H 0.7117 0.0376 0.7832 0.412 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 O3 1.429(2) . ?
S1 O5 1.430(2) . ?
C6 H4 0.9300 . ?
C6 C18 1.375(4) . ?
C7 C18 1.405(4) . ?
C7 C53 1.440(5) . ?
C8 S1 1.761(3) . ?
C14 H9 0.9300 . ?
C14 C20 1.381(4) . ?
C14 C21 1.387(4) 2_547 ?
C18 N1 1.420(4) . ?
C20 S1 1.791(3) . ?
C21 N1 1.426(3) . ?
C21 C14 1.387(4) 2_547 ?
C21 C20 1.400(4) . ?
C23 C8 1.392(4) . ?
C23 H12 0.9300 . ?
C23 C40 1.389(5) . ?
C25 H8 0.9300 . ?
C25 C52 1.379(4) . ?
C31 C45 1.517(5) . ?
C32 C31 1.389(5) . ?
C32 H11 0.9300 . ?
C34 C25 1.392(5) . ?
C34 H7 0.9300 . ?
C35 H5 0.9300 . ?
C35 C42 1.383(5) . ?
C35 C53 1.402(4) . ?
C36 C6 1.371(5) . ?
C36 H3 0.9300 . ?
C38 C7 1.397(5) . ?
C38 H1 0.9300 . ?
C38 C41 1.361(6) . ?
C40 C31 1.387(5) . ?
C40 H13 0.9300 . ?
C41 C36 1.393(6) . ?
C41 H2 0.9300 . ?
C42 C34 1.386(5) . ?
C42 H6 0.9300 . ?
C43 C8 1.363(5) . ?
C43 C32 1.384(5) . ?
C43 H10 0.9300 . ?
C48 C45 1.479(8) . ?
C48 H20 0.9600 . ?
C48 H21 0.9600 . ?
C48 H22 0.9600 . ?
C50 C45 1.420(7) . ?
C50 H17 0.9600 . ?
C50 H18 0.9600 . ?
C50 H19 0.9600 . ?
C51 C45 1.540(8) . ?
C51 H14 0.9600 . ?
C51 H15 0.9600 . ?
C51 H16 0.9600 . ?
C52 N1 1.414(4) . ?
C53 C52 1.408(4) . ?
S2 O1 1.438(2) . ?
S2 O2 1.438(2) . ?
C3 H35 0.9300 . ?
C3 C27 1.392(4) . ?
C4 N2 1.406(4) . ?
C4 C19 1.408(4) . ?
C5 S2 1.805(3) . ?
C5 C24 1.396(4) . ?
C9 C5 1.394(4) . ?
C9 H23 0.9300 . ?
C9 C24 1.396(4) 2_557 ?
C10 H33 0.9300 . ?
C10 C27 1.389(4) . ?
C11 S2 1.756(3) . ?
C12 N2 1.407(4) . ?
C13 C12 1.370(4) . ?
C13 H24 0.9300 . ?
C13 C26 1.387(5) . ?
C15 C3 1.395(4) . ?
C15 C11 1.378(4) . ?
C15 H34 0.9300 . ?
C16 H27 0.9300 . ?
C16 C17 1.397(4) . ?
C17 C12 1.417(4) . ?
C17 C19 1.437(5) . ?
C24 N2 1.432(3) . ?
C24 C9 1.396(4) 2_557 ?
C26 H25 0.9300 . ?
C26 C30 1.397(5) . ?
C27 C29 1.524(4) . ?
C28 C19 1.402(4) . ?
C28 H28 0.9300 . ?
C28 C44 1.351(6) . ?
C30 C16 1.362(5) . ?
C30 H26 0.9300 . ?
C33 C10 1.381(4) . ?
C33 C11 1.388(4) . ?
C33 H32 0.9300 . ?
C37 C4 1.380(4) . ?
C37 H31 0.9300 . ?
C39 C37 1.395(5) . ?
C39 H30 0.9300 . ?
C44 C39 1.399(6) . ?
C44 H29 0.9300 . ?
C46 C29 1.482(6) . ?
C46 H42 0.9600 . ?
C46 H43 0.9600 . ?
C46 H44 0.9600 . ?
C47 C29 1.537(7) . ?
C47 H36 0.9600 . ?
C47 H37 0.9600 . ?
C47 H38 0.9600 . ?
C49 C29 1.448(6) . ?
C49 H39 0.9600 . ?
C49 H40 0.9600 . ?
C49 H41 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
O3 S1 O5 120.10(15) . . ?
O3 S1 C8 107.99(14) . . ?
O3 S1 C20 105.37(14) . . ?
