# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

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

data_20210901_13_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2120713'
loop_
_audit_author_name
_audit_author_address
'Li Kuan'
;China Agricultural University
China
;
_audit_update_record             
;
2021-11-08 deposited with the CCDC.	2022-05-12 downloaded from the CCDC.
;
_audit_creation_date             2021-09-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C29 H29 N3 O4 S'
_chemical_formula_sum            'C29 H29 N3 O4 S'
_chemical_formula_weight         515.61
_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                   10.4935(6)
_cell_length_b                   11.0890(5)
_cell_length_c                   12.2484(6)
_cell_angle_alpha                103.579(2)
_cell_angle_beta                 101.602(2)
_cell_angle_gamma                97.418(2)
_cell_volume                     1333.63(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8527
_cell_measurement_temperature    281(2)
_cell_measurement_theta_max      27.27
_cell_measurement_theta_min      2.98
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.161
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6846
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0598 before and 0.0529 after correction.
The Ratio of minimum to maximum transmission is 0.9182.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             544
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            33997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.524
_diffrn_reflns_theta_min         3.053
_diffrn_ambient_temperature      281.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_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           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4519
_reflns_number_total             6117
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.327
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         6117
_refine_ls_number_restraints     300
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0457
_refine_ls_restrained_S_all      1.011
_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)+(0.0514P)²+0.4762P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1077
_refine_ls_wR_factor_ref         0.1208
_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. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Ternary CH refined with riding coordinates:
 C19(H19), C22(H22)
3.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C17(H17A,H17B), C18(H18A,H18B)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C6(H6), C9(H9), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C23(H23), C26(H26), C27(H27), C28(H28), C29(H29)
3.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.05782(4) 0.31256(4) 0.33897(4) 0.03481(12) Uani 1 1 d . U . . .
C1 C 0.2407(4) 0.0576(3) 0.7135(3) 0.0955(10) Uani 1 1 d . U . . .
H1A H 0.2564 -0.0246 0.6791 0.143 Uiso 1 1 calc R U . . .
H1B H 0.1712 0.0491 0.7531 0.143 Uiso 1 1 calc R U . . .
H1C H 0.3201 0.1067 0.7675 0.143 Uiso 1 1 calc R U . . .
O1 O 0.19063(19) 0.35092(15) -0.05357(13) 0.0703(5) Uani 1 1 d . U . . .
N1 N 0.50160(16) 0.34287(17) 0.37973(14) 0.0490(4) Uani 1 1 d . U . . .
O2 O 0.2015(2) 0.55665(15) -0.00943(14) 0.0816(6) Uani 1 1 d . U . . .
N2 N 0.28790(13) 0.37800(14) 0.30557(11) 0.0321(3) Uani 1 1 d . U . . .
C2 C 0.2000(2) 0.1229(2) 0.6199(2) 0.0601(6) Uani 1 1 d . U . . .
N3 N 0.17805(13) 0.42482(13) 0.33664(12) 0.0322(3) Uani 1 1 d . U . . .
O3 O -0.04337(12) 0.37869(14) 0.37090(11) 0.0461(3) Uani 1 1 d . U . . .
C3 C 0.1770(2) 0.2448(2) 0.64772(19) 0.0603(6) Uani 1 1 d . U . . .
H3 H 0.1900 0.2879 0.7252 0.072 Uiso 1 1 calc R U . . .
O4 O 0.03089(13) 0.21997(13) 0.23037(10) 0.0459(3) Uani 1 1 d . U . . .
C4 C 0.1352(2) 0.3047(2) 0.56338(17) 0.0503(5) Uani 1 1 d . U . . .
H4 H 0.1194 0.3867 0.5837 0.060 Uiso 1 1 calc R U . . .
C8 C 0.20418(19) 0.55323(17) 0.42152(15) 0.0394(4) Uani 1 1 d . U . . .
H8A H 0.1421 0.5538 0.4705 0.047 Uiso 1 1 calc R U . . .
H8B H 0.2927 0.5684 0.4707 0.047 Uiso 1 1 calc R U . . .
C7 C 0.1843(3) 0.0626(2) 0.5054(2) 0.0716(7) Uani 1 1 d . U . . .
H7 H 0.2019 -0.0187 0.4855 0.086 Uiso 1 1 calc R U . . .
C6 C 0.1427(3) 0.1196(2) 0.41839(19) 0.0570(6) Uani 1 1 d . U . . .
H6 H 0.1321 0.0768 0.3412 0.068 Uiso 1 1 calc R U . . .
C5 C 0.11735(18) 0.24038(17) 0.44797(15) 0.0371(4) Uani 1 1 d . U . . .
C9 C 0.19206(19) 0.65826(17) 0.36431(16) 0.0412(4) Uani 1 1 d . U . . .
H9 H 0.1137 0.6896 0.3598 0.049 Uiso 1 1 calc R U . . .
C10 C 0.28356(19) 0.71112(17) 0.31915(16) 0.0408(4) Uani 1 1 d . U . . .
C11 C 0.2545(2) 0.80754(17) 0.25480(18) 0.0470(5) Uani 1 1 d . U . . .
C12 C 0.1322(3) 0.7964(2) 0.1825(2) 0.0656(6) Uani 1 1 d . U . . .
H12 H 0.0648 0.7305 0.1774 0.079 Uiso 1 1 calc R U . . .
C13 C 0.1068(4) 0.8807(3) 0.1173(3) 0.0847(9) Uani 1 1 d . U . . .
H13 H 0.0231 0.8712 0.0696 0.102 Uiso 1 1 calc R U . . .
C14 C 0.2036(4) 0.9773(3) 0.1224(3) 0.0879(9) Uani 1 1 d . U . . .
