# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

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

data_zhl
_audit_block_doi                 10.5517/ccdc.csd.cc2fh3wy
_database_code_depnum_ccdc_archive 'CCDC 2248860'
loop_
_audit_author_name
_audit_author_address
'XiangXin Zhang'
;Dalian Institute of Chemical Physics, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2023-03-15 deposited with the CCDC.	2023-09-25 downloaded from the CCDC.
;
_audit_creation_date             2023-03-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H21 N O2 S'
_chemical_formula_sum            'C27 H21 N O2 S'
_chemical_formula_weight         423.51
_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      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                   13.2324(6)
_cell_length_b                   9.0288(4)
_cell_length_c                   19.0515(9)
_cell_angle_alpha                90
_cell_angle_beta                 96.874(2)
_cell_angle_gamma                90
_cell_volume                     2259.77(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9996
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      24.21
_cell_measurement_theta_min      2.50
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.166
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1250 before and 0.0578 after correction. The Ratio of minimum to maximum transmission is 0.9136. 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    1.245
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            52161
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.670
_diffrn_reflns_theta_min         2.500
_diffrn_ambient_temperature      294.8
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_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_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3524
_reflns_number_total             5226
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.190
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.901
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         5226
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_gt           0.0439
_refine_ls_restrained_S_all      0.901
_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)+(0.0780P)²+0.6390P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1144
_refine_ls_wR_factor_ref         0.1393
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C27(H27), C26(H26), C14(H14), C21(H21), C23(H23), C17(H17), C10(H10),
 C25(H25), C18(H18), C20(H20), C24(H24), C13(H13), C19(H19), C11(H11), C12(H12),
  C2(H2), C6(H6), C4(H4), C3(H3), C5(H5)
;
_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 0.58073(3) 0.38662(5) 0.40411(2) 0.05303(16) Uani 1 1 d . . . . .
O1 O 0.64463(10) 0.38025(15) 0.34862(7) 0.0607(4) Uani 1 1 d . . . . .
O2 O 0.50658(11) 0.50355(17) 0.40262(8) 0.0734(4) Uani 1 1 d . . . . .
N1 N 0.81155(11) 0.30686(15) 0.45179(7) 0.0456(3) Uani 1 1 d . . . . .
C8 C 0.74900(13) 0.34651(17) 0.50270(9) 0.0433(4) Uani 1 1 d . . . . .
C16 C 0.84989(13) 0.56326(19) 0.42180(9) 0.0465(4) Uani 1 1 d . . . . .
C22 C 0.90558(13) 0.33619(19) 0.35507(9) 0.0444(4) Uani 1 1 d . . . . .
C15 C 0.85248(12) 0.39857(18) 0.41283(9) 0.0428(4) Uani 1 1 d . . . . .
C9 C 0.79229(12) 0.31773(19) 0.57711(9) 0.0473(4) Uani 1 1 d . . . . .
C7 C 0.65052(13) 0.38564(18) 0.48682(9) 0.0476(4) Uani 1 1 d . . . . .
H7 H 0.6165 0.4153 0.5244 0.057 Uiso 1 1 calc R . . . .
C27 C 0.87164(15) 0.2039(2) 0.32373(10) 0.0542(5) Uani 1 1 d . . . . .
H27 H 0.8143 0.1579 0.3375 0.065 Uiso 1 1 calc R . . . .
C1 C 0.51561(15) 0.2164(2) 0.40452(10) 0.0599(5) Uani 1 1 d . . . . .
C26 C 0.92221(17) 0.1399(2) 0.27232(11) 0.0635(5) Uani 1 1 d . . . . .
H26 H 0.8981 0.0521 0.2510 0.076 Uiso 1 1 calc R . . . .
C14 C 0.74993(15) 0.3791(2) 0.63380(10) 0.0607(5) Uani 1 1 d . . . . .
H14 H 0.6959 0.4452 0.6255 0.073 Uiso 1 1 calc R . . . .
C21 C 0.87962(15) 0.6267(2) 0.48685(11) 0.0575(5) Uani 1 1 d . . . . .
H21 H 0.9016 0.5670 0.5255 0.069 Uiso 1 1 calc R . . . .
C23 C 0.99042(16) 0.4035(2) 0.33305(10) 0.0602(5) Uani 1 1 d . . . . .
H23 H 1.0128 0.4942 0.3522 0.072 Uiso 1 1 calc R . . . .
C17 C 0.81777(16) 0.6537(2) 0.36506(11) 0.0617(5) Uani 1 1 d . . . . .
H17 H 0.7992 0.6125 0.3206 0.074 Uiso 1 1 calc R . . . .
C10 C 0.87428(15) 0.2221(2) 0.59093(11) 0.0630(5) Uani 1 1 d . . . . .
H10 H 0.9050 0.1823 0.5537 0.076 Uiso 1 1 calc R . . . .
C25 C 1.00748(18) 0.2048(3) 0.25257(12) 0.0724(6) Uani 1 1 d . . . . .
H25 H 1.0423 0.1602 0.2186 0.087 Uiso 1 1 calc R . . . .
C18 C 0.8131(2) 0.8055(2) 0.37418(15) 0.0798(7) Uani 1 1 d . . . . .
H18 H 0.7894 0.8657 0.3361 0.096 Uiso 1 1 calc R . . . .
C20 C 0.87691(19) 0.7792(2) 0.49481(13) 0.0752(6) Uani 1 1 d . . . . .
H20 H 0.8982 0.8213 0.5386 0.090 Uiso 1 1 calc R . . . .
C24 C 1.04175(19) 0.3363(3) 0.28287(12) 0.0762(6) Uani 1 1 d . . . . .
H24 H 1.1000 0.3803 0.2694 0.091 Uiso 1 1 calc R . . . .
C13 C 0.78761(18) 0.3426(3) 0.70224(12) 0.0791(7) Uani 1 1 d . . . . .
H13 H 0.7590 0.3844 0.7399 0.095 Uiso 1 1 calc R . . . .
C19 C 0.8434(2) 0.8679(2) 0.43903(15) 0.0816(7) Uani 1 1 d . . . . .
H19 H 0.8410 0.9701 0.4448 0.098 Uiso 1 1 calc R . . . .
C11 C 0.9104(2) 0.1857(3) 0.65979(14) 0.0856(7) Uani 1 1 d . . . . .
H11 H 0.9647 0.1203 0.6687 0.103 Uiso 1 1 calc R . . . .
