# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# 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. 
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data_mo_ljl_dss_210421_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2118406'
loop_
_audit_author_name
_audit_author_address
DQSTHREE
;Sichuan industry institute of antibiotics 
China
;
_audit_update_record             
;
2021-10-28 deposited with the CCDC.	2022-03-14 downloaded from the CCDC.
;
_audit_creation_date             2021-04-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H23 Cl N2 O3 S'
_chemical_formula_sum            'C30 H23 Cl N2 O3 S'
_chemical_formula_weight         527.01
_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'
Cl Cl 0.1484 0.1585 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   12.9731(6)
_cell_length_b                   15.1155(6)
_cell_length_c                   13.3582(6)
_cell_angle_alpha                90
_cell_angle_beta                 94.384(2)
_cell_angle_gamma                90
_cell_volume                     2611.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6063
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.439
_cell_measurement_theta_min      2.277
_shelx_estimated_absorpt_T_max   0.972
_shelx_estimated_absorpt_T_min   0.914
_exptl_absorpt_coefficient_mu    0.261
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7011
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1236 before and 0.0715 after correction.
The Ratio of minimum to maximum transmission is 0.9403.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1401
_diffrn_reflns_av_unetI/netI     0.0652
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            57430
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.545
_diffrn_reflns_theta_min         2.038
_diffrn_ambient_temperature      298.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_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           1.4
_diffrn_source_power             0.07
_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                3428
_reflns_number_total             6009
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 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 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.198
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         6009
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1145
_refine_ls_R_factor_gt           0.0518
_refine_ls_restrained_S_all      1.013
_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)+(0.0487P)²+0.7447P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1069
_refine_ls_wR_factor_ref         0.1301
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C6(H6), C18(H18)
2.b Aromatic/amide H refined with riding coordinates:
 N4(H4), C30(H30), C2(H2), C29(H29), C8(H8), C9(H9), C14(H14), C15(H15),
 C16(H16), C17(H17), C20(H20), C21(H21), C22(H22), C24(H24), C25(H25), C26(H26),
  C27(H27), C28(H28)
2.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Cl1 Cl 0.65315(8) 0.58225(7) 0.02503(7) 0.1037(4) Uani 1 1 d . . . . .
S1 S 0.51393(5) 0.31453(4) 0.36264(4) 0.04007(17) Uani 1 1 d . . . . .
O1 O 0.58431(13) 0.32077(11) 0.45031(12) 0.0531(4) Uani 1 1 d . . . . .
O2 O 0.19776(14) 0.68173(11) 0.34585(13) 0.0570(5) Uani 1 1 d . . . . .
O3 O 0.44670(13) 0.23872(10) 0.35394(12) 0.0499(4) Uani 1 1 d . . . . .
C1 C 0.30725(17) 0.49872(14) 0.28450(16) 0.0365(5) Uani 1 1 d . . . . .
N2 N 0.44982(15) 0.40685(12) 0.35535(14) 0.0416(5) Uani 1 1 d . . . . .
C3 C 0.58542(17) 0.31760(14) 0.25605(16) 0.0383(5) Uani 1 1 d . . . . .
N4 N 0.30681(15) 0.35182(12) 0.24790(14) 0.0462(5) Uani 1 1 d . . . . .
H4 H 0.3248 0.2973 0.2436 0.055 Uiso 1 1 calc R U . . .
C30 C 0.0625(3) 0.5474(4) 0.6424(3) 0.1123(17) Uani 1 1 d . . . . .
H30 H 0.0230 0.5320 0.6949 0.135 Uiso 1 1 calc R U . . .
C2 C 0.0658(3) 0.6326(4) 0.6126(3) 0.1034(14) Uani 1 1 d . . . . .
H2 H 0.0309 0.6758 0.6464 0.124 Uiso 1 1 calc R U . . .
C29 C 0.1204(2) 0.6557(2) 0.5330(2) 0.0677(8) Uani 1 1 d . . . . .
H29 H 0.1205 0.7141 0.5112 0.081 Uiso 1 1 calc R U . . .
C4 C 0.17548(18) 0.59220(16) 0.48481(17) 0.0443(6) Uani 1 1 d . . . . .
C5 C 0.22907(18) 0.61923(14) 0.39646(17) 0.0385(5) Uani 1 1 d . . . . .
C6 C 0.32144(17) 0.56780(13) 0.36894(16) 0.0370(5) Uani 1 1 d . . . . .
H6 H 0.3719 0.5527 0.4247 0.044 Uiso 1 1 calc R U . . .
C7 C 0.36332(18) 0.41342(14) 0.29947(17) 0.0382(5) Uani 1 1 d . . . . .
C8 C 0.6716(2) 0.37107(18) 0.2561(2) 0.0581(7) Uani 1 1 d . . . . .
H8 H 0.6934 0.4037 0.3128 0.070 Uiso 1 1 calc R U . . .
C9 C 0.7250(2) 0.3755(2) 0.1711(2) 0.0686(8) Uani 1 1 d . . . . .
H9 H 0.7834 0.4112 0.1712 0.082 Uiso 1 1 calc R U . . .
C10 C 0.6940(2) 0.3282(2) 0.0857(2) 0.0587(7) Uani 1 1 d . . . . .
C11 C 0.7542(3) 0.3338(3) -0.0064(2) 0.0960(12) Uani 1 1 d . . . . .
H11A H 0.7164 0.3047 -0.0615 0.144 Uiso 1 1 calc R U . . .
H11B H 0.8201 0.3055 0.0069 0.144 Uiso 1 1 calc R U . . .
H11C H 0.7645 0.3948 -0.0232 0.144 Uiso 1 1 calc R U . . .
C12 C 0.21466(18) 0.38713(15) 0.20168(17) 0.0431(6) Uani 1 1 d . . . . .
C13 C 0.21072(17) 0.47700(15) 0.22308(16) 0.0381(5) Uani 1 1 d . . . . .
C14 C 0.12819(19) 0.52687(16) 0.18354(17) 0.0454(6) Uani 1 1 d . . . . .
H14 H 0.1247 0.5872 0.1967 0.055 Uiso 1 1 calc R U . . .
C15 C 0.0505(2) 0.48522(19) 0.12381(19) 0.0555(7) Uani 1 1 d . . . . .
H15 H -0.0059 0.5178 0.0972 0.067 Uiso 1 1 calc R U . . .
C16 C 0.0563(2) 0.39578(19) 0.1035(2) 0.0618(8) Uani 1 1 d . . . . .
H16 H 0.0036 0.3690 0.0632 0.074 Uiso 1 1 calc R U . . .
C17 C 0.1388(2) 0.34538(18) 0.1420(2) 0.0578(7) Uani 1 1 d . . . . .
H17 H 0.1428 0.2853 0.1279 0.069 Uiso 1 1 calc R U . . .
C18 C 0.36466(18) 0.58649(14) 0.27192(17) 0.0406(5) Uani 1 1 d . . . . .
H18 H 0.3227 0.6293 0.2316 0.049 Uiso 1 1 calc R U . . .
C19 C 0.47679(19) 0.59492(15) 0.25689(18) 0.0444(6) Uani 1 1 d . . . . .
C20 C 0.5467(2) 0.6242(2) 0.3327(2) 0.0657(8) Uani 1 1 d . . . . .
H20 H 0.5255 0.6335 0.3968 0.079 Uiso 1 1 calc R U . . .
C21 C 0.6478(2) 0.6397(2) 0.3135(3) 0.0881(11) Uani 1 1 d . . . . .
H21 H 0.6944 0.6588 0.3653 0.106 Uiso 1 1 calc R U . . .
C22 C 0.6813(2) 0.6276(2) 0.2193(3) 0.0798(10) Uani 1 1 d . . . . .
H22 H 0.7495 0.6391 0.2067 0.096 Uiso 1 1 calc R U . . .
C23 C 0.6117(2) 0.59808(18) 0.1446(2) 0.0641(8) Uani 1 1 d . . . . .
C24 C 0.5107(2) 0.58149(17) 0.1622(2) 0.0550(7) Uani 1 1 d . . . . .
H24 H 0.4648 0.5612 0.1104 0.066 Uiso 1 1 calc R U . . .
C25 C 0.1166(3) 0.4836(3) 0.5963(3) 0.0970(12) Uani 1 1 d . . . . .
H25 H 0.1141 0.4251 0.6177 0.116 Uiso 1 1 calc R U . . .
C26 C 0.1753(2) 0.50624(19) 0.5171(2) 0.0649(8) Uani 1 1 d . . . . .
H26 H 0.2138 0.4635 0.4865 0.078 Uiso 1 1 calc R U . . .
C27 C 0.5530(2) 0.27042(18) 0.17155(19) 0.0544(7) Uani 1 1 d . . . . .
H27 H 0.4947 0.2347 0.1710 0.065 Uiso 1 1 calc R U . . .
C28 C 0.6080(2) 0.2767(2) 0.0874(2) 0.0660(8) Uani 1 1 d . . . . .
H28 H 0.5858 0.2448 0.0303 0.079 Uiso 1 1 calc R U . . .


_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
Cl1 C23 1.740(3) . ?
S1 O1 1.4319(17) . ?
S1 O3 1.4395(16) . ?
S1 N2 1.6236(19) . ?
S1 C3 1.758(2) . ?
O2 C5 1.213(3) . ?
C1 C6 1.538(3) . ?
C1 C7 1.486(3) . ?
C1 C13 1.481(3) . ?
C1 C18 1.537(3) . ?
N2 C7 1.303(3) . ?
C3 C8 1.380(3) . ?
C3 C27 1.374(3) . ?
N4 H4 0.8600 . ?
N4 C7 1.342(3) . ?
N4 C12 1.408(3) . ?
C30 H30 0.9300 . ?
C30 C2 1.350(6) . ?
C30 C25 1.367(6) . ?
C2 H2 0.9300 . ?
C2 C29 1.367(4) . ?
C29 H29 0.9300 . ?
C29 C4 1.384(4) . ?
C4 C5 1.473(3) . ?
