# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 2307074'
loop_
_audit_author_name
_audit_author_address
PTZ-PIM
;zhejiang university of technology
China
;
_audit_update_record             
;
2023-11-10 deposited with the CCDC.	2024-01-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H27 N3 S'
_chemical_formula_weight         569.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   10.2867(18)
_cell_length_b                   12.154(2)
_cell_length_c                   12.446(2)
_cell_angle_alpha                79.931(3)
_cell_angle_beta                 88.875(3)
_cell_angle_gamma                74.591(3)
_cell_volume                     1476.4(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1993
_cell_measurement_theta_min      2.63
_cell_measurement_theta_max      26.57

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_F_000             596
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    0.143
_shelx_estimated_absorpt_T_min   0.964
_shelx_estimated_absorpt_T_max   0.969
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7565
_diffrn_reflns_av_unetI/netI     0.0552
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.606
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             5152
_reflns_number_gt                3421
_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0908P)²+0.3621P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5152
_refine_ls_number_parameters     388
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0855
_refine_ls_R_factor_gt           0.0521
_refine_ls_wR_factor_ref         0.1576
_refine_ls_wR_factor_gt          0.1433
_refine_ls_goodness_of_fit_ref   0.915
_refine_ls_restrained_S_all      0.915
_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
C1 C 0.5314(3) -0.1187(3) 0.6890(3) 0.0576(9) Uani 1 1 d . . . . .
H1A H 0.5306 -0.1903 0.6726 0.069 Uiso 1 1 calc R U . . .
C2 C 0.6327(3) -0.1099(3) 0.7549(3) 0.0635(9) Uani 1 1 d . . . . .
H2A H 0.7025 -0.1752 0.7803 0.076 Uiso 1 1 calc R U . . .
C3 C 0.6315(3) -0.0059(3) 0.7832(2) 0.0574(9) Uani 1 1 d . . . . .
H3A H 0.6991 -0.0014 0.8294 0.069 Uiso 1 1 calc R U . . .
C4 C 0.5298(3) 0.0930(3) 0.7434(2) 0.0443(7) Uani 1 1 d . . . . .
H4A H 0.5281 0.1633 0.7641 0.053 Uiso 1 1 calc R U . . .
C5 C 0.4308(3) 0.0864(2) 0.6725(2) 0.0369(6) Uani 1 1 d . . . . .
C6 C 0.1911(3) 0.1729(2) 0.6350(2) 0.0367(6) Uani 1 1 d . . . . .
C7 C 0.0858(3) 0.2565(3) 0.6696(2) 0.0454(7) Uani 1 1 d . . . . .
H7A H 0.1025 0.3216 0.6901 0.055 Uiso 1 1 calc R U . . .
C8 C -0.0436(3) 0.2426(3) 0.6737(3) 0.0567(9) Uani 1 1 d . . . . .
H8A H -0.1143 0.2997 0.6946 0.068 Uiso 1 1 calc R U . . .
C9 C -0.0679(3) 0.1447(3) 0.6470(3) 0.0609(9) Uani 1 1 d . . . . .
H9A H -0.1550 0.1356 0.6498 0.073 Uiso 1 1 calc R U . . .
C10 C 0.0363(3) 0.0602(3) 0.6162(2) 0.0560(8) Uani 1 1 d . . . . .
H10A H 0.0199 -0.0072 0.6007 0.067 Uiso 1 1 calc R U . . .
C11 C 0.1660(3) 0.0744(2) 0.6079(2) 0.0414(7) Uani 1 1 d . . . . .
C12 C 0.4303(3) -0.0202(2) 0.6470(2) 0.0429(7) Uani 1 1 d . . . . .
N1 N 0.3254(2) 0.18783(18) 0.62850(17) 0.0350(5) Uani 1 1 d . . . . .
C14 C 0.4811(3) 0.2914(2) 0.5351(2) 0.0403(7) Uani 1 1 d . . . . .
H14A H 0.5476 0.2518 0.5879 0.048 Uiso 1 1 calc R U . . .
C15 C 0.5091(3) 0.3707(2) 0.4499(2) 0.0405(7) Uani 1 1 d . . . . .
H15A H 0.5945 0.3834 0.4472 0.049 Uiso 1 1 calc R U . . .
C16 C 0.4141(2) 0.4320(2) 0.3687(2) 0.0321(6) Uani 1 1 d . . . . .
C17 C 0.2869(3) 0.4125(2) 0.3786(2) 0.0394(7) Uani 1 1 d . . . . .
H17A H 0.2196 0.4539 0.3269 0.047 Uiso 1 1 calc R U . . .
C18 C 0.2578(3) 0.3335(2) 0.4630(2) 0.0394(7) Uani 1 1 d . . . . .
H18A H 0.1717 0.3225 0.4669 0.047 Uiso 1 1 calc R U . . .
C19 C 0.4394(2) 0.5152(2) 0.2744(2) 0.0342(6) Uani 1 1 d . . . . .
C20 C 0.5440(2) 0.6038(2) 0.1426(2) 0.0331(6) Uani 1 1 d . . . . .
C21 C 0.4086(2) 0.6561(2) 0.13683(19) 0.0319(6) Uani 1 1 d . . . . .
C22 C 0.6926(2) 0.4348(2) 0.2645(2) 0.0349(6) Uani 1 1 d . . . . .
C23 C 0.7757(3) 0.4683(3) 0.3302(3) 0.0511(8) Uani 1 1 d . . . . .
H23A H 0.7481 0.5406 0.3511 0.061 Uiso 1 1 calc R U . . .
C24 C 0.8992(3) 0.3951(3) 0.3649(3) 0.0687(10) Uani 1 1 d . . . . .
H24A H 0.9545 0.4175 0.4103 0.082 Uiso 1 1 calc R U . . .
C25 C 0.9418(3) 0.2888(3) 0.3331(3) 0.0659(10) Uani 1 1 d . . . . .
H25A H 1.0261 0.2397 0.3562 0.079 Uiso 1 1 calc R U . . .
C26 C 0.8592(3) 0.2557(3) 0.2671(3) 0.0625(9) Uani 1 1 d . . . . .
H26A H 0.8876 0.1838 0.2457 0.075 Uiso 1 1 calc R U . . .
C27 C 0.7339(3) 0.3287(3) 0.2323(2) 0.0491(7) Uani 1 1 d . . . . .
H27A H 0.6782 0.3061 0.1875 0.059 Uiso 1 1 calc R U . . .
C28 C 0.3310(3) 0.7574(2) 0.0590(2) 0.0356(6) Uani 1 1 d . . . . .
C29 C 0.3920(3) 0.8355(3) -0.0039(2) 0.0493(8) Uani 1 1 d . . . . .
H29A H 0.4849 0.8237 0.0020 0.059 Uiso 1 1 calc R U . . .
C30 C 0.3164(3) 0.9301(3) -0.0748(2) 0.0542(8) Uani 1 1 d . . . . .
H30A H 0.3589 0.9814 -0.1157 0.065 Uiso 1 1 calc R U . . .
C31 C 0.1796(3) 0.9495(3) -0.0858(2) 0.0545(8) Uani 1 1 d . . . . .
H31A H 0.1290 1.0135 -0.1335 0.065 Uiso 1 1 calc R U . . .
C32 C 0.1180(3) 0.8725(3) -0.0248(3) 0.0563(8) Uani 1 1 d . . . . .
H32A H 0.0252 0.8844 -0.0322 0.068 Uiso 1 1 calc R U . . .
C33 C 0.1920(3) 0.7783(3) 0.0466(2) 0.0482(7) Uani 1 1 d . . . . .
H33A H 0.1484 0.7277 0.0874 0.058 Uiso 1 1 calc R U . . .
C34 C 0.6595(2) 0.6224(2) 0.0747(2) 0.0352(6) Uani 1 1 d . . . . .
C35 C 0.7003(3) 0.5628(3) -0.0098(2) 0.0527(8) Uani 1 1 d . . . . .
H35A H 0.6524 0.5130 -0.0274 0.063 Uiso 1 1 calc R U . . .
C36 C 0.8122(3) 0.5765(3) -0.0687(3) 0.0663(10) Uani 1 1 d . . . . .
H36A H 0.8388 0.5361 -0.1259 0.080 Uiso 1 1 calc R U . . .
C37 C 0.8837(3) 0.6489(3) -0.0436(3) 0.0659(10) Uani 1 1 d . . . . .
H37A H 0.9595 0.6571 -0.0827 0.079 Uiso 1 1 calc R U . . .
C38 C 0.8431(3) 0.7091(3) 0.0393(3) 0.0689(10) Uani 1 1 d . . . . .
H38A H 0.8907 0.7596 0.0557 0.083 Uiso 1 1 calc R U . . .
C39 C 0.7327(3) 0.6960(3) 0.0987(3) 0.0537(8) Uani 1 1 d . . . . .
H39A H 0.7068 0.7370 0.1556 0.064 Uiso 1 1 calc R U . . .
C13 C 0.3548(2) 0.2702(2) 0.54251(19) 0.0306(6) Uani 1 1 d . . . . .
N2 N 0.56361(19) 0.51289(18) 0.23045(17) 0.0341(5) Uani 1 1 d . . . . .
N3 N 0.3444(2) 0.59997(19) 0.21895(17) 0.0358(5) Uani 1 1 d . . . . .
S1 S 0.29877(9) -0.03114(7) 0.56317(7) 0.0568(3) 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
C1 C2 1.376(5) . ?
C1 C12 1.389(4) . ?
C1 H1A 0.9300 . ?
C2 C3 1.367(5) . ?
C2 H2A 0.9300 . ?
C3 C4 1.389(4) . ?
C3 H3A 0.9300 . ?
C4 C5 1.388(4) . ?
C4 H4A 0.9300 . ?
C5 C12 1.388(4) . ?
C5 N1 1.439(3) . ?
C6 C11 1.387(4) . ?
C6 C7 1.393(4) . ?
C6 N1 1.440(3) . ?
C7 C8 1.384(4) . ?
C7 H7A 0.9300 . ?
C8 C9 1.375(5) . ?
C8 H8A 0.9300 . ?
C9 C10 1.374(5) . ?
C9 H9A 0.9300 . ?
C10 C11 1.390(4) . ?
C10 H10A 0.9300 . ?
C11 S1 1.763(3) . ?
C12 S1 1.771(3) . ?
N1 C13 1.419(3) . ?
C14 C15 1.383(4) . ?
C14 C13 1.388(3) . ?
C14 H14A 0.9300 . ?
C15 C16 1.386(3) . ?
C15 H15A 0.9300 . ?
C16 C17 1.390(3) . ?
C16 C19 1.476(3) . ?
C17 C18 1.380(4) . ?
C17 H17A 0.9300 . ?
C18 C13 1.390(3) . ?
C18 H18A 0.9300 . ?
C19 N3 1.318(3) . ?
C19 N2 1.375(3) . ?
C20 C21 1.366(3) . ?
C20 N2 1.387(3) . ?
C20 C34 1.488(3) . ?
C21 N3 1.384(3) . ?
C21 C28 1.478(4) . ?
C22 C27 1.373(4) . ?
C22 C23 1.376(4) . ?
C22 N2 1.434(3) . ?
C23 C24 1.370(4) . ?
C23 H23A 0.9300 . ?
C24 C25 1.374(5) . ?
C24 H24A 0.9300 . ?
C25 C26 1.372(5) . ?
C25 H25A 0.9300 . ?
C26 C27 1.384(4) . ?
C26 H26A 0.9300 . ?
C27 H27A 0.9300 . ?
C28 C33 1.391(4) . ?
C28 C29 1.395(4) . ?
C29 C30 1.379(4) . ?
C29 H29A 0.9300 . ?
C30 C31 1.370(4) . ?
C30 H30A 0.9300 . ?
C31 C32 1.379(4) . ?
C31 H31A 0.9300 . ?
C32 C33 1.374(4) . ?
C32 H32A 0.9300 . ?
C33 H33A 0.9300 . ?
C34 C35 1.376(4) . ?
C34 C39 1.385(4) . ?
C35 C36 1.385(4) . ?
C35 H35A 0.9300 . ?
C36 C37 1.364(5) . ?
C36 H36A 0.9300 . ?
C37 C38 1.363(5) . ?
C37 H37A 0.9300 . ?
C38 C39 1.373(4) . ?
C38 H38A 0.9300 . ?
C39 H39A 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
C2 C1 C12 119.7(3) . . ?
C2 C1 H1A 120.2 . . ?
C12 C1 H1A 120.2 . . ?
C3 C2 C1 120.6(3) . . ?
C3 C2 H2A 119.7 . . ?
C1 C2 H2A 119.7 . . ?
C2 C3 C4 120.4(3) . . ?
C2 C3 H3A 119.8 . . ?
C4 C3 H3A 119.8 . . ?
C5 C4 C3 119.6(3) . . ?
C5 C4 H4A 120.2 . . ?
C3 C4 H4A 120.2 . . ?
C4 C5 C12 119.6(3) . . ?
C4 C5 N1 120.9(2) . . ?
C12 C5 N1 119.5(2) . . ?
C11 C6 C7 119.5(2) . . ?
C11 C6 N1 120.1(2) . . ?
C7 C6 N1 120.4(2) . . ?
C8 C7 C6 120.1(3) . . ?
C8 C7 H7A 120.0 . . ?
C6 C7 H7A 120.0 . . ?
C9 C8 C7 120.1(3) . . ?
C9 C8 H8A 119.9 . . ?
C7 C8 H8A 119.9 . . ?
C8 C9 C10 120.1(3) . . ?
C8 C9 H9A 120.0 . . ?
C10 C9 H9A 120.0 . . ?
C9 C10 C11 120.6(3) . . ?
C9 C10 H10A 119.7 . . ?
C11 C10 H10A 119.7 . . ?
C10 C11 C6 119.5(3) . . ?
C10 C11 S1 120.8(2) . . ?
C6 C11 S1 119.7(2) . . ?
C1 C12 C5 120.1(3) . . ?
C1 C12 S1 119.9(2) . . ?
C5 C12 S1 120.0(2) . . ?
C13 N1 C5 119.20(19) . . ?
C13 N1 C6 119.0(2) . . ?
C5 N1 C6 115.1(2) . . ?
C15 C14 C13 120.8(2) . . ?
C15 C14 H14A 119.6 . . ?
C13 C14 H14A 119.6 . . ?
C14 C15 C16 122.2(2) . . ?
C14 C15 H15A 118.9 . . ?
C16 C15 H15A 118.9 . . ?
C17 C16 C15 116.6(2) . . ?
C17 C16 C19 118.9(2) . . ?
C15 C16 C19 124.5(2) . . ?
C18 C17 C16 121.7(2) . . ?
C18 C17 H17A 119.1 . . ?
C16 C17 H17A 119.1 . . ?
C17 C18 C13 121.2(2) . . ?
C17 C18 H18A 119.4 . . ?
C13 C18 H18A 119.4 . . ?
N3 C19 N2 110.8(2) . . ?
N3 C19 C16 124.1(2) . . ?
N2 C19 C16 125.0(2) . . ?
C21 C20 N2 105.8(2) . . ?
C21 C20 C34 133.8(2) . . ?
N2 C20 C34 120.3(2) . . ?
C20 C21 N3 110.1(2) . . ?
C20 C21 C28 129.3(2) . . ?
N3 C21 C28 120.6(2) . . ?
C27 C22 C23 120.2(3) . . ?
C27 C22 N2 121.2(2) . . ?
C23 C22 N2 118.6(2) . . ?
C24 C23 C22 120.0(3) . . ?
C24 C23 H23A 120.0 . . ?
C22 C23 H23A 120.0 . . ?
C23 C24 C25 120.4(3) . . ?
C23 C24 H24A 119.8 . . ?
C25 C24 H24A 119.8 . . ?
C26 C25 C24 119.5(3) . . ?
C26 C25 H25A 120.2 . . ?
C24 C25 H25A 120.2 . . ?
C25 C26 C27 120.5(3) . . ?
C25 C26 H26A 119.8 . . ?
C27 C26 H26A 119.8 . . ?
C22 C27 C26 119.4(3) . . ?
C22 C27 H27A 120.3 . . ?
C26 C27 H27A 120.3 . . ?
C33 C28 C29 117.4(3) . . ?
C33 C28 C21 120.3(2) . . ?
C29 C28 C21 122.3(2) . . ?
C30 C29 C28 120.9(3) . . ?
C30 C29 H29A 119.6 . . ?
C28 C29 H29A 119.6 . . ?
C31 C30 C29 120.9(3) . . ?
C31 C30 H30A 119.6 . . ?
C29 C30 H30A 119.6 . . ?
C30 C31 C32 118.9(3) . . ?
C30 C31 H31A 120.6 . . ?
C32 C31 H31A 120.6 . . ?
C31 C32 C33 120.8(3) . . ?
C31 C32 H32A 119.6 . . ?
C33 C32 H32A 119.6 . . ?
C32 C33 C28 121.1(3) . . ?
C32 C33 H33A 119.4 . . ?
C28 C33 H33A 119.4 . . ?
C35 C34 C39 118.4(3) . . ?
C35 C34 C20 121.0(2) . . ?
C39 C34 C20 120.5(2) . . ?
C36 C35 C34 120.3(3) . . ?
C36 C35 H35A 119.8 . . ?
C34 C35 H35A 119.8 . . ?
C37 C36 C35 120.5(3) . . ?
C37 C36 H36A 119.8 . . ?
C35 C36 H36A 119.8 . . ?
C38 C37 C36 119.5(3) . . ?
C38 C37 H37A 120.2 . . ?
C36 C37 H37A 120.2 . . ?
C37 C38 C39 120.7(3) . . ?
C37 C38 H38A 119.7 . . ?
C39 C38 H38A 119.7 . . ?
C38 C39 C34 120.6(3) . . ?
C38 C39 H39A 119.7 . . ?
C34 C39 H39A 119.7 . . ?
C14 C13 C18 117.5(2) . . ?
C14 C13 N1 121.3(2) . . ?
C18 C13 N1 121.2(2) . . ?
C19 N2 C20 107.1(2) . . ?
C19 N2 C22 129.1(2) . . ?
C20 N2 C22 123.84(19) . . ?
C19 N3 C21 106.3(2) . . ?
C11 S1 C12 98.26(13) . . ?