H14 H 0.1869 1.0333 0.0777 0.105 Uiso 1 1 calc R U . . .
C15 C 0.3246(4) 0.9913(2) 0.1932(3) 0.0860(9) Uani 1 1 d . U . . .
H15 H 0.3907 1.0580 0.1974 0.103 Uiso 1 1 calc R U . . .
C16 C 0.3517(3) 0.9078(2) 0.2596(2) 0.0668(7) Uani 1 1 d . U . . .
H16 H 0.4356 0.9190 0.3077 0.080 Uiso 1 1 calc R U . . .
C17 C 0.41193(18) 0.66414(18) 0.31492(16) 0.0428(4) Uani 1 1 d . U . . .
H17A H 0.4285 0.6141 0.3697 0.051 Uiso 1 1 calc R U . . .
H17B H 0.4845 0.7355 0.3368 0.051 Uiso 1 1 calc R U . . .
C18 C 0.40528(18) 0.58322(17) 0.19224(16) 0.0389(4) Uani 1 1 d . U . . .
H18A H 0.4050 0.6374 0.1405 0.047 Uiso 1 1 calc R U . . .
H18B H 0.4840 0.5457 0.1937 0.047 Uiso 1 1 calc R U . . .
C19 C 0.28201(17) 0.47760(16) 0.14456(14) 0.0325(4) Uani 1 1 d . U . . .
H19 H 0.2143 0.5121 0.1803 0.039 Uiso 1 1 calc R U . . .
C20 C 0.2246(2) 0.45176(18) 0.01596(16) 0.0418(4) Uani 1 1 d . U . . .
C21 C 0.1338(3) 0.5494(3) -0.1263(2) 0.0890(10) Uani 1 1 d . U . . .
H21A H 0.1918 0.5304 -0.1768 0.134 Uiso 1 1 calc R U . . .
H21B H 0.1082 0.6288 -0.1291 0.134 Uiso 1 1 calc R U . . .
H21C H 0.0564 0.4842 -0.1505 0.134 Uiso 1 1 calc R U . . .
C22 C 0.29329(16) 0.35557(16) 0.18243(13) 0.0311(3) Uani 1 1 d . U . . .
H22 H 0.2163 0.2913 0.1360 0.037 Uiso 1 1 calc R U . . .
C23 C 0.39082(18) 0.37367(18) 0.39110(15) 0.0406(4) Uani 1 1 d . U . . .
H23 H 0.3793 0.3955 0.4661 0.049 Uiso 1 1 calc R U . . .
C24 C 0.51469(18) 0.30153(18) 0.26526(17) 0.0412(4) Uani 1 1 d . U . . .
C25 C 0.41697(18) 0.30145(16) 0.16878(15) 0.0359(4) Uani 1 1 d . U . . .
C26 C 0.4336(2) 0.2478(2) 0.05930(18) 0.0541(5) Uani 1 1 d . U . . .
H26 H 0.3693 0.2461 -0.0058 0.065 Uiso 1 1 calc R U . . .
C27 C 0.5457(3) 0.1966(2) 0.0459(2) 0.0688(7) Uani 1 1 d . U . . .
H27 H 0.5552 0.1605 -0.0279 0.083 Uiso 1 1 calc R U . . .
C28 C 0.6419(3) 0.1990(2) 0.1405(2) 0.0658(6) Uani 1 1 d . U . . .
H28 H 0.7169 0.1653 0.1310 0.079 Uiso 1 1 calc R U . . .
C29 C 0.6274(2) 0.2513(2) 0.2498(2) 0.0550(5) Uani 1 1 d . U . . .
H29 H 0.6932 0.2533 0.3140 0.066 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 N3 1.6637(14) . ?
S1 O3 1.4323(14) . ?
S1 O4 1.4269(13) . ?
S1 C5 1.7632(18) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.515(3) . ?
O1 C20 1.196(2) . ?
N1 C23 1.278(2) . ?
N1 C24 1.410(2) . ?
O2 C20 1.312(2) . ?
O2 C21 1.443(3) . ?
N2 N3 1.4076(19) . ?
N2 C22 1.484(2) . ?
N2 C23 1.359(2) . ?
C2 C3 1.380(3) . ?
C2 C7 1.371(3) . ?
N3 C8 1.508(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.384(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.388(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.500(3) . ?
C7 H7 0.9300 . ?
C7 C6 1.388(3) . ?
C6 H6 0.9300 . ?
C6 C5 1.378(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.339(3) . ?
C10 C11 1.497(3) . ?
C10 C17 1.512(3) . ?
C11 C12 1.378(3) . ?
C11 C16 1.390(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.383(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.359(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.353(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.390(4) . ?
C16 H16 0.9300 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.542(3) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.539(2) . ?
C19 H19 0.9800 . ?
C19 C20 1.513(2) . ?
C19 C22 1.541(2) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22 0.9800 . ?
C22 C25 1.521(2) . ?
C23 H23 0.9300 . ?
C24 C25 1.400(3) . ?
C24 C29 1.399(3) . ?
C25 C26 1.389(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.392(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.368(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.375(3) . ?
C29 H29 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
N3 S1 C5 108.84(8) . . ?
O3 S1 N3 104.62(8) . . ?
O3 S1 C5 108.88(8) . . ?
O4 S1 N3 106.30(7) . . ?
O4 S1 O3 120.12(8) . . ?
O4 S1 C5 107.63(9) . . ?
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 . . ?
C23 N1 C24 116.03(16) . . ?
C20 O2 C21 118.36(18) . . ?
N3 N2 C22 117.27(12) . . ?
C23 N2 N3 118.53(14) . . ?
C23 N2 C22 123.46(14) . . ?
C3 C2 C1 120.7(2) . . ?
C7 C2 C1 121.1(2) . . ?