C4 C26 1.369(3) . ?
C5 C6 1.498(3) . ?
C6 H6 0.9800 . ?
C6 C18 1.478(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.376(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.379(4) . ?
C10 C11 1.509(4) . ?
C10 C28 1.362(4) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.390(3) . ?
C12 C17 1.372(3) . ?
C13 C14 1.381(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.387(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.382(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.380(4) . ?
C17 H17 0.9300 . ?
C18 H18 0.9800 . ?
C18 C19 1.489(3) . ?
C19 C20 1.380(4) . ?
C19 C24 1.385(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.375(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.374(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.368(4) . ?
C23 C24 1.372(4) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C25 C26 1.393(4) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C27 C28 1.380(3) . ?
C28 H28 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 S1 O3 117.59(10) . . ?
O1 S1 N2 106.51(10) . . ?
O1 S1 C3 108.53(11) . . ?
O3 S1 N2 112.02(10) . . ?
O3 S1 C3 108.02(10) . . ?
N2 S1 C3 103.19(10) . . ?
C7 C1 C6 117.41(19) . . ?
C7 C1 C18 121.82(19) . . ?
C13 C1 C6 127.29(19) . . ?
C13 C1 C7 105.47(18) . . ?
C13 C1 C18 121.82(19) . . ?
C18 C1 C6 57.47(14) . . ?
C7 N2 S1 120.97(16) . . ?
C8 C3 S1 119.52(18) . . ?
C27 C3 S1 120.31(18) . . ?
C27 C3 C8 120.1(2) . . ?
C7 N4 H4 124.0 . . ?
C7 N4 C12 111.97(19) . . ?
C12 N4 H4 124.0 . . ?
C2 C30 H30 119.6 . . ?
C2 C30 C25 120.8(4) . . ?
C25 C30 H30 119.6 . . ?
C30 C2 H2 119.9 . . ?
C30 C2 C29 120.2(4) . . ?
C29 C2 H2 119.9 . . ?
C2 C29 H29 119.9 . . ?
C2 C29 C4 120.1(3) . . ?
C4 C29 H29 119.9 . . ?
C29 C4 C5 118.2(2) . . ?
C26 C4 C29 119.9(3) . . ?
C26 C4 C5 121.9(2) . . ?
O2 C5 C4 120.3(2) . . ?
O2 C5 C6 120.5(2) . . ?
C4 C5 C6 119.2(2) . . ?
C1 C6 H6 115.8 . . ?
C5 C6 C1 118.64(19) . . ?
C5 C6 H6 115.8 . . ?
C18 C6 C1 61.23(14) . . ?
C18 C6 C5 118.7(2) . . ?
C18 C6 H6 115.8 . . ?
N2 C7 C1 122.30(19) . . ?
N2 C7 N4 130.8(2) . . ?
N4 C7 C1 106.9(2) . . ?
C3 C8 H8 120.4 . . ?
C9 C8 C3 119.1(2) . . ?
C9 C8 H8 120.4 . . ?
C8 C9 H9 119.2 . . ?
C8 C9 C10 121.6(3) . . ?
C10 C9 H9 119.2 . . ?
C9 C10 C11 120.6(3) . . ?
C28 C10 C9 118.0(2) . . ?
C28 C10 C11 121.4(3) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 N4 108.9(2) . . ?
C17 C12 N4 128.9(2) . . ?
C17 C12 C13 122.2(2) . . ?
C12 C13 C1 106.7(2) . . ?
C14 C13 C1 133.6(2) . . ?
C14 C13 C12 119.6(2) . . ?
C13 C14 H14 120.7 . . ?
C13 C14 C15 118.7(2) . . ?
C15 C14 H14 120.7 . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.6(3) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 119.4 . . ?
C17 C16 C15 121.3(3) . . ?
C17 C16 H16 119.4 . . ?
C12 C17 C16 117.6(2) . . ?
C12 C17 H17 121.2 . . ?
C16 C17 H17 121.2 . . ?
C1 C18 H18 112.1 . . ?
C6 C18 C1 61.30(14) . . ?
C6 C18 H18 112.1 . . ?
C6 C18 C19 125.1(2) . . ?
C19 C18 C1 125.11(19) . . ?
C19 C18 H18 112.1 . . ?
C20 C19 C18 121.5(2) . . ?
C20 C19 C24 118.7(2) . . ?
C24 C19 C18 119.5(2) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.0(3) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 119.3 . . ?
C22 C21 C20 121.4(3) . . ?
C22 C21 H21 119.3 . . ?
C21 C22 H22 120.9 . . ?
C23 C22 C21 118.3(3) . . ?
C23 C22 H22 120.9 . . ?
C22 C23 Cl1 118.8(2) . . ?
C22 C23 C24 121.3(3) . . ?
C24 C23 Cl1 119.9(3) . . ?
C19 C24 H24 119.9 . . ?
C23 C24 C19 120.2(3) . . ?
C23 C24 H24 119.9 . . ?
C30 C25 H25 120.1 . . ?
C30 C25 C26 119.8(4) . . ?
C26 C25 H25 120.1 . . ?
C4 C26 C25 119.1(3) . . ?
C4 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
C3 C27 H27 120.4 . . ?
C3 C27 C28 119.3(2) . . ?
C28 C27 H27 120.4 . . ?
C10 C28 C27 121.9(3) . . ?
C10 C28 H28 119.1 . . ?
C27 C28 H28 119.1 . . ?

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
Cl1 C23 C24 C19 -179.2(2) . . . . ?
S1 N2 C7 C1 -174.84(15) . . . . ?
S1 N2 C7 N4 6.6(3) . . . . ?
S1 C3 C8 C9 -177.7(2) . . . . ?
S1 C3 C27 C28 177.4(2) . . . . ?
O1 S1 N2 C7 -162.61(18) . . . . ?
O1 S1 C3 C8 -36.7(2) . . . . ?
O1 S1 C3 C27 146.4(2) . . . . ?
O2 C5 C6 C1 -79.4(3) . . . . ?
O2 C5 C6 C18 -8.4(3) . . . . ?
O3 S1 N2 C7 -32.8(2) . . . . ?
O3 S1 C3 C8 -165.2(2) . . . . ?
O3 S1 C3 C27 17.9(2) . . . . ?
C1 C6 C18 C19 -114.6(2) . . . . ?
C1 C13 C14 C15 176.8(2) . . . . ?
C1 C18 C19 C20 -106.1(3) . . . . ?
C1 C18 C19 C24 80.4(3) . . . . ?
N2 S1 C3 C8 76.0(2) . . . . ?
N2 S1 C3 C27 -100.9(2) . . . . ?
C3 S1 N2 C7 83.2(2) . . . . ?
C3 C8 C9 C10 0.5(4) . . . . ?
C3 C27 C28 C10 0.2(4) . . . . ?
N4 C12 C13 C1 1.2(2) . . . . ?
N4 C12 C13 C14 178.37(19) . . . . ?
N4 C12 C17 C16 -178.5(2) . . . . ?
C30 C2 C29 C4 -2.3(5) . . . . ?
C30 C25 C26 C4 -1.8(5) . . . . ?
C2 C30 C25 C26 -0.5(6) . . . . ?
C2 C29 C4 C5 177.2(3) . . . . ?
C2 C29 C4 C26 0.0(4) . . . . ?
C29 C4 C5 O2 -26.5(3) . . . . ?
C29 C4 C5 C6 154.5(2) . . . . ?
C29 C4 C26 C25 2.1(4) . . . . ?
C4 C5 C6 C1 99.6(2) . . . . ?
C4 C5 C6 C18 170.59(19) . . . . ?
C5 C4 C26 C25 -175.0(3) . . . . ?
C5 C6 C18 C1 -108.8(2) . . . . ?
C5 C6 C18 C19 136.5(2) . . . . ?
C6 C1 C7 N2 -27.8(3) . . . . ?
C6 C1 C7 N4 151.12(19) . . . . ?
C6 C1 C13 C12 -146.6(2) . . . . ?
C6 C1 C13 C14 36.8(4) . . . . ?
C6 C1 C18 C19 114.6(3) . . . . ?
C6 C18 C19 C20 -29.0(3) . . . . ?
C6 C18 C19 C24 157.4(2) . . . . ?
C7 C1 C6 C5 -139.1(2) . . . . ?
C7 C1 C6 C18 112.0(2) . . . . ?
C7 C1 C13 C12 -2.4(2) . . . . ?
C7 C1 C13 C14 -179.0(2) . . . . ?
C7 C1 C18 C6 -104.3(2) . . . . ?
C7 C1 C18 C19 10.3(3) . . . . ?
C7 N4 C12 C13 0.6(3) . . . . ?
C7 N4 C12 C17 178.8(2) . . . . ?
C8 C3 C27 C28 0.5(4) . . . . ?
C8 C9 C10 C11 -179.6(3) . . . . ?
C8 C9 C10 C28 0.2(4) . . . . ?
C9 C10 C28 C27 -0.5(4) . . . . ?
C11 C10 C28 C27 179.3(3) . . . . ?
C12 N4 C7 C1 -2.1(2) . . . . ?
C12 N4 C7 N2 176.6(2) . . . . ?
C12 C13 C14 C15 0.6(3) . . . . ?
C13 C1 C6 C5 1.4(3) . . . . ?
C13 C1 C6 C18 -107.5(2) . . . . ?
C13 C1 C7 N2 -176.2(2) . . . . ?
C13 C1 C7 N4 2.7(2) . . . . ?
C13 C1 C18 C6 116.7(2) . . . . ?
C13 C1 C18 C19 -128.7(2) . . . . ?
C13 C12 C17 C16 -0.5(4) . . . . ?
C13 C14 C15 C16 -0.6(4) . . . . ?
C14 C15 C16 C17 0.1(4) . . . . ?
C15 C16 C17 C12 0.5(4) . . . . ?
C17 C12 C13 C1 -177.2(2) . . . . ?
C17 C12 C13 C14 0.0(3) . . . . ?
