# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# 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_230831e
_database_code_depnum_ccdc_archive 'CCDC 2320456'
loop_
_audit_author_name
_audit_author_address
'Fengwei Guo' 'Qingdao Agricultural University'
_audit_update_record             
;
2023-12-19 deposited with the CCDC.	2024-03-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H28 Cl N3 O2 S'
_chemical_formula_weight         506.04

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'
Cl Cl 0.1484 0.1585 '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           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.7670(9)
_cell_length_b                   12.1981(12)
_cell_length_c                   12.7598(12)
_cell_angle_alpha                73.207(2)
_cell_angle_beta                 83.479(4)
_cell_angle_gamma                79.591(3)
_cell_volume                     1428.4(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2021
_cell_measurement_theta_min      2.543
_cell_measurement_theta_max      24.397

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             532
_exptl_absorpt_coefficient_mu    0.234
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9019
_exptl_absorpt_correction_T_max  0.9635
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6918
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_sigmaI/netI    0.0670
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.12
_diffrn_reflns_theta_max         25.02
_reflns_number_total             4940
_reflns_number_gt                3250
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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)+(0.0938P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4940
_refine_ls_number_parameters     317
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0967
_refine_ls_R_factor_gt           0.0661
_refine_ls_wR_factor_ref         0.1779
_refine_ls_wR_factor_gt          0.1639
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_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
S1 S 0.73345(8) 0.94493(7) -0.01406(7) 0.0466(3) Uani 1 1 d . . .
Cl1 Cl 0.63356(13) 0.33569(11) 0.47928(8) 0.0848(4) Uani 1 1 d . . .
O1 O 0.8707(2) 0.9506(2) -0.0677(2) 0.0648(7) Uani 1 1 d . . .
O2 O 0.6419(2) 1.05244(19) -0.0160(2) 0.0563(6) Uani 1 1 d . . .
N1 N 0.8189(3) 0.3703(3) 0.2647(2) 0.0544(8) Uani 1 1 d . . .
N2 N 0.7917(2) 0.3585(2) 0.03593(19) 0.0382(6) Uani 1 1 d . . .
N3 N 0.6513(3) 0.8741(2) -0.0700(2) 0.0459(7) Uani 1 1 d . . .
H3 H 0.5667 0.8707 -0.0342 0.055 Uiso 1 1 d R . .
C1 C 0.8381(3) 0.2437(3) 0.1114(3) 0.0485(8) Uani 1 1 d . . .
H1A H 0.9306 0.2418 0.1332 0.058 Uiso 1 1 calc R . .
H1B H 0.8437 0.1845 0.0735 0.058 Uiso 1 1 calc R . .
C2 C 0.7393(3) 0.2171(3) 0.2130(2) 0.0426(8) Uani 1 1 d . . .
C3 C 0.7353(3) 0.2828(3) 0.2880(2) 0.0444(8) Uani 1 1 d . . .
C4 C 0.6469(4) 0.2554(3) 0.3847(3) 0.0556(9) Uani 1 1 d . . .
C5 C 0.5668(4) 0.1676(4) 0.4053(3) 0.0709(12) Uani 1 1 d . . .
H5 H 0.5097 0.1509 0.4695 0.085 Uiso 1 1 calc R . .
C6 C 0.5721(5) 0.1052(4) 0.3299(3) 0.0771(12) Uani 1 1 d . . .
H6 H 0.5185 0.0463 0.3434 0.093 Uiso 1 1 calc R . .
C7 C 0.6576(4) 0.1303(3) 0.2338(3) 0.0597(10) Uani 1 1 d . . .
H7 H 0.6599 0.0885 0.1830 0.072 Uiso 1 1 calc R . .
C8 C 0.8022(3) 0.4744(3) 0.1715(2) 0.0416(8) Uani 1 1 d . . .
H8 H 0.7335 0.5332 0.1951 0.050 Uiso 1 1 calc R . .
