# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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_ljw004
_database_code_depnum_ccdc_archive 'CCDC 2050053'
loop_
_audit_author_name
_audit_author_address
'Yuqiao Zhou'
;College of Chemistry, Sichuan University, Chengdu, China
China
;
_audit_update_record             
;
2020-12-14 deposited with the CCDC.	2021-08-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H25 N3 O3 S'
_chemical_formula_sum            'C31 H25 N3 O3 S'
_chemical_formula_weight         519.60

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.6781(3)
_cell_length_b                   14.9062(5)
_cell_length_c                   17.7734(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2564.06(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9941
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      25.34

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_F_000             1088
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.558
_exptl_crystal_size_mid          0.315
_exptl_crystal_size_min          0.256
_exptl_absorpt_coefficient_mu    0.165
_shelx_estimated_absorpt_T_min   0.913
_shelx_estimated_absorpt_T_max   0.959
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.8792
_exptl_absorpt_correction_T_max  0.9982
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15458
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.396
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4693
_reflns_number_gt                4238
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.759
_reflns_Friedel_fraction_max     0.995
_reflns_Friedel_fraction_full    0.995

_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. 
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0371P)²+0.2313P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 1679 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.02(3)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         4693
_refine_ls_number_parameters     348
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0311
_refine_ls_wR_factor_ref         0.0740
_refine_ls_wR_factor_gt          0.0692
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
S S 0.49078(6) 0.78054(4) 0.25694(4) 0.03730(18) Uani 1 1 d . . . . .
O1 O 0.36814(16) 0.47940(10) 0.34237(9) 0.0291(4) Uani 1 1 d . . . . .
O2 O 0.75095(18) 0.48434(12) 0.51679(10) 0.0377(4) Uani 1 1 d . . . . .
O3 O 0.96313(19) 0.35744(13) 0.16636(11) 0.0443(5) Uani 1 1 d . . . . .
N1 N 0.43206(19) 0.62020(13) 0.30626(12) 0.0255(4) Uani 1 1 d . . . . .
N2 N 0.66030(19) 0.67430(13) 0.33505(12) 0.0310(5) Uani 1 1 d . . . . .
N3 N 0.5714(2) 0.45935(14) 0.43773(11) 0.0276(5) Uani 1 1 d D . . . .
H3N H 0.504(2) 0.4221(16) 0.4234(14) 0.032(7) Uiso 1 1 d D . . . .
C1 C 0.5562(2) 0.55005(16) 0.40960(14) 0.0262(5) Uani 1 1 d . . . . .
C2 C 0.4436(2) 0.54334(15) 0.34954(13) 0.0241(5) Uani 1 1 d . . . . .
C3 C 0.5421(2) 0.68364(16) 0.30623(15) 0.0284(5) Uani 1 1 d . . . . .
C4 C 0.6901(2) 0.58853(16) 0.37292(15) 0.0288(6) Uani 1 1 d . . . . .
H4 H 0.756273 0.601696 0.414680 0.035 Uiso 1 1 calc R U . . .
C11 C 0.5054(3) 0.61572(17) 0.47220(14) 0.0321(6) Uani 1 1 d . . . . .
H11A H 0.563332 0.606867 0.517515 0.038 Uiso 1 1 calc R U . . .
H11B H 0.520043 0.678011 0.454600 0.038 Uiso 1 1 calc R U . . .
C12 C 0.3559(3) 0.60509(18) 0.49426(15) 0.0343(6) Uani 1 1 d . . . . .
C13 C 0.3159(3) 0.5413(2) 0.54702(16) 0.0427(7) Uani 1 1 d . . . . .
H13 H 0.383892 0.504365 0.569947 0.051 Uiso 1 1 calc R U . . .
C14 C 0.1792(3) 0.5310(3) 0.56652(19) 0.0591(10) Uani 1 1 d . . . . .
H14 H 0.154212 0.487788 0.603390 0.071 Uiso 1 1 calc R U . . .
C15 C 0.0788(4) 0.5822(3) 0.5335(2) 0.0686(12) Uani 1 1 d . . . . .
H15 H -0.015452 0.574009 0.546717 0.082 Uiso 1 1 calc R U . . .
C16 C 0.1155(3) 0.6455(3) 0.4810(2) 0.0641(11) Uani 1 1 d . . . . .
H16 H 0.046220 0.681017 0.457643 0.077 Uiso 1 1 calc R U . . .
C17 C 0.2544(3) 0.6579(2) 0.46173(18) 0.0473(8) Uani 1 1 d . . . . .
H17 H 0.279141 0.702660 0.426183 0.057 Uiso 1 1 calc R U . . .
C21 C 0.7631(2) 0.52593(16) 0.31870(13) 0.0274(5) Uani 1 1 d . . . . .
C22 C 0.7113(2) 0.50766(17) 0.24691(15) 0.0328(6) Uani 1 1 d . . . . .
H22 H 0.626468 0.534175 0.231729 0.039 Uiso 1 1 calc R U . . .
C23 C 0.7803(3) 0.45207(18) 0.19760(15) 0.0342(6) Uani 1 1 d . . . . .
H23 H 0.742788 0.440646 0.149143 0.041 Uiso 1 1 calc R U . . .
C24 C 0.9048(2) 0.41264(17) 0.21867(15) 0.0325(6) Uani 1 1 d . . . . .
C25 C 0.9590(2) 0.43101(17) 0.28909(15) 0.0315(6) Uani 1 1 d . . . . .
H25 H 1.044590 0.405249 0.303848 0.038 Uiso 1 1 calc R U . . .
C26 C 0.8888(2) 0.48666(16) 0.33779(15) 0.0306(6) Uani 1 1 d . . . . .
H26 H 0.927389 0.498592 0.385907 0.037 Uiso 1 1 calc R U . . .
C27 C 1.0902(3) 0.3131(2) 0.18540(18) 0.0481(8) Uani 1 1 d . . . . .
H27A H 1.121611 0.277250 0.142472 0.072 Uiso 1 1 calc R U . . .
H27B H 1.075108 0.273800 0.228831 0.072 Uiso 1 1 calc R U . . .
H27C H 1.160465 0.358023 0.197886 0.072 Uiso 1 1 calc R U . . .
C31 C 0.6636(2) 0.43334(17) 0.49102(13) 0.0277(5) Uani 1 1 d . . . . .
C32 C 0.6549(2) 0.33711(17) 0.51546(13) 0.0272(5) Uani 1 1 d . . . . .
C33 C 0.7322(2) 0.31084(19) 0.57791(15) 0.0349(6) Uani 1 1 d . . . . .
H33 H 0.783369 0.354200 0.605430 0.042 Uiso 1 1 calc R U . . .
C34 C 0.7345(3) 0.2216(2) 0.59997(15) 0.0380(6) Uani 1 1 d . . . . .
H34 H 0.786837 0.204201 0.642775 0.046 Uiso 1 1 calc R U . . .
C35 C 0.6617(3) 0.15826(19) 0.56039(15) 0.0361(6) Uani 1 1 d . . . . .
H35 H 0.667036 0.096880 0.574468 0.043 Uiso 1 1 calc R U . . .
C36 C 0.5808(3) 0.18371(18) 0.50015(15) 0.0354(6) Uani 1 1 d . . . . .
H36 H 0.527479 0.140215 0.474022 0.043 Uiso 1 1 calc R U . . .
C37 C 0.5774(2) 0.27248(17) 0.47782(14) 0.0316(6) Uani 1 1 d . . . . .
H37 H 0.521562 0.289602 0.436287 0.038 Uiso 1 1 calc R U . . .
C41 C 0.3206(2) 0.64289(16) 0.25828(14) 0.0265(5) Uani 1 1 d . . . . .
C42 C 0.2041(2) 0.59291(17) 0.24320(16) 0.0344(6) Uani 1 1 d . . . . .
H42 H 0.191106 0.535581 0.265461 0.041 Uiso 1 1 calc R U . . .
C43 C 0.1059(3) 0.62870(18) 0.19445(17) 0.0406(7) Uani 1 1 d . . . . .
H43 H 0.024232 0.595726 0.183796 0.049 Uiso 1 1 calc R U . . .
C44 C 0.1259(3) 0.71187(18) 0.16124(16) 0.0391(6) Uani 1 1 d . . . . .
H44 H 0.058956 0.734373 0.126984 0.047 Uiso 1 1 calc R U . . .
C45 C 0.2415(3) 0.76231(17) 0.17729(14) 0.0348(6) Uani 1 1 d . . . . .
H45 H 0.254569 0.819588 0.154947 0.042 Uiso 1 1 calc R U . . .
C46 C 0.3383(2) 0.72761(16) 0.22671(13) 0.0290(5) Uani 1 1 d . . . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S C46 1.758(3) . ?
S C3 1.761(3) . ?
O1 C2 1.207(3) . ?
O2 C31 1.226(3) . ?
O3 C24 1.364(3) . ?
O3 C27 1.436(3) . ?
N1 C2 1.384(3) . ?
N1 C41 1.416(3) . ?
N1 C3 1.424(3) . ?
N2 C3 1.261(3) . ?
N2 C4 1.473(3) . ?
N3 C31 1.357(3) . ?
N3 C1 1.449(3) . ?
C1 C2 1.529(3) . ?
C1 C4 1.559(3) . ?
C1 C11 1.561(3) . ?
C4 C21 1.516(3) . ?
C11 C12 1.508(4) . ?
C12 C17 1.385(4) . ?
C12 C13 1.390(4) . ?
C13 C14 1.377(4) . ?
C14 C15 1.367(5) . ?
C15 C16 1.374(6) . ?
C16 C17 1.399(5) . ?
C21 C26 1.392(3) . ?
C21 C22 1.398(4) . ?
C22 C23 1.379(4) . ?
C23 C24 1.392(3) . ?
C24 C25 1.384(4) . ?
C25 C26 1.378(4) . ?
C31 C32 1.501(3) . ?
C32 C37 1.392(3) . ?
C32 C33 1.394(3) . ?
C33 C34 1.387(4) . ?
C34 C35 1.372(4) . ?
C35 C36 1.380(4) . ?
C36 C37 1.382(4) . ?
C41 C42 1.378(3) . ?
C41 C46 1.392(3) . ?
C42 C43 1.392(4) . ?
C43 C44 1.387(4) . ?
C44 C45 1.378(4) . ?
C45 C46 1.384(3) . ?