C18 C1 C6 C5 108.9(2) . . . . ?
C18 C1 C7 N2 39.2(3) . . . . ?
C18 C1 C7 N4 -141.9(2) . . . . ?
C18 C1 C13 C12 142.3(2) . . . . ?
C18 C1 C13 C14 -34.4(3) . . . . ?
C18 C19 C20 C21 -173.5(3) . . . . ?
C18 C19 C24 C23 173.1(2) . . . . ?
C19 C20 C21 C22 0.7(5) . . . . ?
C20 C19 C24 C23 -0.7(4) . . . . ?
C20 C21 C22 C23 -1.0(5) . . . . ?
C21 C22 C23 Cl1 -179.9(3) . . . . ?
C21 C22 C23 C24 0.5(5) . . . . ?
C22 C23 C24 C19 0.4(4) . . . . ?
C24 C19 C20 C21 0.2(4) . . . . ?
C25 C30 C2 C29 2.5(6) . . . . ?
C26 C4 C5 O2 150.7(3) . . . . ?
C26 C4 C5 C6 -28.3(3) . . . . ?
C27 C3 C8 C9 -0.8(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_ljl_0918_150k_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2118408'
loop_
_audit_author_name
_audit_author_address
DQSSIX
;Sichuan industry institute of antibiotics 
China
;
_audit_update_record             
;
2021-10-28 deposited with the CCDC.	2022-03-14 downloaded from the CCDC.
;
_audit_creation_date             2021-09-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H22 N2 O3 S'
_chemical_formula_sum            'C30 H22 N2 O3 S'
_chemical_formula_weight         490.55
_chemical_absolute_configuration ad
_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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   21.023(3)
_cell_length_b                   12.4076(16)
_cell_length_c                   18.781(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4899.0(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9871
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.395
_cell_measurement_theta_min      2.168
_shelx_estimated_absorpt_T_max   0.974
_shelx_estimated_absorpt_T_min   0.948
_exptl_absorpt_coefficient_mu    0.168
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6720
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1231 before and 0.0727 after correction.
The Ratio of minimum to maximum transmission is 0.9013.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       blcok
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0676
_diffrn_reflns_av_unetI/netI     0.0586
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            43968
_diffrn_reflns_point_group_measured_fraction_full 0.954
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.557
_diffrn_reflns_theta_min         1.906
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_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           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.830
_reflns_Friedel_fraction_full    0.905
_reflns_Friedel_fraction_max     0.879
_reflns_number_gt                8787
_reflns_number_total             10630
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 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 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.189
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details 
;
 Flack x determined using 3274 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.46(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     651
_refine_ls_number_reflns         10630
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0422
_refine_ls_restrained_S_all      1.017
_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)+(0.0421P)²+0.6828P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0929
_refine_ls_wR_factor_ref         0.1018
_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.a Ternary CH refined with riding coordinates:
 C6(H6), C37(H37)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C18(H18),
 C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C27(H27), C28(H28),
  C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C39(H39), C40(H40),
 C44(H44), C45(H45), C46(H46), C47(H47), C51(H51), C52(H52), C54(H54), C55(H55),
  C56(H56), C57(H57), C58(H58), C59(H59), C60(H60)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C42(H42A,H42B,H42C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
S1 S 0.63917(4) 0.53025(6) 0.47785(5) 0.02793(18) Uani 1 1 d . . . . .
S2 S 0.34223(4) 0.74183(6) 0.52866(5) 0.03032(18) Uani 1 1 d . . . . .
O1 O 0.57852(10) 0.39015(18) 0.59035(14) 0.0334(6) Uani 1 1 d . . . . .
O2 O 0.69179(11) 0.57967(18) 0.44250(14) 0.0353(6) Uani 1 1 d . . . . .
O3 O 0.59160(12) 0.59538(18) 0.51039(15) 0.0389(6) Uani 1 1 d . . . . .
O4 O 0.39438(13) 0.8038(2) 0.50382(16) 0.0467(7) Uani 1 1 d . . . . .
O5 O 0.41143(11) 0.6099(2) 0.41382(15) 0.0391(6) Uani 1 1 d . . . . .
O6 O 0.28739(12) 0.79433(17) 0.55693(14) 0.0349(6) Uani 1 1 d . . . . .
N1 N 0.67224(11) 0.45414(19) 0.54083(14) 0.0229(6) Uani 1 1 d . . . . .
N2 N 0.78817(14) 0.2653(2) 0.70952(15) 0.0317(7) Uani 1 1 d . . . . .
N3 N 0.31510(12) 0.6701(2) 0.46011(14) 0.0248(6) Uani 1 1 d . . . . .
N4 N 0.20642(13) 0.4739(2) 0.28896(15) 0.0275(6) Uani 1 1 d . . . . .
C1 C 0.5164(3) 0.2165(3) 0.2737(3) 0.0627(14) Uani 1 1 d . . . . .
H1A H 0.4710 0.2082 0.2842 0.094 Uiso 1 1 calc R U . . .
H1B H 0.5374 0.1462 0.2772 0.094 Uiso 1 1 calc R U . . .
H1C H 0.5216 0.2451 0.2255 0.094 Uiso 1 1 calc R U . . .
C2 C 0.5459(2) 0.2936(3) 0.3267(2) 0.0434(10) Uani 1 1 d . . . . .
C3 C 0.6107(2) 0.3149(3) 0.3227(2) 0.0406(9) Uani 1 1 d . . . . .
H3 H 0.6358 0.2789 0.2880 0.049 Uiso 1 1 calc R U . . .
C4 C 0.63934(18) 0.3875(3) 0.3683(2) 0.0345(8) Uani 1 1 d . . . . .
H4 H 0.6835 0.4026 0.3645 0.041 Uiso 1 1 calc R U . . .
C5 C 0.60248(16) 0.4381(3) 0.41970(19) 0.0287(7) Uani 1 1 d . . . . .
C6 C 0.74183(14) 0.4406(2) 0.55100(17) 0.0210(6) Uani 1 1 d . . . . .
H6 H 0.7625 0.5120 0.5596 0.025 Uiso 1 1 calc R U . . .
C7 C 0.74237(14) 0.3737(2) 0.61797(16) 0.0221(6) Uani 1 1 d . . . . .
C8 C 0.79584(16) 0.3304(2) 0.65469(18) 0.0264(7) Uani 1 1 d . . . . .
C9 C 0.86177(16) 0.3531(3) 0.63100(19) 0.0311(8) Uani 1 1 d . . . . .
C10 C 0.88587(19) 0.4573(3) 0.6331(3) 0.0492(11) Uani 1 1 d . . . . .
H10 H 0.8600 0.5149 0.6497 0.059 Uiso 1 1 calc R U . . .
C11 C 0.9476(2) 0.4770(4) 0.6110(3) 0.0656(14) Uani 1 1 d . . . . .
H11 H 0.9641 0.5483 0.6123 0.079 Uiso 1 1 calc R U . . .
C12 C 0.9851(2) 0.3932(5) 0.5871(3) 0.0650(14) Uani 1 1 d . . . . .
H12 H 1.0280 0.4062 0.5736 0.078 Uiso 1 1 calc R U . . .
C13 C 0.51061(19) 0.3449(3) 0.3785(2) 0.0447(10) Uani 1 1 d . . . . .
H13 H 0.4664 0.3301 0.3820 0.054 Uiso 1 1 calc R U . . .
C14 C 0.53786(17) 0.4177(3) 0.4259(2) 0.0374(9) Uani 1 1 d . . . . .
H14 H 0.5130 0.4524 0.4614 0.045 Uiso 1 1 calc R U . . .
C15 C 0.63606(15) 0.3967(2) 0.59079(18) 0.0245(7) Uani 1 1 d . . . . .
C16 C 0.68241(15) 0.3475(2) 0.63947(17) 0.0228(6) Uani 1 1 d . . . . .
C17 C 0.77362(14) 0.3827(2) 0.48895(16) 0.0217(6) Uani 1 1 d . . . . .
C18 C 0.75065(15) 0.2831(2) 0.46672(18) 0.0274(7) Uani 1 1 d . . . . .
H18 H 0.7155 0.2513 0.4905 0.033 Uiso 1 1 calc R U . . .
C19 C 0.77874(17) 0.2304(3) 0.41022(19) 0.0332(8) Uani 1 1 d . . . . .
H19 H 0.7626 0.1628 0.3948 0.040 Uiso 1 1 calc R U . . .
C20 C 0.83025(17) 0.2760(3) 0.3761(2) 0.0377(9) Uani 1 1 d . . . . .
H20 H 0.8493 0.2403 0.3368 0.045 Uiso 1 1 calc R U . . .
C21 C 0.85415(17) 0.3737(3) 0.3993(2) 0.0364(8) Uani 1 1 d . . . . .
H21 H 0.8901 0.4045 0.3763 0.044 Uiso 1 1 calc R U . . .
C22 C 0.82584(15) 0.4269(3) 0.45573(19) 0.0289(7) Uani 1 1 d . . . . .
H22 H 0.8425 0.4939 0.4716 0.035 Uiso 1 1 calc R U . . .
C23 C 0.9605(2) 0.2909(4) 0.5829(3) 0.0603(13) Uani 1 1 d . . . . .
H23 H 0.9858 0.2337 0.5648 0.072 Uiso 1 1 calc R U . . .
C24 C 0.89905(18) 0.2709(3) 0.6050(3) 0.0464(10) Uani 1 1 d . . . . .
H24 H 0.8823 0.1999 0.6022 0.056 Uiso 1 1 calc R U . . .
C25 C 0.72769(17) 0.2413(3) 0.73290(18) 0.0309(8) Uani 1 1 d . . . . .
C26 C 0.67206(17) 0.2806(2) 0.69929(18) 0.0283(7) Uani 1 1 d . . . . .
C27 C 0.61153(19) 0.2517(3) 0.7262(2) 0.0377(9) Uani 1 1 d . . . . .
H27 H 0.5739 0.2765 0.7035 0.045 Uiso 1 1 calc R U . . .