O5 S1 C8 108.87(15) . . ?
O5 S1 C20 108.65(13) . . ?
C8 S1 C20 104.80(14) . . ?
C18 N1 C21 123.8(2) . . ?
C52 N1 C18 107.7(2) . . ?
C52 N1 C21 123.8(2) . . ?
C18 C6 H4 121.5 . . ?
C36 C6 H4 121.5 . . ?
C36 C6 C18 117.0(3) . . ?
C18 C7 C53 107.6(3) . . ?
C38 C7 C18 118.4(3) . . ?
C38 C7 C53 134.0(3) . . ?
C23 C8 S1 119.8(2) . . ?
C43 C8 S1 119.8(3) . . ?
C43 C8 C23 120.3(3) . . ?
C20 C14 H9 119.2 . . ?
C20 C14 C21 121.5(3) . 2_547 ?
C21 C14 H9 119.2 2_547 . ?
C6 C18 N1 128.8(3) . . ?
C6 C18 C7 122.9(3) . . ?
C7 C18 N1 108.4(3) . . ?
C14 C20 S1 116.3(2) . . ?
C14 C20 C21 120.3(3) . . ?
C21 C20 S1 123.4(2) . . ?
C14 C21 N1 118.3(2) 2_547 . ?
C14 C21 C20 118.1(3) 2_547 . ?
C20 C21 N1 123.6(3) . . ?
C8 C23 H12 120.5 . . ?
C40 C23 C8 119.1(3) . . ?
C40 C23 H12 120.5 . . ?
C34 C25 H8 121.8 . . ?
C52 C25 H8 121.8 . . ?
C52 C25 C34 116.4(3) . . ?
C32 C31 C45 121.5(4) . . ?
C40 C31 C32 117.3(3) . . ?
C40 C31 C45 121.2(4) . . ?
C31 C32 H11 119.1 . . ?
C43 C32 C31 121.8(3) . . ?
C43 C32 H11 119.1 . . ?
C25 C34 H7 119.0 . . ?
C42 C34 C25 121.9(3) . . ?
C42 C34 H7 119.0 . . ?
C42 C35 H5 121.0 . . ?
C42 C35 C53 118.1(3) . . ?
C53 C35 H5 121.0 . . ?
C6 C36 H3 119.3 . . ?
C6 C36 C41 121.5(4) . . ?
C41 C36 H3 119.3 . . ?
C7 C38 H1 120.6 . . ?
C41 C38 C7 118.8(3) . . ?
C41 C38 H1 120.6 . . ?
C23 C40 H13 119.2 . . ?
C31 C40 C23 121.7(3) . . ?
C31 C40 H13 119.2 . . ?
C36 C41 H2 119.3 . . ?
C38 C41 C36 121.4(4) . . ?
C38 C41 H2 119.3 . . ?
C34 C42 H6 119.3 . . ?
C35 C42 C34 121.4(3) . . ?
C35 C42 H6 119.3 . . ?
C8 C43 C32 119.8(3) . . ?
C8 C43 H10 120.1 . . ?
C32 C43 H10 120.1 . . ?
C31 C45 C51 108.4(4) . . ?
C48 C45 C31 112.3(4) . . ?
C48 C45 C51 98.6(6) . . ?
C50 C45 C31 111.4(4) . . ?
C50 C45 C48 114.8(7) . . ?
C50 C45 C51 110.4(8) . . ?
C45 C48 H20 109.5 . . ?
C45 C48 H21 109.5 . . ?
C45 C48 H22 109.5 . . ?
H20 C48 H21 109.5 . . ?
H20 C48 H22 109.5 . . ?
H21 C48 H22 109.5 . . ?
C45 C50 H17 109.5 . . ?
C45 C50 H18 109.5 . . ?
C45 C50 H19 109.5 . . ?
H17 C50 H18 109.5 . . ?
H17 C50 H19 109.5 . . ?
H18 C50 H19 109.5 . . ?
C45 C51 H14 109.5 . . ?
C45 C51 H15 109.5 . . ?
C45 C51 H16 109.5 . . ?
H14 C51 H15 109.5 . . ?
H14 C51 H16 109.5 . . ?
H15 C51 H16 109.5 . . ?
C25 C52 N1 128.5(3) . . ?
C25 C52 C53 123.0(3) . . ?
C53 C52 N1 108.5(3) . . ?
C35 C53 C7 133.3(3) . . ?
C35 C53 C52 119.1(3) . . ?
C52 C53 C7 107.5(3) . . ?
O1 S2 C5 108.52(13) . . ?
O1 S2 C11 109.10(14) . . ?