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
C12 C1 C2 C3 2.8(5) . . . . ?
C1 C2 C3 C4 -1.8(5) . . . . ?
C2 C3 C4 C5 -1.5(4) . . . . ?
C3 C4 C5 C12 3.6(4) . . . . ?
C3 C4 C5 N1 -179.0(2) . . . . ?
C11 C6 C7 C8 -2.0(4) . . . . ?
N1 C6 C7 C8 178.8(2) . . . . ?
C6 C7 C8 C9 2.1(4) . . . . ?
C7 C8 C9 C10 0.0(5) . . . . ?
C8 C9 C10 C11 -2.3(5) . . . . ?
C9 C10 C11 C6 2.4(4) . . . . ?
C9 C10 C11 S1 -177.5(2) . . . . ?
C7 C6 C11 C10 -0.3(4) . . . . ?
N1 C6 C11 C10 179.0(2) . . . . ?
C7 C6 C11 S1 179.6(2) . . . . ?
N1 C6 C11 S1 -1.1(3) . . . . ?
C2 C1 C12 C5 -0.7(4) . . . . ?
C2 C1 C12 S1 -179.4(2) . . . . ?
C4 C5 C12 C1 -2.5(4) . . . . ?
N1 C5 C12 C1 -180.0(2) . . . . ?
C4 C5 C12 S1 176.23(19) . . . . ?
N1 C5 C12 S1 -1.3(3) . . . . ?
C4 C5 N1 C13 76.8(3) . . . . ?
C12 C5 N1 C13 -105.8(3) . . . . ?
C4 C5 N1 C6 -132.2(2) . . . . ?
C12 C5 N1 C6 45.2(3) . . . . ?
C11 C6 N1 C13 107.0(3) . . . . ?
C7 C6 N1 C13 -73.8(3) . . . . ?
C11 C6 N1 C5 -44.1(3) . . . . ?
C7 C6 N1 C5 135.2(3) . . . . ?
C13 C14 C15 C16 -0.2(4) . . . . ?
C14 C15 C16 C17 2.0(4) . . . . ?
C14 C15 C16 C19 -178.2(3) . . . . ?
C15 C16 C17 C18 -2.1(4) . . . . ?
C19 C16 C17 C18 178.2(3) . . . . ?
C16 C17 C18 C13 0.4(4) . . . . ?
C17 C16 C19 N3 23.6(4) . . . . ?
C15 C16 C19 N3 -156.1(3) . . . . ?
C17 C16 C19 N2 -154.3(3) . . . . ?
C15 C16 C19 N2 26.0(4) . . . . ?
N2 C20 C21 N3 0.2(3) . . . . ?
C34 C20 C21 N3 176.8(3) . . . . ?
N2 C20 C21 C28 180.0(2) . . . . ?
C34 C20 C21 C28 -3.3(5) . . . . ?
C27 C22 C23 C24 -0.9(4) . . . . ?
N2 C22 C23 C24 179.5(3) . . . . ?
C22 C23 C24 C25 1.0(5) . . . . ?
C23 C24 C25 C26 -0.7(6) . . . . ?
C24 C25 C26 C27 0.2(5) . . . . ?
C23 C22 C27 C26 0.4(4) . . . . ?
N2 C22 C27 C26 -179.9(3) . . . . ?
C25 C26 C27 C22 -0.1(5) . . . . ?
C20 C21 C28 C33 162.0(3) . . . . ?
N3 C21 C28 C33 -18.2(4) . . . . ?
C20 C21 C28 C29 -18.4(4) . . . . ?
N3 C21 C28 C29 161.5(3) . . . . ?
C33 C28 C29 C30 0.5(4) . . . . ?
C21 C28 C29 C30 -179.1(3) . . . . ?
C28 C29 C30 C31 -0.4(5) . . . . ?
C29 C30 C31 C32 -0.2(5) . . . . ?
C30 C31 C32 C33 0.6(5) . . . . ?
C31 C32 C33 C28 -0.5(5) . . . . ?
C29 C28 C33 C32 -0.1(4) . . . . ?
C21 C28 C33 C32 179.6(3) . . . . ?
C21 C20 C34 C35 -91.9(4) . . . . ?
N2 C20 C34 C35 84.4(3) . . . . ?
C21 C20 C34 C39 91.3(4) . . . . ?
N2 C20 C34 C39 -92.4(3) . . . . ?
C39 C34 C35 C36 0.2(4) . . . . ?
C20 C34 C35 C36 -176.7(3) . . . . ?
C34 C35 C36 C37 0.3(5) . . . . ?
C35 C36 C37 C38 -0.9(5) . . . . ?
C36 C37 C38 C39 1.2(6) . . . . ?
C37 C38 C39 C34 -0.8(5) . . . . ?
C35 C34 C39 C38 0.1(5) . . . . ?
C20 C34 C39 C38 177.0(3) . . . . ?
C15 C14 C13 C18 -1.5(4) . . . . ?
C15 C14 C13 N1 179.1(2) . . . . ?
C17 C18 C13 C14 1.5(4) . . . . ?
C17 C18 C13 N1 -179.1(2) . . . . ?
C5 N1 C13 C14 -32.9(4) . . . . ?
C6 N1 C13 C14 177.3(2) . . . . ?
C5 N1 C13 C18 147.7(2) . . . . ?
C6 N1 C13 C18 -2.1(4) . . . . ?
N3 C19 N2 C20 0.9(3) . . . . ?
C16 C19 N2 C20 179.0(2) . . . . ?
N3 C19 N2 C22 -179.3(2) . . . . ?
C16 C19 N2 C22 -1.2(4) . . . . ?
C21 C20 N2 C19 -0.6(3) . . . . ?
C34 C20 N2 C19 -177.8(2) . . . . ?
C21 C20 N2 C22 179.6(2) . . . . ?
C34 C20 N2 C22 2.3(4) . . . . ?
C27 C22 N2 C19 83.1(3) . . . . ?
C23 C22 N2 C19 -97.2(3) . . . . ?
C27 C22 N2 C20 -97.1(3) . . . . ?
C23 C22 N2 C20 82.6(3) . . . . ?
N2 C19 N3 C21 -0.8(3) . . . . ?
C16 C19 N3 C21 -178.9(2) . . . . ?
C20 C21 N3 C19 0.4(3) . . . . ?
C28 C21 N3 C19 -179.5(2) . . . . ?
C10 C11 S1 C12 -144.5(2) . . . . ?
C6 C11 S1 C12 35.7(2) . . . . ?
C1 C12 S1 C11 144.2(2) . . . . ?
C5 C12 S1 C11 -34.6(2) . . . . ?