C12 C 0.8670(2) 0.2451(3) 0.71505(14) 0.0906(8) Uani 1 1 d . . . . .
H12 H 0.8913 0.2193 0.7612 0.109 Uiso 1 1 calc R . . . .
C2 C 0.5668(2) 0.0893(3) 0.39144(14) 0.0860(7) Uani 1 1 d . . . . .
H2 H 0.6338 0.0944 0.3815 0.103 Uiso 1 1 calc R . . . .
C6 C 0.41741(19) 0.2107(3) 0.42024(14) 0.0916(8) Uani 1 1 d . . . . .
H6 H 0.3832 0.2964 0.4307 0.110 Uiso 1 1 calc R . . . .
C4 C 0.4212(4) -0.0522(5) 0.40641(17) 0.1268(15) Uani 1 1 d . . . . .
H4 H 0.3882 -0.1432 0.4063 0.152 Uiso 1 1 calc R . . . .
C3 C 0.5191(3) -0.0460(3) 0.39301(17) 0.1150(11) Uani 1 1 d . . . . .
H3 H 0.5540 -0.1325 0.3849 0.138 Uiso 1 1 calc R . . . .
C5 C 0.3705(3) 0.0735(5) 0.4200(2) 0.1286(13) Uani 1 1 d . . . . .
H5 H 0.3032 0.0674 0.4293 0.154 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O1 1.4318(14) . ?
S1 O2 1.4392(14) . ?
S1 C7 1.7284(19) . ?
S1 C1 1.762(2) . ?
N1 C8 1.395(2) . ?
N1 C15 1.275(2) . ?
C8 C9 1.487(2) . ?
C8 C7 1.349(2) . ?
C16 C15 1.498(2) . ?
C16 C21 1.379(3) . ?
C16 C17 1.381(3) . ?
C22 C15 1.486(2) . ?
C22 C27 1.386(2) . ?
C22 C23 1.385(2) . ?
C9 C14 1.390(3) . ?
C9 C10 1.387(3) . ?
C7 H7 0.9300 . ?
C27 H27 0.9300 . ?
C27 C26 1.377(3) . ?
C1 C2 1.371(3) . ?
C1 C6 1.369(3) . ?
C26 H26 0.9300 . ?
C26 C25 1.364(3) . ?
C14 H14 0.9300 . ?
C14 C13 1.379(3) . ?
C21 H21 0.9300 . ?
C21 C20 1.386(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.378(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.384(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.381(3) . ?
C25 H25 0.9300 . ?
C25 C24 1.373(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.373(4) . ?
C20 H20 0.9300 . ?
C20 C19 1.362(3) . ?
C24 H24 0.9300 . ?
C13 H13 0.9300 . ?
C13 C12 1.370(4) . ?
C19 H19 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.368(4) . ?
C12 H12 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.377(4) . ?
C6 H6 0.9300 . ?
C6 C5 1.385(5) . ?
C4 H4 0.9300 . ?
C4 C3 1.351(5) . ?
C4 C5 1.359(5) . ?
C3 H3 0.9300 . ?
C5 H5 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 O2 118.45(8) . . ?
O1 S1 C7 112.00(8) . . ?
O1 S1 C1 107.49(9) . . ?
O2 S1 C7 108.08(9) . . ?
O2 S1 C1 107.89(10) . . ?
C7 S1 C1 101.52(8) . . ?
C15 N1 C8 124.53(14) . . ?
N1 C8 C9 115.15(15) . . ?
C7 C8 N1 123.29(16) . . ?
C7 C8 C9 120.74(16) . . ?
C21 C16 C15 120.46(16) . . ?
C21 C16 C17 119.08(18) . . ?
C17 C16 C15 120.46(17) . . ?
C27 C22 C15 119.22(15) . . ?
C27 C22 C23 118.71(16) . . ?
C23 C22 C15 122.03(16) . . ?
N1 C15 C16 124.13(15) . . ?
N1 C15 C22 117.16(15) . . ?
C22 C15 C16 118.71(14) . . ?
C14 C9 C8 121.72(17) . . ?
C10 C9 C8 119.55(17) . . ?
C10 C9 C14 118.67(18) . . ?
S1 C7 H7 116.5 . . ?
C8 C7 S1 127.02(14) . . ?
C8 C7 H7 116.5 . . ?
C22 C27 H27 119.7 . . ?
C26 C27 C22 120.51(18) . . ?
C26 C27 H27 119.7 . . ?
C2 C1 S1 118.48(17) . . ?
C6 C1 S1 120.7(2) . . ?
C6 C1 C2 120.7(2) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 C27 120.28(19) . . ?
C25 C26 H26 119.9 . . ?
C9 C14 H14 119.8 . . ?
C13 C14 C9 120.4(2) . . ?
C13 C14 H14 119.8 . . ?
C16 C21 H21 119.9 . . ?
C16 C21 C20 120.2(2) . . ?
C20 C21 H21 119.9 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.11(19) . . ?
C24 C23 H23 119.9 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.1(2) . . ?
C18 C17 H17 120.0 . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.1(2) . . ?
C11 C10 H10 119.9 . . ?
C26 C25 H25 120.1 . . ?
C26 C25 C24 119.88(19) . . ?
C24 C25 H25 120.1 . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.5(2) . . ?
C19 C18 H18 119.8 . . ?
C21 C20 H20 119.7 . . ?
C19 C20 C21 120.6(2) . . ?
C19 C20 H20 119.7 . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.5(2) . . ?
C25 C24 H24 119.8 . . ?
C14 C13 H13 119.8 . . ?
C12 C13 C14 120.3(2) . . ?
C12 C13 H13 119.8 . . ?
C18 C19 H19 120.2 . . ?
C20 C19 C18 119.6(2) . . ?
C20 C19 H19 120.2 . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.6(2) . . ?
C12 C11 H11 119.7 . . ?
C13 C12 H12 120.0 . . ?
C11 C12 C13 119.9(2) . . ?
C11 C12 H12 120.1 . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 120.1(3) . . ?
C3 C2 H2 120.0 . . ?
C1 C6 H6 121.0 . . ?
C1 C6 C5 118.0(3) . . ?
C5 C6 H6 121.0 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C5 C4 C3 120.5(3) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.6(3) . . ?
C4 C3 H3 120.2 . . ?
C6 C5 H5 119.5 . . ?
C4 C5 C6 121.1(3) . . ?
C4 C5 H5 119.5 . . ?