C9 C 0.9452(4) 0.5134(4) 0.1583(3) 0.0672(11) Uani 1 1 d . . .
H9A H 1.0066 0.4814 0.1055 0.081 Uiso 1 1 calc R . .
H9B H 0.9362 0.5973 0.1339 0.081 Uiso 1 1 calc R . .
C10 C 1.0018(4) 0.4669(4) 0.2721(3) 0.0805(13) Uani 1 1 d . . .
H10A H 1.1017 0.4414 0.2666 0.097 Uiso 1 1 calc R . .
H10B H 0.9834 0.5265 0.3106 0.097 Uiso 1 1 calc R . .
C11 C 0.9296(5) 0.3699(5) 0.3297(4) 0.1029(18) Uani 1 1 d . . .
H11A H 0.9938 0.2975 0.3398 0.123 Uiso 1 1 calc R . .
H11B H 0.8921 0.3778 0.4013 0.123 Uiso 1 1 calc R . .
C12 C 0.7545(3) 0.4606(3) 0.0683(2) 0.0351(7) Uani 1 1 d . . .
C13 C 0.6807(3) 0.5434(3) -0.0122(2) 0.0345(7) Uani 1 1 d . . .
C14 C 0.6711(3) 0.4909(3) -0.0984(2) 0.0368(7) Uani 1 1 d . . .
C15 C 0.7391(3) 0.3752(3) -0.0652(2) 0.0360(7) Uani 1 1 d . . .
C16 C 0.7462(3) 0.2995(3) -0.1307(3) 0.0483(8) Uani 1 1 d . . .
H16 H 0.7916 0.2235 -0.1087 0.058 Uiso 1 1 calc R . .
C17 C 0.6832(4) 0.3421(4) -0.2292(3) 0.0602(10) Uani 1 1 d . . .
H17 H 0.6863 0.2933 -0.2738 0.072 Uiso 1 1 calc R . .
C18 C 0.6152(4) 0.4558(4) -0.2637(3) 0.0616(10) Uani 1 1 d . . .
H18 H 0.5743 0.4815 -0.3306 0.074 Uiso 1 1 calc R . .
C19 C 0.6078(3) 0.5308(3) -0.1997(3) 0.0501(9) Uani 1 1 d . . .
H19 H 0.5618 0.6065 -0.2229 0.060 Uiso 1 1 calc R . .
C20 C 0.6196(3) 0.6662(3) -0.0111(3) 0.0433(8) Uani 1 1 d . . .
H20A H 0.6041 0.6699 0.0643 0.052 Uiso 1 1 calc R . .
H20B H 0.5297 0.6864 -0.0429 0.052 Uiso 1 1 calc R . .
C21 C 0.7118(3) 0.7549(3) -0.0737(3) 0.0465(8) Uani 1 1 d . . .
H21A H 0.8023 0.7343 -0.0428 0.056 Uiso 1 1 calc R . .
H21B H 0.7259 0.7527 -0.1496 0.056 Uiso 1 1 calc R . .
C22 C 0.7536(3) 0.8654(3) 0.1255(3) 0.0438(8) Uani 1 1 d . . .
C23 C 0.6395(3) 0.8262(3) 0.1913(3) 0.0533(9) Uani 1 1 d . . .
H23 H 0.5525 0.8407 0.1626 0.064 Uiso 1 1 calc R . .
C24 C 0.6562(4) 0.7652(4) 0.3003(3) 0.0640(11) Uani 1 1 d . . .
H24 H 0.5799 0.7377 0.3438 0.077 Uiso 1 1 calc R . .
C25 C 0.7843(5) 0.7441(4) 0.3464(3) 0.0725(12) Uani 1 1 d . . .
C26 C 0.8958(5) 0.7864(4) 0.2791(4) 0.0867(14) Uani 1 1 d . . .
H26 H 0.9820 0.7741 0.3084 0.104 Uiso 1 1 calc R . .