_refine_diff_density_max         0.180
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.042



####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 2307108'
loop_
_audit_author_name
_audit_author_address
POZ-PIM
;zhejiang university of technology
China
;
_audit_update_record             
;
2023-11-10 deposited with the CCDC.	2024-01-16 downloaded from the CCDC.
;
_audit_creation_date             2019-12-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H27 N3 O'
_chemical_formula_sum            'C39 H27 N3 O'
_chemical_formula_weight         553.63
_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'

_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/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   14.239(2)
_cell_length_b                   8.5693(12)
_cell_length_c                   23.345(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.743(3)
_cell_angle_gamma                90
_cell_volume                     2778.3(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1719
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.02
_cell_measurement_theta_min      2.54
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6722
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0723 before and 0.0456 after correction.
The Ratio of minimum to maximum transmission is 0.9016.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rodlike
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0609
_diffrn_reflns_av_unetI/netI     0.0853
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            16381
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.595
_diffrn_reflns_theta_min         2.551
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.980
_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                3142
_reflns_number_total             6311
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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         0.187
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         6311
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1423
_refine_ls_R_factor_gt           0.0585
_refine_ls_restrained_S_all      0.997
_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)+(0.0469P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1029
_refine_ls_wR_factor_ref         0.1305
_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:
 C00H(H00H), C00I(H00I), C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M),
 C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S),
 C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y),
 C00Z(H00Z), C010(H010), C011(H011), C012(H012), C013(H013), C014(H014),
 C015(H015), C016(H016), C017(H017)
;
_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
O001 O 0.95741(11) 0.02784(18) 0.32998(8) 0.0593(5) Uani 1 1 d . . . . .
N002 N 0.56319(11) 0.8541(2) 0.36485(8) 0.0368(4) Uani 1 1 d . . . . .
N003 N 0.70426(12) 0.9605(2) 0.40458(8) 0.0392(5) Uani 1 1 d . . . . .
N004 N 0.90095(13) 0.3413(2) 0.32976(9) 0.0497(5) Uani 1 1 d . . . . .
C005 C 0.63208(14) 1.0569(2) 0.41527(9) 0.0359(5) Uani 1 1 d . . . . .
C006 C 0.54375(14) 0.9926(2) 0.39117(9) 0.0350(5) Uani 1 1 d . . . . .
C007 C 0.71689(15) 0.7097(2) 0.35686(9) 0.0359(5) Uani 1 1 d . . . . .
C008 C 0.66216(15) 0.8401(2) 0.37471(10) 0.0370(5) Uani 1 1 d . . . . .
C009 C 0.44294(14) 1.0474(2) 0.38529(10) 0.0361(5) Uani 1 1 d . . . . .
C00A C 0.49123(14) 0.7479(2) 0.33455(10) 0.0358(5) Uani 1 1 d . . . . .
C00B C 0.65883(15) 1.2028(2) 0.44812(9) 0.0379(5) Uani 1 1 d . . . . .
C00C C 0.98916(15) 0.1207(3) 0.37886(11) 0.0423(6) Uani 1 1 d . . . . .
C00D C 0.96110(15) 0.2757(3) 0.37996(11) 0.0410(6) Uani 1 1 d . . . . .
C00E C 0.91828(15) 0.1038(3) 0.27763(11) 0.0449(6) Uani 1 1 d . . . . .
C00F C 0.88747(15) 0.2566(3) 0.27700(11) 0.0428(6) Uani 1 1 d . . . . .
C00G C 0.83789(16) 0.4689(3) 0.33595(10) 0.0429(6) Uani 1 1 d . . . . .
C00H C 0.39007(16) 1.0982(3) 0.33194(11) 0.0465(6) Uani 1 1 d . . . . .
H00H H 0.416808 1.094750 0.299040 0.056 Uiso 1 1 calc R . . . .
C00I C 0.81039(15) 0.7400(3) 0.35090(10) 0.0463(6) Uani 1 1 d . . . . .
H00I H 0.833135 0.842051 0.354204 0.056 Uiso 1 1 calc R . . . .
C00J C 0.47222(16) 0.7382(3) 0.27461(10) 0.0449(6) Uani 1 1 d . . . . .
H00J H 0.504639 0.801863 0.253116 0.054 Uiso 1 1 calc R . . . .
C00K C 0.68463(16) 0.5563(3) 0.35015(10) 0.0468(6) Uani 1 1 d . . . . .
H00K H 0.621797 0.532981 0.352508 0.056 Uiso 1 1 calc R . . . .
C00L C 0.74486(16) 0.4381(3) 0.34002(10) 0.0483(6) Uani 1 1 d . . . . .
H00L H 0.722123 0.336049 0.335890 0.058 Uiso 1 1 calc R . . . .
C00M C 0.86993(16) 0.6216(3) 0.34020(11) 0.0499(6) Uani 1 1 d . . . . .
H00M H 0.931789 0.644641 0.335826 0.060 Uiso 1 1 calc R . . . .
C00N C 0.59386(16) 1.3171(3) 0.45534(11) 0.0487(6) Uani 1 1 d . . . . .
H00N H 0.528704 1.303433 0.438872 0.058 Uiso 1 1 calc R . . . .
C00O C 0.25626(16) 1.1580(3) 0.37461(14) 0.0550(7) Uani 1 1 d . . . . .
H00O H 0.194091 1.196071 0.371149 0.066 Uiso 1 1 calc R . . . .
C00P C 0.75588(17) 1.2290(3) 0.47362(11) 0.0520(7) Uani 1 1 d . . . . .
H00P H 0.801354 1.154470 0.469386 0.062 Uiso 1 1 calc R . . . .
C00Q C 0.40410(17) 0.6323(3) 0.24638(12) 0.0527(7) Uani 1 1 d . . . . .
H00Q H 0.391265 0.623999 0.205675 0.063 Uiso 1 1 calc R . . . .
C00R C 0.44157(16) 0.6566(3) 0.36655(11) 0.0487(6) Uani 1 1 d . . . . .
H00R H 0.453604 0.665929 0.407212 0.058 Uiso 1 1 calc R . . . .
C00S C 1.04766(16) 0.0517(3) 0.42680(12) 0.0534(7) Uani 1 1 d . . . . .
H00S H 1.065181 -0.052439 0.425081 0.064 Uiso 1 1 calc R . . . .
C00T C 1.08065(17) 0.1365(3) 0.47764(12) 0.0578(7) Uani 1 1 d . . . . .
H00T H 1.119743 0.089929 0.510343 0.069 Uiso 1 1 calc R . . . .
C00U C 0.29726(16) 1.1545(3) 0.32681(12) 0.0537(7) Uani 1 1 d . . . . .
H00U H 0.262640 1.190025 0.290650 0.064 Uiso 1 1 calc R . . . .
C00V C 0.39972(17) 1.0498(3) 0.43278(11) 0.0588(7) Uani 1 1 d . . . . .
H00V H 0.433495 1.013473 0.469028 0.071 Uiso 1 1 calc R . . . .
C00W C 0.91061(16) 0.0188(3) 0.22693(13) 0.0573(7) Uani 1 1 d . . . . .
H00W H 0.932635 -0.083601 0.228515 0.069 Uiso 1 1 calc R . . . .
C00X C 0.35565(17) 0.5402(3) 0.27777(13) 0.0583(7) Uani 1 1 d . . . . .
H00X H 0.310030 0.469246 0.258483 0.070 Uiso 1 1 calc R . . . .
C00Y C 0.84728(17) 0.3224(3) 0.22318(12) 0.0564(7) Uani 1 1 d . . . . .
H00Y H 0.826035 0.425266 0.221454 0.068 Uiso 1 1 calc R . . . .
C00Z C 0.86993(17) 0.0867(3) 0.17360(13) 0.0612(7) Uani 1 1 d . . . . .
H00Z H 0.864215 0.029887 0.139058 0.073 Uiso 1 1 calc R . . . .
C010 C 0.37435(17) 0.5522(3) 0.33804(13) 0.0603(7) Uani 1 1 d . . . . .
H010 H 0.341312 0.489319 0.359442 0.072 Uiso 1 1 calc R . . . .
C011 C 0.71983(19) 1.4749(3) 0.51176(11) 0.0589(7) Uani 1 1 d . . . . .
H011 H 0.739970 1.565057 0.533104 0.071 Uiso 1 1 calc R . . . .
C012 C 0.62457(18) 1.4516(3) 0.48676(11) 0.0579(7) Uani 1 1 d . . . . .
H012 H 0.579754 1.527326 0.490936 0.069 Uiso 1 1 calc R . . . .
C013 C 0.78529(18) 1.3624(3) 0.50474(12) 0.0609(7) Uani 1 1 d . . . . .
H013 H 0.850315 1.377118 0.521335 0.073 Uiso 1 1 calc R . . . .
C014 C 0.99606(18) 0.3586(3) 0.43075(12) 0.0600(7) Uani 1 1 d . . . . .
H014 H 0.979698 0.463299 0.432577 0.072 Uiso 1 1 calc R . . . .
C015 C 0.83809(18) 0.2374(3) 0.17162(12) 0.0623(7) Uani 1 1 d . . . . .
H015 H 0.810269 0.283038 0.135745 0.075 Uiso 1 1 calc R . . . .
C016 C 1.05508(18) 0.2891(3) 0.47911(12) 0.0612(7) Uani 1 1 d . . . . .
H016 H 1.077480 0.347440 0.512968 0.073 Uiso 1 1 calc R . . . .
C017 C 0.30754(17) 1.1052(3) 0.42723(13) 0.0643(8) Uani 1 1 d . . . . .
H017 H 0.279933 1.106614 0.459808 0.077 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
O001 C00C 1.383(3) . ?
O001 C00E 1.388(3) . ?
N002 C006 1.392(2) . ?
N002 C008 1.382(2) . ?
N002 C00A 1.435(2) . ?
N003 C005 1.384(2) . ?
N003 C008 1.314(2) . ?
N004 C00D 1.407(3) . ?
N004 C00F 1.406(3) . ?
N004 C00G 1.442(3) . ?
C005 C006 1.375(3) . ?
C005 C00B 1.472(3) . ?
C006 C009 1.487(3) . ?
C007 C008 1.474(3) . ?
C007 C00I 1.393(3) . ?
C007 C00K 1.390(3) . ?
C009 C00H 1.376(3) . ?
C009 C00V 1.382(3) . ?
C00A C00J 1.368(3) . ?
C00A C00R 1.379(3) . ?
C00B C00N 1.383(3) . ?
C00B C00P 1.397(3) . ?
C00C C00D 1.389(3) . ?
C00C C00S 1.373(3) . ?
C00D C014 1.378(3) . ?
C00E C00F 1.380(3) . ?
C00E C00W 1.373(3) . ?
C00F C00Y 1.381(3) . ?
C00G C00L 1.375(3) . ?
C00G C00M 1.382(3) . ?
C00H C00U 1.387(3) . ?
C00I C00M 1.380(3) . ?
C00J C00Q 1.384(3) . ?
C00K C00L 1.381(3) . ?
C00N C012 1.384(3) . ?
C00O C00U 1.369(3) . ?
C00O C017 1.361(3) . ?
C00P C013 1.370(3) . ?
C00Q C00X 1.364(3) . ?
C00R C010 1.371(3) . ?
C00S C00T 1.383(3) . ?
C00T C016 1.360(3) . ?
C00V C017 1.375(3) . ?
C00W C00Z 1.380(3) . ?
C00X C010 1.377(4) . ?
C00Y C015 1.388(3) . ?
C00Z C015 1.366(3) . ?
C011 C012 1.368(3) . ?
C011 C013 1.375(3) . ?
C014 C016 1.385(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
C00C O001 C00E 116.84(18) . . ?
C006 N002 C00A 124.65(16) . . ?
C008 N002 C006 107.18(17) . . ?
C008 N002 C00A 128.16(17) . . ?
C008 N003 C005 107.13(17) . . ?
C00D N004 C00G 119.83(19) . . ?
C00F N004 C00D 117.64(19) . . ?
C00F N004 C00G 120.77(18) . . ?
N003 C005 C00B 118.94(18) . . ?
C006 C005 N003 109.62(18) . . ?
C006 C005 C00B 131.44(19) . . ?
N002 C006 C009 120.66(18) . . ?
C005 C006 N002 105.62(17) . . ?
C005 C006 C009 133.52(19) . . ?
C00I C007 C008 117.6(2) . . ?
C00K C007 C008 124.51(19) . . ?
C00K C007 C00I 117.7(2) . . ?
N002 C008 C007 127.02(19) . . ?
N003 C008 N002 110.44(18) . . ?
N003 C008 C007 122.52(18) . . ?
C00H C009 C006 120.5(2) . . ?
C00H C009 C00V 118.0(2) . . ?
C00V C009 C006 121.5(2) . . ?
C00J C00A N002 120.1(2) . . ?
C00J C00A C00R 120.7(2) . . ?
C00R C00A N002 119.2(2) . . ?
C00N C00B C005 124.18(19) . . ?
C00N C00B C00P 117.4(2) . . ?
C00P C00B C005 118.46(19) . . ?
O001 C00C C00D 121.5(2) . . ?
C00S C00C O001 117.0(2) . . ?
C00S C00C C00D 121.5(2) . . ?
C00C C00D N004 119.4(2) . . ?
C014 C00D N004 123.3(2) . . ?
C014 C00D C00C 117.3(2) . . ?
C00F C00E O001 121.3(2) . . ?
C00W C00E O001 116.8(2) . . ?
C00W C00E C00F 122.0(2) . . ?
C00E C00F N004 119.9(2) . . ?
C00E C00F C00Y 117.7(2) . . ?
C00Y C00F N004 122.4(2) . . ?
C00L C00G N004 119.5(2) . . ?
C00L C00G C00M 119.0(2) . . ?
C00M C00G N004 121.5(2) . . ?
C009 C00H C00U 120.6(2) . . ?
C00M C00I C007 121.3(2) . . ?
C00A C00J C00Q 119.1(2) . . ?
C00L C00K C007 120.7(2) . . ?
C00G C00L C00K 121.0(2) . . ?
C00I C00M C00G 120.2(2) . . ?
C00B C00N C012 120.9(2) . . ?
C017 C00O C00U 119.2(2) . . ?
C013 C00P C00B 121.2(2) . . ?
C00X C00Q C00J 120.5(2) . . ?
C010 C00R C00A 119.6(2) . . ?
C00C C00S C00T 120.2(2) . . ?
C016 C00T C00S 119.0(2) . . ?
C00O C00U C00H 120.5(2) . . ?
C017 C00V C009 121.0(2) . . ?
C00E C00W C00Z 119.4(2) . . ?
C00Q C00X C010 119.9(2) . . ?
C00F C00Y C015 121.0(2) . . ?
C015 C00Z C00W 119.9(3) . . ?
C00R C010 C00X 120.1(2) . . ?
C012 C011 C013 118.8(2) . . ?
C011 C012 C00N 121.0(2) . . ?
C00P C013 C011 120.8(2) . . ?
C00D C014 C016 121.3(2) . . ?
C00Z C015 C00Y 120.0(3) . . ?
C00T C016 C014 120.7(3) . . ?
C00O C017 C00V 120.7(2) . . ?