_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_1
_audit_block_doi                 10.5517/ccdc.csd.cc2dndyf
_database_code_depnum_ccdc_archive 'CCDC 2224155'
loop_
_audit_author_name
_audit_author_address
'XiangXin Zhang'
;Dalian Institute of Chemical Physics, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2022-12-03 deposited with the CCDC.	2023-09-25 downloaded from the CCDC.
;
_audit_creation_date             2022-12-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C28 H23 N O2 S'
_chemical_formula_sum            'C28 H23 N O2 S'
_chemical_formula_weight         437.53
_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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   14.8707(9)
_cell_length_b                   9.3692(5)
_cell_length_c                   17.0525(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.269(7)
_cell_angle_gamma                90.00
_cell_volume                     2268.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4543
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      67.0750
_cell_measurement_theta_min      5.3560
_exptl_absorpt_coefficient_mu    1.460
_exptl_absorpt_correction_T_max  0.8559
_exptl_absorpt_correction_T_min  0.7999
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0699
_diffrn_reflns_av_unetI/netI     0.0525
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14379
_diffrn_reflns_theta_full        67.03
_diffrn_reflns_theta_max         67.03
_diffrn_reflns_theta_min         3.11
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3115
_reflns_number_total             4025
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.365
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4025
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0630
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0873P)²+1.6328P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1698
_refine_ls_wR_factor_ref         0.1884
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C4(H4), C9(H9)
2.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B)
2.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C12(H12), C13(H13), C14(H14), C17(H17), C18(H18), C19(H19),
 C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27),
  C28(H28), C29(H29), C30(H30), C31(H31)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
S1 S 0.08027(5) 0.16337(8) 0.24002(5) 0.0491(3) Uani 1 d . . .
N1 N 0.31983(17) 0.0957(2) 0.30746(14) 0.0424(5) Uani 1 d . . .
C2 C 0.36222(19) 0.1626(3) 0.37373(17) 0.0382(6) Uani 1 d . . .
C3 C 0.3322(2) 0.1612(3) 0.45021(17) 0.0425(6) Uani 1 d . . .
C4 C 0.2389(2) 0.0064(3) 0.30456(17) 0.0405(6) Uani 1 d . . .
H4 H 0.2168 0.0238 0.3524 0.049 Uiso 1 calc . . R
O2 O 0.13284(18) 0.2934(2) 0.25937(17) 0.0718(8) Uani 1 d . . .
O1 O 0.03645(17) 0.1088(3) 0.29831(14) 0.0655(7) Uani 1 d . . .
C7 C 0.44483(19) 0.2519(3) 0.37276(18) 0.0413(6) Uani 1 d . . .
C8 C 0.2610(2) -0.1504(3) 0.29809(17) 0.0420(6) Uani 1 d . . .
C9 C 0.1584(2) 0.0302(3) 0.22375(18) 0.0422(6) Uani 1 d . . .
H9 H 0.1857 0.0638 0.1813 0.051 Uiso 1 calc . . R
C10 C 0.5005(2) 0.3172(3) 0.4434(2) 0.0507(7) Uani 1 d . . .
H10 H 0.4877 0.3027 0.4929 0.061 Uiso 1 calc . . R
C11 C -0.0081(2) 0.1884(3) 0.14580(19) 0.0492(7) Uani 1 d . . .
C12 C 0.2642(3) 0.2561(4) 0.4577(2) 0.0556(8) Uani 1 d . . .
H12 H 0.2388 0.3213 0.4158 0.067 Uiso 1 calc . . R
C13 C 0.3391(2) -0.2233(3) 0.3445(2) 0.0525(8) Uani 1 d . . .
H13 H 0.3862 -0.1764 0.3845 0.063 Uiso 1 calc . . R
C14 C 0.3698(3) 0.0661(4) 0.5136(2) 0.0587(8) Uani 1 d . . .
H14 H 0.4159 0.0018 0.5097 0.070 Uiso 1 calc . . R
C15 C 0.1905(2) -0.2177(3) 0.23847(19) 0.0462(7) Uani 1 d . . .
C16 C 0.1124(2) -0.1154(3) 0.1981(2) 0.0531(8) Uani 1 d . . .
H16A H 0.0584 -0.1289 0.2181 0.064 Uiso 1 calc . . R
H16B H 0.0927 -0.1263 0.1388 0.064 Uiso 1 calc . . R
C17 C 0.5752(2) 0.4041(4) 0.4411(2) 0.0625(9) Uani 1 d . . .
H17 H 0.6120 0.4471 0.4891 0.075 Uiso 1 calc . . R
C18 C 0.1972(3) -0.3632(3) 0.2250(2) 0.0559(8) Uani 1 d . . .
H18 H 0.1498 -0.4102 0.1854 0.067 Uiso 1 calc . . R
C19 C 0.2755(3) -0.4368(3) 0.2715(2) 0.0570(8) Uani 1 d . . .
H19 H 0.2804 -0.5341 0.2630 0.068 Uiso 1 calc . . R
C20 C -0.0864(2) 0.1014(4) 0.1245(2) 0.0593(8) Uani 1 d . . .
H20 H -0.0908 0.0242 0.1574 0.071 Uiso 1 calc . . R
C21 C 0.4659(3) 0.2761(4) 0.2997(2) 0.0602(9) Uani 1 d . . .
H21 H 0.4299 0.2326 0.2517 0.072 Uiso 1 calc . . R
C22 C 0.2335(3) 0.2553(4) 0.5265(2) 0.0705(10) Uani 1 d . . .
H22 H 0.1871 0.3192 0.5304 0.085 Uiso 1 calc . . R
C23 C 0.5952(3) 0.4270(4) 0.3689(3) 0.0685(10) Uani 1 d . . .
H23 H 0.6457 0.4846 0.3677 0.082 Uiso 1 calc . . R
C24 C -0.1582(3) 0.1306(5) 0.0539(2) 0.0700(10) Uani 1 d . . .
H24 H -0.2112 0.0724 0.0392 0.084 Uiso 1 calc . . R
C25 C 0.2708(3) 0.1610(5) 0.5893(2) 0.0744(11) Uani 1 d . . .
H25 H 0.2502 0.1611 0.6357 0.089 Uiso 1 calc . . R
C26 C 0.3463(3) -0.3682(4) 0.3302(2) 0.0578(8) Uani 1 d . . .
H26 H 0.3989 -0.4190 0.3603 0.069 Uiso 1 calc . . R
C27 C -0.1522(3) 0.2435(5) 0.0054(3) 0.0852(13) Uani 1 d . . .
