# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

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

data_mo_20220413fx2_0m
_database_code_depnum_ccdc_archive 'CCDC 2265565'
loop_
_audit_author_name
_audit_author_address
'Yanling Liu'
;The Chinese university of Hong Kong, Shenzhen
China
;
_audit_update_record             
;
2023-05-26 deposited with the CCDC.	2023-08-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C80 H30 N5 S4'
_chemical_formula_weight         1189.33

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.897(5)
_cell_length_b                   13.973(5)
_cell_length_c                   15.337(5)
_cell_angle_alpha                103.085(5)
_cell_angle_beta                 100.283(5)
_cell_angle_gamma                97.116(5)
_cell_volume                     2407.3(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1218
_exptl_absorpt_coefficient_mu    0.263
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10067
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_sigmaI/netI    0.0799
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.52
_diffrn_reflns_theta_max         30.51
_reflns_number_total             8455
_reflns_number_gt                3554
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8455
_refine_ls_number_parameters     532
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.3533
_refine_ls_R_factor_gt           0.3141
_refine_ls_wR_factor_ref         0.6947
_refine_ls_wR_factor_gt          0.6484
_refine_ls_goodness_of_fit_ref   2.302
_refine_ls_restrained_S_all      2.302
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.006

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
S2 S 0.4358(2) -0.0512(2) 0.80233(19) 0.1180(12) Uani 1 1 d . . .
S3 S 0.5110(2) -0.1456(2) 0.9496(2) 0.1217(13) Uani 1 1 d . . .
S1 S 0.9629(2) 0.1623(2) 0.9673(2) 0.1278(13) Uani 1 1 d . . .
N1 N 0.5517(7) 0.2634(7) 0.5580(7) 0.127(3) Uani 1 1 d . . .
N5 N 0.1382(11) -0.2084(9) 0.7061(10) 0.171(4) Uani 1 1 d . . .
N4 N 0.8717(7) -0.2262(8) 1.2678(7) 0.126(3) Uani 1 1 d . . .
C16 C 0.5351(7) 0.1112(8) 0.6096(7) 0.105(3) Uani 1 1 d . . .
H16 H 0.4969 0.0745 0.5511 0.126 Uiso 1 1 calc R . .
C28 C 0.7410(7) -0.1878(8) 1.0458(7) 0.114(3) Uani 1 1 d . . .
H28 H 0.7006 -0.2266 0.9885 0.136 Uiso 1 1 calc R . .
C17 C 0.5606(7) 0.0649(7) 0.6805(7) 0.102(3) Uani 1 1 d . . .
H17 H 0.5365 -0.0037 0.6676 0.122 Uiso 1 1 calc R . .
C18 C 0.6184(7) 0.1132(8) 0.7674(7) 0.097(3) Uani 1 1 d . . .
C5 C 0.4598(8) 0.2309(8) 0.4815(7) 0.105(3) Uani 1 1 d . . .
C27 C 0.7668(7) -0.0829(8) 1.0607(7) 0.103(3) Uani 1 1 d . . .
C45 C 1.0736(9) -0.1402(9) 1.3297(8) 0.119(3) Uani 1 1 d . . .
H45 H 1.0848 -0.1402 1.2712 0.143 Uiso 1 1 calc R . .
C20 C 0.6274(8) 0.2653(8) 0.7157(8) 0.117(3) Uani 1 1 d . . .
H20 H 0.6516 0.3338 0.7282 0.141 Uiso 1 1 calc R . .
C19 C 0.6522(9) 0.2196(10) 0.7853(8) 0.124(3) Uani 1 1 d . . .
H19 H 0.6905 0.2570 0.8437 0.149 Uiso 1 1 calc R . .
C29 C 0.7743(9) -0.2330(8) 1.1138(7) 0.120(3) Uani 1 1 d . . .
H29 H 0.7521 -0.3016 1.1029 0.144 Uiso 1 1 calc R . .
N2 N 0.8542(6) 0.1595(7) 0.8888(6) 0.116(3) Uani 1 1 d . . .
C9 C 0.7982(9) 0.5126(9) 0.5648(9) 0.133(4) Uani 1 1 d . . .
C32 C 0.8332(8) -0.0312(9) 1.1435(7) 0.118(3) Uani 1 1 d . . .
H32 H 0.8564 0.0372 1.1542 0.141 Uiso 1 1 calc R . .
C12 C 0.6407(9) 0.3481(9) 0.5624(8) 0.117(3) Uani 1 1 d . . .
C31 C 0.8672(8) -0.0772(9) 1.2123(7) 0.115(3) Uani 1 1 d . . .
H31 H 0.9093 -0.0388 1.2692 0.138 Uiso 1 1 calc R . .
C7 C 0.3778(10) 0.2068(9) 0.3188(7) 0.119(3) Uani 1 1 d . . .
H7 H 0.3895 0.2149 0.2624 0.143 Uiso 1 1 calc R . .