_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_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2309567'
loop_
_audit_author_name
_audit_author_address
p-PTZ-DYZ
;zhejiang university of technology
China
;
_audit_update_record             
;
2023-11-22 deposited with the CCDC.	2024-01-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H29 Cl2 N3 O S'
_chemical_formula_weight         670.62

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   10.8035(15)
_cell_length_b                   11.2186(15)
_cell_length_c                   15.653(2)
_cell_angle_alpha                69.437(2)
_cell_angle_beta                 83.850(2)
_cell_angle_gamma                70.803(2)
_cell_volume                     1677.4(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3928
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      27.26

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_F_000             696
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.240
_exptl_absorpt_coefficient_mu    0.293
_shelx_estimated_absorpt_T_min   0.917
_shelx_estimated_absorpt_T_max   0.933
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8580
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_av_R_equivalents  0.0136
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.389
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             5867
_reflns_number_gt                4567
_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0827P)²+0.6800P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5867
_refine_ls_number_parameters     424
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0482
_refine_ls_wR_factor_ref         0.1426
_refine_ls_wR_factor_gt          0.1339
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_restrained_S_all      0.998
_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
S001 S 0.18864(6) 0.74846(7) 0.52707(4) 0.0485(2) Uani 1 1 d . . . . .
Cl1 Cl -0.02305(10) 0.84241(10) 0.98142(7) 0.1039(4) Uani 1 1 d . . . . .
Cl2 Cl 0.07397(17) 0.99406(16) 0.81578(10) 0.1541(6) Uani 1 1 d . . . . .
O1 O 0.20181(16) 0.54292(17) 0.05080(10) 0.0433(4) Uani 1 1 d . . . . .
N1 N 0.47107(17) 0.74944(18) 0.48529(12) 0.0346(4) Uani 1 1 d . . . . .
N3 N 0.26718(17) 0.61126(17) 0.15678(11) 0.0310(4) Uani 1 1 d . . . . .
N2 N 0.16051(17) 0.52269(18) 0.28375(11) 0.0328(4) Uani 1 1 d . . . . .
C16 C 0.30141(19) 0.6378(2) 0.30623(13) 0.0301(4) Uani 1 1 d . . . . .
C13 C 0.4162(2) 0.7087(2) 0.42726(13) 0.0293(4) Uani 1 1 d . . . . .
C17 C 0.2331(2) 0.6650(2) 0.38106(14) 0.0305(4) Uani 1 1 d . . . . .
H17 H 0.1486 0.6589 0.3916 0.037 Uiso 1 1 calc R U . . .
C19 C 0.23952(19) 0.5909(2) 0.25036(14) 0.0300(4) Uani 1 1 d . . . . .
C34 C -0.0258(2) 0.5618(2) 0.18743(14) 0.0322(5) Uani 1 1 d . . . . .
C18 C 0.2879(2) 0.7009(2) 0.44020(13) 0.0302(4) Uani 1 1 d . . . . .
C7 C 0.5937(2) 0.7788(2) 0.45835(14) 0.0328(5) Uani 1 1 d . . . . .
C26 C 0.1988(2) 0.5474(2) 0.12711(14) 0.0320(5) Uani 1 1 d . . . . .
C5 C 0.4347(2) 0.7245(2) 0.57866(14) 0.0327(5) Uani 1 1 d . . . . .
C27 C 0.1205(2) 0.4889(2) 0.21039(14) 0.0327(5) Uani 1 1 d . . . . .
C20 C 0.3293(2) 0.7018(2) 0.09364(14) 0.0318(5) Uani 1 1 d . . . . .
C15 C 0.4286(2) 0.6449(2) 0.29317(15) 0.0371(5) Uani 1 1 d . . . . .
H15 H 0.4762 0.6268 0.2436 0.045 Uiso 1 1 calc R U . . .
C14 C 0.4851(2) 0.6784(2) 0.35266(15) 0.0363(5) Uani 1 1 d . . . . .
H14 H 0.5708 0.6809 0.3430 0.044 Uiso 1 1 calc R U . . .
C6 C 0.3108(2) 0.7118(2) 0.60702(15) 0.0367(5) Uani 1 1 d . . . . .
C28 C 0.1538(2) 0.3363(2) 0.23895(15) 0.0360(5) Uani 1 1 d . . . . .
C39 C -0.0884(2) 0.5337(2) 0.12703(15) 0.0404(5) Uani 1 1 d . . . . .
H39 H -0.0423 0.4679 0.1021 0.048 Uiso 1 1 calc R U . . .
C4 C 0.5196(2) 0.7144(2) 0.64333(15) 0.0391(5) Uani 1 1 d . . . . .
H4 H 0.6018 0.7239 0.6258 0.047 Uiso 1 1 calc R U . . .
C25 C 0.4273(2) 0.6535(3) 0.03896(16) 0.0430(5) Uani 1 1 d . . . . .
H25 H 0.4582 0.5623 0.0475 0.052 Uiso 1 1 calc R U . . .
C12 C 0.5896(2) 0.9097(2) 0.41510(17) 0.0438(6) Uani 1 1 d . . . . .
H12 H 0.5097 0.9778 0.4029 0.053 Uiso 1 1 calc R U . . .
C35 C -0.0964(2) 0.6605(3) 0.22341(17) 0.0450(6) Uani 1 1 d . . . . .
H35 H -0.0560 0.6807 0.2637 0.054 Uiso 1 1 calc R U . . .
C1 C 0.2775(3) 0.6816(3) 0.69880(16) 0.0470(6) Uani 1 1 d . . . . .
H1 H 0.1971 0.6681 0.7175 0.056 Uiso 1 1 calc R U . . .
C8 C 0.7120(2) 0.6775(2) 0.47559(17) 0.0448(6) Uani 1 1 d . . . . .
H8 H 0.7142 0.5888 0.5044 0.054 Uiso 1 1 calc R U . . .
C38 C -0.2186(2) 0.6029(3) 0.10396(16) 0.0456(6) Uani 1 1 d . . . . .
H38 H -0.2597 0.5831 0.0638 0.055 Uiso 1 1 calc R U . . .
C37 C -0.2883(2) 0.7012(3) 0.14001(17) 0.0478(6) Uani 1 1 d . . . . .
H37 H -0.3759 0.7479 0.1240 0.057 Uiso 1 1 calc R U . . .
C3 C 0.4826(3) 0.6903(3) 0.73374(16) 0.0484(6) Uani 1 1 d . . . . .
H3 H 0.5392 0.6868 0.7759 0.058 Uiso 1 1 calc R U . . .
C21 C 0.2862(2) 0.8364(2) 0.08315(18) 0.0480(6) Uani 1 1 d . . . . .
H21 H 0.2209 0.8685 0.1206 0.058 Uiso 1 1 calc R U . . .
C9 C 0.8277(2) 0.7083(3) 0.44984(18) 0.0528(6) Uani 1 1 d . . . . .
H9 H 0.9076 0.6401 0.4614 0.063 Uiso 1 1 calc R U . . .
C24 C 0.4796(3) 0.7415(3) -0.02880(17) 0.0554(7) Uani 1 1 d . . . . .
H24 H 0.5443 0.7096 -0.0667 0.066 Uiso 1 1 calc R U . . .
C10 C 0.8245(3) 0.8389(3) 0.40738(18) 0.0537(7) Uani 1 1 d . . . . .
H10 H 0.9023 0.8593 0.3906 0.064 Uiso 1 1 calc R U . . .
C36 C -0.2273(2) 0.7294(3) 0.19978(19) 0.0536(7) Uani 1 1 d . . . . .
H36 H -0.2740 0.7953 0.2246 0.064 Uiso 1 1 calc R U . . .
C2 C 0.3632(3) 0.6715(3) 0.76215(16) 0.0525(6) Uani 1 1 d . . . . .
H2 H 0.3406 0.6522 0.8234 0.063 Uiso 1 1 calc R U . . .
C29 C 0.2057(3) 0.2657(3) 0.1802(2) 0.0561(7) Uani 1 1 d . . . . .
H29 H 0.2210 0.3112 0.1199 0.067 Uiso 1 1 calc R U . . .
C11 C 0.7064(3) 0.9397(3) 0.3896(2) 0.0571(7) Uani 1 1 d . . . . .
H11 H 0.7045 1.0282 0.3604 0.068 Uiso 1 1 calc R U . . .
C23 C 0.4360(3) 0.8760(3) -0.04005(19) 0.0625(8) Uani 1 1 d . . . . .
H23 H 0.4707 0.9351 -0.0858 0.075 Uiso 1 1 calc R U . . .
C33 C 0.1283(3) 0.2665(3) 0.32805(18) 0.0584(7) Uani 1 1 d . . . . .
H33 H 0.0915 0.3128 0.3683 0.070 Uiso 1 1 calc R U . . .
C22 C 0.3406(3) 0.9231(3) 0.0167(2) 0.0633(8) Uani 1 1 d . . . . .
H22 H 0.3128 1.0137 0.0102 0.076 Uiso 1 1 calc R U . . .
C30 C 0.2353(3) 0.1275(3) 0.2101(3) 0.0757(9) Uani 1 1 d . . . . .
H30 H 0.2715 0.0809 0.1699 0.091 Uiso 1 1 calc R U . . .
C31 C 0.2117(4) 0.0595(3) 0.2981(3) 0.0806(10) Uani 1 1 d . . . . .
H31 H 0.2322 -0.0333 0.3181 0.097 Uiso 1 1 calc R U . . .
C32 C 0.1572(4) 0.1289(3) 0.3574(2) 0.0799(10) Uani 1 1 d . . . . .
H32 H 0.1398 0.0829 0.4172 0.096 Uiso 1 1 calc R U . . .
C40 C 0.0814(4) 0.8386(4) 0.8921(3) 0.1041(13) Uani 1 1 d . . . . .
H40A H 0.0614 0.7869 0.8602 0.125 Uiso 1 1 calc R U . . .
H40B H 0.1703 0.7928 0.9158 0.125 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
S001 C18 1.762(2) . ?
S001 C6 1.764(2) . ?
Cl1 C40 1.703(4) . ?
Cl2 C40 1.715(4) . ?
O1 C26 1.210(2) . ?
N1 C13 1.404(3) . ?
N1 C5 1.425(3) . ?
N1 C7 1.453(3) . ?
N3 C26 1.390(3) . ?
N3 C19 1.415(3) . ?
N3 C20 1.435(3) . ?
N2 C19 1.281(3) . ?
N2 C27 1.473(3) . ?
C16 C17 1.389(3) . ?
C16 C15 1.391(3) . ?
C16 C19 1.473(3) . ?
C13 C14 1.400(3) . ?
C13 C18 1.406(3) . ?
C17 C18 1.380(3) . ?
C17 H17 0.9300 . ?
C34 C35 1.384(3) . ?
C34 C39 1.392(3) . ?
C34 C27 1.536(3) . ?
C7 C12 1.372(3) . ?
C7 C8 1.379(3) . ?
C26 C27 1.541(3) . ?
C5 C4 1.389(3) . ?
C5 C6 1.401(3) . ?
C27 C28 1.534(3) . ?
C20 C21 1.379(3) . ?
C20 C25 1.379(3) . ?
C15 C14 1.378(3) . ?
C15 H15 0.9300 . ?
C14 H14 0.9300 . ?
C6 C1 1.391(3) . ?
C28 C29 1.377(3) . ?
C28 C33 1.388(3) . ?
C39 C38 1.381(3) . ?
C39 H39 0.9300 . ?
C4 C3 1.385(3) . ?
C4 H4 0.9300 . ?
C25 C24 1.386(4) . ?
C25 H25 0.9300 . ?
C12 C11 1.393(3) . ?
C12 H12 0.9300 . ?
C35 C36 1.388(3) . ?
C35 H35 0.9300 . ?
C1 C2 1.379(4) . ?
C1 H1 0.9300 . ?
C8 C9 1.386(3) . ?
C8 H8 0.9300 . ?
C38 C37 1.379(3) . ?
C38 H38 0.9300 . ?
C37 C36 1.374(4) . ?
C37 H37 0.9300 . ?
C3 C2 1.376(4) . ?
C3 H3 0.9300 . ?
C21 C22 1.381(4) . ?
C21 H21 0.9300 . ?
C9 C10 1.370(4) . ?
C9 H9 0.9300 . ?
C24 C23 1.376(4) . ?
C24 H24 0.9300 . ?
C10 C11 1.375(4) . ?
C10 H10 0.9300 . ?
C36 H36 0.9300 . ?
C2 H2 0.9300 . ?
C29 C30 1.386(4) . ?
C29 H29 0.9300 . ?
C11 H11 0.9300 . ?
C23 C22 1.381(4) . ?
C23 H23 0.9300 . ?
C33 C32 1.381(4) . ?
C33 H33 0.9300 . ?
C22 H22 0.9300 . ?
C30 C31 1.364(5) . ?
C30 H30 0.9300 . ?
C31 C32 1.378(5) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?