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
C46 S C3 91.19(11) . . ?
C24 O3 C27 118.1(2) . . ?
C2 N1 C41 126.40(19) . . ?
C2 N1 C3 119.32(19) . . ?
C41 N1 C3 114.25(19) . . ?
C3 N2 C4 117.3(2) . . ?
C31 N3 C1 125.0(2) . . ?
N3 C1 C2 104.60(18) . . ?
N3 C1 C4 113.78(19) . . ?
C2 C1 C4 108.94(19) . . ?
N3 C1 C11 111.78(19) . . ?
C2 C1 C11 108.28(19) . . ?
C4 C1 C11 109.21(19) . . ?
O1 C2 N1 123.1(2) . . ?
O1 C2 C1 123.8(2) . . ?
N1 C2 C1 113.01(18) . . ?
N2 C3 N1 127.2(2) . . ?
N2 C3 S 123.26(18) . . ?
N1 C3 S 109.52(17) . . ?
N2 C4 C21 109.6(2) . . ?
N2 C4 C1 110.35(18) . . ?
C21 C4 C1 115.25(19) . . ?
C12 C11 C1 114.9(2) . . ?
C17 C12 C13 118.2(3) . . ?
C17 C12 C11 120.8(3) . . ?
C13 C12 C11 121.0(2) . . ?
C14 C13 C12 120.9(3) . . ?
C15 C14 C13 120.8(3) . . ?
C14 C15 C16 119.4(3) . . ?
C15 C16 C17 120.3(3) . . ?
C12 C17 C16 120.3(3) . . ?
C26 C21 C22 117.0(2) . . ?
C26 C21 C4 120.7(2) . . ?
C22 C21 C4 122.2(2) . . ?
C23 C22 C21 121.6(2) . . ?
C22 C23 C24 120.1(2) . . ?
O3 C24 C25 125.4(2) . . ?
O3 C24 C23 115.4(2) . . ?
C25 C24 C23 119.2(2) . . ?
C26 C25 C24 120.0(2) . . ?
C25 C26 C21 122.1(2) . . ?
O2 C31 N3 122.5(2) . . ?
O2 C31 C32 121.5(2) . . ?
N3 C31 C32 116.0(2) . . ?
C37 C32 C33 118.5(2) . . ?
C37 C32 C31 123.5(2) . . ?
C33 C32 C31 118.0(2) . . ?
C34 C33 C32 120.2(3) . . ?
C35 C34 C33 120.4(2) . . ?
C34 C35 C36 120.0(3) . . ?
C35 C36 C37 120.0(3) . . ?
C36 C37 C32 120.8(2) . . ?
C42 C41 C46 120.8(2) . . ?
C42 C41 N1 127.7(2) . . ?
C46 C41 N1 111.5(2) . . ?
C41 C42 C43 118.2(2) . . ?
C44 C43 C42 120.8(3) . . ?
C45 C44 C43 120.8(2) . . ?
C44 C45 C46 118.5(2) . . ?
C45 C46 C41 120.8(2) . . ?
C45 C46 S 126.5(2) . . ?
C41 C46 S 112.76(18) . . ?