C15 C 0.5694(8) 0.2161(8) 0.6297(7) 0.106(3) Uani 1 1 d . . .
C13 C 0.6033(9) 0.4400(9) 0.5622(8) 0.130(4) Uani 1 1 d . . .
H13 H 0.5260 0.4464 0.5598 0.156 Uiso 1 1 calc R . .
C26 C 0.7649(7) 0.0910(8) 0.8982(7) 0.106(3) Uani 1 1 d . . .
C39 C 0.9663(9) -0.1823(8) 1.3414(7) 0.112(3) Uani 1 1 d . . .
C4 C 0.3494(9) 0.1948(9) 0.4882(7) 0.118(3) Uani 1 1 d . . .
H4 H 0.3375 0.1912 0.5458 0.141 Uiso 1 1 calc R . .
C40 C 0.9543(8) -0.1800(9) 1.4306(7) 0.125(4) Uani 1 1 d . . .
H40 H 0.8844 -0.2086 1.4405 0.149 Uiso 1 1 calc R . .
C30 C 0.8396(7) -0.1803(8) 1.1978(7) 0.104(3) Uani 1 1 d . . .
C41 C 1.0452(8) -0.1355(9) 1.5048(7) 0.116(3) Uani 1 1 d . . .
H41 H 1.0354 -0.1329 1.5640 0.139 Uiso 1 1 calc R . .
C2 C 0.2726(10) 0.1691(9) 0.3250(8) 0.121(3) Uani 1 1 d . . .
C6 C 0.4749(9) 0.2357(8) 0.3960(7) 0.114(3) Uani 1 1 d . . .
H6 H 0.5483 0.2577 0.3876 0.137 Uiso 1 1 calc R . .
C033 C 0.2109(10) -0.2022(9) 0.7674(9) 0.127(4) Uani 1 1 d . . .
N3 N 0.9149(6) 0.0794(7) 1.0179(6) 0.117(3) Uani 1 1 d . . .
C24 C 0.7290(7) -0.0350(7) 0.9862(6) 0.097(3) Uani 1 1 d . . .
C43 C 1.1524(8) -0.0943(9) 1.4903(8) 0.120(3) Uani 1 1 d . . .
C44 C 1.1643(8) -0.0981(9) 1.4059(9) 0.126(4) Uani 1 1 d . . .
H44 H 1.2356 -0.0718 1.3966 0.151 Uiso 1 1 calc R . .
C3 C 0.2542(9) 0.1631(10) 0.4143(9) 0.131(4) Uani 1 1 d . . .
H3 H 0.1814 0.1389 0.4224 0.157 Uiso 1 1 calc R . .
C37 C 0.8038(9) -0.3143(9) 1.2722(7) 0.116(3) Uani 1 1 d . . .
C10 C 0.8332(10) 0.4241(10) 0.5679(10) 0.139(4) Uani 1 1 d . . .
H10 H 0.9112 0.4190 0.5732 0.167 Uiso 1 1 calc R . .
C25 C 0.8016(8) 0.0419(8) 0.9675(7) 0.108(3) Uani 1 1 d . . .
C42 C 1.2502(10) -0.0471(11) 1.5728(8) 0.148(5) Uani 1 1 d . . .
H42A H 1.2238 -0.0507 1.6277 0.222 Uiso 1 1 calc R . .
H42B H 1.2745 0.0214 1.5741 0.222 Uiso 1 1 calc R . .
H42C H 1.3143 -0.0822 1.5687 0.222 Uiso 1 1 calc R . .
C36 C 0.6897(11) -0.3211(10) 1.2709(9) 0.137(4) Uani 1 1 d . . .
H36 H 0.6545 -0.2657 1.2685 0.165 Uiso 1 1 calc R . .
C8 C 0.8888(11) 0.6041(11) 0.5659(11) 0.172(6) Uani 1 1 d . . .
H8A H 0.9634 0.5845 0.5661 0.258 Uiso 1 1 calc R . .
H8B H 0.8935 0.6564 0.6199 0.258 Uiso 1 1 calc R . .
H8C H 0.8653 0.6276 0.5124 0.258 Uiso 1 1 calc R . .
C14 C 0.6865(9) 0.5200(9) 0.5658(9) 0.133(4) Uani 1 1 d . . .
H14 H 0.6643 0.5820 0.5691 0.160 Uiso 1 1 calc R . .
C22 C 0.5799(7) -0.0106(8) 0.8602(7) 0.107(3) Uani 1 1 d . . .
C11 C 0.7493(10) 0.3385(9) 0.5628(8) 0.129(4) Uani 1 1 d . . .
H11 H 0.7718 0.2766 0.5599 0.155 Uiso 1 1 calc R . .
C34 C 0.6759(13) -0.4880(10) 1.2875(9) 0.137(4) Uani 1 1 d . . .
C23 C 0.6165(7) -0.0593(7) 0.9307(7) 0.103(3) Uani 1 1 d . . .