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
C18 S001 C6 99.83(10) . . ?
C13 N1 C5 121.75(17) . . ?
C13 N1 C7 117.96(16) . . ?
C5 N1 C7 117.56(16) . . ?
C26 N3 C19 107.84(16) . . ?
C26 N3 C20 121.50(16) . . ?
C19 N3 C20 129.48(16) . . ?
C19 N2 C27 108.37(16) . . ?
C17 C16 C15 118.16(18) . . ?
C17 C16 C19 117.85(18) . . ?
C15 C16 C19 123.72(18) . . ?
C14 C13 C18 117.35(18) . . ?
C14 C13 N1 121.48(18) . . ?
C18 C13 N1 121.14(18) . . ?
C18 C17 C16 121.35(19) . . ?
C18 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
N2 C19 N3 114.38(17) . . ?
N2 C19 C16 122.49(18) . . ?
N3 C19 C16 123.05(18) . . ?
C35 C34 C39 118.7(2) . . ?
C35 C34 C27 120.69(18) . . ?
C39 C34 C27 120.57(18) . . ?
C17 C18 C13 120.79(18) . . ?
C17 C18 S001 118.11(15) . . ?
C13 C18 S001 120.93(15) . . ?
C12 C7 C8 120.4(2) . . ?
C12 C7 N1 118.69(19) . . ?
C8 C7 N1 120.9(2) . . ?
O1 C26 N3 125.35(19) . . ?
O1 C26 C27 129.29(19) . . ?
N3 C26 C27 105.35(16) . . ?
C4 C5 C6 118.39(19) . . ?
C4 C5 N1 121.16(19) . . ?
C6 C5 N1 120.44(18) . . ?
N2 C27 C28 109.25(16) . . ?
N2 C27 C34 110.59(16) . . ?
C28 C27 C34 112.15(16) . . ?
N2 C27 C26 103.99(16) . . ?
C28 C27 C26 113.00(17) . . ?
C34 C27 C26 107.55(16) . . ?
C21 C20 C25 120.3(2) . . ?
C21 C20 N3 120.87(19) . . ?
C25 C20 N3 118.66(19) . . ?
C14 C15 C16 120.96(19) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C15 C14 C13 121.37(19) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C1 C6 C5 120.4(2) . . ?
C1 C6 S001 118.27(18) . . ?
C5 C6 S001 121.10(16) . . ?
C29 C28 C33 118.5(2) . . ?
C29 C28 C27 123.2(2) . . ?
C33 C28 C27 118.2(2) . . ?
C38 C39 C34 120.4(2) . . ?
C38 C39 H39 119.8 . . ?
C34 C39 H39 119.8 . . ?
C5 C4 C3 120.4(2) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C20 C25 C24 119.7(2) . . ?
C20 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C7 C12 C11 119.4(2) . . ?
C7 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C34 C35 C36 120.4(2) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C2 C1 C6 120.3(2) . . ?
C2 C1 H1 119.8 . . ?
C6 C1 H1 119.8 . . ?
C7 C8 C9 119.8(2) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C37 C38 C39 120.5(2) . . ?
C37 C38 H38 119.7 . . ?
C39 C38 H38 119.7 . . ?
C38 C37 C36 119.4(2) . . ?
C38 C37 H37 120.3 . . ?
C36 C37 H37 120.3 . . ?
C2 C3 C4 121.1(2) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C20 C21 C22 119.7(2) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
C10 C9 C8 120.1(2) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C23 C24 C25 120.1(2) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C9 C10 C11 120.1(2) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C37 C36 C35 120.5(2) . . ?
C37 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C1 C2 C3 119.3(2) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C28 C29 C30 120.8(3) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 H29 119.6 . . ?
C10 C11 C12 120.2(2) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C22 C23 C24 119.9(2) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C32 C33 C28 120.5(3) . . ?
C32 C33 H33 119.7 . . ?
C28 C33 H33 119.7 . . ?
C23 C22 C21 120.3(3) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C31 C30 C29 120.3(3) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C30 C31 C32 119.8(3) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
C31 C32 C33 120.1(3) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
Cl1 C40 Cl2 113.9(2) . . ?
Cl1 C40 H40A 108.8 . . ?
Cl2 C40 H40A 108.8 . . ?
Cl1 C40 H40B 108.8 . . ?
Cl2 C40 H40B 108.8 . . ?
H40A C40 H40B 107.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C13 C14 -151.8(2) . . . . ?
C7 N1 C13 C14 9.0(3) . . . . ?
C5 N1 C13 C18 30.3(3) . . . . ?
C7 N1 C13 C18 -168.90(18) . . . . ?
C15 C16 C17 C18 1.3(3) . . . . ?
C19 C16 C17 C18 175.71(19) . . . . ?
C27 N2 C19 N3 -1.3(2) . . . . ?
C27 N2 C19 C16 -178.19(18) . . . . ?
C26 N3 C19 N2 -0.6(2) . . . . ?
C20 N3 C19 N2 166.79(19) . . . . ?
C26 N3 C19 C16 176.27(18) . . . . ?
C20 N3 C19 C16 -16.3(3) . . . . ?
C17 C16 C19 N2 -30.0(3) . . . . ?
C15 C16 C19 N2 144.0(2) . . . . ?
C17 C16 C19 N3 153.30(19) . . . . ?
C15 C16 C19 N3 -32.6(3) . . . . ?
C16 C17 C18 C13 -1.1(3) . . . . ?
C16 C17 C18 S001 174.26(16) . . . . ?
C14 C13 C18 C17 -0.2(3) . . . . ?
N1 C13 C18 C17 177.84(19) . . . . ?
C14 C13 C18 S001 -175.43(16) . . . . ?
N1 C13 C18 S001 2.6(3) . . . . ?
C6 S001 C18 C17 155.57(17) . . . . ?
C6 S001 C18 C13 -29.04(19) . . . . ?
C13 N1 C7 C12 97.3(2) . . . . ?
C5 N1 C7 C12 -101.1(2) . . . . ?
C13 N1 C7 C8 -82.6(3) . . . . ?
C5 N1 C7 C8 79.0(3) . . . . ?
C19 N3 C26 O1 -178.8(2) . . . . ?
C20 N3 C26 O1 12.6(3) . . . . ?
C19 N3 C26 C27 2.1(2) . . . . ?
C20 N3 C26 C27 -166.52(17) . . . . ?
C13 N1 C5 C4 154.1(2) . . . . ?
C7 N1 C5 C4 -6.8(3) . . . . ?
C13 N1 C5 C6 -27.0(3) . . . . ?
C7 N1 C5 C6 172.13(19) . . . . ?
C19 N2 C27 C28 123.34(19) . . . . ?
C19 N2 C27 C34 -112.75(19) . . . . ?
C19 N2 C27 C26 2.4(2) . . . . ?
C35 C34 C27 N2 9.7(3) . . . . ?
C39 C34 C27 N2 -173.00(18) . . . . ?
C35 C34 C27 C28 131.9(2) . . . . ?
C39 C34 C27 C28 -50.8(3) . . . . ?
C35 C34 C27 C26 -103.3(2) . . . . ?
C39 C34 C27 C26 74.1(2) . . . . ?
O1 C26 C27 N2 178.2(2) . . . . ?
N3 C26 C27 N2 -2.8(2) . . . . ?
O1 C26 C27 C28 59.8(3) . . . . ?
N3 C26 C27 C28 -121.11(18) . . . . ?
O1 C26 C27 C34 -64.5(3) . . . . ?
N3 C26 C27 C34 114.56(17) . . . . ?
C26 N3 C20 C21 114.1(2) . . . . ?
C19 N3 C20 C21 -51.8(3) . . . . ?
C26 N3 C20 C25 -61.5(3) . . . . ?
C19 N3 C20 C25 132.6(2) . . . . ?
C17 C16 C15 C14 -0.2(3) . . . . ?
C19 C16 C15 C14 -174.2(2) . . . . ?
C16 C15 C14 C13 -1.1(3) . . . . ?
C18 C13 C14 C15 1.3(3) . . . . ?
N1 C13 C14 C15 -176.7(2) . . . . ?
C4 C5 C6 C1 -3.9(3) . . . . ?
N1 C5 C6 C1 177.1(2) . . . . ?
C4 C5 C6 S001 170.26(16) . . . . ?
N1 C5 C6 S001 -8.7(3) . . . . ?
C18 S001 C6 C1 -153.63(19) . . . . ?
C18 S001 C6 C5 32.0(2) . . . . ?
N2 C27 C28 C29 -138.8(2) . . . . ?
C34 C27 C28 C29 98.2(3) . . . . ?
C26 C27 C28 C29 -23.6(3) . . . . ?
N2 C27 C28 C33 42.2(3) . . . . ?
C34 C27 C28 C33 -80.7(3) . . . . ?
C26 C27 C28 C33 157.5(2) . . . . ?
C35 C34 C39 C38 -0.2(3) . . . . ?
C27 C34 C39 C38 -177.6(2) . . . . ?
C6 C5 C4 C3 1.0(3) . . . . ?
N1 C5 C4 C3 179.9(2) . . . . ?
C21 C20 C25 C24 -2.1(3) . . . . ?
N3 C20 C25 C24 173.5(2) . . . . ?
C8 C7 C12 C11 -0.7(4) . . . . ?
N1 C7 C12 C11 179.4(2) . . . . ?
C39 C34 C35 C36 0.2(4) . . . . ?
C27 C34 C35 C36 177.6(2) . . . . ?
C5 C6 C1 C2 3.8(4) . . . . ?
S001 C6 C1 C2 -170.5(2) . . . . ?
C12 C7 C8 C9 0.6(3) . . . . ?
N1 C7 C8 C9 -179.5(2) . . . . ?
C34 C39 C38 C37 0.3(4) . . . . ?
C39 C38 C37 C36 -0.4(4) . . . . ?
C5 C4 C3 C2 2.2(4) . . . . ?
C25 C20 C21 C22 0.8(4) . . . . ?
N3 C20 C21 C22 -174.7(2) . . . . ?
C7 C8 C9 C10 0.0(4) . . . . ?
C20 C25 C24 C23 1.5(4) . . . . ?
C8 C9 C10 C11 -0.5(4) . . . . ?
C38 C37 C36 C35 0.4(4) . . . . ?
C34 C35 C36 C37 -0.3(4) . . . . ?
C6 C1 C2 C3 -0.7(4) . . . . ?
C4 C3 C2 C1 -2.3(4) . . . . ?
C33 C28 C29 C30 -1.8(4) . . . . ?
C27 C28 C29 C30 179.2(3) . . . . ?
C9 C10 C11 C12 0.4(4) . . . . ?
C7 C12 C11 C10 0.2(4) . . . . ?
C25 C24 C23 C22 0.4(4) . . . . ?
C29 C28 C33 C32 1.4(4) . . . . ?
C27 C28 C33 C32 -179.6(3) . . . . ?
C24 C23 C22 C21 -1.7(4) . . . . ?
C20 C21 C22 C23 1.1(4) . . . . ?
C28 C29 C30 C31 0.9(5) . . . . ?
C29 C30 C31 C32 0.5(6) . . . . ?
C30 C31 C32 C33 -0.9(6) . . . . ?
C28 C33 C32 C31 0.0(5) . . . . ?