H27 H -0.2013 0.2629 -0.0418 0.102 Uiso 1 calc . . R
C28 C 0.3388(3) 0.0665(5) 0.5831(2) 0.0750(11) Uani 1 d . . .
H28 H 0.3644 0.0023 0.6254 0.090 Uiso 1 calc . . R
C29 C 0.5398(3) 0.3641(5) 0.2978(3) 0.0748(11) Uani 1 d . . .
H29 H 0.5523 0.3810 0.2483 0.090 Uiso 1 calc . . R
C30 C -0.0013(3) 0.3019(5) 0.0975(3) 0.0913(15) Uani 1 d . . .
H30 H 0.0514 0.3609 0.1122 0.110 Uiso 1 calc . . R
C31 C -0.0742(4) 0.3279(6) 0.0261(4) 0.117(2) Uani 1 d . . .
H31 H -0.0696 0.4037 -0.0078 0.140 Uiso 1 calc . . R


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O2 1.432(2) . ?
S1 O1 1.435(3) . ?
S1 C9 1.782(3) . ?
S1 C11 1.763(3) . ?
N1 C2 1.282(3) . ?
N1 C4 1.454(4) . ?
C2 C3 1.499(4) . ?
C2 C7 1.491(4) . ?
C3 C12 1.381(4) . ?
C3 C14 1.384(4) . ?
C4 C8 1.517(4) . ?
C4 C9 1.550(4) . ?
C7 C10 1.385(4) . ?
C7 C21 1.390(4) . ?
C8 C13 1.377(4) . ?
C8 C15 1.377(4) . ?
C9 C16 1.531(4) . ?
C10 C17 1.387(5) . ?
C11 C20 1.379(5) . ?
C11 C30 1.367(5) . ?
C12 C22 1.380(5) . ?
C13 C26 1.389(5) . ?
C14 C28 1.392(5) . ?
C15 C16 1.506(4) . ?
C15 C18 1.390(4) . ?
C17 C23 1.368(5) . ?
C18 C19 1.382(5) . ?
C19 C26 1.377(5) . ?
C20 C24 1.379(5) . ?
C21 C29 1.383(5) . ?
C22 C25 1.371(6) . ?
C23 C29 1.379(6) . ?
C24 C27 1.362(6) . ?
C25 C28 1.372(6) . ?
C27 C31 1.361(7) . ?
C30 C31 1.391(6) . ?

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 O1 118.21(17) . . ?
O2 S1 C9 107.14(15) . . ?
O2 S1 C11 107.75(15) . . ?
O1 S1 C9 108.04(14) . . ?
O1 S1 C11 108.05(15) . . ?
C11 S1 C9 107.17(14) . . ?
C2 N1 C4 119.8(2) . . ?
N1 C2 C3 124.6(2) . . ?
N1 C2 C7 117.1(2) . . ?
C7 C2 C3 118.3(2) . . ?
C12 C3 C2 119.4(3) . . ?
C12 C3 C14 118.7(3) . . ?
C14 C3 C2 122.0(3) . . ?
N1 C4 C8 111.4(2) . . ?
N1 C4 C9 111.1(2) . . ?
C8 C4 C9 101.6(2) . . ?
C10 C7 C2 121.4(3) . . ?
C10 C7 C21 118.1(3) . . ?
C21 C7 C2 120.5(3) . . ?
C13 C8 C4 127.0(3) . . ?
C15 C8 C4 111.3(3) . . ?
C15 C8 C13 121.6(3) . . ?
C4 C9 S1 109.25(19) . . ?
C16 C9 S1 114.3(2) . . ?
C16 C9 C4 106.7(2) . . ?
C7 C10 C17 120.9(3) . . ?
C20 C11 S1 120.2(3) . . ?
C30 C11 S1 118.9(3) . . ?
C30 C11 C20 120.6(3) . . ?
C22 C12 C3 120.8(3) . . ?
C8 C13 C26 118.6(3) . . ?
C3 C14 C28 120.3(3) . . ?
C8 C15 C16 111.1(2) . . ?
C8 C15 C18 119.6(3) . . ?
C18 C15 C16 129.2(3) . . ?
C15 C16 C9 102.6(2) . . ?
C23 C17 C10 120.5(3) . . ?
C19 C18 C15 119.0(3) . . ?
C26 C19 C18 121.0(3) . . ?
C24 C20 C11 119.1(3) . . ?
C29 C21 C7 120.7(3) . . ?
C25 C22 C12 120.5(4) . . ?
C17 C23 C29 119.5(3) . . ?
C27 C24 C20 120.8(4) . . ?
C22 C25 C28 119.5(3) . . ?
C19 C26 C13 120.1(3) . . ?
C31 C27 C24 119.9(4) . . ?
C25 C28 C14 120.3(4) . . ?
C23 C29 C21 120.3(3) . . ?
C11 C30 C31 119.1(4) . . ?
C27 C31 C30 120.5(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_1_CCDC1
_audit_block_doi                 10.5517/ccdc.csd.cc2dmd7p
_database_code_depnum_ccdc_archive 'CCDC 2223172'
loop_
_audit_author_name
_audit_author_address
ZXX
;Dalian Institute of Chemical Physics, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2022-11-30 deposited with the CCDC.	2023-09-25 downloaded from the CCDC.
;
_audit_creation_date             2022-11-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C28 H25 N O3 S'
_chemical_formula_sum            'C28 H25 N O3 S'
_chemical_formula_weight         455.55
_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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   13.7117(3)
_cell_length_b                   9.2350(2)
_cell_length_c                   18.8993(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.4340(10)
_cell_angle_gamma                90.00
_cell_volume                     2353.60(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7482
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      74.83
_cell_measurement_theta_min      5.27
_exptl_absorpt_coefficient_mu    1.460
_exptl_absorpt_correction_T_max  0.8443
_exptl_absorpt_correction_T_min  0.7895
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_unetI/netI     0.0461
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19113
_diffrn_reflns_theta_full        75.43
_diffrn_reflns_theta_max         75.43
_diffrn_reflns_theta_min         5.27
_diffrn_ambient_temperature      299.5
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3666
_reflns_number_total             4765
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         4765
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0512
_refine_ls_restrained_S_all      1.132
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0830P)²+0.4055P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1459
_refine_ls_wR_factor_ref         0.1641
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_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:
 C006(H006)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B)
2.c Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00E(H00E), C00F(H00F), C00G(H00G), C00I(H00I), C00J(H00J),
 C00K(H00K), C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P),
 C00Q(H00Q), C00R(H00R), C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W),
 C00X(H00X)
2.d Idealised Me refined as rotating group:
 C00S(H00A,H00B,H00D)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
S001 S 0.86872(4) 0.39834(6) 0.53216(3) 0.05467(19) Uani 1 d . . .