C1 C 0.1741(12) 0.1424(11) 0.2437(9) 0.153(5) Uani 1 1 d . . .
H1A H 0.1051 0.1156 0.2604 0.230 Uiso 1 1 calc R . .
H1B H 0.1918 0.0935 0.1955 0.230 Uiso 1 1 calc R . .
H1C H 0.1620 0.2010 0.2231 0.230 Uiso 1 1 calc R . .
C051 C 0.2951(8) -0.1985(8) 0.8441(7) 0.105(3) Uani 1 1 d . . .
C21 C 0.6536(7) 0.0669(7) 0.8423(6) 0.096(3) Uani 1 1 d . . .
N6 N 0.2518(11) -0.3117(10) 0.9498(9) 0.173(5) Uani 1 1 d . . .
C38 C 0.8552(12) -0.3957(10) 1.2802(10) 0.146(5) Uani 1 1 d . . .
H38 H 0.9330 -0.3935 1.2776 0.176 Uiso 1 1 calc R . .
C055 C 0.7939(12) -0.4804(11) 1.2918(11) 0.149(5) Uani 1 1 d . . .
H055 H 0.8316 -0.5325 1.3024 0.178 Uiso 1 1 calc R . .
C056 C 0.4014(7) -0.1363(8) 0.8614(7) 0.105(3) Uani 1 1 d . . .
C35 C 0.6212(14) -0.4123(12) 1.2732(12) 0.167(6) Uani 1 1 d . . .
H35 H 0.5410 -0.4190 1.2650 0.200 Uiso 1 1 calc R . .
C33 C 0.6048(15) -0.5882(14) 1.2925(16) 0.228(10) Uani 1 1 d . . .
H33A H 0.5248 -0.5818 1.2884 0.341 Uiso 1 1 calc R . .
H33B H 0.6347 -0.6030 1.3494 0.341 Uiso 1 1 calc R . .
H33C H 0.6115 -0.6412 1.2425 0.341 Uiso 1 1 calc R . .
C059 C 0.2724(11) -0.2619(12) 0.9007(10) 0.138(4) 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
S2 C056 1.703(8) . ?
S2 C22 1.743(10) . ?
S3 C23 1.740(9) . ?
S3 C056 1.742(9) . ?
S1 N2 1.592(8) . ?
S1 N3 1.634(7) . ?
N1 C5 1.398(13) . ?
N1 C15 1.403(10) . ?
N1 C12 1.468(12) . ?
N5 C033 1.137(14) . ?
N4 C30 1.392(10) . ?
N4 C39 1.406(13) . ?
N4 C37 1.409(12) . ?
C16 C17 1.393(11) . ?
C16 C15 1.419(14) . ?
C28 C29 1.362(11) . ?
C28 C27 1.417(14) . ?
C17 C18 1.362(13) . ?
C18 C19 1.441(16) . ?
C18 C21 1.465(11) . ?
C5 C6 1.371(14) . ?
C5 C4 1.377(13) . ?
C27 C32 1.358(15) . ?
C27 C24 1.481(11) . ?
C45 C44 1.399(15) . ?
C45 C39 1.397(13) . ?
C20 C15 1.355(15) . ?
C20 C19 1.370(12) . ?
C29 C30 1.370(14) . ?
N2 C26 1.389(11) . ?
C9 C14 1.349(15) . ?
C9 C10 1.361(16) . ?
C9 C8 1.562(14) . ?
C32 C31 1.382(11) . ?
C12 C11 1.315(14) . ?
C12 C13 1.410(15) . ?
C31 C30 1.394(14) . ?
C7 C2 1.324(14) . ?
C7 C6 1.441(14) . ?
C13 C14 1.383(14) . ?
C26 C21 1.398(12) . ?
C26 C25 1.425(11) . ?
C39 C40 1.395(14) . ?
C4 C3 1.398(15) . ?
C40 C41 1.387(14) . ?
C41 C43 1.408(12) . ?
C2 C3 1.445(16) . ?
C2 C1 1.491(16) . ?
C033 C051 1.389(14) . ?
N3 C25 1.400(12) . ?
C24 C23 1.408(11) . ?
C24 C25 1.408(11) . ?
C43 C44 1.317(15) . ?
C43 C42 1.515(15) . ?
C37 C36 1.345(14) . ?
C37 C38 1.375(16) . ?
C10 C11 1.438(14) . ?
C36 C35 1.436(16) . ?
C22 C21 1.415(12) . ?
C22 C23 1.435(11) . ?
C34 C35 1.347(19) . ?
C34 C055 1.383(17) . ?
C34 C33 1.569(18) . ?
C051 C056 1.389(13) . ?
C051 C059 1.408(16) . ?
N6 C059 1.171(14) . ?
C38 C055 1.376(15) . ?

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
C056 S2 C22 97.4(4) . . ?
C23 S3 C056 95.7(4) . . ?
N2 S1 N3 103.1(4) . . ?
C5 N1 C15 124.1(8) . . ?