_refine_diff_density_max         0.399
_refine_diff_density_min         -0.585
_refine_diff_density_rms         0.049



####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 2309557'
loop_
_audit_author_name
_audit_author_address
PTZ-DYZ
;zhejiang university of technology
China
;
_audit_update_record             
;
2023-11-22 deposited with the CCDC.	2024-01-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H27 N3 O S'
_chemical_formula_weight         585.70

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/c  '

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

_cell_length_a                   17.993(6)
_cell_length_b                   17.184(5)
_cell_length_c                   9.741(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.718(6)
_cell_angle_gamma                90.00
_cell_volume                     2926.1(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1283
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      19.16

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1224
_exptl_absorpt_coefficient_mu    0.149
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9595
_exptl_absorpt_correction_T_max  0.9708
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14689
_diffrn_reflns_av_R_equivalents  0.0737
_diffrn_reflns_av_sigmaI/netI    0.0971
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.37
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5161
_reflns_number_gt                2820
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0300P)²+0.1000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0052(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5161
_refine_ls_number_parameters     398
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1125
_refine_ls_R_factor_gt           0.0537
_refine_ls_wR_factor_ref         0.1282
_refine_ls_wR_factor_gt          0.1107
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.95778(9) 0.04478(10) 0.3291(2) 0.0502(5) Uani 1 1 d . . .
S1 S 0.38764(4) 0.30856(6) 0.55043(11) 0.0816(4) Uani 1 1 d . . .
N1 N 0.51868(11) 0.22539(12) 0.4687(2) 0.0463(6) Uani 1 1 d . . .
N2 N 0.84719(10) 0.09304(11) 0.3758(2) 0.0404(6) Uani 1 1 d . . .
N3 N 0.75689(10) 0.01428(12) 0.2473(2) 0.0399(5) Uani 1 1 d . . .
C1 C 0.39121(15) 0.20959(18) 0.5110(3) 0.0585(8) Uani 1 1 d . . .
C2 C 0.45505(14) 0.17791(17) 0.4753(3) 0.0472(7) Uani 1 1 d . . .
C3 C 0.45470(15) 0.09882(17) 0.4512(3) 0.0580(8) Uani 1 1 d . . .
H3A H 0.4958 0.0760 0.4241 0.070 Uiso 1 1 calc R . .
C4 C 0.39451(18) 0.0533(2) 0.4668(4) 0.0715(10) Uani 1 1 d . . .
H4A H 0.3962 -0.0001 0.4524 0.086 Uiso 1 1 calc R . .
C5 C 0.33299(18) 0.0845(2) 0.5024(4) 0.0772(10) Uani 1 1 d . . .
H5A H 0.2925 0.0532 0.5126 0.093 Uiso 1 1 calc R . .
C6 C 0.33129(16) 0.1626(2) 0.5233(3) 0.0749(10) Uani 1 1 d . . .
H6A H 0.2887 0.1847 0.5464 0.090 Uiso 1 1 calc R . .
C7 C 0.50820(16) 0.30348(17) 0.4241(3) 0.0504(7) Uani 1 1 d . . .
C8 C 0.44568(16) 0.34563(19) 0.4467(3) 0.0641(9) Uani 1 1 d . . .
C9 C 0.4338(2) 0.4197(2) 0.3947(5) 0.0894(12) Uani 1 1 d . . .
H9A H 0.3896 0.4460 0.4011 0.107 Uiso 1 1 calc R . .
C10 C 0.4853(3) 0.4559(2) 0.3336(4) 0.0981(13) Uani 1 1 d . . .
H10A H 0.4766 0.5067 0.3011 0.118 Uiso 1 1 calc R . .
C11 C 0.5495(2) 0.4173(2) 0.3204(4) 0.0846(11) Uani 1 1 d . . .
H11A H 0.5857 0.4423 0.2818 0.101 Uiso 1 1 calc R . .
C12 C 0.56024(18) 0.34136(18) 0.3644(3) 0.0639(9) Uani 1 1 d . . .
H12A H 0.6036 0.3149 0.3537 0.077 Uiso 1 1 calc R . .
C13 C 0.58301(13) 0.18679(14) 0.4355(3) 0.0400(6) Uani 1 1 d . . .
C14 C 0.57957(14) 0.16339(15) 0.2991(3) 0.0470(7) Uani 1 1 d . . .
H14A H 0.5352 0.1720 0.2291 0.056 Uiso 1 1 calc R . .
C15 C 0.64109(13) 0.12741(14) 0.2655(3) 0.0460(7) Uani 1 1 d . . .
H15A H 0.6381 0.1109 0.1734 0.055 Uiso 1 1 calc R . .
C16 C 0.70780(13) 0.11583(13) 0.3693(3) 0.0361(6) Uani 1 1 d . . .
C17 C 0.71111(13) 0.14117(15) 0.5040(3) 0.0447(7) Uani 1 1 d . . .
H17A H 0.7561 0.1346 0.5735 0.054 Uiso 1 1 calc R . .
C18 C 0.64910(13) 0.17615(14) 0.5385(3) 0.0442(7) Uani 1 1 d . . .
H18A H 0.6519 0.1924 0.6307 0.053 Uiso 1 1 calc R . .
C19 C 0.76941(13) 0.07317(14) 0.3282(3) 0.0369(6) Uani 1 1 d . . .
C20 C 0.88943(14) 0.04188(14) 0.3171(3) 0.0388(6) Uani 1 1 d . . .
C21 C 0.83125(12) -0.01523(13) 0.2320(3) 0.0364(6) Uani 1 1 d . . .
C22 C 0.87872(14) 0.15932(16) 0.4584(3) 0.0466(7) Uani 1 1 d . . .
C23 C 0.85733(18) 0.23239(19) 0.4120(4) 0.0687(9) Uani 1 1 d . . .
H23A H 0.8225 0.2402 0.3259 0.082 Uiso 1 1 calc R . .
C24 C 0.8890(2) 0.2957(2) 0.4966(5) 0.0870(13) Uani 1 1 d . . .
H24A H 0.8752 0.3463 0.4672 0.104 Uiso 1 1 calc R . .
C25 C 0.9397(2) 0.2830(3) 0.6212(6) 0.0896(13) Uani 1 1 d . . .
H25A H 0.9603 0.3252 0.6770 0.107 Uiso 1 1 calc R . .
C26 C 0.96098(19) 0.2103(3) 0.6664(4) 0.0845(11) Uani 1 1 d . . .
H26A H 0.9959 0.2027 0.7524 0.101 Uiso 1 1 calc R . .
C27 C 0.93075(16) 0.14790(18) 0.5846(4) 0.0628(9) Uani 1 1 d . . .
H27A H 0.9455 0.0977 0.6147 0.075 Uiso 1 1 calc R . .
C28 C 0.84224(13) -0.09592(15) 0.2994(3) 0.0402(7) Uani 1 1 d . . .
C29 C 0.80529(16) -0.15846(16) 0.2245(3) 0.0559(8) Uani 1 1 d . . .
H29A H 0.7757 -0.1514 0.1332 0.067 Uiso 1 1 calc R . .
C30 C 0.8121(2) -0.23118(18) 0.2846(4) 0.0700(10) Uani 1 1 d . . .
H30A H 0.7875 -0.2732 0.2331 0.084 Uiso 1 1 calc R . .
C31 C 0.85451(19) -0.24251(19) 0.4184(5) 0.0712(10) Uani 1 1 d . . .
H31A H 0.8592 -0.2920 0.4583 0.085 Uiso 1 1 calc R . .
C32 C 0.88988(17) -0.1807(2) 0.4933(4) 0.0682(9) Uani 1 1 d . . .
H32A H 0.9181 -0.1879 0.5856 0.082 Uiso 1 1 calc R . .
C33 C 0.88446(15) -0.10792(17) 0.4342(3) 0.0531(8) Uani 1 1 d . . .
H33A H 0.9097 -0.0663 0.4862 0.064 Uiso 1 1 calc R . .
C34 C 0.83495(14) -0.01616(14) 0.0788(3) 0.0402(7) Uani 1 1 d . . .
C35 C 0.90047(16) -0.03877(15) 0.0413(3) 0.0537(8) Uani 1 1 d . . .
H35A H 0.9433 -0.0528 0.1110 0.064 Uiso 1 1 calc R . .
C36 C 0.90370(19) -0.04091(18) -0.0985(4) 0.0673(9) Uani 1 1 d . . .
H36A H 0.9486 -0.0561 -0.1222 0.081 Uiso 1 1 calc R . .
C37 C 0.8420(2) -0.0210(2) -0.2015(4) 0.0851(11) Uani 1 1 d . . .
H37A H 0.8441 -0.0227 -0.2959 0.102 Uiso 1 1 calc R . .
C38 C 0.7769(2) 0.0014(2) -0.1652(4) 0.0987(13) Uani 1 1 d . . .
H38A H 0.7341 0.0148 -0.2356 0.118 Uiso 1 1 calc R . .
C39 C 0.77317(17) 0.0044(2) -0.0271(4) 0.0725(10) Uani 1 1 d . . .
H39A H 0.7282 0.0206 -0.0045 0.087 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
O1 C20 1.209(3) . ?
S1 C8 1.737(4) . ?
S1 C1 1.748(3) . ?
N1 C7 1.409(3) . ?
N1 C2 1.420(3) . ?
N1 C13 1.436(3) . ?
N2 C20 1.372(3) . ?
N2 C19 1.408(3) . ?
N2 C22 1.432(3) . ?
N3 C19 1.270(3) . ?
N3 C21 1.471(3) . ?
C1 C6 1.375(4) . ?
C1 C2 1.388(3) . ?
C2 C3 1.379(4) . ?
C3 C4 1.373(4) . ?
C3 H3A 0.9300 . ?
C4 C5 1.348(4) . ?
C4 H4A 0.9300 . ?
C5 C6 1.357(4) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 C12 1.378(4) . ?
C7 C8 1.398(4) . ?
C8 C9 1.368(5) . ?
C9 C10 1.364(5) . ?
C9 H9A 0.9300 . ?
C10 C11 1.364(5) . ?
C10 H10A 0.9300 . ?
C11 C12 1.374(4) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C13 C18 1.375(3) . ?
C13 C14 1.375(3) . ?
C14 C15 1.373(3) . ?
C14 H14A 0.9300 . ?
C15 C16 1.388(3) . ?
C15 H15A 0.9300 . ?
C16 C17 1.371(3) . ?
C16 C19 1.462(3) . ?
C17 C18 1.377(3) . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9300 . ?
C20 C21 1.528(3) . ?
C21 C34 1.509(4) . ?
C21 C28 1.527(3) . ?
C22 C23 1.359(4) . ?
C22 C27 1.371(4) . ?
C23 C24 1.402(5) . ?
C23 H23A 0.9300 . ?
C24 C25 1.352(5) . ?
C24 H24A 0.9300 . ?
C25 C26 1.349(5) . ?
C25 H25A 0.9300 . ?
C26 C27 1.369(4) . ?
C26 H26A 0.9300 . ?
C27 H27A 0.9300 . ?
C28 C33 1.368(4) . ?
C28 C29 1.378(3) . ?
C29 C30 1.373(4) . ?
C29 H29A 0.9300 . ?
C30 C31 1.359(5) . ?
C30 H30A 0.9300 . ?
C31 C32 1.358(4) . ?
C31 H31A 0.9300 . ?
C32 C33 1.371(4) . ?
C32 H32A 0.9300 . ?
C33 H33A 0.9300 . ?
C34 C35 1.371(3) . ?
C34 C39 1.372(4) . ?
C35 C36 1.377(4) . ?
C35 H35A 0.9300 . ?
C36 C37 1.353(4) . ?
C36 H36A 0.9300 . ?
C37 C38 1.357(4) . ?
C37 H37A 0.9300 . ?
C38 C39 1.364(4) . ?
C38 H38A 0.9300 . ?
C39 H39A 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
C8 S1 C1 99.82(14) . . ?
C7 N1 C2 120.7(2) . . ?
C7 N1 C13 115.2(2) . . ?
C2 N1 C13 116.5(2) . . ?
C20 N2 C19 108.2(2) . . ?
C20 N2 C22 123.99(19) . . ?
C19 N2 C22 127.5(2) . . ?
C19 N3 C21 107.81(19) . . ?
C6 C1 C2 120.3(3) . . ?
C6 C1 S1 118.8(2) . . ?
C2 C1 S1 120.8(2) . . ?
C3 C2 C1 117.3(3) . . ?
C3 C2 N1 122.0(2) . . ?
C1 C2 N1 120.7(3) . . ?
C4 C3 C2 121.0(3) . . ?
C4 C3 H3A 119.5 . . ?
C2 C3 H3A 119.5 . . ?
C5 C4 C3 121.3(3) . . ?
C5 C4 H4A 119.4 . . ?
C3 C4 H4A 119.4 . . ?
C4 C5 C6 118.7(3) . . ?
C4 C5 H5A 120.6 . . ?
C6 C5 H5A 120.6 . . ?
C5 C6 C1 121.4(3) . . ?
C5 C6 H6A 119.3 . . ?
C1 C6 H6A 119.3 . . ?
C12 C7 C8 118.3(3) . . ?
C12 C7 N1 121.7(2) . . ?
C8 C7 N1 119.9(3) . . ?
C9 C8 C7 119.0(3) . . ?
C9 C8 S1 119.6(3) . . ?
C7 C8 S1 121.2(3) . . ?
C10 C9 C8 121.5(3) . . ?
C10 C9 H9A 119.3 . . ?
C8 C9 H9A 119.3 . . ?
C9 C10 C11 119.9(4) . . ?
C9 C10 H10A 120.0 . . ?
C11 C10 H10A 120.0 . . ?
C10 C11 C12 119.4(4) . . ?
C10 C11 H11A 120.3 . . ?
C12 C11 H11A 120.3 . . ?
C11 C12 C7 121.4(3) . . ?
C11 C12 H12A 119.3 . . ?
C7 C12 H12A 119.3 . . ?
C18 C13 C14 120.0(2) . . ?
C18 C13 N1 120.0(2) . . ?
C14 C13 N1 119.9(2) . . ?
C15 C14 C13 120.5(2) . . ?
C15 C14 H14A 119.8 . . ?
C13 C14 H14A 119.8 . . ?
C14 C15 C16 119.8(3) . . ?
C14 C15 H15A 120.1 . . ?
C16 C15 H15A 120.1 . . ?
C17 C16 C15 119.0(2) . . ?
C17 C16 C19 123.9(2) . . ?
C15 C16 C19 117.0(2) . . ?
C16 C17 C18 121.2(2) . . ?
C16 C17 H17A 119.4 . . ?
C18 C17 H17A 119.4 . . ?
C13 C18 C17 119.4(3) . . ?
C13 C18 H18A 120.3 . . ?
C17 C18 H18A 120.3 . . ?
N3 C19 N2 114.4(2) . . ?
N3 C19 C16 122.4(2) . . ?
N2 C19 C16 123.2(2) . . ?
O1 C20 N2 125.8(2) . . ?
O1 C20 C21 129.0(2) . . ?
N2 C20 C21 105.2(2) . . ?
N3 C21 C34 111.0(2) . . ?
N3 C21 C28 107.30(18) . . ?
C34 C21 C28 112.6(2) . . ?
N3 C21 C20 104.25(19) . . ?
C34 C21 C20 111.0(2) . . ?
C28 C21 C20 110.4(2) . . ?
C23 C22 C27 120.7(3) . . ?
C23 C22 N2 120.3(3) . . ?
C27 C22 N2 119.0(3) . . ?
C22 C23 C24 118.5(4) . . ?
C22 C23 H23A 120.7 . . ?
C24 C23 H23A 120.7 . . ?
C25 C24 C23 119.7(4) . . ?
C25 C24 H24A 120.2 . . ?
C23 C24 H24A 120.2 . . ?
C26 C25 C24 121.5(4) . . ?
C26 C25 H25A 119.2 . . ?
C24 C25 H25A 119.3 . . ?
C25 C26 C27 119.5(4) . . ?
C25 C26 H26A 120.3 . . ?
C27 C26 H26A 120.3 . . ?
C26 C27 C22 120.1(3) . . ?
C26 C27 H27A 119.9 . . ?
C22 C27 H27A 119.9 . . ?
C33 C28 C29 118.6(3) . . ?
C33 C28 C21 122.4(2) . . ?
C29 C28 C21 118.9(3) . . ?
C30 C29 C28 120.1(3) . . ?
C30 C29 H29A 120.0 . . ?
C28 C29 H29A 120.0 . . ?
C31 C30 C29 120.8(3) . . ?
C31 C30 H30A 119.6 . . ?
C29 C30 H30A 119.6 . . ?
C32 C31 C30 119.2(3) . . ?
C32 C31 H31A 120.4 . . ?
C30 C31 H31A 120.4 . . ?
C31 C32 C33 120.7(3) . . ?
C31 C32 H32A 119.7 . . ?
C33 C32 H32A 119.7 . . ?
C28 C33 C32 120.6(3) . . ?
C28 C33 H33A 119.7 . . ?
C32 C33 H33A 119.7 . . ?
C35 C34 C39 117.8(3) . . ?
C35 C34 C21 120.6(2) . . ?
C39 C34 C21 121.6(2) . . ?
C34 C35 C36 120.8(3) . . ?
C34 C35 H35A 119.6 . . ?
C36 C35 H35A 119.6 . . ?
C37 C36 C35 120.5(3) . . ?
C37 C36 H36A 119.8 . . ?
C35 C36 H36A 119.8 . . ?
C36 C37 C38 119.1(3) . . ?
C36 C37 H37A 120.5 . . ?
C38 C37 H37A 120.5 . . ?
C37 C38 C39 121.0(3) . . ?
C37 C38 H38A 119.5 . . ?
C39 C38 H38A 119.5 . . ?
C38 C39 C34 120.8(3) . . ?
C38 C39 H39A 119.6 . . ?
C34 C39 H39A 119.6 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.213
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.043
####################################################################### 
# 
# 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_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2309568'
loop_
_audit_author_name
_audit_author_address
p-PTZ-PIM
;zhejiang university of technology
China
;
_audit_update_record             
;
2023-11-22 deposited with the CCDC.	2024-01-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H27 N3 S'
_chemical_formula_weight         569.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   10.141(4)
_cell_length_b                   10.944(4)
_cell_length_c                   15.802(6)
_cell_angle_alpha                90.812(5)
_cell_angle_beta                 103.552(5)
_cell_angle_gamma                114.740(4)
_cell_volume                     1535.9(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3881
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      27.59