O2 S2 O1 119.17(15) . . ?
O2 S2 C5 105.84(13) . . ?
O2 S2 C11 108.08(13) . . ?
C11 S2 C5 105.26(13) . . ?
C4 N2 C12 108.3(2) . . ?
C4 N2 C24 126.9(2) . . ?
C12 N2 C24 123.4(2) . . ?
C15 C3 H35 119.0 . . ?
C27 C3 H35 119.0 . . ?
C27 C3 C15 121.9(3) . . ?
N2 C4 C19 108.4(3) . . ?
C37 C4 N2 130.1(3) . . ?
C37 C4 C19 121.4(3) . . ?
C9 C5 S2 115.63(19) . . ?
C9 C5 C24 121.0(3) . . ?
C24 C5 S2 123.4(2) . . ?
C5 C9 H23 119.6 . . ?
C5 C9 C24 120.7(3) . 2_557 ?
C24 C9 H23 119.6 2_557 . ?
C27 C10 H33 119.3 . . ?
C33 C10 H33 119.3 . . ?
C33 C10 C27 121.4(3) . . ?
C15 C11 S2 120.6(2) . . ?
C15 C11 C33 120.7(3) . . ?
C33 C11 S2 118.7(2) . . ?
N2 C12 C17 108.5(3) . . ?
C13 C12 N2 129.4(3) . . ?
C13 C12 C17 122.0(3) . . ?
C12 C13 H24 121.3 . . ?
C12 C13 C26 117.4(3) . . ?
C26 C13 H24 121.3 . . ?
C3 C15 H34 120.7 . . ?
C11 C15 C3 118.6(3) . . ?
C11 C15 H34 120.7 . . ?
C17 C16 H27 120.5 . . ?
C30 C16 H27 120.5 . . ?
C30 C16 C17 119.1(3) . . ?
C12 C17 C19 107.0(3) . . ?
C16 C17 C12 119.0(3) . . ?
C16 C17 C19 134.0(3) . . ?
C4 C19 C17 107.8(3) . . ?
C28 C19 C4 119.2(3) . . ?
C28 C19 C17 133.1(3) . . ?
C5 C24 N2 123.0(3) . . ?
C9 C24 N2 118.7(2) 2_557 . ?
C9 C24 C5 118.3(3) 2_557 . ?
C13 C26 H25 119.3 . . ?
C13 C26 C30 121.5(3) . . ?
C30 C26 H25 119.3 . . ?
C3 C27 C29 121.5(3) . . ?
C10 C27 C3 117.7(3) . . ?
C10 C27 C29 120.8(3) . . ?
C19 C28 H28 120.2 . . ?
C44 C28 C19 119.6(4) . . ?
C44 C28 H28 120.2 . . ?
C27 C29 C47 110.7(4) . . ?
C46 C29 C27 113.1(3) . . ?
C46 C29 C47 103.4(4) . . ?
C49 C29 C27 108.3(4) . . ?
C49 C29 C46 114.9(6) . . ?
C49 C29 C47 106.1(7) . . ?
C16 C30 C26 121.0(3) . . ?
C16 C30 H26 119.5 . . ?
C26 C30 H26 119.5 . . ?
C10 C33 C11 119.7(3) . . ?
C10 C33 H32 120.2 . . ?
C11 C33 H32 120.2 . . ?
C4 C37 H31 121.1 . . ?
C4 C37 C39 117.8(3) . . ?
C39 C37 H31 121.1 . . ?
C37 C39 H30 119.6 . . ?
C37 C39 C44 120.8(4) . . ?
C44 C39 H30 119.6 . . ?
C28 C44 C39 121.1(4) . . ?
C28 C44 H29 119.5 . . ?
C39 C44 H29 119.5 . . ?
C29 C46 H42 109.5 . . ?
C29 C46 H43 109.5 . . ?
C29 C46 H44 109.5 . . ?
H42 C46 H43 109.5 . . ?
H42 C46 H44 109.5 . . ?
H43 C46 H44 109.5 . . ?
C29 C47 H36 109.5 . . ?
C29 C47 H37 109.5 . . ?
C29 C47 H38 109.5 . . ?
H36 C47 H37 109.5 . . ?
H36 C47 H38 109.5 . . ?
H37 C47 H38 109.5 . . ?
C29 C49 H39 109.5 . . ?
C29 C49 H40 109.5 . . ?
C29 C49 H41 109.5 . . ?
H39 C49 H40 109.5 . . ?
H39 C49 H41 109.5 . . ?
H40 C49 H41 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
N1 C21 C20 S1 -1.3(4) . . . . ?
N1 C21 C20 C14 179.2(3) . . . . ?