C5 N1 C12 119.1(7) . . ?
C15 N1 C12 116.7(9) . . ?
C30 N4 C39 121.8(8) . . ?
C30 N4 C37 120.9(8) . . ?
C39 N4 C37 117.1(7) . . ?
C17 C16 C15 117.9(10) . . ?
C29 C28 C27 121.2(10) . . ?
C18 C17 C16 124.5(9) . . ?
C17 C18 C19 116.2(8) . . ?
C17 C18 C21 126.3(9) . . ?
C19 C18 C21 117.4(10) . . ?
C6 C5 C4 116.6(10) . . ?
C6 C5 N1 121.3(8) . . ?
C4 C5 N1 122.1(9) . . ?
C32 C27 C28 116.6(8) . . ?
C32 C27 C24 122.8(10) . . ?
C28 C27 C24 120.5(10) . . ?
C44 C45 C39 120.1(9) . . ?
C15 C20 C19 123.6(10) . . ?
C20 C19 C18 119.4(11) . . ?
C28 C29 C30 121.9(10) . . ?
C26 N2 S1 106.5(5) . . ?
C14 C9 C10 118.5(9) . . ?
C14 C9 C8 121.7(11) . . ?
C10 C9 C8 119.6(10) . . ?
C27 C32 C31 122.0(11) . . ?
C11 C12 C13 121.3(9) . . ?
C11 C12 N1 121.9(10) . . ?
C13 C12 N1 116.7(9) . . ?
C32 C31 C30 121.0(11) . . ?
C2 C7 C6 122.7(9) . . ?
C20 C15 N1 122.5(9) . . ?
C20 C15 C16 118.3(8) . . ?
N1 C15 C16 118.8(10) . . ?
C14 C13 C12 117.1(10) . . ?
N2 C26 C21 124.6(7) . . ?
N2 C26 C25 112.2(8) . . ?
C21 C26 C25 123.0(8) . . ?
C40 C39 C45 117.5(10) . . ?
C40 C39 N4 119.5(8) . . ?
C45 C39 N4 123.0(9) . . ?
C5 C4 C3 124.4(9) . . ?
C41 C40 C39 120.9(8) . . ?
C29 C30 N4 121.8(9) . . ?
C29 C30 C31 117.1(8) . . ?
N4 C30 C31 120.9(10) . . ?
C40 C41 C43 120.0(9) . . ?
C7 C2 C3 117.9(11) . . ?
C7 C2 C1 120.8(10) . . ?
C3 C2 C1 121.1(11) . . ?
C5 C6 C7 120.4(9) . . ?
N5 C033 C051 176.5(12) . . ?
C25 N3 S1 103.8(5) . . ?
C23 C24 C25 114.2(6) . . ?
C23 C24 C27 123.2(7) . . ?
C25 C24 C27 122.6(8) . . ?
C44 C43 C41 119.0(10) . . ?
C44 C43 C42 122.3(9) . . ?
C41 C43 C42 118.7(9) . . ?
C43 C44 C45 122.5(9) . . ?
C4 C3 C2 117.8(9) . . ?
C36 C37 C38 118.4(10) . . ?
C36 C37 N4 122.0(10) . . ?
C38 C37 N4 119.6(10) . . ?
C9 C10 C11 119.8(10) . . ?
N3 C25 C24 122.8(7) . . ?
N3 C25 C26 114.1(8) . . ?
C24 C25 C26 123.1(8) . . ?
C37 C36 C35 121.3(12) . . ?
C9 C14 C13 123.2(11) . . ?
C21 C22 C23 122.5(8) . . ?
C21 C22 S2 123.1(6) . . ?
C23 C22 S2 114.4(7) . . ?
C12 C11 C10 119.7(11) . . ?
C35 C34 C055 120.3(12) . . ?
C35 C34 C33 120.1(13) . . ?
C055 C34 C33 119.4(13) . . ?
C24 C23 C22 122.7(8) . . ?
C24 C23 S3 120.9(6) . . ?
C22 C23 S3 116.3(7) . . ?
C033 C051 C056 119.8(9) . . ?
C033 C051 C059 118.8(9) . . ?
C056 C051 C059 121.3(9) . . ?
C26 C21 C22 114.4(6) . . ?
C26 C21 C18 122.9(8) . . ?
C22 C21 C18 122.6(8) . . ?
C37 C38 C055 121.3(11) . . ?
C38 C055 C34 119.8(12) . . ?
C051 C056 S2 125.5(7) . . ?
C051 C056 S3 118.3(7) . . ?
S2 C056 S3 116.2(5) . . ?
C34 C35 C36 118.4(13) . . ?
N6 C059 C051 177.3(13) . . ?