C28 C 0.6079(2) 0.1873(3) 0.7855(2) 0.0506(12) Uani 1 1 d . . . . .
H28 H 0.5674 0.1686 0.8043 0.061 Uiso 1 1 calc R U . . .
C29 C 0.6629(2) 0.1490(3) 0.8185(2) 0.0510(12) Uani 1 1 d . . . . .
H29 H 0.6592 0.1047 0.8596 0.061 Uiso 1 1 calc R U . . .
C30 C 0.7214(2) 0.1737(3) 0.7932(2) 0.0431(10) Uani 1 1 d . . . . .
H30 H 0.7582 0.1457 0.8159 0.052 Uiso 1 1 calc R U . . .
C31 C 0.0097(2) 0.5846(5) 0.4206(3) 0.0643(14) Uani 1 1 d . . . . .
H31 H -0.0318 0.5938 0.4397 0.077 Uiso 1 1 calc R U . . .
C32 C 0.0348(2) 0.4833(4) 0.4155(3) 0.0586(12) Uani 1 1 d . . . . .
H32 H 0.0108 0.4227 0.4306 0.070 Uiso 1 1 calc R U . . .
C33 C 0.09490(17) 0.4696(3) 0.3885(2) 0.0407(9) Uani 1 1 d . . . . .
H33 H 0.1122 0.3991 0.3847 0.049 Uiso 1 1 calc R U . . .
C34 C 0.13064(16) 0.5576(3) 0.36675(19) 0.0298(7) Uani 1 1 d . . . . .
C35 C 0.19672(15) 0.5398(2) 0.34288(17) 0.0243(6) Uani 1 1 d . . . . .
C36 C 0.24869(15) 0.5867(2) 0.38049(17) 0.0228(6) Uani 1 1 d . . . . .
C37 C 0.24606(14) 0.6535(2) 0.44760(17) 0.0234(6) Uani 1 1 d . . . . .
H37 H 0.2245 0.7239 0.4382 0.028 Uiso 1 1 calc R U . . .
C38 C 0.36952(15) 0.6464(3) 0.59014(19) 0.0285(7) Uani 1 1 d . . . . .
C39 C 0.43097(17) 0.6076(3) 0.5846(2) 0.0375(8) Uani 1 1 d . . . . .
H39 H 0.4589 0.6338 0.5488 0.045 Uiso 1 1 calc R U . . .
C40 C 0.45099(18) 0.5292(3) 0.6325(2) 0.0409(9) Uani 1 1 d . . . . .
H40 H 0.4929 0.5010 0.6288 0.049 Uiso 1 1 calc R U . . .
C41 C 0.41126(19) 0.4916(3) 0.6854(2) 0.0389(9) Uani 1 1 d . . . . .
C42 C 0.4339(2) 0.4113(3) 0.7403(3) 0.0552(12) Uani 1 1 d . . . . .
H42A H 0.4724 0.3754 0.7229 0.083 Uiso 1 1 calc R U . . .
H42B H 0.4006 0.3574 0.7485 0.083 Uiso 1 1 calc R U . . .
H42C H 0.4433 0.4488 0.7849 0.083 Uiso 1 1 calc R U . . .
C43 C 0.26761(16) 0.4539(2) 0.26700(17) 0.0276(7) Uani 1 1 d . . . . .
C44 C 0.27575(19) 0.3857(3) 0.20745(19) 0.0341(8) Uani 1 1 d . . . . .
H44 H 0.2397 0.3543 0.1850 0.041 Uiso 1 1 calc R U . . .
C45 C 0.3357(2) 0.3649(3) 0.1820(2) 0.0415(9) Uani 1 1 d . . . . .
H45 H 0.3410 0.3198 0.1415 0.050 Uiso 1 1 calc R U . . .
C46 C 0.38887(19) 0.4091(3) 0.2151(2) 0.0398(9) Uani 1 1 d . . . . .
H46 H 0.4300 0.3940 0.1967 0.048 Uiso 1 1 calc R U . . .
C47 C 0.38291(18) 0.4745(3) 0.2738(2) 0.0347(8) Uani 1 1 d . . . . .
H47 H 0.4197 0.5034 0.2962 0.042 Uiso 1 1 calc R U . . .
C48 C 0.32215(16) 0.4981(2) 0.30040(18) 0.0277(7) Uani 1 1 d . . . . .
C49 C 0.30932(15) 0.5649(2) 0.36052(17) 0.0240(7) Uani 1 1 d . . . . .
C50 C 0.35416(16) 0.6152(3) 0.41156(18) 0.0272(7) Uani 1 1 d . . . . .
C51 C 0.0438(2) 0.6740(4) 0.3983(3) 0.0599(14) Uani 1 1 d . . . . .
H51 H 0.0257 0.7440 0.4014 0.072 Uiso 1 1 calc R U . . .
C52 C 0.10507(18) 0.6601(3) 0.3712(2) 0.0436(10) Uani 1 1 d . . . . .
H52 H 0.1291 0.7207 0.3560 0.052 Uiso 1 1 calc R U . . .
C53 C 0.21345(15) 0.5947(2) 0.50827(17) 0.0232(6) Uani 1 1 d . . . . .
C54 C 0.23544(16) 0.4942(2) 0.53004(19) 0.0287(7) Uani 1 1 d . . . . .
H54 H 0.2702 0.4616 0.5059 0.034 Uiso 1 1 calc R U . . .
C55 C 0.20698(18) 0.4418(3) 0.5865(2) 0.0359(8) Uani 1 1 d . . . . .
H55 H 0.2228 0.3739 0.6019 0.043 Uiso 1 1 calc R U . . .
C56 C 0.15561(19) 0.4878(3) 0.6206(2) 0.0415(9) Uani 1 1 d . . . . .
H56 H 0.1358 0.4515 0.6592 0.050 Uiso 1 1 calc R U . . .
C57 C 0.13308(18) 0.5866(3) 0.5984(2) 0.0402(9) Uani 1 1 d . . . . .
H57 H 0.0978 0.6182 0.6221 0.048 Uiso 1 1 calc R U . . .
C58 C 0.16158(16) 0.6405(3) 0.54187(19) 0.0296(7) Uani 1 1 d . . . . .
H58 H 0.1455 0.7082 0.5265 0.036 Uiso 1 1 calc R U . . .
C59 C 0.32804(16) 0.6081(3) 0.64131(19) 0.0304(7) Uani 1 1 d . . . . .
H59 H 0.2857 0.6347 0.6438 0.037 Uiso 1 1 calc R U . . .
C60 C 0.34890(18) 0.5306(3) 0.6888(2) 0.0363(8) Uani 1 1 d . . . . .
H60 H 0.3206 0.5037 0.7240 0.044 Uiso 1 1 calc R U . . .


_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 O2 1.429(2) . ?
S1 O3 1.424(3) . ?
S1 N1 1.666(3) . ?
S1 C5 1.759(3) . ?
S2 O4 1.418(3) . ?
S2 O6 1.427(3) . ?
S2 N3 1.666(3) . ?
S2 C38 1.750(3) . ?
O1 C15 1.212(4) . ?
O5 C50 1.206(4) . ?
N1 C6 1.485(4) . ?
N1 C15 1.402(4) . ?
N2 C8 1.319(4) . ?
N2 C25 1.378(5) . ?
N3 C37 1.485(4) . ?
N3 C50 1.403(4) . ?
N4 C35 1.317(4) . ?
N4 C43 1.373(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.513(5) . ?
C2 C3 1.391(6) . ?
C2 C13 1.380(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.380(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.388(5) . ?
C5 C14 1.387(5) . ?
C6 H6 1.0000 . ?
C6 C7 1.507(4) . ?
C6 C17 1.523(4) . ?
C7 C8 1.424(4) . ?
C7 C16 1.363(4) . ?
C8 C9 1.483(5) . ?
C9 C10 1.389(5) . ?
C9 C24 1.376(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.384(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.381(7) . ?
C12 H12 0.9500 . ?
C12 C23 1.373(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.391(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.469(5) . ?
C16 C26 1.414(4) . ?
C17 C18 1.391(4) . ?
C17 C22 1.376(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.379(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.379(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.383(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.383(5) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.378(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.416(5) . ?
C25 C30 1.415(5) . ?
C26 C27 1.416(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.373(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.396(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.353(6) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.367(7) . ?
C31 C51 1.386(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.371(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.387(5) . ?
C34 C35 1.477(5) . ?
C34 C52 1.383(5) . ?
C35 C36 1.425(4) . ?
C36 C37 1.509(4) . ?
C36 C49 1.356(4) . ?
C37 H37 1.0000 . ?
C37 C53 1.516(4) . ?
C38 C39 1.383(5) . ?
C38 C59 1.382(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.390(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.379(6) . ?
C41 C42 1.510(5) . ?
C41 C60 1.399(5) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.413(5) . ?
C43 C48 1.417(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.373(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.391(6) . ?
C46 H46 0.9500 . ?
C46 C47 1.375(5) . ?
C47 H47 0.9500 . ?
C47 C48 1.402(5) . ?
C48 C49 1.427(5) . ?
C49 C50 1.482(5) . ?
C51 H51 0.9500 . ?
C51 C52 1.396(6) . ?
C52 H52 0.9500 . ?
C53 C54 1.391(4) . ?
C53 C58 1.382(5) . ?
C54 H54 0.9500 . ?
C54 C55 1.381(5) . ?
C55 H55 0.9500 . ?
C55 C56 1.379(5) . ?
C56 H56 0.9500 . ?
C56 C57 1.379(5) . ?
C57 H57 0.9500 . ?
C57 C58 1.391(5) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
C59 C60 1.383(5) . ?
C60 H60 0.9500 . ?

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
O2 S1 N1 104.49(14) . . ?
O2 S1 C5 109.27(16) . . ?
O3 S1 O2 119.99(15) . . ?
O3 S1 N1 108.07(15) . . ?
O3 S1 C5 109.11(16) . . ?
N1 S1 C5 104.80(14) . . ?