C7 C2 C3 118.2(2) . . ?
N2 N3 S1 113.38(11) . . ?
N2 N3 C8 117.46(13) . . ?
C8 N3 S1 120.06(11) . . ?
C2 C3 H3 119.1 . . ?
C2 C3 C4 121.7(2) . . ?
C4 C3 H3 119.1 . . ?
C3 C4 H4 120.6 . . ?
C3 C4 C5 118.9(2) . . ?
C5 C4 H4 120.6 . . ?
N3 C8 H8A 108.9 . . ?
N3 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
C9 C8 N3 113.25(14) . . ?
C9 C8 H8A 108.9 . . ?
C9 C8 H8B 108.9 . . ?
C2 C7 H7 119.1 . . ?
C2 C7 C6 121.8(2) . . ?
C6 C7 H7 119.1 . . ?
C7 C6 H6 120.5 . . ?
C5 C6 C7 119.1(2) . . ?
C5 C6 H6 120.5 . . ?
C4 C5 S1 119.59(15) . . ?
C6 C5 S1 120.04(15) . . ?
C6 C5 C4 120.36(18) . . ?
C8 C9 H9 117.0 . . ?
C10 C9 C8 126.08(18) . . ?
C10 C9 H9 117.0 . . ?
C9 C10 C11 120.80(18) . . ?
C9 C10 C17 122.21(18) . . ?
C11 C10 C17 116.40(16) . . ?
C12 C11 C10 121.29(18) . . ?
C12 C11 C16 117.0(2) . . ?
C16 C11 C10 121.6(2) . . ?
C11 C12 H12 119.1 . . ?
C11 C12 C13 121.7(3) . . ?
C13 C12 H12 119.1 . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.4(3) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 120.3 . . ?
C15 C14 C13 119.3(3) . . ?
C15 C14 H14 120.3 . . ?
C14 C15 H15 119.4 . . ?
C14 C15 C16 121.1(3) . . ?
C16 C15 H15 119.4 . . ?
C11 C16 C15 120.5(3) . . ?
C11 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C10 C17 H17A 109.6 . . ?
C10 C17 H17B 109.6 . . ?
C10 C17 C18 110.45(15) . . ?
H17A C17 H17B 108.1 . . ?
C18 C17 H17A 109.6 . . ?
C18 C17 H17B 109.6 . . ?
C17 C18 H18A 109.0 . . ?
C17 C18 H18B 109.0 . . ?
H18A C18 H18B 107.8 . . ?
C19 C18 C17 112.89(14) . . ?
C19 C18 H18A 109.0 . . ?
C19 C18 H18B 109.0 . . ?
C18 C19 H19 104.4 . . ?
C18 C19 C22 115.72(14) . . ?
C20 C19 C18 113.88(14) . . ?
C20 C19 H19 104.4 . . ?
C20 C19 C22 112.46(14) . . ?
C22 C19 H19 104.4 . . ?
O1 C20 O2 122.52(18) . . ?
O1 C20 C19 127.04(17) . . ?
O2 C20 C19 110.01(16) . . ?
O2 C21 H21A 109.5 . . ?
O2 C21 H21B 109.5 . . ?
O2 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N2 C22 C19 109.52(13) . . ?
N2 C22 H22 107.8 . . ?
N2 C22 C25 107.91(13) . . ?
C19 C22 H22 107.8 . . ?
C25 C22 C19 115.77(13) . . ?
C25 C22 H22 107.8 . . ?
N1 C23 N2 127.14(17) . . ?
N1 C23 H23 116.4 . . ?
N2 C23 H23 116.4 . . ?
C25 C24 N1 122.90(16) . . ?
C29 C24 N1 117.11(18) . . ?
C29 C24 C25 119.85(18) . . ?
C24 C25 C22 121.25(15) . . ?
C26 C25 C22 120.28(17) . . ?
C26 C25 C24 118.46(18) . . ?
C25 C26 H26 119.6 . . ?
C25 C26 C27 120.7(2) . . ?
C27 C26 H26 119.6 . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.5(2) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 120.1 . . ?
C27 C28 C29 119.9(2) . . ?
C29 C28 H28 120.1 . . ?
C24 C29 H29 119.7 . . ?
C28 C29 C24 120.6(2) . . ?
C28 C29 H29 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 N3 C8 C9 -121.49(14) . . . . ?
C1 C2 C3 C4 -177.7(3) . . . . ?
C1 C2 C7 C6 177.8(3) . . . . ?
N1 C24 C25 C22 4.5(3) . . . . ?
N1 C24 C25 C26 -173.98(18) . . . . ?
N1 C24 C29 C28 174.3(2) . . . . ?
N2 N3 C8 C9 93.70(18) . . . . ?
N2 C22 C25 C24 -11.5(2) . . . . ?
N2 C22 C25 C26 166.98(16) . . . . ?
C2 C3 C4 C5 -0.6(4) . . . . ?
C2 C7 C6 C5 0.4(4) . . . . ?
N3 S1 C5 C4 73.47(17) . . . . ?
N3 S1 C5 C6 -108.15(18) . . . . ?
N3 N2 C22 C19 55.04(18) . . . . ?
N3 N2 C22 C25 -178.13(13) . . . . ?
N3 N2 C23 N1 -174.64(18) . . . . ?
N3 C8 C9 C10 -79.5(2) . . . . ?
O3 S1 N3 N2 -179.47(10) . . . . ?
O3 S1 N3 C8 34.38(14) . . . . ?
O3 S1 C5 C4 -40.02(18) . . . . ?
O3 S1 C5 C6 138.36(17) . . . . ?
C3 C2 C7 C6 -1.9(4) . . . . ?
C3 C4 C5 S1 177.48(17) . . . . ?