_diffrn_measured_fraction_theta_max 0.576
_diffrn_reflns_theta_full        30.51
_diffrn_measured_fraction_theta_full 0.576
_refine_diff_density_max         2.147
_refine_diff_density_min         -1.030
_refine_diff_density_rms         0.145
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_20220413fx1_0m
_database_code_depnum_ccdc_archive 'CCDC 2265566'
loop_
_audit_author_name
_audit_author_address
'Yanling Liu'
;The Chinese university of Hong Kong, Shenzhen
China
;
_audit_update_record             
;
2023-05-26 deposited with the CCDC.	2023-08-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H30 Cl0 N10 O0 S4'
_chemical_formula_weight         899.08

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'
S S 0.1246 0.1234 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.448(5)
_cell_length_b                   10.025(5)
_cell_length_c                   22.284(5)
_cell_angle_alpha                99.685(5)
_cell_angle_beta                 90.261(5)
_cell_angle_gamma                105.301(5)
_cell_volume                     2004.2(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             928
_exptl_absorpt_coefficient_mu    0.291
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9092
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_sigmaI/netI    0.0823
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.83
_diffrn_reflns_theta_max         30.62
_reflns_number_total             7615
_reflns_number_gt                5107
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1323P)²+1.0220P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7615
_refine_ls_number_parameters     523
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1126
_refine_ls_R_factor_gt           0.0808
_refine_ls_wR_factor_ref         0.2698
_refine_ls_wR_factor_gt          0.2136
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.072
_refine_ls_shift/su_mean         0.007

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
C1 C 0.3771(4) 0.2330(4) 0.8435(2) 0.0593(10) Uani 1 1 d . . .
H1 H 0.4175 0.2703 0.8829 0.071 Uiso 1 1 calc R . .
C2 C 0.4161(5) 0.1212(5) 0.8113(2) 0.0715(12) Uani 1 1 d . . .
H2 H 0.4806 0.0818 0.8293 0.086 Uiso 1 1 calc R . .
C3 C 0.3606(6) 0.0654(5) 0.7519(3) 0.0784(14) Uani 1 1 d . . .
H3 H 0.3883 -0.0101 0.7297 0.094 Uiso 1 1 calc R . .
C4 C 0.2646(5) 0.1238(5) 0.7268(2) 0.0713(12) Uani 1 1 d . . .
H4 H 0.2275 0.0878 0.6869 0.086 Uiso 1 1 calc R . .
C5 C 0.2214(4) 0.2343(5) 0.75903(17) 0.0596(10) Uani 1 1 d . . .
H5 H 0.1542 0.2706 0.7410 0.072 Uiso 1 1 calc R . .
C6 C 0.2774(4) 0.2931(4) 0.81864(16) 0.0504(8) Uani 1 1 d . . .
C7 C 0.2016(4) 0.5137(4) 0.82564(15) 0.0511(9) Uani 1 1 d . . .
C8 C 0.2653(5) 0.5490(5) 0.77216(17) 0.0623(11) Uani 1 1 d . . .
H8 H 0.3307 0.5023 0.7533 0.075 Uiso 1 1 calc R . .
C9 C 0.2293(6) 0.6561(5) 0.7471(2) 0.0712(13) Uani 1 1 d . . .
H9 H 0.2715 0.6802 0.7115 0.085 Uiso 1 1 calc R . .
C10 C 0.1338(6) 0.7254(5) 0.7741(2) 0.0782(15) Uani 1 1 d . . .
H10 H 0.1104 0.7955 0.7567 0.094 Uiso 1 1 calc R . .
C11 C 0.0712(5) 0.6908(5) 0.8278(2) 0.0672(11) Uani 1 1 d . . .
H11 H 0.0075 0.7389 0.8470 0.081 Uiso 1 1 calc R . .
C12 C 0.1050(4) 0.5837(4) 0.85235(18) 0.0557(9) Uani 1 1 d . . .
H12 H 0.0611 0.5589 0.8876 0.067 Uiso 1 1 calc R . .
C13 C 0.2470(4) 0.4263(4) 0.91784(15) 0.0479(8) Uani 1 1 d . . .
C14 C 0.3222(4) 0.5537(4) 0.95195(15) 0.0504(8) Uani 1 1 d . . .
H14 H 0.3646 0.6283 0.9323 0.060 Uiso 1 1 calc R . .
C15 C 0.3357(4) 0.5726(4) 1.01513(14) 0.0474(8) Uani 1 1 d . . .
H15 H 0.3867 0.6593 1.0374 0.057 Uiso 1 1 calc R . .
C16 C 0.2728(4) 0.4615(4) 1.04523(14) 0.0446(8) Uani 1 1 d . . .
C17 C 0.1971(4) 0.3333(4) 1.01094(16) 0.0516(8) Uani 1 1 d . . .
H17 H 0.1558 0.2584 1.0306 0.062 Uiso 1 1 calc R . .
C18 C 0.1820(4) 0.3148(4) 0.94773(16) 0.0530(9) Uani 1 1 d . . .
H18 H 0.1290 0.2290 0.9254 0.064 Uiso 1 1 calc R . .
C19 C 0.2890(3) 0.4779(4) 1.11252(14) 0.0433(8) Uani 1 1 d . . .