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_F_000             596
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.138
_shelx_estimated_absorpt_T_min   0.965
_shelx_estimated_absorpt_T_max   0.984
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9941
_diffrn_reflns_av_unetI/netI     0.0904
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.336
_diffrn_reflns_theta_max         24.992
_diffrn_reflns_theta_full        24.992
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 0.969
_reflns_number_total             5234
_reflns_number_gt                3416
_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0605P)²+4.9075P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5234
_refine_ls_number_parameters     388
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1725
_refine_ls_R_factor_gt           0.1296
_refine_ls_wR_factor_ref         0.3013
_refine_ls_wR_factor_gt          0.2918
_refine_ls_goodness_of_fit_ref   1.372
_refine_ls_restrained_S_all      1.372
_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
S1 S 0.4756(2) 0.21692(19) 0.84932(13) 0.0546(6) Uani 1 1 d . . . . .
N3 N 0.3279(6) 0.5682(5) 0.5440(3) 0.0314(13) Uani 1 1 d . . . . .
N2 N 0.2759(6) 0.3479(5) 0.5422(4) 0.0377(14) Uani 1 1 d . . . . .
N1 N 0.7089(6) 0.5028(6) 0.9398(4) 0.0407(15) Uani 1 1 d . . . . .
C27 C 0.1765(7) 0.5775(6) 0.3937(4) 0.0297(15) Uani 1 1 d . . . . .
C26 C 0.2315(7) 0.5025(7) 0.4609(4) 0.0326(16) Uani 1 1 d . . . . .
C13 C 0.6186(7) 0.4982(6) 0.8547(4) 0.0337(16) Uani 1 1 d . . . . .
C17 C 0.4160(7) 0.3709(7) 0.7250(4) 0.0370(17) Uani 1 1 d . . . . .
H17 H 0.3380 0.2886 0.6964 0.044 Uiso 1 1 calc R U . . .
C20 C 0.3861(7) 0.7124(7) 0.5741(4) 0.0329(16) Uani 1 1 d . . . . .
C7 C 0.8395(7) 0.6316(7) 0.9775(4) 0.0356(17) Uani 1 1 d . . . . .
C34 C 0.1053(7) 0.2486(7) 0.3935(4) 0.0367(16) Uani 1 1 d . . . . .
C19 C 0.3501(7) 0.4677(7) 0.5905(4) 0.0350(16) Uani 1 1 d . . . . .
C16 C 0.4425(7) 0.4868(7) 0.6824(4) 0.0332(16) Uani 1 1 d . . . . .
C5 C 0.6564(8) 0.4026(8) 0.9975(5) 0.0409(18) Uani 1 1 d . . . . .
C18 C 0.5025(7) 0.3743(7) 0.8089(4) 0.0357(17) Uani 1 1 d . . . . .
C33 C 0.2014(7) 0.3676(7) 0.4618(4) 0.0343(16) Uani 1 1 d . . . . .
C6 C 0.5457(7) 0.2709(7) 0.9646(5) 0.0401(18) Uani 1 1 d . . . . .
C8 C 0.9781(8) 0.6504(7) 0.9665(5) 0.0439(18) Uani 1 1 d . . . . .
H8 H 0.9869 0.5824 0.9357 0.053 Uiso 1 1 calc R U . . .
C21 C 0.5181(9) 0.8028(8) 0.5582(5) 0.052(2) Uani 1 1 d . . . . .
H21 H 0.5688 0.7738 0.5267 0.063 Uiso 1 1 calc R U . . .
C15 C 0.5604(8) 0.6086(7) 0.7276(4) 0.0433(19) Uani 1 1 d . . . . .
H15 H 0.5832 0.6874 0.7009 0.052 Uiso 1 1 calc R U . . .
C1 C 0.4971(9) 0.1746(8) 1.0202(6) 0.055(2) Uani 1 1 d . . . . .
H1 H 0.4213 0.0885 0.9971 0.066 Uiso 1 1 calc R U . . .
C28 C 0.0564(8) 0.6059(7) 0.3973(5) 0.048(2) Uani 1 1 d . . . . .
H28 H 0.0135 0.5835 0.4441 0.058 Uiso 1 1 calc R U . . .
C14 C 0.6446(8) 0.6134(7) 0.8128(4) 0.0433(18) Uani 1 1 d . . . . .
H14 H 0.7202 0.6963 0.8420 0.052 Uiso 1 1 calc R U . . .
C12 C 0.8258(9) 0.7333(8) 1.0230(5) 0.048(2) Uani 1 1 d . . . . .
H12 H 0.7326 0.7210 1.0299 0.058 Uiso 1 1 calc R U . . .
C11 C 0.9534(12) 0.8543(8) 1.0580(5) 0.062(2) Uani 1 1 d . . . . .
H11 H 0.9454 0.9230 1.0885 0.074 Uiso 1 1 calc R U . . .
C32 C 0.2377(9) 0.6138(8) 0.3227(5) 0.052(2) Uani 1 1 d . . . . .
H32 H 0.3183 0.5960 0.3189 0.063 Uiso 1 1 calc R U . . .
C4 C 0.7186(9) 0.4336(8) 1.0888(5) 0.054(2) Uani 1 1 d . . . . .
H4 H 0.7916 0.5205 1.1126 0.065 Uiso 1 1 calc R U . . .
C25 C 0.3065(9) 0.7537(8) 0.6181(5) 0.053(2) Uani 1 1 d . . . . .
H25 H 0.2162 0.6914 0.6270 0.063 Uiso 1 1 calc R U . . .
C10 C 1.0916(11) 0.8724(8) 1.0476(5) 0.062(3) Uani 1 1 d . . . . .
H10 H 1.1766 0.9531 1.0714 0.075 Uiso 1 1 calc R U . . .
C35 C 0.0471(10) 0.2566(8) 0.3062(5) 0.061(2) Uani 1 1 d . . . . .
H35 H 0.0663 0.3412 0.2876 0.073 Uiso 1 1 calc R U . . .
C30 C 0.0623(9) 0.7018(8) 0.2625(5) 0.059(2) Uani 1 1 d . . . . .
H30 H 0.0238 0.7432 0.2187 0.070 Uiso 1 1 calc R U . . .
C9 C 1.1038(9) 0.7719(9) 1.0022(6) 0.063(2) Uani 1 1 d . . . . .
H9 H 1.1971 0.7849 0.9951 0.075 Uiso 1 1 calc R U . . .
C31 C 0.1809(11) 0.6760(9) 0.2573(5) 0.063(2) Uani 1 1 d . . . . .
H31 H 0.2234 0.6998 0.2104 0.076 Uiso 1 1 calc R U . . .
C29 C -0.0003(9) 0.6676(9) 0.3311(6) 0.066(3) Uani 1 1 d . . . . .
H29 H -0.0812 0.6855 0.3339 0.079 Uiso 1 1 calc R U . . .
C39 C 0.0707(11) 0.1187(8) 0.4171(6) 0.074(3) Uani 1 1 d . . . . .
H39 H 0.1069 0.1092 0.4752 0.088 Uiso 1 1 calc R U . . .
C3 C 0.6720(11) 0.3352(10) 1.1436(6) 0.069(3) Uani 1 1 d . . . . .
H3 H 0.7162 0.3567 1.2037 0.083 Uiso 1 1 calc R U . . .
C2 C 0.5611(11) 0.2060(11) 1.1105(6) 0.071(3) Uani 1 1 d . . . . .
H2 H 0.5298 0.1411 1.1479 0.086 Uiso 1 1 calc R U . . .
C37 C -0.0717(10) 0.0135(9) 0.2716(6) 0.074(3) Uani 1 1 d . . . . .
H37 H -0.1311 -0.0641 0.2314 0.088 Uiso 1 1 calc R U . . .
C23 C 0.4965(15) 0.9823(9) 0.6348(7) 0.086(3) Uani 1 1 d . . . . .
H23 H 0.5338 1.0736 0.6554 0.103 Uiso 1 1 calc R U . . .
C22 C 0.5744(11) 0.9403(9) 0.5909(7) 0.077(3) Uani 1 1 d . . . . .
H22 H 0.6651 1.0030 0.5825 0.092 Uiso 1 1 calc R U . . .
C36 C -0.0399(11) 0.1394(10) 0.2456(5) 0.077(3) Uani 1 1 d . . . . .
H36 H -0.0765 0.1471 0.1872 0.092 Uiso 1 1 calc R U . . .
C24 C 0.3644(13) 0.8911(10) 0.6489(6) 0.081(3) Uani 1 1 d . . . . .
H24 H 0.3127 0.9208 0.6792 0.097 Uiso 1 1 calc R U . . .
C38 C -0.0153(12) 0.0036(9) 0.3571(7) 0.092(4) Uani 1 1 d . . . . .
H38 H -0.0349 -0.0814 0.3751 0.110 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C18 1.780(6) . ?
S1 C6 1.785(7) . ?
N3 C19 1.398(8) . ?
N3 C26 1.407(8) . ?
N3 C20 1.460(8) . ?
N2 C19 1.322(8) . ?
N2 C33 1.387(8) . ?
N1 C13 1.425(8) . ?
N1 C5 1.443(9) . ?
N1 C7 1.463(9) . ?
C27 C28 1.390(9) . ?
C27 C32 1.390(9) . ?
C27 C26 1.497(8) . ?
C26 C33 1.377(9) . ?
C13 C14 1.388(9) . ?
C13 C18 1.410(9) . ?
C17 C18 1.398(9) . ?
C17 C16 1.399(9) . ?
C17 H17 0.9300 . ?
C20 C21 1.375(10) . ?
C20 C25 1.377(10) . ?
C7 C8 1.387(9) . ?
C7 C12 1.388(10) . ?
C34 C35 1.388(10) . ?
C34 C39 1.394(10) . ?
C34 C33 1.489(9) . ?
C19 C16 1.490(9) . ?
C16 C15 1.398(9) . ?
C5 C6 1.400(10) . ?
C5 C4 1.405(10) . ?
C6 C1 1.386(10) . ?
C8 C9 1.391(11) . ?
C8 H8 0.9300 . ?
C21 C22 1.406(12) . ?
C21 H21 0.9300 . ?
C15 C14 1.401(9) . ?
C15 H15 0.9300 . ?
C1 C2 1.393(12) . ?
C1 H1 0.9300 . ?
C28 C29 1.394(10) . ?
C28 H28 0.9300 . ?
C14 H14 0.9300 . ?
C12 C11 1.394(12) . ?
C12 H12 0.9300 . ?
C11 C10 1.382(12) . ?
C11 H11 0.9300 . ?
C32 C31 1.390(10) . ?
C32 H32 0.9300 . ?
C4 C3 1.387(11) . ?
C4 H4 0.9300 . ?
C25 C24 1.397(11) . ?
C25 H25 0.9300 . ?
C10 C9 1.369(12) . ?
C10 H10 0.9300 . ?
C35 C36 1.401(11) . ?
C35 H35 0.9300 . ?
C30 C29 1.362(12) . ?
C30 C31 1.365(12) . ?
C30 H30 0.9300 . ?
C9 H9 0.9300 . ?
C31 H31 0.9300 . ?
C29 H29 0.9300 . ?
C39 C38 1.380(11) . ?
C39 H39 0.9300 . ?
C3 C2 1.382(13) . ?
C3 H3 0.9300 . ?
C2 H2 0.9300 . ?
C37 C38 1.364(13) . ?
C37 C36 1.369(13) . ?
C37 H37 0.9300 . ?
C23 C24 1.366(14) . ?