C3 C4 C5 C6 -0.9(3) . . . . ?
O4 S1 N3 N2 -51.40(12) . . . . ?
O4 S1 N3 C8 162.45(13) . . . . ?
O4 S1 C5 C4 -171.72(15) . . . . ?
O4 S1 C5 C6 6.66(19) . . . . ?
C8 C9 C10 C11 174.42(17) . . . . ?
C8 C9 C10 C17 3.5(3) . . . . ?
C7 C2 C3 C4 2.0(4) . . . . ?
C7 C6 C5 S1 -177.4(2) . . . . ?
C7 C6 C5 C4 1.0(3) . . . . ?
C5 S1 N3 N2 64.27(12) . . . . ?
C5 S1 N3 C8 -81.88(14) . . . . ?
C9 C10 C11 C12 -38.5(3) . . . . ?
C9 C10 C11 C16 145.5(2) . . . . ?
C9 C10 C17 C18 102.1(2) . . . . ?
C10 C11 C12 C13 -176.0(2) . . . . ?
C10 C11 C16 C15 175.8(2) . . . . ?
C10 C17 C18 C19 -51.8(2) . . . . ?
C11 C10 C17 C18 -69.2(2) . . . . ?
C11 C12 C13 C14 0.5(4) . . . . ?
C12 C11 C16 C15 -0.4(3) . . . . ?
C12 C13 C14 C15 -0.9(5) . . . . ?
C13 C14 C15 C16 0.7(5) . . . . ?
C14 C15 C16 C11 -0.1(4) . . . . ?
C16 C11 C12 C13 0.2(4) . . . . ?
C17 C10 C11 C12 133.0(2) . . . . ?
C17 C10 C11 C16 -43.0(3) . . . . ?
C17 C18 C19 C20 144.02(16) . . . . ?
C17 C18 C19 C22 -83.37(19) . . . . ?
C18 C19 C20 O1 133.7(2) . . . . ?
C18 C19 C20 O2 -53.8(2) . . . . ?
C18 C19 C22 N2 73.14(18) . . . . ?
C18 C19 C22 C25 -49.1(2) . . . . ?
C19 C22 C25 C24 111.64(18) . . . . ?
C19 C22 C25 C26 -69.9(2) . . . . ?
C20 C19 C22 N2 -153.60(14) . . . . ?
C20 C19 C22 C25 84.15(18) . . . . ?
C21 O2 C20 O1 -0.7(4) . . . . ?
C21 O2 C20 C19 -173.6(2) . . . . ?
C22 N2 N3 S1 95.97(14) . . . . ?
C22 N2 N3 C8 -116.94(15) . . . . ?
C22 N2 C23 N1 -4.8(3) . . . . ?
C22 C19 C20 O1 -0.5(3) . . . . ?
C22 C19 C20 O2 172.04(17) . . . . ?
C22 C25 C26 C27 -179.2(2) . . . . ?
C23 N1 C24 C25 4.2(3) . . . . ?
C23 N1 C24 C29 -171.60(19) . . . . ?
C23 N2 N3 S1 -93.53(16) . . . . ?
C23 N2 N3 C8 53.6(2) . . . . ?
C23 N2 C22 C19 -114.94(18) . . . . ?
C23 N2 C22 C25 11.9(2) . . . . ?
C24 N1 C23 N2 -4.2(3) . . . . ?
C24 C25 C26 C27 -0.7(3) . . . . ?
C25 C24 C29 C28 -1.5(3) . . . . ?
C25 C26 C27 C28 -0.4(4) . . . . ?
C26 C27 C28 C29 0.6(4) . . . . ?
C27 C28 C29 C24 0.4(4) . . . . ?
C29 C24 C25 C22 -179.87(17) . . . . ?
C29 C24 C25 C26 1.7(3) . . . . ?

_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_2112309248_0m
_database_code_depnum_ccdc_archive 'CCDC 2145461'
loop_
_audit_author_name
_audit_author_address
'Li Kuan'
;China Agricultural University
China
;
_audit_update_record             
;
2022-01-30 deposited with the CCDC.	2022-05-12 downloaded from the CCDC.
;
_audit_creation_date             2022-01-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H33 N3 O4 S'
_chemical_formula_sum            'C35 H33 N3 O4 S'
_chemical_formula_weight         591.70
_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                   9.6278(17)
_cell_length_b                   12.640(2)
_cell_length_c                   13.195(2)
_cell_angle_alpha                105.423(3)
_cell_angle_beta                 92.048(3)
_cell_angle_gamma                103.570(4)
_cell_volume                     1496.4(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1353
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      21.625
_cell_measurement_theta_min      2.578
_shelx_estimated_absorpt_T_max   0.992
_shelx_estimated_absorpt_T_min   0.989
_exptl_absorpt_coefficient_mu    0.153
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6465
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0539 before and 0.0400 after correction.
The Ratio of minimum to maximum transmission is 0.8671.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_unetI/netI     0.1053
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12556
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.809
_diffrn_reflns_theta_min         1.610
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3241
_reflns_number_total             7003
_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 v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.262
_refine_diff_density_min         -0.325
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.927
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         7003
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1479
_refine_ls_R_factor_gt           0.0565
_refine_ls_restrained_S_all      0.927
_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)+(0.0560P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1098
_refine_ls_wR_factor_ref         0.1415
_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.a Ternary CH refined with riding coordinates:
 C1(H1), C2(H2), C8(H8)
2.b Secondary CH2 refined with riding coordinates:
 C00U(H00A,H00B), C3(H3A,H3B), C4(H4A,H4B), C7(H7A,H7B)
2.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C11(H11), C12(H12), C13(H13), C14(H14), C16(H16), C17(H17), C18(H18),
 C19(H19), C20(H20), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C29(H29),
  C30(H30), C32(H32), C33(H33)
2.d Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C)
;
_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 0.63531(8) 0.49643(6) 0.80687(6) 0.0448(2) Uani 1 1 d . . . . .