C20 C 0.3338(3) 0.3755(4) 1.14025(15) 0.0436(7) Uani 1 1 d . . .
C21 C 0.3385(4) 0.3839(4) 1.20531(15) 0.0447(8) Uani 1 1 d . . .
C22 C 0.3057(4) 0.4958(4) 1.24470(15) 0.0462(8) Uani 1 1 d . . .
C23 C 0.2690(4) 0.5964(4) 1.21712(14) 0.0455(8) Uani 1 1 d . . .
C24 C 0.2596(4) 0.5862(4) 1.15202(15) 0.0463(8) Uani 1 1 d . . .
C25 C 0.3049(4) 0.5062(4) 1.31221(15) 0.0478(8) Uani 1 1 d . . .
C26 C 0.2020(4) 0.4077(4) 1.33767(16) 0.0563(10) Uani 1 1 d . . .
H26 H 0.1383 0.3324 1.3123 0.068 Uiso 1 1 calc R . .
C27 C 0.1926(4) 0.4198(5) 1.40018(17) 0.0610(11) Uani 1 1 d . . .
H27 H 0.1201 0.3551 1.4162 0.073 Uiso 1 1 calc R . .
C28 C 0.2902(4) 0.5276(4) 1.43914(15) 0.0527(9) Uani 1 1 d . . .
C29 C 0.3981(5) 0.6234(4) 1.41352(16) 0.0579(10) Uani 1 1 d . . .
H29 H 0.4670 0.6946 1.4387 0.069 Uiso 1 1 calc R . .
C30 C 0.4026(4) 0.6128(4) 1.35124(16) 0.0563(9) Uani 1 1 d . . .
H30 H 0.4731 0.6791 1.3350 0.068 Uiso 1 1 calc R . .
C31 C 0.3490(5) 0.6732(5) 1.54106(17) 0.0625(10) Uani 1 1 d . . .
C32 C 0.4462(5) 0.6802(5) 1.58842(18) 0.0657(11) Uani 1 1 d . . .
H32 H 0.4646 0.5984 1.5969 0.079 Uiso 1 1 calc R . .
C33 C 0.5158(6) 0.8075(7) 1.6231(2) 0.0827(14) Uani 1 1 d . . .
H33 H 0.5797 0.8106 1.6554 0.099 Uiso 1 1 calc R . .
C34 C 0.4937(9) 0.9292(8) 1.6112(3) 0.105(2) Uani 1 1 d . . .
H34 H 0.5453 1.0150 1.6340 0.126 Uiso 1 1 calc R . .
C35 C 0.3942(10) 0.9242(7) 1.5650(3) 0.115(2) Uani 1 1 d . . .
H35 H 0.3762 1.0066 1.5571 0.137 Uiso 1 1 calc R . .
C36 C 0.3217(8) 0.7973(7) 1.5306(2) 0.0971(19) Uani 1 1 d . . .
H36 H 0.2532 0.7942 1.4999 0.117 Uiso 1 1 calc R . .
C37 C 0.2079(4) 0.4262(6) 1.53063(18) 0.0642(12) Uani 1 1 d . . .
C38 C 0.1174(6) 0.4482(8) 1.5778(2) 0.0894(18) Uani 1 1 d . . .
H38 H 0.1066 0.5377 1.5913 0.107 Uiso 1 1 calc R . .
C39 C 0.0439(8) 0.3389(10) 1.6048(3) 0.119(3) Uani 1 1 d . . .
H39 H -0.0154 0.3556 1.6368 0.143 Uiso 1 1 calc R . .
C40 C 0.0555(7) 0.2081(10) 1.5860(3) 0.113(3) Uani 1 1 d . . .
H40 H 0.0040 0.1351 1.6048 0.135 Uiso 1 1 calc R . .
C41 C 0.1452(6) 0.1818(7) 1.5383(3) 0.100(2) Uani 1 1 d . . .
H41 H 0.1528 0.0912 1.5246 0.120 Uiso 1 1 calc R . .
C42 C 0.2228(5) 0.2930(6) 1.5116(2) 0.0754(14) Uani 1 1 d . . .
H42 H 0.2853 0.2773 1.4807 0.091 Uiso 1 1 calc R . .
C43 C 0.1727(4) 0.8055(4) 1.19905(17) 0.0493(8) Uani 1 1 d . . .
C44 C 0.1227(4) 0.9247(4) 1.20791(18) 0.0556(9) Uani 1 1 d . . .
C45 C 0.0812(5) 0.9782(4) 1.1589(2) 0.0683(11) Uani 1 1 d . . .
C46 C 0.1127(5) 0.9932(5) 1.2684(3) 0.0669(11) Uani 1 1 d . . .
C47 C 0.339(2) 0.9885(18) 0.9636(8) 0.247(10) Uani 1 1 d . . .
H47A H 0.3436 1.0864 0.9637 0.296 Uiso 1 1 calc R . .