O4 S2 O6 119.98(16) . . ?
O4 S2 N3 107.46(16) . . ?
O4 S2 C38 109.28(17) . . ?
O6 S2 N3 104.77(14) . . ?
O6 S2 C38 109.16(16) . . ?
N3 S2 C38 105.12(14) . . ?
C6 N1 S1 124.5(2) . . ?
C15 N1 S1 122.5(2) . . ?
C15 N1 C6 113.0(2) . . ?
C8 N2 C25 119.6(3) . . ?
C37 N3 S2 122.1(2) . . ?
C50 N3 S2 124.1(2) . . ?
C50 N3 C37 113.7(3) . . ?
C35 N4 C43 119.2(3) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C3 C2 C1 119.2(4) . . ?
C13 C2 C1 122.4(4) . . ?
C13 C2 C3 118.4(3) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.2(4) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 H4 120.6 . . ?
C3 C4 C5 118.9(4) . . ?
C5 C4 H4 120.6 . . ?
C4 C5 S1 118.8(3) . . ?
C14 C5 S1 119.7(3) . . ?
C14 C5 C4 121.5(3) . . ?
N1 C6 H6 110.5 . . ?
N1 C6 C7 100.2(2) . . ?
N1 C6 C17 112.8(3) . . ?
C7 C6 H6 110.5 . . ?
C7 C6 C17 112.1(2) . . ?
C17 C6 H6 110.5 . . ?
C8 C7 C6 128.2(3) . . ?
C16 C7 C6 111.8(3) . . ?
C16 C7 C8 119.8(3) . . ?
N2 C8 C7 120.9(3) . . ?
N2 C8 C9 117.7(3) . . ?
C7 C8 C9 121.4(3) . . ?
C10 C9 C8 120.6(3) . . ?
C24 C9 C8 119.9(3) . . ?
C24 C9 C10 119.5(4) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.9(4) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.0(5) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 120.0 . . ?
C23 C12 C11 119.9(4) . . ?
C23 C12 H12 120.0 . . ?
C2 C13 H13 119.0 . . ?
C2 C13 C14 122.0(4) . . ?
C14 C13 H13 119.0 . . ?
C5 C14 C13 117.9(4) . . ?
C5 C14 H14 121.0 . . ?
C13 C14 H14 121.0 . . ?
O1 C15 N1 124.8(3) . . ?
O1 C15 C16 129.7(3) . . ?
N1 C15 C16 105.5(3) . . ?
C7 C16 C15 109.3(3) . . ?
C7 C16 C26 121.2(3) . . ?
C26 C16 C15 129.5(3) . . ?
C18 C17 C6 119.7(3) . . ?
C22 C17 C6 120.6(3) . . ?
C22 C17 C18 119.6(3) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.2(3) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 120.0(3) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 120.1 . . ?
C19 C20 C21 119.9(3) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.2(3) . . ?
C22 C21 H21 119.9 . . ?
C17 C22 C21 120.1(3) . . ?
C17 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C12 C23 H23 119.9 . . ?
C12 C23 C24 120.2(4) . . ?
C24 C23 H23 119.9 . . ?
C9 C24 C23 120.5(4) . . ?
C9 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
N2 C25 C26 123.1(3) . . ?
N2 C25 C30 118.0(3) . . ?
C30 C25 C26 118.9(3) . . ?
C16 C26 C25 115.4(3) . . ?
C16 C26 C27 124.8(3) . . ?
C27 C26 C25 119.7(3) . . ?
C26 C27 H27 120.4 . . ?
C28 C27 C26 119.2(4) . . ?
C28 C27 H27 120.4 . . ?
C27 C28 H28 119.6 . . ?
C27 C28 C29 120.8(4) . . ?
C29 C28 H28 119.6 . . ?
C28 C29 H29 119.4 . . ?
C30 C29 C28 121.3(4) . . ?
C30 C29 H29 119.4 . . ?
C25 C30 H30 119.9 . . ?
C29 C30 C25 120.1(4) . . ?
C29 C30 H30 119.9 . . ?
C32 C31 H31 119.5 . . ?
C32 C31 C51 120.9(4) . . ?
C51 C31 H31 119.5 . . ?
C31 C32 H32 120.1 . . ?
C31 C32 C33 119.8(4) . . ?
C33 C32 H32 120.1 . . ?
C32 C33 H33 119.7 . . ?
C32 C33 C34 120.6(4) . . ?
C34 C33 H33 119.7 . . ?
C33 C34 C35 118.7(3) . . ?
C52 C34 C33 119.7(3) . . ?
C52 C34 C35 121.5(3) . . ?
N4 C35 C34 118.2(3) . . ?
N4 C35 C36 121.0(3) . . ?
C36 C35 C34 120.6(3) . . ?
C35 C36 C37 127.6(3) . . ?
C49 C36 C35 120.2(3) . . ?
C49 C36 C37 112.0(3) . . ?
N3 C37 C36 99.9(2) . . ?
N3 C37 H37 110.4 . . ?
N3 C37 C53 113.0(3) . . ?
C36 C37 H37 110.4 . . ?
C36 C37 C53 112.3(2) . . ?
C53 C37 H37 110.4 . . ?
C39 C38 S2 119.5(3) . . ?
C59 C38 S2 119.0(3) . . ?
C59 C38 C39 121.5(3) . . ?
C38 C39 H39 120.7 . . ?
C38 C39 C40 118.6(4) . . ?
C40 C39 H39 120.7 . . ?
C39 C40 H40 119.3 . . ?
C41 C40 C39 121.3(3) . . ?
C41 C40 H40 119.3 . . ?
C40 C41 C42 121.6(4) . . ?
C40 C41 C60 118.9(4) . . ?
C60 C41 C42 119.5(4) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N4 C43 C44 117.3(3) . . ?
N4 C43 C48 123.7(3) . . ?
C44 C43 C48 119.0(3) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 C43 119.9(4) . . ?
C45 C44 H44 120.0 . . ?
C44 C45 H45 119.7 . . ?
C44 C45 C46 120.5(3) . . ?
C46 C45 H45 119.7 . . ?
C45 C46 H46 119.4 . . ?
C47 C46 C45 121.2(3) . . ?
C47 C46 H46 119.4 . . ?
C46 C47 H47 120.3 . . ?
C46 C47 C48 119.5(4) . . ?
C48 C47 H47 120.3 . . ?
C43 C48 C49 115.0(3) . . ?
C47 C48 C43 119.9(3) . . ?
C47 C48 C49 125.1(3) . . ?
C36 C49 C48 120.8(3) . . ?
C36 C49 C50 109.6(3) . . ?
C48 C49 C50 129.5(3) . . ?
O5 C50 N3 126.0(3) . . ?
O5 C50 C49 129.4(3) . . ?
N3 C50 C49 104.6(3) . . ?
C31 C51 H51 120.4 . . ?
C31 C51 C52 119.2(4) . . ?
C52 C51 H51 120.4 . . ?
C34 C52 C51 119.7(4) . . ?
C34 C52 H52 120.2 . . ?
C51 C52 H52 120.2 . . ?
C54 C53 C37 120.1(3) . . ?
C58 C53 C37 120.2(3) . . ?
C58 C53 C54 119.7(3) . . ?
C53 C54 H54 119.9 . . ?
C55 C54 C53 120.3(3) . . ?
C55 C54 H54 119.9 . . ?
C54 C55 H55 120.0 . . ?
C56 C55 C54 120.0(3) . . ?
C56 C55 H55 120.0 . . ?
C55 C56 H56 120.1 . . ?
C57 C56 C55 119.8(3) . . ?
C57 C56 H56 120.1 . . ?
C56 C57 H57 119.7 . . ?
C56 C57 C58 120.7(3) . . ?
C58 C57 H57 119.7 . . ?
C53 C58 C57 119.4(3) . . ?
C53 C58 H58 120.3 . . ?
C57 C58 H58 120.3 . . ?
C38 C59 H59 120.4 . . ?
C38 C59 C60 119.2(3) . . ?
C60 C59 H59 120.4 . . ?
C41 C60 H60 119.7 . . ?
C59 C60 C41 120.6(4) . . ?
C59 C60 H60 119.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 N1 C6 C7 175.0(2) . . . . ?
S1 N1 C6 C17 -65.7(3) . . . . ?
S1 N1 C15 O1 5.5(4) . . . . ?
S1 N1 C15 C16 -175.8(2) . . . . ?
S1 C5 C14 C13 179.5(3) . . . . ?
S2 N3 C37 C36 179.3(2) . . . . ?
S2 N3 C37 C53 -61.1(3) . . . . ?
S2 N3 C50 O5 2.2(5) . . . . ?
S2 N3 C50 C49 -179.4(2) . . . . ?
S2 C38 C39 C40 -177.9(3) . . . . ?
S2 C38 C59 C60 178.3(3) . . . . ?
O1 C15 C16 C7 177.6(3) . . . . ?
O1 C15 C16 C26 -0.9(5) . . . . ?
O2 S1 N1 C6 -3.3(3) . . . . ?
O2 S1 N1 C15 175.9(2) . . . . ?
O2 S1 C5 C4 29.5(3) . . . . ?
O2 S1 C5 C14 -150.3(3) . . . . ?
O3 S1 N1 C6 -132.1(2) . . . . ?
O3 S1 N1 C15 47.1(3) . . . . ?
O3 S1 C5 C4 162.5(3) . . . . ?
O3 S1 C5 C14 -17.4(3) . . . . ?
O4 S2 N3 C37 -140.1(2) . . . . ?
O4 S2 N3 C50 43.6(3) . . . . ?
O4 S2 C38 C39 -28.7(3) . . . . ?
O4 S2 C38 C59 154.2(3) . . . . ?
O6 S2 N3 C37 -11.4(3) . . . . ?
O6 S2 N3 C50 172.3(2) . . . . ?
O6 S2 C38 C39 -161.7(3) . . . . ?
O6 S2 C38 C59 21.2(3) . . . . ?
N1 S1 C5 C4 -82.0(3) . . . . ?