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
C31 N3 C1 C2 178.3(2) . . . . ?
C31 N3 C1 C4 59.5(3) . . . . ?
C31 N3 C1 C11 -64.8(3) . . . . ?
C41 N1 C2 O1 11.9(4) . . . . ?
C3 N1 C2 O1 -166.0(2) . . . . ?
C41 N1 C2 C1 -165.1(2) . . . . ?
C3 N1 C2 C1 16.9(3) . . . . ?
N3 C1 C2 O1 14.3(3) . . . . ?
C4 C1 C2 O1 136.3(2) . . . . ?
C11 C1 C2 O1 -105.1(3) . . . . ?
N3 C1 C2 N1 -168.71(19) . . . . ?
C4 C1 C2 N1 -46.7(3) . . . . ?
C11 C1 C2 N1 71.9(2) . . . . ?
C4 N2 C3 N1 0.3(4) . . . . ?
C4 N2 C3 S -178.38(18) . . . . ?
C2 N1 C3 N2 8.9(4) . . . . ?
C41 N1 C3 N2 -169.3(2) . . . . ?
C2 N1 C3 S -172.28(17) . . . . ?
C41 N1 C3 S 9.5(3) . . . . ?
C46 S C3 N2 170.7(2) . . . . ?
C46 S C3 N1 -8.22(18) . . . . ?
C3 N2 C4 C21 95.4(2) . . . . ?
C3 N2 C4 C1 -32.5(3) . . . . ?
N3 C1 C4 N2 170.8(2) . . . . ?
C2 C1 C4 N2 54.6(3) . . . . ?
C11 C1 C4 N2 -63.5(3) . . . . ?
N3 C1 C4 C21 46.1(3) . . . . ?
C2 C1 C4 C21 -70.2(2) . . . . ?
C11 C1 C4 C21 171.7(2) . . . . ?
N3 C1 C11 C12 -73.0(3) . . . . ?
C2 C1 C11 C12 41.8(3) . . . . ?
C4 C1 C11 C12 160.2(2) . . . . ?
C1 C11 C12 C17 -94.8(3) . . . . ?
C1 C11 C12 C13 84.3(3) . . . . ?
C17 C12 C13 C14 -0.1(4) . . . . ?
C11 C12 C13 C14 -179.3(3) . . . . ?
C12 C13 C14 C15 1.2(5) . . . . ?
C13 C14 C15 C16 -0.9(5) . . . . ?
C14 C15 C16 C17 -0.3(5) . . . . ?
C13 C12 C17 C16 -1.1(4) . . . . ?
C11 C12 C17 C16 178.0(3) . . . . ?
C15 C16 C17 C12 1.4(5) . . . . ?
N2 C4 C21 C26 126.0(2) . . . . ?
C1 C4 C21 C26 -108.8(2) . . . . ?
N2 C4 C21 C22 -51.5(3) . . . . ?
C1 C4 C21 C22 73.7(3) . . . . ?
C26 C21 C22 C23 1.0(4) . . . . ?
C4 C21 C22 C23 178.6(2) . . . . ?
C21 C22 C23 C24 -0.1(4) . . . . ?
C27 O3 C24 C25 1.0(4) . . . . ?
C27 O3 C24 C23 -178.6(2) . . . . ?
C22 C23 C24 O3 178.7(2) . . . . ?
C22 C23 C24 C25 -0.9(4) . . . . ?
O3 C24 C25 C26 -178.6(2) . . . . ?
C23 C24 C25 C26 1.0(4) . . . . ?
C24 C25 C26 C21 0.0(4) . . . . ?
C22 C21 C26 C25 -1.0(3) . . . . ?
C4 C21 C26 C25 -178.6(2) . . . . ?
C1 N3 C31 O2 -5.5(4) . . . . ?
C1 N3 C31 C32 176.0(2) . . . . ?
O2 C31 C32 C37 -166.7(2) . . . . ?
N3 C31 C32 C37 11.8(3) . . . . ?
O2 C31 C32 C33 11.3(3) . . . . ?
N3 C31 C32 C33 -170.2(2) . . . . ?
C37 C32 C33 C34 2.1(4) . . . . ?
C31 C32 C33 C34 -176.0(2) . . . . ?
C32 C33 C34 C35 0.4(4) . . . . ?
C33 C34 C35 C36 -2.8(4) . . . . ?
C34 C35 C36 C37 2.6(4) . . . . ?
C35 C36 C37 C32 0.0(4) . . . . ?
C33 C32 C37 C36 -2.3(4) . . . . ?
C31 C32 C37 C36 175.7(2) . . . . ?
C2 N1 C41 C42 -2.0(4) . . . . ?
C3 N1 C41 C42 176.1(2) . . . . ?
C2 N1 C41 C46 176.3(2) . . . . ?
C3 N1 C41 C46 -5.7(3) . . . . ?
C46 C41 C42 C43 1.2(4) . . . . ?
N1 C41 C42 C43 179.3(2) . . . . ?
C41 C42 C43 C44 0.8(4) . . . . ?
C42 C43 C44 C45 -1.8(4) . . . . ?
C43 C44 C45 C46 0.7(4) . . . . ?
C44 C45 C46 C41 1.3(4) . . . . ?
C44 C45 C46 S -178.50(19) . . . . ?
C42 C41 C46 C45 -2.3(4) . . . . ?
N1 C41 C46 C45 179.3(2) . . . . ?
C42 C41 C46 S 177.5(2) . . . . ?
N1 C41 C46 S -0.9(3) . . . . ?
C3 S C46 C45 -174.8(2) . . . . ?
C3 S C46 C41 5.36(19) . . . . ?

_refine_diff_density_max         0.123
_refine_diff_density_min         -0.193
_refine_diff_density_rms         0.036


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: EA, PE'
####################################################################### 
# 
# 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_ljw006
_database_code_depnum_ccdc_archive 'CCDC 2081453'
loop_
_audit_author_name
_audit_author_address
'Yuqiao Zhou'
;College of Chemistry, Sichuan University, Chengdu, China
China
;
_audit_update_record             
;
2021-05-03 deposited with the CCDC.	2021-08-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H25 N3 O S'
_chemical_formula_sum            'C30 H25 N3 O S'
_chemical_formula_weight         475.59

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 21/c'
_space_group_name_Hall           '-P 2ybc'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.3607(3)
_cell_length_b                   21.8106(5)
_cell_length_c                   10.8466(3)
_cell_angle_alpha                90
_cell_angle_beta                 113.9120(10)
_cell_angle_gamma                90
_cell_volume                     2673.20(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    172(2)
_cell_measurement_reflns_used    9988
_cell_measurement_theta_min      3.91
_cell_measurement_theta_max      68.30