O1 O 0.1839(2) 0.28941(16) 0.64512(14) 0.0490(5) Uani 1 1 d . . . . .
O2 O 0.2114(3) -0.01220(18) 0.56399(17) 0.0744(7) Uani 1 1 d . . . . .
O3 O 0.6649(2) 0.44259(18) 0.88430(15) 0.0601(6) Uani 1 1 d . . . . .
O4 O 0.6834(2) 0.61734(16) 0.82806(16) 0.0590(6) Uani 1 1 d . . . . .
N1 N 0.3916(2) 0.35427(17) 0.77000(16) 0.0376(5) Uani 1 1 d . . . . .
N2 N 0.4593(2) 0.46776(17) 0.78175(17) 0.0392(5) Uani 1 1 d . . . . .
N3 N 0.3312(2) 0.16638(17) 0.66158(17) 0.0405(5) Uani 1 1 d . . . . .
C00U C 0.0884(3) 0.2518(2) 0.7190(2) 0.0532(8) Uani 1 1 d . . . . .
H00A H 0.080601 0.171986 0.710848 0.064 Uiso 1 1 calc R U . . .
H00B H -0.006691 0.260058 0.702099 0.064 Uiso 1 1 calc R U . . .
C1 C 0.3044(3) 0.3264(2) 0.8536(2) 0.0393(6) Uani 1 1 d . . . . .
H1 H 0.344322 0.381839 0.921710 0.047 Uiso 1 1 calc R U . . .
C2 C 0.1417(3) 0.3192(2) 0.8341(2) 0.0438(7) Uani 1 1 d . . . . .
H2 H 0.094621 0.270108 0.875707 0.053 Uiso 1 1 calc R U . . .
C3 C 0.0885(3) 0.4277(2) 0.8711(2) 0.0491(7) Uani 1 1 d . . . . .
H3A H 0.142046 0.471845 0.938705 0.059 Uiso 1 1 calc R U . . .
H3B H -0.011236 0.404749 0.883872 0.059 Uiso 1 1 calc R U . . .
C4 C 0.0972(3) 0.5077(2) 0.8000(2) 0.0480(7) Uani 1 1 d . . . . .
H4A H 0.114034 0.468270 0.729565 0.058 Uiso 1 1 calc R U . . .
H4B H 0.005552 0.526408 0.794567 0.058 Uiso 1 1 calc R U . . .
C5 C 0.2142(3) 0.6162(2) 0.8406(2) 0.0432(7) Uani 1 1 d . . . . .
C6 C 0.3463(3) 0.6287(2) 0.8114(2) 0.0464(7) Uani 1 1 d . . . . .
H6 H 0.412845 0.697400 0.842969 0.056 Uiso 1 1 calc R U . . .
C7 C 0.3963(3) 0.5408(2) 0.7315(2) 0.0452(7) Uani 1 1 d . . . . .
H7A H 0.315693 0.493609 0.680641 0.054 Uiso 1 1 calc R U . . .
H7B H 0.467714 0.577980 0.693719 0.054 Uiso 1 1 calc R U . . .
C8 C 0.3263(3) 0.2847(2) 0.6679(2) 0.0393(6) Uani 1 1 d . . . . .
H8 H 0.384167 0.309406 0.614857 0.047 Uiso 1 1 calc R U . . .
C9 C 0.3423(3) 0.1363(2) 0.7591(2) 0.0428(7) Uani 1 1 d . . . . .
C10 C 0.3253(3) 0.2115(2) 0.8545(2) 0.0396(6) Uani 1 1 d . . . . .
C11 C 0.3346(3) 0.1806(3) 0.9471(2) 0.0495(7) Uani 1 1 d . . . . .
H11 H 0.324794 0.230843 1.010625 0.059 Uiso 1 1 calc R U . . .
C12 C 0.3578(3) 0.0772(3) 0.9476(3) 0.0597(9) Uani 1 1 d . . . . .
H12 H 0.360361 0.056823 1.010258 0.072 Uiso 1 1 calc R U . . .
C13 C 0.3774(4) 0.0043(3) 0.8536(3) 0.0648(9) Uani 1 1 d . . . . .
H13 H 0.394326 -0.065258 0.853392 0.078 Uiso 1 1 calc R U . . .
C14 C 0.3720(3) 0.0335(3) 0.7600(3) 0.0576(9) Uani 1 1 d . . . . .
H14 H 0.388090 -0.015305 0.697709 0.069 Uiso 1 1 calc R U . . .
C15 C 0.1767(3) 0.7100(2) 0.9217(2) 0.0414(7) Uani 1 1 d . . . . .
C16 C 0.0584(3) 0.7495(3) 0.9004(2) 0.0530(8) Uani 1 1 d . . . . .
H16 H 0.000568 0.714876 0.836641 0.064 Uiso 1 1 calc R U . . .
C17 C 0.0257(4) 0.8393(3) 0.9724(3) 0.0639(9) Uani 1 1 d . . . . .
H17 H -0.052670 0.865407 0.956430 0.077 Uiso 1 1 calc R U . . .
C18 C 0.1075(4) 0.8895(3) 1.0663(3) 0.0687(10) Uani 1 1 d . . . . .
H18 H 0.084568 0.949657 1.114660 0.082 Uiso 1 1 calc R U . . .
C19 C 0.2236(4) 0.8523(3) 1.0903(3) 0.0682(10) Uani 1 1 d . . . . .
H19 H 0.279122 0.887102 1.155021 0.082 Uiso 1 1 calc R U . . .