N1 N 0.71763(12) 0.66984(17) 0.53533(9) 0.0463(4) Uani 1 d . . .
O003 O 0.91769(13) 0.29574(19) 0.49367(11) 0.0776(5) Uani 1 d . . .
O004 O 0.75797(14) 1.1386(2) 0.29941(10) 0.0769(5) Uani 1 d . . .
O005 O 0.92263(14) 0.4566(2) 0.59779(10) 0.0811(5) Uani 1 d . . .
C006 C 0.80912(14) 0.6866(2) 0.50616(11) 0.0447(4) Uani 1 d . . .
H006 H 0.8641 0.7110 0.5452 0.054 Uiso 1 calc . . R
C1 C 0.71201(14) 0.7214(2) 0.59741(10) 0.0460(4) Uani 1 d . . .
C2 C 0.83135(15) 0.5440(2) 0.47156(11) 0.0475(4) Uani 1 d . . .
H2A H 0.8833 0.5610 0.4439 0.057 Uiso 1 calc . . R
H2B H 0.7725 0.5145 0.4381 0.057 Uiso 1 calc . . R
C009 C 0.61690(15) 0.6962(2) 0.62411(12) 0.0526(5) Uani 1 d . . .
C00A C 0.79678(14) 0.8052(2) 0.44988(11) 0.0452(4) Uani 1 d . . .
C00B C 0.79185(15) 0.8016(2) 0.64616(11) 0.0470(4) Uani 1 d . . .
C00C C 0.87541(16) 0.8957(2) 0.44407(12) 0.0519(5) Uani 1 d . . .
H00C H 0.9361 0.8815 0.4744 0.062 Uiso 1 calc . . R
C00D C 0.77652(17) 1.0290(2) 0.34903(12) 0.0548(5) Uani 1 d . . .
C00E C 0.82871(16) 0.9321(2) 0.62555(11) 0.0516(5) Uani 1 d . . .
H00E H 0.8044 0.9697 0.5802 0.062 Uiso 1 calc . . R
C00F C 0.70789(16) 0.8278(2) 0.40268(12) 0.0569(5) Uani 1 d . . .
H00F H 0.6542 0.7677 0.4051 0.068 Uiso 1 calc . . R
C00G C 0.86580(16) 1.0068(2) 0.39429(12) 0.0556(5) Uani 1 d . . .
H00G H 0.9196 1.0665 0.3914 0.067 Uiso 1 calc . . R
C00H C 0.76011(16) 0.3136(2) 0.55041(11) 0.0513(5) Uani 1 d . . .
C00I C 0.82945(17) 0.7479(3) 0.71434(12) 0.0588(5) Uani 1 d . . .
H00I H 0.8058 0.6607 0.7292 0.071 Uiso 1 calc . . R
C00J C 0.90111(17) 1.0063(3) 0.67176(13) 0.0619(6) Uani 1 d . . .
H00J H 0.9250 1.0937 0.6573 0.074 Uiso 1 calc . . R
C00K C 0.70472(19) 0.2286(3) 0.49777(14) 0.0652(6) Uani 1 d . . .
H00K H 0.7228 0.2197 0.4529 0.078 Uiso 1 calc . . R
C00L C 0.55317(17) 0.5873(3) 0.59461(14) 0.0638(6) Uani 1 d . . .
H00L H 0.5689 0.5310 0.5574 0.077 Uiso 1 calc . . R
C00M C 0.90218(19) 0.8238(3) 0.76049(13) 0.0677(7) Uani 1 d . . .
H00M H 0.9266 0.7875 0.8062 0.081 Uiso 1 calc . . R
C00N C 0.69778(18) 0.9372(3) 0.35251(13) 0.0631(6) Uani 1 d . . .
H00N H 0.6380 0.9494 0.3209 0.076 Uiso 1 calc . . R
C00O C 0.93820(18) 0.9520(3) 0.73905(14) 0.0674(6) Uani 1 d . . .
H00O H 0.9874 1.0020 0.7698 0.081 Uiso 1 calc . . R
C00P C 0.59068(19) 0.7820(3) 0.67862(14) 0.0698(7) Uani 1 d . . .
H00P H 0.6325 0.8562 0.6988 0.084 Uiso 1 calc . . R
C00Q C 0.7354(2) 0.3272(3) 0.61732(13) 0.0686(7) Uani 1 d . . .
H00Q H 0.7731 0.3851 0.6523 0.082 Uiso 1 calc . . R
C00R C 0.6227(2) 0.1574(3) 0.51229(18) 0.0823(8) Uani 1 d . . .
H00R H 0.5845 0.1007 0.4771 0.099 Uiso 1 calc . . R
C00S C 0.8321(2) 1.2468(3) 0.30119(17) 0.0806(8) Uani 1 d . . .
H00A H 0.8061 1.3257 0.2704 0.121 Uiso 1 calc . . GR
H00B H 0.8886 1.2063 0.2848 0.121 Uiso 1 calc . . GR
H00D H 0.8518 1.2816 0.3495 0.121 Uiso 1 calc . . GR
C00T C 0.5975(2) 0.1704(4) 0.5794(2) 0.0888(9) Uani 1 d . . .
H00T H 0.5419 0.1223 0.5893 0.107 Uiso 1 calc . . R
C00U C 0.6536(3) 0.2536(3) 0.63173(19) 0.0867(9) Uani 1 d . . .
H00U H 0.6365 0.2604 0.6770 0.104 Uiso 1 calc . . R
C00V C 0.46619(19) 0.5612(4) 0.61985(19) 0.0841(8) Uani 1 d . . .
H00V H 0.4243 0.4867 0.6002 0.101 Uiso 1 calc . . R
C00W C 0.5028(2) 0.7569(4) 0.70265(17) 0.0869(9) Uani 1 d . . .
H00W H 0.4850 0.8156 0.7382 0.104 Uiso 1 calc . . R
C00X C 0.4417(2) 0.6456(4) 0.67411(19) 0.0929(10) Uani 1 d . . .
H00X H 0.3836 0.6271 0.6915 0.111 Uiso 1 calc . . R


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S001 O003 1.4335(17) . ?
S001 O005 1.4291(18) . ?