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_F_000             1000
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.181
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.068
_exptl_absorpt_coefficient_mu    1.273
_shelx_estimated_absorpt_T_min   0.802
_shelx_estimated_absorpt_T_max   0.918
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.7961
_exptl_absorpt_correction_T_max  0.9525
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      172(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31617
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.912
_diffrn_reflns_theta_max         68.308
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_point_group_measured_fraction_full 0.975
_reflns_number_total             4781
_reflns_number_gt                4111
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0525P)²+3.9603P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00112(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4781
_refine_ls_number_parameters     321
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0557
_refine_ls_wR_factor_ref         0.1334
_refine_ls_wR_factor_gt          0.1241
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
S S 0.45896(6) 0.14039(3) 0.07866(6) 0.02800(16) Uani 1 1 d . . . . .
O O 0.81940(16) 0.38488(8) 0.36423(17) 0.0287(4) Uani 1 1 d . . . . .
N1 N 0.65621(17) 0.20624(9) 0.20146(18) 0.0201(4) Uani 1 1 d . . . . .
N2 N 0.50266(17) 0.21288(9) 0.28165(18) 0.0207(4) Uani 1 1 d . . . . .
N3 N 0.71690(16) 0.33269(8) 0.46353(18) 0.0185(4) Uani 1 1 d D . . . .
H3N H 0.707(3) 0.3292(13) 0.540(2) 0.027(7) Uiso 1 1 d D . . . .
C1 C 0.7975(2) 0.37474(10) 0.4634(2) 0.0203(4) Uani 1 1 d . . . . .
C2 C 0.64699(19) 0.29528(10) 0.3454(2) 0.0171(4) Uani 1 1 d . . . . .
C3 C 0.72747(19) 0.25103(10) 0.3052(2) 0.0184(4) Uani 1 1 d . . . . .
H3 H 0.771933 0.276672 0.264923 0.022 Uiso 1 1 calc R U . . .
C4 C 0.5552(2) 0.19157(10) 0.1999(2) 0.0209(4) Uani 1 1 d . . . . .
C5 C 0.56426(19) 0.25699(10) 0.3879(2) 0.0181(4) Uani 1 1 d . . . . .
H5A H 0.610478 0.235203 0.473271 0.022 Uiso 1 1 calc R U . . .
H5B H 0.506287 0.283990 0.402835 0.022 Uiso 1 1 calc R U . . .
C11 C 0.86187(19) 0.41007(10) 0.5912(2) 0.0205(4) Uani 1 1 d . . . . .
C12 C 0.8867(2) 0.38677(13) 0.7183(3) 0.0308(5) Uani 1 1 d . . . . .
H12 H 0.856968 0.347723 0.727897 0.037 Uiso 1 1 calc R U . . .
C13 C 0.9553(3) 0.42048(15) 0.8322(3) 0.0398(7) Uani 1 1 d . . . . .
H13 H 0.972565 0.404356 0.919479 0.048 Uiso 1 1 calc R U . . .
C14 C 0.9984(2) 0.47745(14) 0.8184(3) 0.0377(6) Uani 1 1 d . . . . .
H14 H 1.045353 0.500335 0.896287 0.045 Uiso 1 1 calc R U . . .
C15 C 0.9734(2) 0.50112(12) 0.6918(3) 0.0338(6) Uani 1 1 d . . . . .
H15 H 1.002674 0.540317 0.682383 0.041 Uiso 1 1 calc R U . . .
C16 C 0.9054(2) 0.46757(11) 0.5785(3) 0.0255(5) Uani 1 1 d . . . . .
H16 H 0.888344 0.483859 0.491356 0.031 Uiso 1 1 calc R U . . .
C21 C 0.5743(2) 0.33601(10) 0.2226(2) 0.0208(4) Uani 1 1 d . . . . .
H21A H 0.629962 0.361603 0.200115 0.025 Uiso 1 1 calc R U . . .
H21B H 0.532216 0.309014 0.144310 0.025 Uiso 1 1 calc R U . . .
C22 C 0.4848(2) 0.37762(11) 0.2418(2) 0.0226(5) Uani 1 1 d . . . . .
C23 C 0.5181(2) 0.43378(11) 0.3082(3) 0.0297(5) Uani 1 1 d . . . . .
H23 H 0.598869 0.445808 0.343787 0.036 Uiso 1 1 calc R U . . .
C24 C 0.4346(3) 0.47241(13) 0.3231(3) 0.0400(7) Uani 1 1 d . . . . .
H24 H 0.458741 0.510495 0.368501 0.048 Uiso 1 1 calc R U . . .
C25 C 0.3171(3) 0.45574(15) 0.2724(3) 0.0476(8) Uani 1 1 d . . . . .
H25 H 0.260347 0.482166 0.283077 0.057 Uiso 1 1 calc R U . . .
C26 C 0.2819(3) 0.40022(16) 0.2058(4) 0.0471(7) Uani 1 1 d . . . . .
H26 H 0.200874 0.388575 0.170146 0.057 Uiso 1 1 calc R U . . .
C27 C 0.3659(2) 0.36151(13) 0.1915(3) 0.0322(6) Uani 1 1 d . . . . .
H27 H 0.341385 0.323386 0.146388 0.039 Uiso 1 1 calc R U . . .