C20 C 0.2589(3) 0.7622(3) 1.0182(2) 0.0549(8) Uani 1 1 d . . . . .
H20 H 0.337921 0.737218 1.034944 0.066 Uiso 1 1 calc R U . . .
C21 C 0.2687(3) 0.0855(2) 0.5679(2) 0.0484(7) Uani 1 1 d . . . . .
C22 C 0.2771(3) 0.1216(2) 0.4682(2) 0.0436(7) Uani 1 1 d . . . . .
C23 C 0.1522(4) 0.1045(3) 0.4063(2) 0.0603(9) Uani 1 1 d . . . . .
H23 H 0.064533 0.074336 0.428098 0.072 Uiso 1 1 calc R U . . .
C24 C 0.1558(5) 0.1319(3) 0.3113(3) 0.0743(11) Uani 1 1 d . . . . .
H24 H 0.070918 0.123410 0.270590 0.089 Uiso 1 1 calc R U . . .
C25 C 0.2869(6) 0.1719(3) 0.2777(3) 0.0798(12) Uani 1 1 d . . . . .
H25 H 0.290273 0.188276 0.213043 0.096 Uiso 1 1 calc R U . . .
C26 C 0.4116(5) 0.1877(3) 0.3386(3) 0.0736(10) Uani 1 1 d . . . . .
H26 H 0.499388 0.215299 0.315570 0.088 Uiso 1 1 calc R U . . .
C27 C 0.4077(4) 0.1629(3) 0.4344(2) 0.0600(9) Uani 1 1 d . . . . .
H27 H 0.492682 0.173936 0.476087 0.072 Uiso 1 1 calc R U . . .
C28 C 0.7031(3) 0.4346(2) 0.6896(2) 0.0418(7) Uani 1 1 d . . . . .
C29 C 0.7144(3) 0.3238(2) 0.6676(2) 0.0481(7) Uani 1 1 d . . . . .
H29 H 0.685942 0.281459 0.714520 0.058 Uiso 1 1 calc R U . . .
C30 C 0.7684(3) 0.2765(3) 0.5754(2) 0.0529(8) Uani 1 1 d . . . . .
H30 H 0.775701 0.201979 0.560747 0.063 Uiso 1 1 calc R U . . .
C31 C 0.8120(3) 0.3382(3) 0.5042(2) 0.0533(8) Uani 1 1 d . . . . .
C32 C 0.8001(3) 0.4487(3) 0.5278(2) 0.0560(8) Uani 1 1 d . . . . .
H32 H 0.829135 0.491105 0.481060 0.067 Uiso 1 1 calc R U . . .
C33 C 0.7459(3) 0.4980(3) 0.6197(2) 0.0526(8) Uani 1 1 d . . . . .
H33 H 0.738412 0.572441 0.634285 0.063 Uiso 1 1 calc R U . . .
C34 C 0.8740(4) 0.2859(3) 0.4050(3) 0.0797(11) Uani 1 1 d . . . . .
H34A H 0.974081 0.292283 0.421391 0.119 Uiso 1 1 calc R U . . .
H34B H 0.863130 0.324914 0.353148 0.119 Uiso 1 1 calc R U . . .
H34C H 0.823998 0.207288 0.377607 0.119 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 O3 1.424(2) . ?
S1 O4 1.435(2) . ?
S1 N2 1.649(2) . ?
S1 C28 1.761(3) . ?
O1 C00U 1.459(3) . ?
O1 C8 1.411(3) . ?
O2 C21 1.215(3) . ?
N1 N2 1.394(3) . ?
N1 C1 1.477(3) . ?
N1 C8 1.426(3) . ?
N2 C7 1.489(3) . ?
N3 C8 1.488(3) . ?
N3 C9 1.443(3) . ?
N3 C21 1.386(3) . ?
C00U H00A 0.9700 . ?
C00U H00B 0.9700 . ?
C00U C2 1.532(4) . ?
C1 H1 0.9800 . ?
C1 C2 1.556(4) . ?
C1 C10 1.515(3) . ?
C2 H2 0.9800 . ?
C2 C3 1.540(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.543(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.509(4) . ?
C5 C6 1.329(4) . ?
C5 C15 1.495(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.498(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8 0.9800 . ?
C9 C10 1.402(4) . ?
C9 C14 1.398(4) . ?
C10 C11 1.384(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.378(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.384(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.382(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.395(4) . ?
C15 C20 1.386(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.380(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.354(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.369(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.395(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.503(4) . ?
C22 C23 1.368(4) . ?
C22 C27 1.381(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.387(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.380(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.363(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.381(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.384(4) . ?
C28 C33 1.388(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.383(4) . ?
C30 H30 0.9300 . ?
C30 C31 1.389(4) . ?
C31 C32 1.381(4) . ?
C31 C34 1.512(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.388(4) . ?
C33 H33 0.9300 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 S1 O4 120.43(13) . . ?
O3 S1 N2 107.77(13) . . ?
O3 S1 C28 108.20(13) . . ?
O4 S1 N2 104.68(11) . . ?
O4 S1 C28 107.70(13) . . ?
N2 S1 C28 107.40(12) . . ?
C8 O1 C00U 112.4(2) . . ?
N2 N1 C1 118.2(2) . . ?
N2 N1 C8 118.5(2) . . ?
C8 N1 C1 111.1(2) . . ?
N1 N2 S1 112.84(15) . . ?
N1 N2 C7 122.7(2) . . ?
C7 N2 S1 119.23(18) . . ?
C9 N3 C8 118.0(2) . . ?
C21 N3 C8 115.6(2) . . ?
C21 N3 C9 121.2(2) . . ?
O1 C00U H00A 109.2 . . ?
O1 C00U H00B 109.2 . . ?