N1 S1 C5 C14 98.2(3) . . . . ?
N1 C6 C7 C8 177.8(3) . . . . ?
N1 C6 C7 C16 3.6(3) . . . . ?
N1 C6 C17 C18 -53.9(4) . . . . ?
N1 C6 C17 C22 127.7(3) . . . . ?
N1 C15 C16 C7 -1.0(3) . . . . ?
N1 C15 C16 C26 -179.5(3) . . . . ?
N2 C8 C9 C10 -117.8(4) . . . . ?
N2 C8 C9 C24 63.8(5) . . . . ?
N2 C25 C26 C16 -0.3(4) . . . . ?
N2 C25 C26 C27 179.5(3) . . . . ?
N2 C25 C30 C29 179.2(3) . . . . ?
N3 S2 C38 C39 86.4(3) . . . . ?
N3 S2 C38 C59 -90.8(3) . . . . ?
N3 C37 C53 C54 -56.3(4) . . . . ?
N3 C37 C53 C58 124.1(3) . . . . ?
N4 C35 C36 C37 -172.9(3) . . . . ?
N4 C35 C36 C49 0.8(4) . . . . ?
N4 C43 C44 C45 178.4(3) . . . . ?
N4 C43 C48 C47 -179.2(3) . . . . ?
N4 C43 C48 C49 1.1(4) . . . . ?
C1 C2 C3 C4 177.7(4) . . . . ?
C1 C2 C13 C14 -178.4(4) . . . . ?
C2 C3 C4 C5 1.2(5) . . . . ?
C2 C13 C14 C5 0.1(6) . . . . ?
C3 C2 C13 C14 0.8(6) . . . . ?
C3 C4 C5 S1 179.8(3) . . . . ?
C3 C4 C5 C14 -0.3(5) . . . . ?
C4 C5 C14 C13 -0.3(5) . . . . ?
C5 S1 N1 C6 111.6(2) . . . . ?
C5 S1 N1 C15 -69.2(3) . . . . ?
C6 N1 C15 O1 -175.2(3) . . . . ?
C6 N1 C15 C16 3.5(3) . . . . ?
C6 C7 C8 N2 -174.0(3) . . . . ?
C6 C7 C8 C9 3.4(5) . . . . ?
C6 C7 C16 C15 -1.8(3) . . . . ?
C6 C7 C16 C26 176.9(3) . . . . ?
C6 C17 C18 C19 179.5(3) . . . . ?
C6 C17 C22 C21 -179.8(3) . . . . ?
C7 C6 C17 C18 58.3(4) . . . . ?
C7 C6 C17 C22 -120.1(3) . . . . ?
C7 C8 C9 C10 64.6(5) . . . . ?
C7 C8 C9 C24 -113.7(4) . . . . ?
C7 C16 C26 C25 -1.8(4) . . . . ?
C7 C16 C26 C27 178.4(3) . . . . ?
C8 N2 C25 C26 2.1(5) . . . . ?
C8 N2 C25 C30 -178.2(3) . . . . ?
C8 C7 C16 C15 -176.6(3) . . . . ?
C8 C7 C16 C26 2.1(4) . . . . ?
C8 C9 C10 C11 179.8(4) . . . . ?
C8 C9 C24 C23 -179.9(4) . . . . ?
C9 C10 C11 C12 -0.2(8) . . . . ?
C10 C9 C24 C23 1.8(6) . . . . ?
C10 C11 C12 C23 2.3(8) . . . . ?
C11 C12 C23 C24 -2.4(8) . . . . ?
C12 C23 C24 C9 0.3(7) . . . . ?
C13 C2 C3 C4 -1.5(6) . . . . ?
C15 N1 C6 C7 -4.3(3) . . . . ?
C15 N1 C6 C17 115.0(3) . . . . ?
C15 C16 C26 C25 176.6(3) . . . . ?
C15 C16 C26 C27 -3.3(5) . . . . ?
C16 C7 C8 N2 -0.2(5) . . . . ?
C16 C7 C8 C9 177.3(3) . . . . ?
C16 C26 C27 C28 -179.0(3) . . . . ?
C17 C6 C7 C8 58.0(4) . . . . ?
C17 C6 C7 C16 -116.3(3) . . . . ?
C17 C18 C19 C20 0.8(5) . . . . ?
C18 C17 C22 C21 1.8(5) . . . . ?
C18 C19 C20 C21 0.9(6) . . . . ?
C19 C20 C21 C22 -1.2(6) . . . . ?
C20 C21 C22 C17 -0.2(6) . . . . ?
C22 C17 C18 C19 -2.1(5) . . . . ?
C24 C9 C10 C11 -1.9(7) . . . . ?
C25 N2 C8 C7 -1.9(4) . . . . ?
C25 N2 C8 C9 -179.4(3) . . . . ?
C25 C26 C27 C28 1.2(5) . . . . ?
C26 C25 C30 C29 -1.0(5) . . . . ?
C26 C27 C28 C29 -1.1(6) . . . . ?
C27 C28 C29 C30 -0.1(6) . . . . ?
C28 C29 C30 C25 1.2(6) . . . . ?
C30 C25 C26 C16 180.0(3) . . . . ?
C30 C25 C26 C27 -0.2(5) . . . . ?
C31 C32 C33 C34 0.5(7) . . . . ?
C31 C51 C52 C34 0.3(6) . . . . ?
C32 C31 C51 C52 -0.9(7) . . . . ?
C32 C33 C34 C35 175.7(4) . . . . ?
C32 C33 C34 C52 -1.1(6) . . . . ?
C33 C34 C35 N4 58.4(4) . . . . ?
C33 C34 C35 C36 -117.3(4) . . . . ?
C33 C34 C52 C51 0.6(6) . . . . ?
C34 C35 C36 C37 2.6(5) . . . . ?
C34 C35 C36 C49 176.3(3) . . . . ?
C35 N4 C43 C44 -177.9(3) . . . . ?
C35 N4 C43 C48 1.7(5) . . . . ?
C35 C34 C52 C51 -176.0(4) . . . . ?
C35 C36 C37 N3 176.7(3) . . . . ?
C35 C36 C37 C53 56.7(4) . . . . ?
C35 C36 C49 C48 2.1(4) . . . . ?
C35 C36 C49 C50 -175.0(3) . . . . ?
C36 C37 C53 C54 55.8(4) . . . . ?
C36 C37 C53 C58 -123.8(3) . . . . ?
C36 C49 C50 O5 176.1(3) . . . . ?
C36 C49 C50 N3 -2.1(3) . . . . ?
C37 N3 C50 O5 -174.4(3) . . . . ?
C37 N3 C50 C49 4.0(3) . . . . ?
C37 C36 C49 C48 176.8(3) . . . . ?
C37 C36 C49 C50 -0.4(3) . . . . ?
C37 C53 C54 C55 178.3(3) . . . . ?
C37 C53 C58 C57 -178.6(3) . . . . ?
C38 S2 N3 C37 103.6(2) . . . . ?
C38 S2 N3 C50 -72.7(3) . . . . ?
C38 C39 C40 C41 -1.0(5) . . . . ?
C38 C59 C60 C41 0.3(5) . . . . ?
C39 C38 C59 C60 1.2(5) . . . . ?
C39 C40 C41 C42 -176.4(4) . . . . ?
C39 C40 C41 C60 2.4(5) . . . . ?
C40 C41 C60 C59 -2.1(5) . . . . ?
C42 C41 C60 C59 176.8(3) . . . . ?
C43 N4 C35 C34 -178.3(3) . . . . ?
C43 N4 C35 C36 -2.7(4) . . . . ?
C43 C44 C45 C46 1.0(5) . . . . ?
C43 C48 C49 C36 -2.9(4) . . . . ?
C43 C48 C49 C50 173.6(3) . . . . ?
C44 C43 C48 C47 0.5(5) . . . . ?
C44 C43 C48 C49 -179.3(3) . . . . ?
C44 C45 C46 C47 0.1(5) . . . . ?
C45 C46 C47 C48 -0.8(5) . . . . ?
C46 C47 C48 C43 0.5(5) . . . . ?
C46 C47 C48 C49 -179.7(3) . . . . ?
C47 C48 C49 C36 177.3(3) . . . . ?
C47 C48 C49 C50 -6.2(5) . . . . ?
C48 C43 C44 C45 -1.2(5) . . . . ?
C48 C49 C50 O5 -0.7(6) . . . . ?
C48 C49 C50 N3 -179.0(3) . . . . ?
C49 C36 C37 N3 2.6(3) . . . . ?
C49 C36 C37 C53 -117.4(3) . . . . ?
C50 N3 C37 C36 -4.1(3) . . . . ?
C50 N3 C37 C53 115.5(3) . . . . ?
C51 C31 C32 C33 0.5(7) . . . . ?
C52 C34 C35 N4 -125.0(4) . . . . ?
C52 C34 C35 C36 59.4(5) . . . . ?
C53 C54 C55 C56 1.5(5) . . . . ?
C54 C53 C58 C57 1.8(5) . . . . ?
C54 C55 C56 C57 -0.5(6) . . . . ?
C55 C56 C57 C58 0.2(6) . . . . ?
C56 C57 C58 C53 -0.8(6) . . . . ?
C58 C53 C54 C55 -2.1(5) . . . . ?
C59 C38 C39 C40 -0.8(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_ljl_dqs_0304_160k_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2156349'
loop_
_audit_author_name
_audit_author_address
DQS
;Sichuan industry institute of antibiotics 
China
;
_audit_update_record             
;
2022-03-04 deposited with the CCDC.	2022-03-14 downloaded from the CCDC.