C31 C 0.8180(2) 0.21880(11) 0.4276(2) 0.0223(5) Uani 1 1 d . . . . .
C32 C 0.9325(2) 0.24187(13) 0.4883(3) 0.0379(6) Uani 1 1 d . . . . .
H32 H 0.955163 0.275725 0.448984 0.045 Uiso 1 1 calc R U . . .
C33 C 1.0140(3) 0.21555(16) 0.6064(4) 0.0549(9) Uani 1 1 d . . . . .
H33 H 1.092255 0.231303 0.646749 0.066 Uiso 1 1 calc R U . . .
C34 C 0.9820(3) 0.16692(16) 0.6652(3) 0.0516(9) Uani 1 1 d . . . . .
H34 H 1.037136 0.150164 0.747497 0.062 Uiso 1 1 calc R U . . .
C35 C 0.8698(3) 0.14253(15) 0.6045(3) 0.0409(7) Uani 1 1 d . . . . .
H35 H 0.847832 0.108559 0.644179 0.049 Uiso 1 1 calc R U . . .
C36 C 0.7888(2) 0.16781(12) 0.4850(3) 0.0295(5) Uani 1 1 d . . . . .
H36 H 0.712496 0.149997 0.441835 0.035 Uiso 1 1 calc R U . . .
C41 C 0.3919(2) 0.18810(10) 0.2566(2) 0.0227(5) Uani 1 1 d . . . . .
C42 C 0.3533(2) 0.14772(11) 0.1472(2) 0.0274(5) Uani 1 1 d . . . . .
C43 C 0.2451(3) 0.11828(13) 0.1077(3) 0.0408(7) Uani 1 1 d . . . . .
H43 H 0.217918 0.091534 0.032067 0.049 Uiso 1 1 calc R U . . .
C44 C 0.1774(3) 0.12862(15) 0.1805(4) 0.0482(8) Uani 1 1 d . . . . .
H44 H 0.103206 0.108546 0.154966 0.058 Uiso 1 1 calc R U . . .
C45 C 0.2162(2) 0.16781(15) 0.2901(3) 0.0414(7) Uani 1 1 d . . . . .
H45 H 0.168768 0.173780 0.339494 0.050 Uiso 1 1 calc R U . . .
C46 C 0.3239(2) 0.19879(12) 0.3297(3) 0.0299(5) Uani 1 1 d . . . . .
H46 H 0.349800 0.226238 0.404071 0.036 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
S C42 1.752(3) . ?
S C4 1.767(2) . ?
O C1 1.231(3) . ?
N1 C4 1.282(3) . ?
N1 C3 1.481(3) . ?
N2 C4 1.375(3) . ?
N2 C41 1.392(3) . ?
N2 C5 1.457(3) . ?
N3 C1 1.355(3) . ?
N3 C2 1.469(3) . ?
C1 C11 1.501(3) . ?
C2 C5 1.529(3) . ?
C2 C21 1.549(3) . ?
C2 C3 1.569(3) . ?
C3 C31 1.519(3) . ?
C11 C12 1.382(3) . ?
C11 C16 1.393(3) . ?
C12 C13 1.391(4) . ?
C13 C14 1.384(4) . ?
C14 C15 1.380(4) . ?
C15 C16 1.383(4) . ?
C21 C22 1.509(3) . ?
C22 C27 1.389(4) . ?
C22 C23 1.396(3) . ?
C23 C24 1.392(4) . ?
C24 C25 1.377(5) . ?
C25 C26 1.387(5) . ?
C26 C27 1.396(4) . ?
C31 C32 1.390(4) . ?
C31 C36 1.391(4) . ?
C32 C33 1.393(4) . ?
C33 C34 1.375(6) . ?
C34 C35 1.378(5) . ?
C35 C36 1.391(4) . ?
C41 C46 1.389(4) . ?
C41 C42 1.397(4) . ?
C42 C43 1.386(4) . ?
C43 C44 1.383(5) . ?
C44 C45 1.383(5) . ?
C45 C46 1.396(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
C42 S C4 91.10(11) . . ?
C4 N1 C3 116.78(18) . . ?
C4 N2 C41 115.28(19) . . ?
C4 N2 C5 120.09(18) . . ?
C41 N2 C5 124.61(19) . . ?
C1 N3 C2 123.24(18) . . ?
O C1 N3 123.0(2) . . ?
O C1 C11 119.5(2) . . ?
N3 C1 C11 117.48(19) . . ?
N3 C2 C5 105.60(16) . . ?
N3 C2 C21 111.26(18) . . ?
C5 C2 C21 110.30(18) . . ?
N3 C2 C3 111.65(17) . . ?
C5 C2 C3 108.96(17) . . ?
C21 C2 C3 109.01(17) . . ?
N1 C3 C31 111.08(18) . . ?
N1 C3 C2 111.59(17) . . ?
C31 C3 C2 111.56(17) . . ?
N1 C4 N2 128.3(2) . . ?
N1 C4 S 121.69(17) . . ?
N2 C4 S 109.99(17) . . ?
N2 C5 C2 108.70(17) . . ?
C12 C11 C16 119.4(2) . . ?
C12 C11 C1 123.5(2) . . ?
C16 C11 C1 116.9(2) . . ?
C11 C12 C13 120.0(2) . . ?
C14 C13 C12 120.1(3) . . ?
C15 C14 C13 120.2(2) . . ?
C14 C15 C16 119.8(2) . . ?
C15 C16 C11 120.5(2) . . ?
C22 C21 C2 115.36(18) . . ?
C27 C22 C23 117.9(2) . . ?
C27 C22 C21 120.8(2) . . ?
C23 C22 C21 121.3(2) . . ?
C24 C23 C22 120.9(3) . . ?
C25 C24 C23 120.4(3) . . ?
C24 C25 C26 119.7(3) . . ?
C25 C26 C27 119.7(3) . . ?
C22 C27 C26 121.3(3) . . ?
C32 C31 C36 118.4(2) . . ?
C32 C31 C3 119.6(2) . . ?
C36 C31 C3 121.9(2) . . ?
C31 C32 C33 120.3(3) . . ?
C34 C33 C32 120.5(3) . . ?
C33 C34 C35 120.0(3) . . ?
C34 C35 C36 119.8(3) . . ?
C35 C36 C31 121.0(3) . . ?
C46 C41 N2 126.7(2) . . ?
C46 C41 C42 120.9(2) . . ?
N2 C41 C42 112.4(2) . . ?
C43 C42 C41 120.6(3) . . ?
C43 C42 S 128.2(2) . . ?
C41 C42 S 111.18(18) . . ?
C44 C43 C42 118.7(3) . . ?
C43 C44 C45 120.8(3) . . ?
C44 C45 C46 121.3(3) . . ?
C41 C46 C45 117.7(3) . . ?