C6 C18 N1 C21 17.4(5) . . . . ?
C6 C18 N1 C52 173.9(3) . . . . ?
C7 C18 N1 C21 -162.5(3) . . . . ?
C7 C18 N1 C52 -5.9(3) . . . . ?
C7 C38 C41 C36 -0.1(6) . . . . ?
C7 C53 C52 N1 -1.7(3) . . . . ?
C7 C53 C52 C25 178.1(3) . . . . ?
C8 C23 C40 C31 -0.7(5) . . . . ?
C8 C43 C32 C31 -0.7(6) . . . . ?
C14 C20 S1 O3 -2.0(3) . . . . ?
C14 C20 S1 O5 127.9(2) . . . . ?
C14 C20 S1 C8 -115.9(2) . . . . ?
C14 C21 N1 C18 77.7(3) 2_547 . . . ?
C14 C21 N1 C52 -75.2(4) 2_547 . . . ?
C14 C21 C20 S1 179.1(2) 2_547 . . . ?
C14 C21 C20 C14 -0.4(5) 2_547 . . . ?
C18 C7 C53 C35 176.3(3) . . . . ?
C18 C7 C53 C52 -2.0(3) . . . . ?
C20 C21 N1 C18 -101.9(3) . . . . ?
C20 C21 N1 C52 105.2(3) . . . . ?
C21 C14 C20 S1 -179.1(2) 2_547 . . . ?
C21 C14 C20 C21 0.4(5) 2_547 . . . ?
C21 C20 S1 O3 178.5(3) . . . . ?
C21 C20 S1 O5 -51.6(3) . . . . ?
C21 C20 S1 C8 64.7(3) . . . . ?
C23 C8 S1 O3 -52.6(3) . . . . ?
C23 C8 S1 O5 175.4(2) . . . . ?
C23 C8 S1 C20 59.3(3) . . . . ?
C23 C40 C31 C32 2.7(5) . . . . ?
C23 C40 C31 C45 -178.1(3) . . . . ?
C25 C52 N1 C18 -175.1(3) . . . . ?
C25 C52 N1 C21 -18.5(5) . . . . ?
C32 C31 C45 C48 -35.3(7) . . . . ?
C32 C31 C45 C50 95.1(8) . . . . ?
C32 C31 C45 C51 -143.2(6) . . . . ?
C32 C43 C8 S1 -174.4(3) . . . . ?
C32 C43 C8 C23 2.8(5) . . . . ?
C34 C25 C52 N1 179.4(3) . . . . ?
C34 C25 C52 C53 -0.3(5) . . . . ?
C35 C42 C34 C25 1.1(6) . . . . ?
C35 C53 C52 N1 179.7(3) . . . . ?
C35 C53 C52 C25 -0.5(4) . . . . ?
C36 C6 C18 N1 177.9(3) . . . . ?
C36 C6 C18 C7 -2.3(5) . . . . ?
C38 C7 C18 N1 -176.9(3) . . . . ?
C38 C7 C18 C6 3.2(5) . . . . ?
C38 C7 C53 C35 -1.5(6) . . . . ?
C38 C7 C53 C52 -179.8(4) . . . . ?
C38 C41 C36 C6 1.0(7) . . . . ?
C40 C23 C8 S1 175.1(3) . . . . ?
C40 C23 C8 C43 -2.1(5) . . . . ?
C40 C31 C45 C48 145.5(6) . . . . ?
C40 C31 C45 C50 -84.1(8) . . . . ?
C40 C31 C45 C51 37.6(7) . . . . ?
C41 C36 C6 C18 0.2(6) . . . . ?
C41 C38 C7 C18 -1.9(5) . . . . ?
C41 C38 C7 C53 175.7(4) . . . . ?
C42 C34 C25 C52 0.0(5) . . . . ?
C42 C35 C53 C7 -176.6(3) . . . . ?
C42 C35 C53 C52 1.6(4) . . . . ?
C43 C8 S1 O3 124.6(3) . . . . ?
C43 C8 S1 O5 -7.4(3) . . . . ?
C43 C8 S1 C20 -123.5(3) . . . . ?
C43 C32 C31 C40 -1.9(6) . . . . ?
C43 C32 C31 C45 178.8(3) . . . . ?
C53 C7 C18 N1 4.9(3) . . . . ?
C53 C7 C18 C6 -175.0(3) . . . . ?
C53 C35 C42 C34 -1.9(5) . . . . ?
C53 C52 N1 C18 4.7(3) . . . . ?
C53 C52 N1 C21 161.2(3) . . . . ?
S2 C5 C24 N2 -2.3(4) . . . . ?