;
_audit_creation_date             2022-03-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H20 N2 O3 S2'
_chemical_formula_sum            'C28 H20 N2 O3 S2'
_chemical_formula_weight         496.58
_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                   11.4722(9)
_cell_length_b                   11.6024(9)
_cell_length_c                   11.8100(11)
_cell_angle_alpha                112.336(3)
_cell_angle_beta                 91.537(3)
_cell_angle_gamma                112.501(3)
_cell_volume                     1315.76(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5926
_cell_measurement_temperature    185(2)
_cell_measurement_theta_max      26.685
_cell_measurement_theta_min      2.442
_shelx_estimated_absorpt_T_max   0.979
_shelx_estimated_absorpt_T_min   0.906
_exptl_absorpt_coefficient_mu    0.233
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6057
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1359 before and 0.0795 after correction.
The Ratio of minimum to maximum transmission is 0.8124.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0948
_diffrn_reflns_av_unetI/netI     0.0721
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            29591
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.571
_diffrn_reflns_theta_min         1.962
_diffrn_ambient_temperature      185.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_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           1.4
_diffrn_source_power             0.07
_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                4037
_reflns_number_total             6044
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 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 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.399
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         6044
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0841
_refine_ls_R_factor_gt           0.0503
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0552P)²+0.2234P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1188
_refine_ls_wR_factor_ref         0.1357
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(S2A) = Uanis(S2)
3. Others
 Sof(H15A)=Sof(S2A)=1-FVAR(1)
 Sof(S2)=Sof(H15)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C24(H24)
4.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C12(H12), C13(H13), C14(H14), C15(H15), C15(H15A), C17(H17),
 C18(H18), C21(H21), C22(H22), C23(H23), C27(H27), C28(H28), C29(H29), C30(H30),
  C31(H31)
4.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
S1 S 0.25563(5) 0.46687(5) 0.93973(5) 0.02997(15) Uani 1 1 d . . . . .
S2 S 0.84088(7) 0.92990(10) 0.77127(13) 0.0451(3) Uani 0.898(3) 1 d . . P A 1
O1 O 0.21747(16) 0.52203(16) 1.05499(15) 0.0390(4) Uani 1 1 d . . . . .
O2 O 0.34296(15) 0.40493(16) 0.93427(16) 0.0367(4) Uani 1 1 d . . . . .
O3 O 0.18147(15) 0.68721(16) 0.92623(18) 0.0415(4) Uani 1 1 d . . . . .
N1 N 0.33101(16) 0.59440(17) 0.89847(18) 0.0283(4) Uani 1 1 d . . . . .
N2 N 0.60295(17) 0.95296(17) 0.81173(17) 0.0305(4) Uani 1 1 d . . . . .
C4 C -0.2163(3) 0.0696(4) 0.5330(4) 0.0839(12) Uani 1 1 d . . . . .
H4A H -0.1903 0.0323 0.4537 0.126 Uiso 1 1 calc R U . . .
H4B H -0.2678 0.1177 0.5248 0.126 Uiso 1 1 calc R U . . .
H4C H -0.2678 -0.0059 0.5545 0.126 Uiso 1 1 calc R U . . .
C5 C -0.0982(3) 0.1689(3) 0.6346(3) 0.0543(8) Uani 1 1 d . . . . .
C6 C -0.1086(3) 0.2486(3) 0.7513(3) 0.0614(9) Uani 1 1 d . . . . .
H6 H -0.1914 0.2405 0.7673 0.074 Uiso 1 1 calc R U . . .
C7 C -0.0015(2) 0.3402(3) 0.8458(3) 0.0468(7) Uani 1 1 d . . . . .
H7 H -0.0104 0.3945 0.9258 0.056 Uiso 1 1 calc R U . . .
C8 C 0.1182(2) 0.3514(2) 0.8219(2) 0.0319(5) Uani 1 1 d . . . . .
C9 C 0.2843(2) 0.6913(2) 0.9025(2) 0.0300(5) Uani 1 1 d . . . . .
C10 C 0.38689(19) 0.7925(2) 0.8716(2) 0.0265(5) Uani 1 1 d . . . . .
C11 C 0.3861(2) 0.9076(2) 0.8558(2) 0.0283(5) Uani 1 1 d . . . . .
C12 C 0.2854(2) 0.9491(2) 0.8699(2) 0.0341(5) Uani 1 1 d . . . . .
H12 H 0.2111 0.9007 0.8948 0.041 Uiso 1 1 calc R U . . .
C13 C 0.2945(2) 1.0596(2) 0.8475(2) 0.0374(6) Uani 1 1 d . . . . .
H13 H 0.2256 1.0866 0.8562 0.045 Uiso 1 1 calc R U . . .
C14 C 0.4038(2) 1.1329(2) 0.8122(2) 0.0377(6) Uani 1 1 d . . . . .
H14 H 0.4083 1.2090 0.7968 0.045 Uiso 1 1 calc R U . . .
C15 C 0.9413(3) 0.8628(3) 0.7973(4) 0.0668(9) Uani 1 1 d . . . . .
H15 H 1.0253 0.8872 0.7791 0.080 Uiso 0.898(3) 1 calc R U P A 1
H15A H 1.0066 0.8683 0.7491 0.080 Uiso 0.102(3) 1 calc R U P A 2
C16 C 0.7227(2) 0.8322(2) 0.8274(2) 0.0319(5) Uani 1 1 d . . . . .
C17 C 0.7640(2) 0.7513(2) 0.8626(2) 0.0374(6) Uani 1 1 d . . . . .
H17 H 0.7126 0.6888 0.8942 0.045 Uiso 1 1 calc R U . . .
C18 C 0.8900(2) 0.7711(3) 0.8467(3) 0.0548(8) Uani 1 1 d . . . . .
H18 H 0.9341 0.7254 0.8682 0.066 Uiso 1 1 calc R U . . .
C19 C 0.6022(2) 0.8477(2) 0.8315(2) 0.0266(5) Uani 1 1 d . . . . .
C20 C 0.4983(2) 0.9826(2) 0.8211(2) 0.0277(5) Uani 1 1 d . . . . .
C21 C 0.5041(2) 1.0962(2) 0.7994(2) 0.0357(5) Uani 1 1 d . . . . .
H21 H 0.5781 1.1473 0.7759 0.043 Uiso 1 1 calc R U . . .
C22 C 0.0234(3) 0.1816(3) 0.6130(3) 0.0540(7) Uani 1 1 d . . . . .
H22 H 0.0323 0.1278 0.5328 0.065 Uiso 1 1 calc R U . . .
C23 C 0.1321(2) 0.2713(2) 0.7065(3) 0.0438(6) Uani 1 1 d . . . . .
H23 H 0.2148 0.2778 0.6916 0.053 Uiso 1 1 calc R U . . .
C24 C 0.45915(19) 0.6235(2) 0.8623(2) 0.0261(5) Uani 1 1 d . . . . .
H24 H 0.5235 0.6345 0.9289 0.031 Uiso 1 1 calc R U . . .
C25 C 0.48989(19) 0.7596(2) 0.8567(2) 0.0262(5) Uani 1 1 d . . . . .
C26 C 0.4513(2) 0.5116(2) 0.7367(2) 0.0285(5) Uani 1 1 d . . . . .
C27 C 0.3763(2) 0.4881(2) 0.6291(2) 0.0368(5) Uani 1 1 d . . . . .
H27 H 0.3329 0.5444 0.6333 0.044 Uiso 1 1 calc R U . . .
C28 C 0.3644(3) 0.3836(3) 0.5162(2) 0.0449(6) Uani 1 1 d . . . . .
H28 H 0.3119 0.3671 0.4431 0.054 Uiso 1 1 calc R U . . .
C29 C 0.4289(3) 0.3027(3) 0.5095(3) 0.0472(7) Uani 1 1 d . . . . .
H29 H 0.4211 0.2308 0.4317 0.057 Uiso 1 1 calc R U . . .
C30 C 0.5048(3) 0.3266(2) 0.6158(3) 0.0452(6) Uani 1 1 d . . . . .
H30 H 0.5491 0.2711 0.6111 0.054 Uiso 1 1 calc R U . . .
C31 C 0.5165(2) 0.4317(2) 0.7298(2) 0.0349(5) Uani 1 1 d . . . . .
H31 H 0.5692 0.4484 0.8028 0.042 Uiso 1 1 calc R U . . .
S2A S 0.8542(7) 0.9775(10) 0.8459(12) 0.0451(3) Uani 0.102(3) 1 d . . P A 2


_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 O1 1.4277(17) . ?
S1 O2 1.4296(15) . ?
S1 N1 1.6631(18) . ?
S1 C8 1.751(2) . ?
S2 C15 1.696(3) . ?
S2 C16 1.733(2) . ?
O3 C9 1.207(3) . ?
N1 C9 1.406(3) . ?
N1 C24 1.490(3) . ?
N2 C19 1.325(3) . ?
N2 C20 1.365(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C4 C5 1.507(4) . ?
C5 C6 1.376(4) . ?
C5 C22 1.387(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.382(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.376(3) . ?
C8 C23 1.381(3) . ?
C9 C10 1.479(3) . ?
C10 C11 1.420(3) . ?
C10 C25 1.371(3) . ?
C11 C12 1.403(3) . ?
C11 C20 1.423(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.371(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.398(3) . ?
C14 H14 0.9500 . ?
C14 C21 1.365(3) . ?
C15 H15 0.9500 . ?
C15 H15A 0.9500 . ?
C15 C18 1.353(4) . ?
C15 S2A 1.889(9) . ?
C16 C17 1.380(3) . ?
C16 C19 1.461(3) . ?
C16 S2A 1.709(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.403(3) . ?
C18 H18 0.9500 . ?
C19 C25 1.427(3) . ?
C20 C21 1.414(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.384(4) . ?
C23 H23 0.9500 . ?
C24 H24 1.0000 . ?
C24 C25 1.508(3) . ?
C24 C26 1.528(3) . ?
C26 C27 1.388(3) . ?
C26 C31 1.379(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.379(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.383(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.379(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.391(3) . ?
C31 H31 0.9500 . ?

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
O1 S1 O2 119.40(10) . . ?
O1 S1 N1 108.24(10) . . ?
O1 S1 C8 109.31(11) . . ?
O2 S1 N1 104.05(9) . . ?
O2 S1 C8 109.26(10) . . ?