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
C2 N3 C1 O -0.4(3) . . . . ?
C2 N3 C1 C11 179.51(19) . . . . ?
C1 N3 C2 C5 -177.30(19) . . . . ?
C1 N3 C2 C21 -57.6(3) . . . . ?
C1 N3 C2 C3 64.4(3) . . . . ?
C4 N1 C3 C31 97.1(2) . . . . ?
C4 N1 C3 C2 -28.1(3) . . . . ?
N3 C2 C3 N1 170.40(17) . . . . ?
C5 C2 C3 N1 54.2(2) . . . . ?
C21 C2 C3 N1 -66.3(2) . . . . ?
N3 C2 C3 C31 45.5(2) . . . . ?
C5 C2 C3 C31 -70.7(2) . . . . ?
C21 C2 C3 C31 168.83(18) . . . . ?
C3 N1 C4 N2 1.1(3) . . . . ?
C3 N1 C4 S 178.13(15) . . . . ?
C41 N2 C4 N1 -179.6(2) . . . . ?
C5 N2 C4 N1 -1.3(3) . . . . ?
C41 N2 C4 S 3.0(2) . . . . ?
C5 N2 C4 S -178.63(15) . . . . ?
C42 S C4 N1 -179.5(2) . . . . ?
C42 S C4 N2 -1.98(17) . . . . ?
C4 N2 C5 C2 28.6(3) . . . . ?
C41 N2 C5 C2 -153.2(2) . . . . ?
N3 C2 C5 N2 -172.73(17) . . . . ?
C21 C2 C5 N2 67.0(2) . . . . ?
C3 C2 C5 N2 -52.7(2) . . . . ?
O C1 C11 C12 -149.8(2) . . . . ?
N3 C1 C11 C12 30.3(3) . . . . ?
O C1 C11 C16 25.4(3) . . . . ?
N3 C1 C11 C16 -154.6(2) . . . . ?
C16 C11 C12 C13 -0.4(4) . . . . ?
C1 C11 C12 C13 174.6(2) . . . . ?
C11 C12 C13 C14 0.2(4) . . . . ?
C12 C13 C14 C15 0.1(5) . . . . ?
C13 C14 C15 C16 -0.3(4) . . . . ?
C14 C15 C16 C11 0.1(4) . . . . ?
C12 C11 C16 C15 0.2(4) . . . . ?
C1 C11 C16 C15 -175.1(2) . . . . ?
N3 C2 C21 C22 -61.3(2) . . . . ?
C5 C2 C21 C22 55.6(3) . . . . ?
C3 C2 C21 C22 175.17(19) . . . . ?
C2 C21 C22 C27 -99.3(3) . . . . ?
C2 C21 C22 C23 81.8(3) . . . . ?
C27 C22 C23 C24 -0.2(4) . . . . ?
C21 C22 C23 C24 178.7(2) . . . . ?
C22 C23 C24 C25 0.1(4) . . . . ?
C23 C24 C25 C26 -0.2(5) . . . . ?
C24 C25 C26 C27 0.4(5) . . . . ?
C23 C22 C27 C26 0.4(4) . . . . ?
C21 C22 C27 C26 -178.5(3) . . . . ?
C25 C26 C27 C22 -0.5(5) . . . . ?
N1 C3 C31 C32 137.5(2) . . . . ?
C2 C3 C31 C32 -97.3(3) . . . . ?
N1 C3 C31 C36 -45.0(3) . . . . ?
C2 C3 C31 C36 80.1(3) . . . . ?
C36 C31 C32 C33 -2.3(4) . . . . ?
C3 C31 C32 C33 175.2(3) . . . . ?
C31 C32 C33 C34 -0.7(5) . . . . ?
C32 C33 C34 C35 2.3(5) . . . . ?
C33 C34 C35 C36 -0.9(5) . . . . ?
C34 C35 C36 C31 -2.1(4) . . . . ?
C32 C31 C36 C35 3.7(4) . . . . ?
C3 C31 C36 C35 -173.8(2) . . . . ?
C4 N2 C41 C46 175.6(2) . . . . ?
C5 N2 C41 C46 -2.7(4) . . . . ?
C4 N2 C41 C42 -2.7(3) . . . . ?
C5 N2 C41 C42 179.0(2) . . . . ?
C46 C41 C42 C43 1.2(4) . . . . ?
N2 C41 C42 C43 179.6(2) . . . . ?
C46 C41 C42 S -177.34(19) . . . . ?
N2 C41 C42 S 1.1(3) . . . . ?
C4 S C42 C43 -177.9(3) . . . . ?
C4 S C42 C41 0.52(19) . . . . ?
C41 C42 C43 C44 -1.4(4) . . . . ?
S C42 C43 C44 176.8(2) . . . . ?
C42 C43 C44 C45 0.4(5) . . . . ?
C43 C44 C45 C46 0.9(5) . . . . ?
N2 C41 C46 C45 -178.1(2) . . . . ?
C42 C41 C46 C45 0.1(4) . . . . ?
C44 C45 C46 C41 -1.1(4) . . . . ?