H47B H 0.3504 0.9418 0.9228 0.296 Uiso 1 1 calc R . .
C003 N 0.1039(5) 1.0465(5) 1.3180(2) 0.0882(13) Uani 1 1 d . . .
N1 N 0.2359(4) 0.4068(4) 0.85307(13) 0.0536(8) Uani 1 1 d . . .
N2 N 0.3757(3) 0.2663(3) 1.11038(14) 0.0502(7) Uani 1 1 d . . .
N3 N 0.3824(3) 0.2788(3) 1.22346(14) 0.0532(8) Uani 1 1 d . . .
N4 N 0.2820(4) 0.5418(4) 1.50297(14) 0.0641(10) Uani 1 1 d . . .
N5 N 0.0494(5) 1.0213(5) 1.1176(2) 0.0899(14) Uani 1 1 d . . .
S1 S 0.21885(11) 0.73674(10) 1.26031(4) 0.0554(3) Uani 1 1 d . . .
S2 S 0.19552(10) 0.71849(10) 1.12756(4) 0.0520(3) Uani 1 1 d . . .
S3 S 0.41665(11) 0.18506(11) 1.16175(5) 0.0590(3) Uani 1 1 d . . .
C48 C 0.2311(19) 0.9266(15) 0.9873(6) 0.224(8) Uani 1 1 d . . .
H48A H 0.1441 0.9243 0.9643 0.336 Uiso 1 1 calc R . .
H48B H 0.2286 0.9745 1.0282 0.336 Uiso 1 1 calc R . .
H48C H 0.2356 0.8323 0.9881 0.336 Uiso 1 1 calc R . .
C49 C 0.4464(13) 0.9685(8) 1.0118(6) 0.161(4) Uani 1 1 d . . .
H49A H 0.4348 1.0145 1.0527 0.193 Uiso 1 1 calc R . .
H49B H 0.4430 0.8708 1.0114 0.193 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
C1 C2 1.364(7) . ?
C1 C6 1.401(5) . ?
C2 C3 1.390(8) . ?
C3 C4 1.365(7) . ?
C4 C5 1.373(7) . ?
C5 C6 1.399(5) . ?
C6 N1 1.410(6) . ?
C7 C12 1.373(6) . ?
C7 C8 1.394(5) . ?
C7 N1 1.424(4) . ?
C8 C9 1.405(6) . ?
C9 C10 1.361(8) . ?
C10 C11 1.393(6) . ?
C11 C12 1.390(5) . ?
C13 C14 1.379(5) . ?
C13 C18 1.401(4) . ?
C13 N1 1.423(4) . ?
C14 C15 1.389(5) . ?
C15 C16 1.397(4) . ?
C16 C17 1.388(5) . ?
C16 C19 1.484(4) . ?
C17 C18 1.391(5) . ?
C19 C24 1.368(5) . ?
C19 C20 1.434(4) . ?
C20 N2 1.335(5) . ?
C20 C21 1.438(4) . ?
C21 N3 1.349(4) . ?
C21 C22 1.407(5) . ?
C22 C23 1.381(4) . ?
C22 C25 1.491(4) . ?
C23 C24 1.438(4) . ?
C23 S1 1.741(4) . ?
C24 S2 1.757(3) . ?
C25 C30 1.382(5) . ?
C25 C26 1.389(4) . ?
C26 C27 1.383(5) . ?
C27 C28 1.387(6) . ?
C28 C29 1.400(5) . ?
C28 N4 1.410(4) . ?
C29 C30 1.376(5) . ?
C31 C32 1.376(6) . ?
C31 C36 1.391(7) . ?
C31 N4 1.426(6) . ?
C32 C33 1.370(8) . ?
C33 C34 1.359(9) . ?
C34 C35 1.377(10) . ?
C35 C36 1.372(9) . ?
C37 C42 1.375(8) . ?
C37 C38 1.384(7) . ?
C37 N4 1.425(5) . ?
C38 C39 1.366(8) . ?
C39 C40 1.340(12) . ?
C40 C41 1.396(11) . ?
C41 C42 1.390(6) . ?
C43 C44 1.382(5) . ?
C43 S2 1.726(4) . ?
C43 S1 1.731(3) . ?
C44 C45 1.392(6) . ?
C44 C46 1.421(7) . ?
C45 N5 1.151(6) . ?
C46 C003 1.158(7) . ?
C47 C48 1.221(18) . ?
C47 C49 1.55(2) . ?
C47 C49 2.01(3) 2_677 ?
N2 S3 1.612(3) . ?
N3 S3 1.615(4) . ?
C48 C49 2.02(2) . ?
C49 C49 1.216(16) 2_677 ?
C49 C47 2.01(3) 2_677 ?

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 121.4(4) . . ?
C1 C2 C3 120.7(5) . . ?
C4 C3 C2 118.5(5) . . ?
C3 C4 C5 121.6(4) . . ?
C4 C5 C6 120.7(4) . . ?
C5 C6 C1 117.0(4) . . ?