O1 C00U C2 112.3(2) . . ?
H00A C00U H00B 107.9 . . ?
C2 C00U H00A 109.2 . . ?
C2 C00U H00B 109.2 . . ?
N1 C1 H1 109.4 . . ?
N1 C1 C2 115.0(2) . . ?
N1 C1 C10 103.1(2) . . ?
C2 C1 H1 109.4 . . ?
C10 C1 H1 109.4 . . ?
C10 C1 C2 110.2(2) . . ?
C00U C2 C1 108.7(2) . . ?
C00U C2 H2 104.6 . . ?
C00U C2 C3 113.4(2) . . ?
C1 C2 H2 104.6 . . ?
C3 C2 C1 119.4(2) . . ?
C3 C2 H2 104.6 . . ?
C2 C3 H3A 107.4 . . ?
C2 C3 H3B 107.4 . . ?
C2 C3 C4 119.6(2) . . ?
H3A C3 H3B 107.0 . . ?
C4 C3 H3A 107.4 . . ?
C4 C3 H3B 107.4 . . ?
C3 C4 H4A 108.9 . . ?
C3 C4 H4B 108.9 . . ?
H4A C4 H4B 107.7 . . ?
C5 C4 C3 113.2(2) . . ?
C5 C4 H4A 108.9 . . ?
C5 C4 H4B 108.9 . . ?
C6 C5 C4 123.4(3) . . ?
C6 C5 C15 120.2(3) . . ?
C15 C5 C4 116.3(2) . . ?
C5 C6 H6 117.5 . . ?
C5 C6 C7 125.0(3) . . ?
C7 C6 H6 117.5 . . ?
N2 C7 C6 111.9(2) . . ?
N2 C7 H7A 109.2 . . ?
N2 C7 H7B 109.2 . . ?
C6 C7 H7A 109.2 . . ?
C6 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
O1 C8 N1 114.0(2) . . ?
O1 C8 N3 110.4(2) . . ?
O1 C8 H8 108.3 . . ?
N1 C8 N3 107.33(19) . . ?
N1 C8 H8 108.3 . . ?
N3 C8 H8 108.3 . . ?
C10 C9 N3 119.9(2) . . ?
C14 C9 N3 120.8(3) . . ?
C14 C9 C10 119.3(3) . . ?
C9 C10 C1 118.8(2) . . ?
C11 C10 C1 122.0(2) . . ?
C11 C10 C9 119.1(2) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 C10 121.7(3) . . ?
C12 C11 H11 119.2 . . ?
C11 C12 H12 120.5 . . ?
C11 C12 C13 119.0(3) . . ?
C13 C12 H12 120.5 . . ?
C12 C13 H13 119.6 . . ?
C14 C13 C12 120.8(3) . . ?
C14 C13 H13 119.6 . . ?
C9 C14 H14 120.0 . . ?
C13 C14 C9 120.0(3) . . ?
C13 C14 H14 120.0 . . ?
C16 C15 C5 120.2(3) . . ?
C20 C15 C5 121.8(2) . . ?
C20 C15 C16 118.0(3) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 121.0(3) . . ?
C17 C16 H16 119.5 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.2(3) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C19 120.4(3) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.2(3) . . ?
C20 C19 H19 119.9 . . ?
C15 C20 C19 120.2(3) . . ?
C15 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
O2 C21 N3 122.6(3) . . ?
O2 C21 C22 119.9(3) . . ?
N3 C21 C22 117.5(2) . . ?
C23 C22 C21 118.5(3) . . ?
C23 C22 C27 120.0(3) . . ?
C27 C22 C21 121.3(3) . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.3(3) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 120.4 . . ?
C25 C24 C23 119.2(3) . . ?
C25 C24 H24 120.4 . . ?
C24 C25 H25 119.7 . . ?
C26 C25 C24 120.6(3) . . ?
C26 C25 H25 119.7 . . ?
C25 C26 H26 119.9 . . ?
C25 C26 C27 120.1(4) . . ?
C27 C26 H26 119.9 . . ?
C22 C27 C26 119.7(3) . . ?
C22 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C29 C28 S1 120.2(2) . . ?
C29 C28 C33 120.3(3) . . ?
C33 C28 S1 119.5(2) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 C28 119.6(3) . . ?
C30 C29 H29 120.2 . . ?
C29 C30 H30 119.4 . . ?
C29 C30 C31 121.3(3) . . ?
C31 C30 H30 119.4 . . ?
C30 C31 C34 120.5(3) . . ?
C32 C31 C30 118.2(3) . . ?
C32 C31 C34 121.3(3) . . ?
C31 C32 H32 119.2 . . ?
C31 C32 C33 121.6(3) . . ?
C33 C32 H32 119.2 . . ?
C28 C33 C32 119.1(3) . . ?
C28 C33 H33 120.5 . . ?
C32 C33 H33 120.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 N2 C7 C6 -97.8(2) . . . . ?
S1 C28 C29 C30 -179.7(2) . . . . ?
S1 C28 C33 C32 179.6(2) . . . . ?
O1 C00U C2 C1 -47.2(3) . . . . ?
O1 C00U C2 C3 88.1(3) . . . . ?
O2 C21 C22 C23 56.3(4) . . . . ?
O2 C21 C22 C27 -118.6(3) . . . . ?
O3 S1 N2 N1 -44.3(2) . . . . ?
O3 S1 N2 C7 160.53(18) . . . . ?
O3 S1 C28 C29 27.5(3) . . . . ?
O3 S1 C28 C33 -152.1(2) . . . . ?
O4 S1 N2 N1 -173.66(17) . . . . ?
O4 S1 N2 C7 31.2(2) . . . . ?
O4 S1 C28 C29 159.2(2) . . . . ?