_refine_diff_density_max         0.657
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.063



_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: CDCl3'
####################################################################### 
# 
# 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_ljw007
_database_code_depnum_ccdc_archive 'CCDC 2070880'
loop_
_audit_author_name
_audit_author_address
'Yuqiao Zhou'
;College of Chemistry, Sichuan University, Chengdu, China
China
;
_audit_update_record             
;
2021-03-16 deposited with the CCDC.	2021-08-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H27 N3 O2 S'
_chemical_formula_sum            'C30 H27 N3 O2 S'
_chemical_formula_weight         493.60

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      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   22.4794(6)
_cell_length_b                   22.4794(6)
_cell_length_c                   20.5397(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10379.2(7)
_cell_formula_units_Z            16
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9988
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      68.08

_exptl_crystal_description       rod
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_F_000             4160
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.276
_exptl_crystal_size_mid          0.107
_exptl_crystal_size_min          0.072
_exptl_absorpt_coefficient_mu    1.358
_shelx_estimated_absorpt_T_min   0.706
_shelx_estimated_absorpt_T_max   0.909
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.7643
_exptl_absorpt_correction_T_max  0.9967
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            63626
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_av_R_equivalents  0.0847
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.914
_diffrn_reflns_theta_max         68.301
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             4739
_reflns_number_gt                4134
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0526P)²+9.3177P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4739
_refine_ls_number_parameters     337
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0432
_refine_ls_wR_factor_ref         0.1096
_refine_ls_wR_factor_gt          0.1026
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
S S 0.87046(2) 0.60984(2) 0.64751(2) 0.03488(13) Uani 1 1 d . . . . .
O1 O 0.74308(5) 0.48091(5) 0.56063(5) 0.0321(3) Uani 1 1 d . . . . .
O2 O 0.94213(5) 0.49466(6) 0.43004(6) 0.0343(3) Uani 1 1 d D . . . .
H2O H 0.9604(9) 0.4674(9) 0.4105(11) 0.047(6) Uiso 1 1 d D . . . .
N1 N 0.78172(6) 0.48569(6) 0.45896(6) 0.0244(3) Uani 1 1 d D . . . .
H1N H 0.7737(8) 0.4855(8) 0.4182(7) 0.026(4) Uiso 1 1 d D . . . .
N2 N 0.91448(6) 0.54184(6) 0.55052(7) 0.0307(3) Uani 1 1 d D . . . .
H2N H 0.9442(8) 0.5302(9) 0.5257(9) 0.034(5) Uiso 1 1 d D . . . .
N3 N 0.98155(6) 0.58456(6) 0.62370(7) 0.0320(3) Uani 1 1 d . . . . .
C1 C 0.84477(7) 0.48637(7) 0.47843(7) 0.0249(3) Uani 1 1 d . . . . .
C2 C 0.86077(8) 0.42985(7) 0.51848(7) 0.0302(3) Uani 1 1 d . . . . .
H2A H 0.902732 0.431112 0.529378 0.036 Uiso 1 1 calc R U . . .
H2B H 0.838490 0.430406 0.558917 0.036 Uiso 1 1 calc R U . . .
C3 C 0.84781(8) 0.37220(7) 0.48307(8) 0.0354(4) Uani 1 1 d . . . . .
C4 C 0.89258(10) 0.34208(9) 0.45076(11) 0.0496(5) Uani 1 1 d . . . . .
H4 H 0.931279 0.356669 0.452031 0.060 Uiso 1 1 calc R U . . .
C5 C 0.88027(13) 0.28985(10) 0.41615(12) 0.0617(6) Uani 1 1 d . . . . .
H5 H 0.910878 0.269872 0.394943 0.074 Uiso 1 1 calc R U . . .
C6 C 0.82348(13) 0.26798(9) 0.41332(11) 0.0593(6) Uani 1 1 d . . . . .
H6 H 0.815446 0.233565 0.389784 0.071 Uiso 1 1 calc R U . . .
C7 C 0.77846(12) 0.29703(9) 0.44535(11) 0.0527(5) Uani 1 1 d . . . . .
H7 H 0.739800 0.282420 0.443452 0.063 Uiso 1 1 calc R U . . .
C8 C 0.79073(9) 0.34823(8) 0.48056(9) 0.0410(4) Uani 1 1 d . . . . .
H8 H 0.760110 0.366996 0.503034 0.049 Uiso 1 1 calc R U . . .
C9 C 0.88081(7) 0.48801(7) 0.41505(7) 0.0275(3) Uani 1 1 d . . . . .
H9A H 0.874640 0.451458 0.390867 0.033 Uiso 1 1 calc R U . . .
H9B H 0.867628 0.520995 0.388238 0.033 Uiso 1 1 calc R U . . .
C11 C 0.73610(7) 0.47945(7) 0.50092(7) 0.0258(3) Uani 1 1 d . . . . .
C12 C 0.67477(7) 0.46900(7) 0.47356(8) 0.0285(3) Uani 1 1 d . . . . .
C13 C 0.66301(8) 0.45750(9) 0.40877(8) 0.0391(4) Uani 1 1 d . . . . .
H13 H 0.694097 0.457184 0.378896 0.047 Uiso 1 1 calc R U . . .
C14 C 0.60547(9) 0.44643(10) 0.38767(10) 0.0476(5) Uani 1 1 d . . . . .
H14 H 0.598173 0.439562 0.343745 0.057 Uiso 1 1 calc R U . . .
C15 C 0.55957(9) 0.44556(11) 0.43101(11) 0.0536(5) Uani 1 1 d . . . . .
H15 H 0.521055 0.437649 0.416909 0.064 Uiso 1 1 calc R U . . .
C16 C 0.57063(10) 0.45643(16) 0.49548(12) 0.0728(8) Uani 1 1 d . . . . .
H16 H 0.539391 0.455823 0.525161 0.087 Uiso 1 1 calc R U . . .
C17 C 0.62767(9) 0.46830(12) 0.51698(10) 0.0560(6) Uani 1 1 d . . . . .
H17 H 0.634458 0.475863 0.560874 0.067 Uiso 1 1 calc R U . . .
C21 C 0.85619(7) 0.54398(7) 0.51958(7) 0.0270(3) Uani 1 1 d . . . . .
H21 H 0.826594 0.544275 0.554619 0.032 Uiso 1 1 calc R U . . .
C22 C 0.84837(8) 0.60165(7) 0.48178(8) 0.0331(4) Uani 1 1 d . . . . .
C23 C 0.89494(10) 0.62805(9) 0.44875(10) 0.0482(5) Uani 1 1 d . . . . .
H23 H 0.931914 0.609504 0.447782 0.058 Uiso 1 1 calc R U . . .
C24 C 0.88705(14) 0.68213(10) 0.41691(12) 0.0642(7) Uani 1 1 d . . . . .
H24 H 0.918627 0.699171 0.394367 0.077 Uiso 1 1 calc R U . . .
C25 C 0.83328(14) 0.71035(10) 0.41854(11) 0.0647(7) Uani 1 1 d . . . . .
H25 H 0.828294 0.746733 0.397680 0.078 Uiso 1 1 calc R U . . .
C26 C 0.78687(12) 0.68472(10) 0.45106(12) 0.0587(6) Uani 1 1 d . . . . .
H26 H 0.750215 0.703877 0.452343 0.070 Uiso 1 1 calc R U . . .
C27 C 0.79390(9) 0.63037(8) 0.48219(10) 0.0433(4) Uani 1 1 d . . . . .
H27 H 0.761740 0.613104 0.503501 0.052 Uiso 1 1 calc R U . . .
C31 C 0.92774(7) 0.57620(7) 0.60185(8) 0.0287(3) Uani 1 1 d . . . . .
C32 C 0.98083(8) 0.61693(7) 0.68120(8) 0.0329(4) Uani 1 1 d . . . . .
C33 C 0.92446(8) 0.63477(8) 0.70228(8) 0.0355(4) Uani 1 1 d . . . . .
C34 C 0.91640(10) 0.66668(9) 0.75938(10) 0.0475(5) Uani 1 1 d . . . . .
H34 H 0.878778 0.679038 0.772472 0.057 Uiso 1 1 calc R U . . .
C35 C 0.96639(11) 0.67949(11) 0.79621(10) 0.0572(6) Uani 1 1 d . . . . .
H35 H 0.962249 0.700182 0.835150 0.069 Uiso 1 1 calc R U . . .
C36 C 1.02260(11) 0.66189(11) 0.77585(10) 0.0553(6) Uani 1 1 d . . . . .
H36 H 1.055493 0.671198 0.801350 0.066 Uiso 1 1 calc R U . . .
C37 C 1.03060(9) 0.63095(9) 0.71870(10) 0.0444(4) Uani 1 1 d . . . . .
H37 H 1.068471 0.619602 0.705351 0.053 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
S C33 1.7474(18) . ?
S C31 1.7633(16) . ?
O1 C11 1.2369(19) . ?
O2 C9 1.4205(19) . ?
N1 C11 1.347(2) . ?
N1 C1 1.4728(19) . ?
N2 C31 1.341(2) . ?
N2 C21 1.457(2) . ?
N3 C31 1.304(2) . ?
N3 C32 1.387(2) . ?
C1 C9 1.534(2) . ?
C1 C2 1.556(2) . ?
C1 C21 1.567(2) . ?
C2 C3 1.514(2) . ?
C3 C4 1.383(3) . ?
C3 C8 1.393(3) . ?
C4 C5 1.400(3) . ?
C5 C6 1.369(4) . ?
C6 C7 1.372(4) . ?
C7 C8 1.387(3) . ?
C11 C12 1.507(2) . ?
C12 C13 1.381(2) . ?
C12 C17 1.384(3) . ?
C13 C14 1.387(3) . ?
C14 C15 1.363(3) . ?
C15 C16 1.370(3) . ?
C16 C17 1.382(3) . ?
C21 C22 1.521(2) . ?
C22 C23 1.381(3) . ?
C22 C27 1.384(3) . ?
C23 C24 1.392(3) . ?
C24 C25 1.366(4) . ?
C25 C26 1.366(4) . ?
C26 C27 1.388(3) . ?
C32 C37 1.394(3) . ?
C32 C33 1.398(3) . ?
C33 C34 1.387(2) . ?
C34 C35 1.385(3) . ?
C35 C36 1.388(4) . ?
C36 C37 1.376(3) . ?