S2 C5 C24 C9 177.5(2) . . . 2_557 ?
N2 C4 C19 C17 -0.4(3) . . . . ?
N2 C4 C19 C28 179.8(3) . . . . ?
C3 C15 C11 S2 176.4(2) . . . . ?
C3 C15 C11 C33 -2.2(5) . . . . ?
C3 C27 C29 C46 -26.6(5) . . . . ?
C3 C27 C29 C47 -142.1(4) . . . . ?
C3 C27 C29 C49 102.0(7) . . . . ?
C5 C24 N2 C4 -80.1(4) . . . . ?
C5 C24 N2 C12 114.4(3) . . . . ?
C9 C5 S2 O1 -110.1(2) . . . . ?
C9 C5 S2 O2 18.9(3) . . . . ?
C9 C5 S2 C11 133.2(2) . . . . ?
C9 C5 C24 N2 179.8(3) . . . . ?
C9 C5 C24 C9 -0.4(5) . . . 2_557 ?
C9 C24 N2 C4 100.1(3) 2_557 . . . ?
C9 C24 N2 C12 -65.4(4) 2_557 . . . ?
C10 C27 C29 C46 154.7(4) . . . . ?
C10 C27 C29 C47 39.2(5) . . . . ?
C10 C27 C29 C49 -76.7(7) . . . . ?
C10 C33 C11 S2 -176.4(2) . . . . ?
C10 C33 C11 C15 2.3(5) . . . . ?
C11 C15 C3 C27 0.2(5) . . . . ?
C11 C33 C10 C27 -0.3(5) . . . . ?
C12 C13 C26 C30 0.1(5) . . . . ?
C12 C17 C19 C4 1.0(3) . . . . ?
C12 C17 C19 C28 -179.3(3) . . . . ?
C13 C12 N2 C4 176.8(3) . . . . ?
C13 C12 N2 C24 -15.4(4) . . . . ?
C13 C26 C30 C16 -0.2(5) . . . . ?
C15 C3 C27 C10 1.8(5) . . . . ?
C15 C3 C27 C29 -177.0(3) . . . . ?
C15 C11 S2 O1 -5.3(3) . . . . ?
C15 C11 S2 O2 -136.2(2) . . . . ?
C15 C11 S2 C5 111.0(3) . . . . ?
C16 C17 C12 N2 178.3(3) . . . . ?
C16 C17 C12 C13 2.1(4) . . . . ?
C16 C17 C19 C4 -178.4(3) . . . . ?
C16 C17 C19 C28 1.3(6) . . . . ?
C17 C12 N2 C4 0.9(3) . . . . ?
C17 C12 N2 C24 168.8(2) . . . . ?
C19 C4 N2 C12 -0.3(3) . . . . ?
C19 C4 N2 C24 -167.6(3) . . . . ?
C19 C17 C12 N2 -1.2(3) . . . . ?
C19 C17 C12 C13 -177.4(3) . . . . ?
C19 C28 C44 C39 1.1(6) . . . . ?
C24 C5 S2 O1 71.9(3) . . . . ?
C24 C5 S2 O2 -159.1(3) . . . . ?
C24 C5 S2 C11 -44.8(3) . . . . ?
C24 C9 C5 S2 -177.7(2) 2_557 . . . ?
C24 C9 C5 C24 0.4(5) 2_557 . . . ?
C26 C13 C12 N2 -176.4(3) . . . . ?
C26 C13 C12 C17 -1.0(4) . . . . ?
C26 C30 C16 C17 1.3(5) . . . . ?
C28 C44 C39 C37 -1.9(6) . . . . ?
C30 C16 C17 C12 -2.2(4) . . . . ?
C30 C16 C17 C19 177.1(3) . . . . ?
C33 C10 C27 C3 -1.7(5) . . . . ?
C33 C10 C27 C29 177.0(3) . . . . ?
C33 C11 S2 O1 173.4(2) . . . . ?
C33 C11 S2 O2 42.5(3) . . . . ?
C33 C11 S2 C5 -70.3(3) . . . . ?
C37 C4 N2 C12 -179.9(3) . . . . ?
C37 C4 N2 C24 12.8(5) . . . . ?
C37 C4 C19 C17 179.2(3) . . . . ?
C37 C4 C19 C28 -0.5(5) . . . . ?
C39 C37 C4 N2 179.3(3) . . . . ?
C39 C37 C4 C19 -0.2(5) . . . . ?
C44 C28 C19 C4 0.1(5) . . . . ?
C44 C28 C19 C17 -179.6(4) . . . . ?
C44 C39 C37 C4 1.4(5) . . . . ?