C27 C 0.8829(4) 0.8463(4) 0.1693(4) 0.0712(12) Uani 1 1 d . . .
H27 H 0.9593 0.8733 0.1256 0.085 Uiso 1 1 calc R . .
C28 C 0.8015(6) 0.6753(5) 0.4660(4) 0.117(2) Uani 1 1 d . . .
H28A H 0.8784 0.6132 0.4701 0.175 Uiso 1 1 calc R . .
H28B H 0.7177 0.6440 0.4963 0.175 Uiso 1 1 calc R . .
H28C H 0.8193 0.7255 0.5070 0.175 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O1 1.438(2) . ?
S1 O2 1.443(2) . ?
S1 N3 1.623(3) . ?
S1 C22 1.779(3) . ?
Cl1 C4 1.742(4) . ?
N1 C3 1.405(4) . ?
N1 C11 1.434(5) . ?
N1 C8 1.466(4) . ?
N2 C15 1.389(4) . ?
N2 C12 1.398(4) . ?
N2 C1 1.478(4) . ?
N3 C21 1.480(4) . ?
N3 H3 0.9000 . ?
C1 C2 1.517(4) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C7 1.386(5) . ?
C2 C3 1.409(4) . ?
C3 C4 1.415(4) . ?
C4 C5 1.386(5) . ?
C5 C6 1.380(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.392(5) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C12 1.507(4) . ?
C8 C9 1.532(5) . ?
C8 H8 0.9800 . ?
C9 C10 1.526(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.455(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.378(4) . ?
C13 C14 1.443(4) . ?
C13 C20 1.513(4) . ?
C14 C15 1.412(4) . ?
C14 C19 1.414(4) . ?
C15 C16 1.402(4) . ?
C16 C17 1.382(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.393(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.379(5) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.519(4) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.387(4) . ?
C22 C27 1.392(5) . ?
C23 C24 1.387(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.393(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.387(6) . ?
C25 C28 1.526(6) . ?
C26 C27 1.389(6) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 S1 O2 118.14(15) . . ?
O1 S1 N3 108.84(14) . . ?
O2 S1 N3 105.79(14) . . ?
O1 S1 C22 107.57(15) . . ?
O2 S1 C22 107.90(14) . . ?
N3 S1 C22 108.26(14) . . ?
C3 N1 C11 124.3(3) . . ?
C3 N1 C8 124.0(3) . . ?
C11 N1 C8 111.7(3) . . ?
C15 N2 C12 109.0(2) . . ?
C15 N2 C1 124.3(3) . . ?
C12 N2 C1 124.0(2) . . ?
C21 N3 S1 120.1(2) . . ?
C21 N3 H3 107.1 . . ?
S1 N3 H3 107.1 . . ?
N2 C1 C2 111.7(2) . . ?
N2 C1 H1A 109.3 . . ?
C2 C1 H1A 109.3 . . ?
N2 C1 H1B 109.3 . . ?
C2 C1 H1B 109.3 . . ?
H1A C1 H1B 107.9 . . ?
C7 C2 C3 120.5(3) . . ?
C7 C2 C1 122.2(3) . . ?
C3 C2 C1 117.3(3) . . ?
N1 C3 C2 119.2(3) . . ?
N1 C3 C4 123.3(3) . . ?
C2 C3 C4 117.4(3) . . ?
C5 C4 C3 121.6(3) . . ?
C5 C4 Cl1 118.5(3) . . ?
C3 C4 Cl1 119.8(3) . . ?
C6 C5 C4 119.6(3) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C5 C6 C7 120.1(4) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C2 C7 C6 120.7(4) . . ?
C2 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
N1 C8 C12 116.6(3) . . ?
N1 C8 C9 102.1(3) . . ?
C12 C8 C9 114.7(2) . . ?
N1 C8 H8 107.7 . . ?
C12 C8 H8 107.7 . . ?
C9 C8 H8 107.7 . . ?
C10 C9 C8 105.1(3) . . ?