C23 C22 1.368(14) . ?
C23 H23 0.9300 . ?
C22 H22 0.9300 . ?
C36 H36 0.9300 . ?
C24 H24 0.9300 . ?
C38 H38 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
C18 S1 C6 100.5(3) . . ?
C19 N3 C26 106.3(5) . . ?
C19 N3 C20 128.3(5) . . ?
C26 N3 C20 125.4(5) . . ?
C19 N2 C33 106.8(5) . . ?
C13 N1 C5 122.5(6) . . ?
C13 N1 C7 116.9(5) . . ?
C5 N1 C7 118.4(5) . . ?
C28 C27 C32 117.7(6) . . ?
C28 C27 C26 121.1(6) . . ?
C32 C27 C26 121.1(6) . . ?
C33 C26 N3 105.8(5) . . ?
C33 C26 C27 132.5(6) . . ?
N3 C26 C27 121.6(5) . . ?
C14 C13 C18 117.6(6) . . ?
C14 C13 N1 121.7(6) . . ?
C18 C13 N1 120.6(6) . . ?
C18 C17 C16 122.4(6) . . ?
C18 C17 H17 118.8 . . ?
C16 C17 H17 118.8 . . ?
C21 C20 C25 121.9(7) . . ?
C21 C20 N3 119.5(6) . . ?
C25 C20 N3 118.7(6) . . ?
C8 C7 C12 120.4(7) . . ?
C8 C7 N1 118.4(6) . . ?
C12 C7 N1 121.2(6) . . ?
C35 C34 C39 116.4(7) . . ?
C35 C34 C33 124.7(6) . . ?
C39 C34 C33 118.9(6) . . ?
N2 C19 N3 110.9(5) . . ?
N2 C19 C16 122.5(6) . . ?
N3 C19 C16 126.6(6) . . ?
C15 C16 C17 117.1(6) . . ?
C15 C16 C19 125.7(6) . . ?
C17 C16 C19 117.0(6) . . ?
C6 C5 C4 117.8(7) . . ?
C6 C5 N1 121.4(6) . . ?
C4 C5 N1 120.7(7) . . ?
C17 C18 C13 120.0(6) . . ?
C17 C18 S1 117.9(5) . . ?
C13 C18 S1 121.6(5) . . ?
C26 C33 N2 110.2(5) . . ?
C26 C33 C34 130.8(6) . . ?
N2 C33 C34 119.0(6) . . ?
C1 C6 C5 121.2(7) . . ?
C1 C6 S1 117.6(6) . . ?
C5 C6 S1 120.9(5) . . ?
C7 C8 C9 119.3(7) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 H8 120.3 . . ?
C20 C21 C22 118.2(8) . . ?
C20 C21 H21 120.9 . . ?
C22 C21 H21 120.9 . . ?
C16 C15 C14 120.8(6) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C6 C1 C2 120.4(8) . . ?
C6 C1 H1 119.8 . . ?
C2 C1 H1 119.8 . . ?
C27 C28 C29 120.5(7) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
C13 C14 C15 122.0(6) . . ?
C13 C14 H14 119.0 . . ?
C15 C14 H14 119.0 . . ?
C7 C12 C11 119.2(8) . . ?
C7 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C10 C11 C12 120.3(8) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C31 C32 C27 121.4(7) . . ?
C31 C32 H32 119.3 . . ?
C27 C32 H32 119.3 . . ?
C3 C4 C5 120.4(8) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C20 C25 C24 118.6(8) . . ?
C20 C25 H25 120.7 . . ?
C24 C25 H25 120.7 . . ?
C9 C10 C11 120.1(8) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C34 C35 C36 121.1(8) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 H35 119.5 . . ?
C29 C30 C31 120.6(7) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C10 C9 C8 120.7(8) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C30 C31 C32 119.6(8) . . ?
C30 C31 H31 120.2 . . ?
C32 C31 H31 120.2 . . ?
C30 C29 C28 120.3(8) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C38 C39 C34 122.2(8) . . ?
C38 C39 H39 118.9 . . ?
C34 C39 H39 118.9 . . ?
C2 C3 C4 121.2(8) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C3 C2 C1 118.8(8) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C38 C37 C36 119.1(8) . . ?
C38 C37 H37 120.4 . . ?
C36 C37 H37 120.4 . . ?
C24 C23 C22 120.6(9) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C22 C21 120.3(9) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C37 C36 C35 120.6(8) . . ?
C37 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C23 C24 C25 120.4(9) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C37 C38 C39 120.5(9) . . ?
C37 C38 H38 119.7 . . ?
C39 C38 H38 119.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C19 N3 C26 C33 -0.1(7) . . . . ?
C20 N3 C26 C33 -178.0(6) . . . . ?
C19 N3 C26 C27 177.2(6) . . . . ?
C20 N3 C26 C27 -0.7(10) . . . . ?
C28 C27 C26 C33 95.8(9) . . . . ?
C32 C27 C26 C33 -80.2(10) . . . . ?
C28 C27 C26 N3 -80.7(8) . . . . ?
C32 C27 C26 N3 103.3(8) . . . . ?
C5 N1 C13 C14 157.2(7) . . . . ?
C7 N1 C13 C14 -5.7(10) . . . . ?
C5 N1 C13 C18 -25.3(10) . . . . ?
C7 N1 C13 C18 171.8(6) . . . . ?
C19 N3 C20 C21 94.2(8) . . . . ?
C26 N3 C20 C21 -88.4(8) . . . . ?
C19 N3 C20 C25 -85.7(8) . . . . ?
C26 N3 C20 C25 91.7(8) . . . . ?
C13 N1 C7 C8 -94.5(7) . . . . ?
C5 N1 C7 C8 101.8(7) . . . . ?
C13 N1 C7 C12 85.2(8) . . . . ?
C5 N1 C7 C12 -78.5(8) . . . . ?
C33 N2 C19 N3 -0.5(7) . . . . ?
C33 N2 C19 C16 179.1(6) . . . . ?
C26 N3 C19 N2 0.4(7) . . . . ?
C20 N3 C19 N2 178.2(6) . . . . ?
C26 N3 C19 C16 -179.2(6) . . . . ?
C20 N3 C19 C16 -1.4(11) . . . . ?
C18 C17 C16 C15 -0.2(10) . . . . ?
C18 C17 C16 C19 175.4(6) . . . . ?
N2 C19 C16 C15 157.6(7) . . . . ?
N3 C19 C16 C15 -22.9(11) . . . . ?
N2 C19 C16 C17 -17.5(10) . . . . ?
N3 C19 C16 C17 162.0(6) . . . . ?
C13 N1 C5 C6 26.1(9) . . . . ?
C7 N1 C5 C6 -171.2(6) . . . . ?
C13 N1 C5 C4 -155.9(7) . . . . ?
C7 N1 C5 C4 6.8(9) . . . . ?
C16 C17 C18 C13 1.8(10) . . . . ?
C16 C17 C18 S1 -171.1(5) . . . . ?
C14 C13 C18 C17 -1.5(10) . . . . ?
N1 C13 C18 C17 -179.2(6) . . . . ?
C14 C13 C18 S1 171.2(5) . . . . ?
N1 C13 C18 S1 -6.5(9) . . . . ?
C6 S1 C18 C17 -158.1(5) . . . . ?
C6 S1 C18 C13 29.0(6) . . . . ?
N3 C26 C33 N2 -0.1(7) . . . . ?
C27 C26 C33 N2 -177.0(7) . . . . ?
N3 C26 C33 C34 179.1(6) . . . . ?
C27 C26 C33 C34 2.2(13) . . . . ?
C19 N2 C33 C26 0.4(8) . . . . ?
C19 N2 C33 C34 -178.9(6) . . . . ?
C35 C34 C33 C26 13.1(12) . . . . ?
C39 C34 C33 C26 -167.6(8) . . . . ?
C35 C34 C33 N2 -167.8(7) . . . . ?
C39 C34 C33 N2 11.5(10) . . . . ?
C4 C5 C6 C1 1.1(10) . . . . ?
N1 C5 C6 C1 179.1(6) . . . . ?
C4 C5 C6 S1 -172.9(5) . . . . ?
N1 C5 C6 S1 5.2(9) . . . . ?
C18 S1 C6 C1 157.7(6) . . . . ?
C18 S1 C6 C5 -28.2(6) . . . . ?
C12 C7 C8 C9 0.6(10) . . . . ?
N1 C7 C8 C9 -179.7(6) . . . . ?
C25 C20 C21 C22 2.2(11) . . . . ?
N3 C20 C21 C22 -177.6(7) . . . . ?
C17 C16 C15 C14 -1.8(10) . . . . ?
C19 C16 C15 C14 -176.9(7) . . . . ?
C5 C6 C1 C2 -1.9(11) . . . . ?
S1 C6 C1 C2 172.2(6) . . . . ?
C32 C27 C28 C29 0.5(11) . . . . ?
C26 C27 C28 C29 -175.6(7) . . . . ?
C18 C13 C14 C15 -0.4(11) . . . . ?
N1 C13 C14 C15 177.2(7) . . . . ?
C16 C15 C14 C13 2.1(11) . . . . ?
C8 C7 C12 C11 -0.5(10) . . . . ?
N1 C7 C12 C11 179.8(6) . . . . ?
C7 C12 C11 C10 0.0(11) . . . . ?
C28 C27 C32 C31 -0.1(11) . . . . ?
C26 C27 C32 C31 176.0(7) . . . . ?
C6 C5 C4 C3 0.7(11) . . . . ?
N1 C5 C4 C3 -177.4(7) . . . . ?
C21 C20 C25 C24 -1.6(11) . . . . ?
N3 C20 C25 C24 178.3(7) . . . . ?
C12 C11 C10 C9 0.4(12) . . . . ?
C39 C34 C35 C36 -0.7(13) . . . . ?
C33 C34 C35 C36 178.6(8) . . . . ?
C11 C10 C9 C8 -0.4(12) . . . . ?
C7 C8 C9 C10 -0.1(12) . . . . ?
C29 C30 C31 C32 0.2(13) . . . . ?
C27 C32 C31 C30 -0.2(13) . . . . ?
C31 C30 C29 C28 0.1(14) . . . . ?
C27 C28 C29 C30 -0.5(13) . . . . ?
C35 C34 C39 C38 0.6(14) . . . . ?
C33 C34 C39 C38 -178.7(9) . . . . ?
C5 C4 C3 C2 -1.7(13) . . . . ?
C4 C3 C2 C1 0.8(14) . . . . ?
C6 C1 C2 C3 1.0(13) . . . . ?
C24 C23 C22 C21 1.1(15) . . . . ?
C20 C21 C22 C23 -2.0(13) . . . . ?
C38 C37 C36 C35 -1.2(16) . . . . ?
C34 C35 C36 C37 1.0(15) . . . . ?
C22 C23 C24 C25 -0.4(15) . . . . ?
C20 C25 C24 C23 0.6(13) . . . . ?
C36 C37 C38 C39 1.1(17) . . . . ?
C34 C39 C38 C37 -0.8(17) . . . . ?

_refine_diff_density_max         0.410
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.069