S001 C2 1.781(2) . ?
S001 C00H 1.771(2) . ?
N1 C006 1.467(2) . ?
N1 C1 1.281(3) . ?
O004 C00D 1.372(3) . ?
O004 C00S 1.422(3) . ?
C006 H006 0.9800 . ?
C006 C2 1.526(3) . ?
C006 C00A 1.515(3) . ?
C1 C009 1.499(3) . ?
C1 C00B 1.494(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C009 C00L 1.382(3) . ?
C009 C00P 1.398(3) . ?
C00A C00C 1.384(3) . ?
C00A C00F 1.390(3) . ?
C00B C00E 1.389(3) . ?
C00B C00I 1.390(3) . ?
C00C H00C 0.9300 . ?
C00C C00G 1.382(3) . ?
C00D C00G 1.376(3) . ?
C00D C00N 1.384(3) . ?
C00E H00E 0.9300 . ?
C00E C00J 1.380(3) . ?
C00F H00F 0.9300 . ?
C00F C00N 1.375(3) . ?
C00G H00G 0.9300 . ?
C00H C00K 1.382(3) . ?
C00H C00Q 1.373(3) . ?
C00I H00I 0.9300 . ?
C00I C00M 1.390(4) . ?
C00J H00J 0.9300 . ?
C00J C00O 1.376(3) . ?
C00K H00K 0.9300 . ?
C00K C00R 1.372(4) . ?
C00L H00L 0.9300 . ?
C00L C00V 1.383(3) . ?
C00M H00M 0.9300 . ?
C00M C00O 1.372(4) . ?
C00N H00N 0.9300 . ?
C00O H00O 0.9300 . ?
C00P H00P 0.9300 . ?
C00P C00W 1.382(4) . ?
C00Q H00Q 0.9300 . ?
C00Q C00U 1.380(4) . ?
C00R H00R 0.9300 . ?
C00R C00T 1.379(5) . ?
C00S H00A 0.9600 . ?
C00S H00B 0.9600 . ?
C00S H00D 0.9600 . ?
C00T H00T 0.9300 . ?
C00T C00U 1.373(5) . ?
C00U H00U 0.9300 . ?
C00V H00V 0.9300 . ?
C00V C00X 1.377(5) . ?
C00W H00W 0.9300 . ?
C00W C00X 1.373(5) . ?
C00X H00X 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
O003 S001 C2 106.24(10) . . ?
O003 S001 C00H 107.12(11) . . ?
O005 S001 O003 118.23(12) . . ?
O005 S001 C2 108.50(11) . . ?
O005 S001 C00H 108.56(11) . . ?
C00H S001 C2 107.76(10) . . ?
C1 N1 C006 120.14(17) . . ?
C00D O004 C00S 117.3(2) . . ?
N1 C006 H006 109.6 . . ?
N1 C006 C2 108.71(15) . . ?
N1 C006 C00A 110.24(15) . . ?
C2 C006 H006 109.6 . . ?
C00A C006 H006 109.6 . . ?
C00A C006 C2 109.19(15) . . ?
N1 C1 C009 116.79(18) . . ?
N1 C1 C00B 126.17(17) . . ?
C00B C1 C009 117.03(17) . . ?
S001 C2 H2A 108.4 . . ?
S001 C2 H2B 108.4 . . ?
C006 C2 S001 115.66(14) . . ?
C006 C2 H2A 108.4 . . ?
C006 C2 H2B 108.4 . . ?
H2A C2 H2B 107.4 . . ?
C00L C009 C1 120.2(2) . . ?
C00L C009 C00P 118.8(2) . . ?
C00P C009 C1 121.0(2) . . ?
C00C C00A C006 120.18(18) . . ?
C00C C00A C00F 117.63(19) . . ?
C00F C00A C006 122.19(17) . . ?
C00E C00B C1 121.36(18) . . ?
C00E C00B C00I 118.5(2) . . ?
C00I C00B C1 120.17(19) . . ?
C00A C00C H00C 119.2 . . ?
C00G C00C C00A 121.5(2) . . ?
C00G C00C H00C 119.2 . . ?
O004 C00D C00G 124.7(2) . . ?
O004 C00D C00N 115.8(2) . . ?
C00G C00D C00N 119.6(2) . . ?
C00B C00E H00E 119.7 . . ?
C00J C00E C00B 120.7(2) . . ?
C00J C00E H00E 119.7 . . ?
C00A C00F H00F 119.3 . . ?
C00N C00F C00A 121.3(2) . . ?
C00N C00F H00F 119.3 . . ?
C00C C00G H00G 120.1 . . ?
C00D C00G C00C 119.9(2) . . ?
C00D C00G H00G 120.1 . . ?
C00K C00H S001 118.88(17) . . ?
C00Q C00H S001 119.69(19) . . ?
C00Q C00H C00K 121.3(2) . . ?
C00B C00I H00I 119.8 . . ?
C00B C00I C00M 120.4(2) . . ?
C00M C00I H00I 119.8 . . ?
C00E C00J H00J 119.8 . . ?
C00O C00J C00E 120.5(2) . . ?
C00O C00J H00J 119.8 . . ?
C00H C00K H00K 120.3 . . ?
C00R C00K C00H 119.4(2) . . ?
C00R C00K H00K 120.3 . . ?
C009 C00L H00L 119.7 . . ?
C009 C00L C00V 120.6(3) . . ?
C00V C00L H00L 119.7 . . ?
C00I C00M H00M 119.8 . . ?
C00O C00M C00I 120.4(2) . . ?
C00O C00M H00M 119.8 . . ?
C00D C00N H00N 120.0 . . ?
C00F C00N C00D 120.1(2) . . ?
C00F C00N H00N 120.0 . . ?
C00J C00O H00O 120.2 . . ?
C00M C00O C00J 119.7(2) . . ?
C00M C00O H00O 120.2 . . ?
C009 C00P H00P 119.9 . . ?
C00W C00P C009 120.2(3) . . ?
C00W C00P H00P 119.9 . . ?
C00H C00Q H00Q 120.6 . . ?
C00H C00Q C00U 118.8(3) . . ?
C00U C00Q H00Q 120.6 . . ?
C00K C00R H00R 120.2 . . ?
C00K C00R C00T 119.6(3) . . ?
C00T C00R H00R 120.2 . . ?
O004 C00S H00A 109.5 . . ?
O004 C00S H00B 109.5 . . ?
O004 C00S H00D 109.5 . . ?