N1 S1 C8 105.66(10) . . ?
C15 S2 C16 91.17(13) . . ?
C9 N1 S1 123.24(15) . . ?
C9 N1 C24 113.15(17) . . ?
C24 N1 S1 123.48(13) . . ?
C19 N2 C20 120.38(19) . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C5 C4 H4C 109.5 . . ?
C6 C5 C4 120.7(3) . . ?
C6 C5 C22 118.4(3) . . ?
C22 C5 C4 120.9(3) . . ?
C5 C6 H6 119.2 . . ?
C5 C6 C7 121.6(3) . . ?
C7 C6 H6 119.2 . . ?
C6 C7 H7 120.6 . . ?
C8 C7 C6 118.9(3) . . ?
C8 C7 H7 120.6 . . ?
C7 C8 S1 119.88(19) . . ?
C7 C8 C23 121.1(2) . . ?
C23 C8 S1 119.02(18) . . ?
O3 C9 N1 125.1(2) . . ?
O3 C9 C10 130.0(2) . . ?
N1 C9 C10 104.86(17) . . ?
C11 C10 C9 128.30(19) . . ?
C25 C10 C9 109.94(18) . . ?
C25 C10 C11 121.76(19) . . ?
C10 C11 C20 114.82(19) . . ?
C12 C11 C10 125.5(2) . . ?
C12 C11 C20 119.64(19) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 119.9(2) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 119.6 . . ?
C12 C13 C14 120.8(2) . . ?
C14 C13 H13 119.6 . . ?
C13 C14 H14 119.7 . . ?
C21 C14 C13 120.6(2) . . ?
C21 C14 H14 119.7 . . ?
S2 C15 H15 123.4 . . ?
C18 C15 S2 113.3(2) . . ?
C18 C15 H15 123.4 . . ?
C18 C15 H15A 127.8 . . ?
C18 C15 S2A 104.4(3) . . ?
S2A C15 H15A 127.8 . . ?
C17 C16 S2 110.52(17) . . ?
C17 C16 C19 131.2(2) . . ?
C17 C16 S2A 108.5(3) . . ?
C19 C16 S2 118.24(16) . . ?
C19 C16 S2A 114.2(3) . . ?
C16 C17 H17 123.6 . . ?
C16 C17 C18 112.8(2) . . ?
C18 C17 H17 123.6 . . ?
C15 C18 C17 112.2(2) . . ?
C15 C18 H18 123.9 . . ?
C17 C18 H18 123.9 . . ?
N2 C19 C16 115.29(19) . . ?
N2 C19 C25 120.51(19) . . ?
C25 C19 C16 124.19(19) . . ?
N2 C20 C11 123.12(19) . . ?
N2 C20 C21 118.2(2) . . ?
C21 C20 C11 118.66(19) . . ?
C14 C21 C20 120.3(2) . . ?
C14 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C5 C22 H22 119.5 . . ?
C23 C22 C5 121.1(3) . . ?
C23 C22 H22 119.5 . . ?
C8 C23 C22 118.9(3) . . ?
C8 C23 H23 120.5 . . ?
C22 C23 H23 120.5 . . ?
N1 C24 H24 110.5 . . ?
N1 C24 C25 100.72(15) . . ?
N1 C24 C26 111.68(16) . . ?
C25 C24 H24 110.5 . . ?
C25 C24 C26 112.51(18) . . ?
C26 C24 H24 110.5 . . ?
C10 C25 C19 119.10(18) . . ?
C10 C25 C24 110.88(18) . . ?
C19 C25 C24 129.89(18) . . ?
C27 C26 C24 120.02(19) . . ?
C31 C26 C24 120.3(2) . . ?
C31 C26 C27 119.7(2) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.4(2) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 120.1 . . ?
C27 C28 C29 119.9(2) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 119.9(2) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 119.9 . . ?
C29 C30 C31 120.2(2) . . ?
C31 C30 H30 119.9 . . ?
C26 C31 C30 119.9(2) . . ?
C26 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C16 S2A C15 85.7(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 N1 C9 O3 -6.1(3) . . . . ?
S1 N1 C9 C10 174.12(15) . . . . ?
S1 N1 C24 C25 -170.77(15) . . . . ?
S1 N1 C24 C26 69.6(2) . . . . ?
S1 C8 C23 C22 -179.1(2) . . . . ?
S2 C15 C18 C17 1.1(4) . . . . ?
S2 C16 C17 C18 1.3(3) . . . . ?
S2 C16 C19 N2 -11.1(3) . . . . ?
S2 C16 C19 C25 169.84(18) . . . . ?
O1 S1 N1 C9 -45.9(2) . . . . ?
O1 S1 N1 C24 129.58(17) . . . . ?
O1 S1 C8 C7 8.1(2) . . . . ?
O1 S1 C8 C23 -170.97(19) . . . . ?
O2 S1 N1 C9 -173.85(17) . . . . ?
O2 S1 N1 C24 1.62(19) . . . . ?
O2 S1 C8 C7 140.4(2) . . . . ?
O2 S1 C8 C23 -38.6(2) . . . . ?
O3 C9 C10 C11 -3.7(4) . . . . ?
O3 C9 C10 C25 177.4(2) . . . . ?
N1 S1 C8 C7 -108.2(2) . . . . ?
N1 S1 C8 C23 72.8(2) . . . . ?
N1 C9 C10 C11 176.1(2) . . . . ?
N1 C9 C10 C25 -2.8(2) . . . . ?
N1 C24 C25 C10 -6.8(2) . . . . ?
N1 C24 C25 C19 177.4(2) . . . . ?
N1 C24 C26 C27 62.3(3) . . . . ?
N1 C24 C26 C31 -116.4(2) . . . . ?
N2 C19 C25 C10 -6.0(3) . . . . ?
N2 C19 C25 C24 169.5(2) . . . . ?
N2 C20 C21 C14 -177.6(2) . . . . ?
C4 C5 C6 C7 179.9(3) . . . . ?
C4 C5 C22 C23 -179.1(3) . . . . ?
C5 C6 C7 C8 0.0(5) . . . . ?
C5 C22 C23 C8 -1.6(4) . . . . ?
C6 C5 C22 C23 0.5(4) . . . . ?
C6 C7 C8 S1 179.9(2) . . . . ?
C6 C7 C8 C23 -1.1(4) . . . . ?
C7 C8 C23 C22 1.9(4) . . . . ?
C8 S1 N1 C9 71.11(19) . . . . ?
C8 S1 N1 C24 -113.42(18) . . . . ?
C9 N1 C24 C25 5.1(2) . . . . ?
C9 N1 C24 C26 -114.54(19) . . . . ?
C9 C10 C11 C12 1.5(4) . . . . ?
C9 C10 C11 C20 -177.5(2) . . . . ?
C9 C10 C25 C19 -177.41(19) . . . . ?
C9 C10 C25 C24 6.3(3) . . . . ?
C10 C11 C12 C13 -177.6(2) . . . . ?
C10 C11 C20 N2 -4.3(3) . . . . ?
C10 C11 C20 C21 178.0(2) . . . . ?
C11 C10 C25 C19 3.6(3) . . . . ?
C11 C10 C25 C24 -172.72(19) . . . . ?
C11 C12 C13 C14 -0.7(4) . . . . ?
C11 C20 C21 C14 0.2(3) . . . . ?
C12 C11 C20 N2 176.6(2) . . . . ?
C12 C11 C20 C21 -1.1(3) . . . . ?
C12 C13 C14 C21 -0.2(4) . . . . ?
C13 C14 C21 C20 0.5(4) . . . . ?
C15 S2 C16 C17 -0.6(2) . . . . ?
C15 S2 C16 C19 178.8(2) . . . . ?
C16 S2 C15 C18 -0.3(3) . . . . ?
C16 C17 C18 C15 -1.6(4) . . . . ?
C16 C19 C25 C10 173.0(2) . . . . ?
C16 C19 C25 C24 -11.5(4) . . . . ?
C17 C16 C19 N2 168.1(2) . . . . ?
C17 C16 C19 C25 -10.9(4) . . . . ?
C17 C16 S2A C15 34.8(5) . . . . ?
C18 C15 S2A C16 -35.3(5) . . . . ?
C19 N2 C20 C11 2.1(3) . . . . ?
C19 N2 C20 C21 179.8(2) . . . . ?
C19 C16 C17 C18 -177.9(2) . . . . ?
C19 C16 S2A C15 -169.3(3) . . . . ?
C20 N2 C19 C16 -175.90(19) . . . . ?
C20 N2 C19 C25 3.2(3) . . . . ?
C20 C11 C12 C13 1.4(3) . . . . ?
C22 C5 C6 C7 0.3(5) . . . . ?
C24 N1 C9 O3 178.0(2) . . . . ?
C24 N1 C9 C10 -1.8(2) . . . . ?
C24 C26 C27 C28 -177.3(2) . . . . ?
C24 C26 C31 C30 177.6(2) . . . . ?
C25 C10 C11 C12 -179.6(2) . . . . ?
C25 C10 C11 C20 1.3(3) . . . . ?
C25 C24 C26 C27 -50.1(3) . . . . ?
C25 C24 C26 C31 131.1(2) . . . . ?
C26 C24 C25 C10 112.2(2) . . . . ?
C26 C24 C25 C19 -63.6(3) . . . . ?
C26 C27 C28 C29 -0.9(4) . . . . ?
C27 C26 C31 C30 -1.2(3) . . . . ?
C27 C28 C29 C30 0.2(4) . . . . ?
C28 C29 C30 C31 0.0(4) . . . . ?
C29 C30 C31 C26 0.5(4) . . . . ?
C31 C26 C27 C28 1.4(4) . . . . ?
S2A C15 C18 C17 26.5(5) . . . . ?
S2A C16 C17 C18 -27.7(5) . . . . ?
S2A C16 C19 N2 19.1(5) . . . . ?
S2A C16 C19 C25 -159.9(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.500 193.9 46.6 ?
2 0.500 1.000 0.500 16.6 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