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
C33 S C31 88.43(8) . . ?
C11 N1 C1 124.06(12) . . ?
C31 N2 C21 121.59(13) . . ?
C31 N3 C32 110.95(14) . . ?
N1 C1 C9 106.14(11) . . ?
N1 C1 C2 110.94(12) . . ?
C9 C1 C2 110.26(12) . . ?
N1 C1 C21 108.22(12) . . ?
C9 C1 C21 110.58(13) . . ?
C2 C1 C21 110.60(12) . . ?
C3 C2 C1 113.62(13) . . ?
C4 C3 C8 117.60(18) . . ?
C4 C3 C2 120.63(18) . . ?
C8 C3 C2 121.75(16) . . ?
C3 C4 C5 120.7(2) . . ?
C6 C5 C4 120.5(2) . . ?
C5 C6 C7 119.8(2) . . ?
C6 C7 C8 119.9(2) . . ?
C7 C8 C3 121.6(2) . . ?
O2 C9 C1 109.33(12) . . ?
O1 C11 N1 122.34(15) . . ?
O1 C11 C12 119.33(14) . . ?
N1 C11 C12 118.31(13) . . ?
C13 C12 C17 118.18(16) . . ?
C13 C12 C11 124.29(15) . . ?
C17 C12 C11 117.46(15) . . ?
C12 C13 C14 120.88(17) . . ?
C15 C14 C13 120.32(18) . . ?
C14 C15 C16 119.43(19) . . ?
C15 C16 C17 120.8(2) . . ?
C16 C17 C12 120.39(19) . . ?
N2 C21 C22 110.77(13) . . ?
N2 C21 C1 110.80(12) . . ?
C22 C21 C1 114.20(12) . . ?
C23 C22 C27 118.23(18) . . ?
C23 C22 C21 121.94(16) . . ?
C27 C22 C21 119.77(17) . . ?
C22 C23 C24 120.6(2) . . ?
C25 C24 C23 120.5(2) . . ?
C24 C25 C26 119.5(2) . . ?
C25 C26 C27 120.6(2) . . ?
C22 C27 C26 120.6(2) . . ?
N3 C31 N2 124.04(15) . . ?
N3 C31 S 115.64(12) . . ?
N2 C31 S 120.20(12) . . ?
N3 C32 C37 125.40(16) . . ?
N3 C32 C33 115.14(15) . . ?
C37 C32 C33 119.44(16) . . ?
C34 C33 C32 121.93(17) . . ?
C34 C33 S 128.29(16) . . ?
C32 C33 S 109.78(12) . . ?
C35 C34 C33 117.61(19) . . ?
C34 C35 C36 120.98(18) . . ?
C37 C36 C35 121.3(2) . . ?
C36 C37 C32 118.71(19) . . ?

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
C11 N1 C1 C9 174.44(13) . . . . ?
C11 N1 C1 C2 54.66(18) . . . . ?
C11 N1 C1 C21 -66.84(17) . . . . ?
N1 C1 C2 C3 56.87(18) . . . . ?
C9 C1 C2 C3 -60.42(18) . . . . ?
C21 C1 C2 C3 176.96(14) . . . . ?
C1 C2 C3 C4 98.0(2) . . . . ?
C1 C2 C3 C8 -80.6(2) . . . . ?
C8 C3 C4 C5 0.9(3) . . . . ?
C2 C3 C4 C5 -177.81(18) . . . . ?
C3 C4 C5 C6 0.5(3) . . . . ?
C4 C5 C6 C7 -0.9(4) . . . . ?
C5 C6 C7 C8 -0.2(3) . . . . ?
C6 C7 C8 C3 1.7(3) . . . . ?
C4 C3 C8 C7 -2.0(3) . . . . ?
C2 C3 C8 C7 176.70(17) . . . . ?
N1 C1 C9 O2 174.30(12) . . . . ?
C2 C1 C9 O2 -65.47(16) . . . . ?
C21 C1 C9 O2 57.15(16) . . . . ?
C1 N1 C11 O1 9.0(2) . . . . ?
C1 N1 C11 C12 -169.69(13) . . . . ?
O1 C11 C12 C13 -169.70(16) . . . . ?
N1 C11 C12 C13 9.0(2) . . . . ?
O1 C11 C12 C17 7.3(2) . . . . ?
N1 C11 C12 C17 -174.05(17) . . . . ?
C17 C12 C13 C14 0.9(3) . . . . ?
C11 C12 C13 C14 177.87(18) . . . . ?
C12 C13 C14 C15 -1.3(3) . . . . ?
C13 C14 C15 C16 0.8(4) . . . . ?
C14 C15 C16 C17 0.1(5) . . . . ?
C15 C16 C17 C12 -0.4(5) . . . . ?
C13 C12 C17 C16 -0.1(4) . . . . ?
C11 C12 C17 C16 -177.2(2) . . . . ?
C31 N2 C21 C22 71.73(19) . . . . ?
C31 N2 C21 C1 -160.47(14) . . . . ?
N1 C1 C21 N2 169.30(12) . . . . ?
C9 C1 C21 N2 -74.84(15) . . . . ?
C2 C1 C21 N2 47.59(17) . . . . ?
N1 C1 C21 C22 -64.79(16) . . . . ?
C9 C1 C21 C22 51.06(17) . . . . ?
C2 C1 C21 C22 173.49(13) . . . . ?
N2 C21 C22 C23 36.1(2) . . . . ?
C1 C21 C22 C23 -89.79(19) . . . . ?
N2 C21 C22 C27 -141.16(15) . . . . ?
C1 C21 C22 C27 92.91(18) . . . . ?
C27 C22 C23 C24 0.1(3) . . . . ?
C21 C22 C23 C24 -177.23(18) . . . . ?
C22 C23 C24 C25 0.8(4) . . . . ?
C23 C24 C25 C26 -0.8(4) . . . . ?
C24 C25 C26 C27 -0.2(3) . . . . ?
C23 C22 C27 C26 -1.1(3) . . . . ?
C21 C22 C27 C26 176.33(16) . . . . ?
C25 C26 C27 C22 1.1(3) . . . . ?
C32 N3 C31 N2 -173.61(16) . . . . ?
C32 N3 C31 S 2.61(19) . . . . ?
C21 N2 C31 N3 -166.54(15) . . . . ?
C21 N2 C31 S 17.4(2) . . . . ?
C33 S C31 N3 -2.27(14) . . . . ?
C33 S C31 N2 174.10(14) . . . . ?
C31 N3 C32 C37 176.69(18) . . . . ?
C31 N3 C32 C33 -1.6(2) . . . . ?
N3 C32 C33 C34 179.06(17) . . . . ?
C37 C32 C33 C34 0.6(3) . . . . ?
N3 C32 C33 S -0.1(2) . . . . ?
C37 C32 C33 S -178.48(15) . . . . ?
C31 S C33 C34 -177.85(19) . . . . ?
C31 S C33 C32 1.20(13) . . . . ?
C32 C33 C34 C35 -1.4(3) . . . . ?
S C33 C34 C35 177.58(17) . . . . ?
C33 C34 C35 C36 1.2(4) . . . . ?
C34 C35 C36 C37 -0.3(4) . . . . ?
C35 C36 C37 C32 -0.4(4) . . . . ?
N3 C32 C37 C36 -177.95(19) . . . . ?
C33 C32 C37 C36 0.3(3) . . . . ?

_refine_diff_density_max         0.295
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.040


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: MeOH'