H00A C00S H00B 109.5 . . ?
H00A C00S H00D 109.5 . . ?
H00B C00S H00D 109.5 . . ?
C00R C00T H00T 119.7 . . ?
C00U C00T C00R 120.6(3) . . ?
C00U C00T H00T 119.7 . . ?
C00Q C00U H00U 119.9 . . ?
C00T C00U C00Q 120.2(3) . . ?
C00T C00U H00U 119.9 . . ?
C00L C00V H00V 120.0 . . ?
C00X C00V C00L 120.0(3) . . ?
C00X C00V H00V 120.0 . . ?
C00P C00W H00W 119.9 . . ?
C00X C00W C00P 120.2(3) . . ?
C00X C00W H00W 119.9 . . ?
C00V C00X H00X 119.9 . . ?
C00W C00X C00V 120.2(3) . . ?
C00W C00X H00X 119.9 . . ?

_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_2
_audit_block_doi                 10.5517/ccdc.csd.cc2dnf1k
_database_code_depnum_ccdc_archive 'CCDC 2224158'
loop_
_audit_author_name
_audit_author_address
'XiangXin Zhang'
;Dalian Institute of Chemical Physics, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2022-12-03 deposited with the CCDC.	2023-09-25 downloaded from the CCDC.
;
_audit_creation_date             2022-12-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C29 H27 N O3 S'
_chemical_formula_sum            'C29 H27 N O3 S'
_chemical_formula_weight         469.58
_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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   12.7617(6)
_cell_length_b                   21.2431(10)
_cell_length_c                   9.2655(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.383(4)
_cell_angle_gamma                90.00
_cell_volume                     2470.7(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5971
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      67.2180
_cell_measurement_theta_min      4.1000
_exptl_absorpt_coefficient_mu    1.405
_exptl_absorpt_correction_T_max  0.8495
_exptl_absorpt_correction_T_min  0.7961
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            17849
_diffrn_reflns_theta_full        67.19
_diffrn_reflns_theta_max         67.19
_diffrn_reflns_theta_min         3.52
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3585
_reflns_number_total             4407
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.284
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         4407
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0454
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0652P)²+0.6371P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1190
_refine_ls_wR_factor_ref         0.1303
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_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:
 C10(H10), C13(H13)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C12(H12), C16(H16), C17(H17), C18(H18), C20(H20),
 C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28),
  C30(H30), C31(H31), C32(H32)
2.c Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C33(H33A,H33B,H33C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
S1 S 0.57215(4) 0.14599(2) 1.06796(6) 0.05538(18) Uani 1 d . . .
N1 N 0.78636(13) 0.10394(7) 0.94841(17) 0.0467(4) Uani 1 d . . .
C2 C 0.81212(15) -0.00837(9) 1.01641(19) 0.0437(4) Uani 1 d . . .
O2 O 0.50487(14) 0.19749(9) 1.0933(2) 0.0790(5) Uani 1 d . . .
C4 C 0.79440(14) 0.04632(9) 0.91273(19) 0.0427(4) Uani 1 d . . .
C5 C 0.78441(14) 0.03274(9) 0.75287(19) 0.0437(4) Uani 1 d . . .
O1 O 0.57040(14) 0.08990(8) 1.15402(17) 0.0707(5) Uani 1 d . . .
C7 C 0.81841(17) -0.02361(10) 0.7021(2) 0.0532(5) Uani 1 d . . .
H7 H 0.8469 -0.0546 0.7686 0.064 Uiso 1 calc . . R
C8 C 0.74098(17) 0.07792(10) 0.6508(2) 0.0525(5) Uani 1 d . . .
H8 H 0.7184 0.1163 0.6828 0.063 Uiso 1 calc . . R
C9 C 0.97699(17) 0.16132(10) 1.0813(2) 0.0551(5) Uani 1 d . . .
H9 H 0.9611 0.1544 0.9806 0.066 Uiso 1 calc . . R
C10 C 0.79069(16) 0.12281(9) 1.1002(2) 0.0473(4) Uani 1 d . . .
H10 H 0.7741 0.0866 1.1578 0.057 Uiso 1 calc . . R
O3 O 1.19760(14) 0.21692(9) 1.3631(2) 0.0827(5) Uani 1 d . . .
C12 C 0.52341(17) 0.06217(10) 0.8450(3) 0.0561(5) Uani 1 d . . .
H12 H 0.5413 0.0313 0.9163 0.067 Uiso 1 calc . . R
C13 C 0.70699(17) 0.17524(9) 1.1035(2) 0.0528(5) Uani 1 d . . .
H13 H 0.7190 0.1904 1.2050 0.063 Uiso 1 calc . . R
C14 C 0.53497(15) 0.12513(9) 0.8820(2) 0.0506(5) Uani 1 d . . .
C15 C 0.90080(16) 0.14834(9) 1.1654(2) 0.0487(4) Uani 1 d . . .
C16 C 0.90476(16) -0.01312(10) 1.1207(2) 0.0503(5) Uani 1 d . . .
H16 H 0.9553 0.0188 1.1293 0.060 Uiso 1 calc . . R
C17 C 0.50959(17) 0.17136(11) 0.7764(3) 0.0617(6) Uani 1 d . . .
H17 H 0.5173 0.2137 0.8015 0.074 Uiso 1 calc . . R
C18 C 0.73753(16) -0.05658(10) 1.0062(2) 0.0532(5) Uani 1 d . . .
H18 H 0.6755 -0.0544 0.9361 0.064 Uiso 1 calc . . R
C19 C 1.10120(18) 0.19492(10) 1.2909(3) 0.0596(5) Uani 1 d . . .
C20 C 0.8104(2) -0.03421(12) 0.5534(2) 0.0655(6) Uani 1 d . . .
H20 H 0.8350 -0.0719 0.5207 0.079 Uiso 1 calc . . R
C21 C 0.75492(19) -0.10768(11) 1.0996(3) 0.0630(6) Uani 1 d . . .
H21 H 0.7039 -0.1393 1.0936 0.076 Uiso 1 calc . . R
C22 C 1.0257(2) 0.18292(12) 1.3769(3) 0.0674(6) Uani 1 d . . .
H22 H 1.0415 0.1908 1.4772 0.081 Uiso 1 calc . . R
C23 C 0.7663(2) 0.01040(12) 0.4535(2) 0.0646(6) Uani 1 d . . .
H23 H 0.7601 0.0029 0.3534 0.077 Uiso 1 calc . . R
C24 C 0.92222(19) -0.06515(11) 1.2119(2) 0.0590(5) Uani 1 d . . .