O4 S1 C28 C33 -20.4(3) . . . . ?
N1 N2 C7 C6 109.6(3) . . . . ?
N1 C1 C2 C00U 44.8(3) . . . . ?
N1 C1 C2 C3 -87.5(3) . . . . ?
N1 C1 C10 C9 -33.4(3) . . . . ?
N1 C1 C10 C11 143.6(3) . . . . ?
N2 S1 C28 C29 -88.6(2) . . . . ?
N2 S1 C28 C33 91.9(2) . . . . ?
N2 N1 C1 C2 93.3(3) . . . . ?
N2 N1 C1 C10 -146.7(2) . . . . ?
N2 N1 C8 O1 -86.2(3) . . . . ?
N2 N1 C8 N3 151.2(2) . . . . ?
N3 C9 C10 C1 -3.7(4) . . . . ?
N3 C9 C10 C11 179.2(3) . . . . ?
N3 C9 C14 C13 -177.8(3) . . . . ?
N3 C21 C22 C23 -125.2(3) . . . . ?
N3 C21 C22 C27 59.9(4) . . . . ?
C00U O1 C8 N1 -60.5(3) . . . . ?
C00U O1 C8 N3 60.4(3) . . . . ?
C00U C2 C3 C4 -46.3(3) . . . . ?
C1 N1 N2 S1 109.4(2) . . . . ?
C1 N1 N2 C7 -96.4(3) . . . . ?
C1 N1 C8 O1 55.7(3) . . . . ?
C1 N1 C8 N3 -66.9(3) . . . . ?
C1 C2 C3 C4 83.9(3) . . . . ?
C1 C10 C11 C12 -178.1(3) . . . . ?
C2 C1 C10 C9 89.8(3) . . . . ?
C2 C1 C10 C11 -93.2(3) . . . . ?
C2 C3 C4 C5 -106.6(3) . . . . ?
C3 C4 C5 C6 92.4(3) . . . . ?
C3 C4 C5 C15 -84.5(3) . . . . ?
C4 C5 C6 C7 2.9(4) . . . . ?
C4 C5 C15 C16 -55.7(4) . . . . ?
C4 C5 C15 C20 126.1(3) . . . . ?
C5 C6 C7 N2 -92.1(3) . . . . ?
C5 C15 C16 C17 -177.2(3) . . . . ?
C5 C15 C20 C19 177.7(3) . . . . ?
C6 C5 C15 C16 127.3(3) . . . . ?
C6 C5 C15 C20 -51.0(4) . . . . ?
C8 O1 C00U C2 56.1(3) . . . . ?
C8 N1 N2 S1 -111.4(2) . . . . ?
C8 N1 N2 C7 42.7(3) . . . . ?
C8 N1 C1 C2 -48.7(3) . . . . ?
C8 N1 C1 C10 71.3(2) . . . . ?
C8 N3 C9 C10 10.1(4) . . . . ?
C8 N3 C9 C14 -169.0(3) . . . . ?
C8 N3 C21 O2 -148.8(3) . . . . ?
C8 N3 C21 C22 32.8(3) . . . . ?
C9 N3 C8 O1 -101.4(3) . . . . ?
C9 N3 C8 N1 23.4(3) . . . . ?
C9 N3 C21 O2 5.4(4) . . . . ?
C9 N3 C21 C22 -173.1(2) . . . . ?
C9 C10 C11 C12 -1.0(4) . . . . ?
C10 C1 C2 C00U -71.2(3) . . . . ?
C10 C1 C2 C3 156.6(2) . . . . ?
C10 C9 C14 C13 3.1(4) . . . . ?
C10 C11 C12 C13 2.3(5) . . . . ?
C11 C12 C13 C14 -0.8(5) . . . . ?
C12 C13 C14 C9 -1.9(5) . . . . ?
C14 C9 C10 C1 175.4(3) . . . . ?
C14 C9 C10 C11 -1.7(4) . . . . ?
C15 C5 C6 C7 179.7(2) . . . . ?
C15 C16 C17 C18 -1.1(5) . . . . ?
C16 C15 C20 C19 -0.6(4) . . . . ?
C16 C17 C18 C19 0.4(5) . . . . ?
C17 C18 C19 C20 0.1(5) . . . . ?
C18 C19 C20 C15 0.0(5) . . . . ?
C20 C15 C16 C17 1.2(4) . . . . ?
C21 N3 C8 O1 53.6(3) . . . . ?
C21 N3 C8 N1 178.5(2) . . . . ?
C21 N3 C9 C10 -143.5(3) . . . . ?
C21 N3 C9 C14 37.4(4) . . . . ?
C21 C22 C23 C24 -177.1(3) . . . . ?
C21 C22 C27 C26 175.4(3) . . . . ?
C22 C23 C24 C25 2.8(5) . . . . ?
C23 C22 C27 C26 0.6(4) . . . . ?
C23 C24 C25 C26 -2.0(5) . . . . ?
C24 C25 C26 C27 0.5(5) . . . . ?
C25 C26 C27 C22 0.2(5) . . . . ?
C27 C22 C23 C24 -2.1(4) . . . . ?
C28 S1 N2 N1 72.0(2) . . . . ?
C28 S1 N2 C7 -83.1(2) . . . . ?
C28 C29 C30 C31 0.2(4) . . . . ?
C29 C28 C33 C32 0.0(4) . . . . ?
C29 C30 C31 C32 0.0(4) . . . . ?
C29 C30 C31 C34 178.6(3) . . . . ?
C30 C31 C32 C33 -0.2(4) . . . . ?
C31 C32 C33 C28 0.2(5) . . . . ?
C33 C28 C29 C30 -0.2(4) . . . . ?
C34 C31 C32 C33 -178.8(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