C5 C6 N1 122.3(3) . . ?
C1 C6 N1 120.6(3) . . ?
C12 C7 C8 119.3(3) . . ?
C12 C7 N1 119.6(3) . . ?
C8 C7 N1 121.1(4) . . ?
C7 C8 C9 119.0(5) . . ?
C10 C9 C8 121.3(4) . . ?
C9 C10 C11 119.6(4) . . ?
C12 C11 C10 119.4(5) . . ?
C7 C12 C11 121.4(4) . . ?
C14 C13 C18 119.1(3) . . ?
C14 C13 N1 120.9(3) . . ?
C18 C13 N1 119.9(4) . . ?
C13 C14 C15 121.2(3) . . ?
C14 C15 C16 120.0(3) . . ?
C17 C16 C15 118.8(3) . . ?
C17 C16 C19 120.1(3) . . ?
C15 C16 C19 121.0(3) . . ?
C16 C17 C18 121.2(3) . . ?
C17 C18 C13 119.7(4) . . ?
C24 C19 C20 115.6(3) . . ?
C24 C19 C16 123.7(3) . . ?
C20 C19 C16 120.6(3) . . ?
N2 C20 C19 125.4(3) . . ?
N2 C20 C21 113.4(3) . . ?
C19 C20 C21 121.2(3) . . ?
N3 C21 C22 124.9(3) . . ?
N3 C21 C20 113.3(3) . . ?
C22 C21 C20 121.7(3) . . ?
C23 C22 C21 116.0(3) . . ?
C23 C22 C25 120.6(4) . . ?
C21 C22 C25 123.4(3) . . ?
C22 C23 C24 122.5(4) . . ?
C22 C23 S1 120.8(3) . . ?
C24 C23 S1 116.6(2) . . ?
C19 C24 C23 122.9(3) . . ?
C19 C24 S2 122.9(2) . . ?
C23 C24 S2 114.1(3) . . ?
C30 C25 C26 118.0(3) . . ?
C30 C25 C22 122.2(3) . . ?
C26 C25 C22 119.8(3) . . ?
C27 C26 C25 121.0(4) . . ?
C26 C27 C28 120.7(3) . . ?
C27 C28 C29 118.3(3) . . ?
C27 C28 N4 121.4(3) . . ?
C29 C28 N4 120.3(4) . . ?
C30 C29 C28 120.3(4) . . ?
C29 C30 C25 121.6(3) . . ?
C32 C31 C36 118.3(5) . . ?
C32 C31 N4 120.2(4) . . ?
C36 C31 N4 121.5(4) . . ?
C33 C32 C31 120.0(5) . . ?
C34 C33 C32 121.5(5) . . ?
C33 C34 C35 119.3(7) . . ?
C36 C35 C34 119.8(6) . . ?
C35 C36 C31 120.9(5) . . ?
C42 C37 C38 118.9(5) . . ?
C42 C37 N4 122.0(4) . . ?
C38 C37 N4 119.1(6) . . ?
C39 C38 C37 120.3(7) . . ?
C40 C39 C38 121.4(7) . . ?
C39 C40 C41 119.9(6) . . ?
C42 C41 C40 119.0(7) . . ?
C37 C42 C41 120.5(5) . . ?
C44 C43 S2 122.7(3) . . ?
C44 C43 S1 121.0(3) . . ?
S2 C43 S1 116.3(2) . . ?
C43 C44 C45 121.3(4) . . ?
C43 C44 C46 119.1(4) . . ?
C45 C44 C46 119.5(4) . . ?
N5 C45 C44 178.4(6) . . ?
C003 C46 C44 178.6(5) . . ?
C48 C47 C49 93.0(13) . . ?
C48 C47 C49 130.2(17) . 2_677 ?
C49 C47 C49 37.2(8) . 2_677 ?
C6 N1 C7 122.1(3) . . ?
C6 N1 C13 119.2(3) . . ?
C7 N1 C13 118.2(3) . . ?
C20 N2 S3 106.1(2) . . ?
C21 N3 S3 105.5(2) . . ?
C28 N4 C37 121.0(4) . . ?
C28 N4 C31 120.1(3) . . ?
C37 N4 C31 118.8(3) . . ?
C43 S1 C23 96.11(17) . . ?
C43 S2 C24 96.86(16) . . ?
N2 S3 N3 101.64(17) . . ?
C47 C48 C49 49.9(11) . . ?
C49 C49 C47 92.6(15) 2_677 . ?
C49 C49 C47 50.2(11) 2_677 2_677 ?
C47 C49 C47 142.8(8) . 2_677 ?
C49 C49 C48 129.7(18) 2_677 . ?
C47 C49 C48 37.2(6) . . ?
C47 C49 C48 179.6(9) 2_677 . ?

_diffrn_measured_fraction_theta_max 0.616
_diffrn_reflns_theta_full        30.62
_diffrn_measured_fraction_theta_full 0.616
_refine_diff_density_max         0.427
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.062