H24 H 0.9849 -0.0683 1.2805 0.071 Uiso 1 calc . . R
C25 C 1.07660(18) 0.18438(10) 1.1428(3) 0.0594(5) Uani 1 d . . .
H25 H 1.1266 0.1927 1.0836 0.071 Uiso 1 calc . . R
C26 C 0.73122(19) 0.06634(11) 0.5029(2) 0.0608(5) Uani 1 d . . .
H26 H 0.7007 0.0966 0.4356 0.073 Uiso 1 calc . . R
C27 C 0.4727(2) 0.15352(14) 0.6330(3) 0.0758(7) Uani 1 d . . .
H27 H 0.4566 0.1841 0.5606 0.091 Uiso 1 calc . . R
C28 C 0.92724(19) 0.15940(11) 1.3155(2) 0.0619(6) Uani 1 d . . .
H28 H 0.8777 0.1508 1.3752 0.074 Uiso 1 calc . . R
C29 C 0.7210(2) 0.23269(10) 1.0103(3) 0.0698(6) Uani 1 d . . .
H29A H 0.7877 0.2527 1.0484 0.105 Uiso 1 calc . . GR
H29B H 0.6638 0.2618 1.0129 0.105 Uiso 1 calc . . GR
H29C H 0.7204 0.2198 0.9109 0.105 Uiso 1 calc . . GR
C30 C 0.8475(2) -0.11205(11) 1.2014(3) 0.0637(6) Uani 1 d . . .
H30 H 0.8594 -0.1468 1.2632 0.076 Uiso 1 calc . . R
C31 C 0.4851(2) 0.04565(12) 0.7017(3) 0.0699(6) Uani 1 d . . .
H31 H 0.4765 0.0034 0.6761 0.084 Uiso 1 calc . . R
C32 C 0.4597(2) 0.09117(15) 0.5965(3) 0.0795(8) Uani 1 d . . .
H32 H 0.4334 0.0797 0.4999 0.095 Uiso 1 calc . . R
C33 C 1.2818(2) 0.22151(17) 1.2828(4) 0.0969(10) Uani 1 d . . .
H33A H 1.2955 0.1808 1.2453 0.145 Uiso 1 calc . . GR
H33B H 1.3448 0.2365 1.3461 0.145 Uiso 1 calc . . GR
H33C H 1.2622 0.2503 1.2027 0.145 Uiso 1 calc . . GR


_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 1.4360(17) . ?
S1 O1 1.4360(17) . ?
S1 C13 1.803(2) . ?
S1 C14 1.759(2) . ?
N1 C4 1.277(2) . ?
N1 C10 1.454(2) . ?
C2 C4 1.498(3) . ?
C2 C16 1.389(3) . ?
C2 C18 1.390(3) . ?
C4 C5 1.492(3) . ?
C5 C7 1.384(3) . ?
C5 C8 1.391(3) . ?
C7 C20 1.381(3) . ?
C8 C26 1.376(3) . ?
C9 C15 1.379(3) . ?
C9 C25 1.385(3) . ?
C10 C13 1.547(3) . ?
C10 C15 1.526(3) . ?
O3 C19 1.372(3) . ?
O3 C33 1.416(4) . ?
C12 C14 1.382(3) . ?
C12 C31 1.375(3) . ?
C13 C29 1.524(3) . ?
C14 C17 1.383(3) . ?
C15 C28 1.390(3) . ?
C16 C24 1.385(3) . ?
C17 C27 1.380(4) . ?
C18 C21 1.381(3) . ?
C19 C22 1.381(3) . ?
C19 C25 1.370(3) . ?
C20 C23 1.372(3) . ?
C21 C30 1.376(3) . ?
C22 C28 1.376(3) . ?
C23 C26 1.377(3) . ?
C24 C30 1.370(3) . ?
C27 C32 1.370(4) . ?
C31 C32 1.370(4) . ?

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 O1 118.15(11) . . ?
O2 S1 C13 106.66(10) . . ?
O2 S1 C14 106.75(11) . . ?
O1 S1 C13 107.12(10) . . ?
O1 S1 C14 107.84(10) . . ?
C14 S1 C13 110.22(9) . . ?
C4 N1 C10 121.60(16) . . ?
C16 C2 C4 120.89(17) . . ?
C16 C2 C18 118.72(18) . . ?
C18 C2 C4 120.35(17) . . ?
N1 C4 C2 125.96(16) . . ?
N1 C4 C5 116.49(16) . . ?
C5 C4 C2 117.56(16) . . ?
C7 C5 C4 121.94(17) . . ?
C7 C5 C8 118.46(17) . . ?
C8 C5 C4 119.60(17) . . ?
C20 C7 C5 120.6(2) . . ?
C26 C8 C5 120.5(2) . . ?
C15 C9 C25 121.75(19) . . ?
N1 C10 C13 108.15(16) . . ?
N1 C10 C15 110.68(16) . . ?
C15 C10 C13 109.04(16) . . ?
C19 O3 C33 117.7(2) . . ?
C31 C12 C14 119.3(2) . . ?
C10 C13 S1 112.82(14) . . ?
C29 C13 S1 112.24(16) . . ?
C29 C13 C10 114.41(18) . . ?
C12 C14 S1 118.99(16) . . ?
C12 C14 C17 120.7(2) . . ?
C17 C14 S1 120.11(17) . . ?
C9 C15 C10 122.67(17) . . ?
C9 C15 C28 117.56(19) . . ?
C28 C15 C10 119.77(18) . . ?
C24 C16 C2 120.4(2) . . ?
C27 C17 C14 118.8(2) . . ?
C21 C18 C2 120.4(2) . . ?
O3 C19 C22 116.0(2) . . ?
C25 C19 O3 124.6(2) . . ?
C25 C19 C22 119.4(2) . . ?
C23 C20 C7 120.5(2) . . ?
C30 C21 C18 120.3(2) . . ?
C28 C22 C19 120.6(2) . . ?
C20 C23 C26 119.36(19) . . ?
C30 C24 C16 120.2(2) . . ?
C19 C25 C9 119.8(2) . . ?
C8 C26 C23 120.6(2) . . ?
C32 C27 C17 120.6(2) . . ?
C22 C28 C15 120.9(2) . . ?
C24 C30 C21 120.0(2) . . ?
C32 C31 C12 120.3(2) . . ?
C27 C32 C31 120.3(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