C10 C9 H9A 110.7 . . ?
C8 C9 H9A 110.7 . . ?
C10 C9 H9B 110.7 . . ?
C8 C9 H9B 110.7 . . ?
H9A C9 H9B 108.8 . . ?
C11 C10 C9 106.1(3) . . ?
C11 C10 H10A 110.5 . . ?
C9 C10 H10A 110.5 . . ?
C11 C10 H10B 110.5 . . ?
C9 C10 H10B 110.5 . . ?
H10A C10 H10B 108.7 . . ?
N1 C11 C10 107.8(3) . . ?
N1 C11 H11A 110.2 . . ?
C10 C11 H11A 110.2 . . ?
N1 C11 H11B 110.2 . . ?
C10 C11 H11B 110.2 . . ?
H11A C11 H11B 108.5 . . ?
C13 C12 N2 109.0(2) . . ?
C13 C12 C8 128.1(3) . . ?
N2 C12 C8 122.7(3) . . ?
C12 C13 C14 107.2(3) . . ?
C12 C13 C20 127.0(3) . . ?
C14 C13 C20 125.9(3) . . ?
C15 C14 C19 119.1(3) . . ?
C15 C14 C13 107.3(3) . . ?
C19 C14 C13 133.7(3) . . ?
N2 C15 C16 131.0(3) . . ?
N2 C15 C14 107.5(3) . . ?
C16 C15 C14 121.5(3) . . ?
C17 C16 C15 117.5(3) . . ?
C17 C16 H16 121.2 . . ?
C15 C16 H16 121.2 . . ?
C16 C17 C18 122.0(3) . . ?
C16 C17 H17 119.0 . . ?
C18 C17 H17 119.0 . . ?
C19 C18 C17 120.8(3) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C18 C19 C14 119.1(3) . . ?
C18 C19 H19 120.5 . . ?
C14 C19 H19 120.5 . . ?
C13 C20 C21 113.4(2) . . ?
C13 C20 H20A 108.9 . . ?
C21 C20 H20A 108.9 . . ?
C13 C20 H20B 108.9 . . ?
C21 C20 H20B 108.9 . . ?
H20A C20 H20B 107.7 . . ?
N3 C21 C20 112.5(2) . . ?
N3 C21 H21A 109.1 . . ?
C20 C21 H21A 109.1 . . ?
N3 C21 H21B 109.1 . . ?
C20 C21 H21B 109.1 . . ?
H21A C21 H21B 107.8 . . ?
C23 C22 C27 120.3(3) . . ?
C23 C22 S1 119.9(2) . . ?
C27 C22 S1 119.8(3) . . ?
C24 C23 C22 119.4(3) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C23 C24 C25 121.8(4) . . ?
C23 C24 H24 119.1 . . ?
C25 C24 H24 119.1 . . ?
C26 C25 C24 117.5(4) . . ?
C26 C25 C28 121.3(4) . . ?
C24 C25 C28 121.1(4) . . ?
C25 C26 C27 122.1(4) . . ?
C25 C26 H26 119.0 . . ?
C27 C26 H26 119.0 . . ?
C26 C27 C22 119.0(4) . . ?
C26 C27 H27 120.5 . . ?
C22 C27 H27 120.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 S1 N3 C21 56.7(3) . . . . ?
O2 S1 N3 C21 -175.4(2) . . . . ?
C22 S1 N3 C21 -60.0(3) . . . . ?
C15 N2 C1 C2 -109.7(3) . . . . ?
C12 N2 C1 C2 49.9(4) . . . . ?
N2 C1 C2 C7 112.3(3) . . . . ?
N2 C1 C2 C3 -69.1(4) . . . . ?
C11 N1 C3 C2 -116.7(5) . . . . ?
C8 N1 C3 C2 64.3(4) . . . . ?
C11 N1 C3 C4 62.6(5) . . . . ?
C8 N1 C3 C4 -116.4(4) . . . . ?
C7 C2 C3 N1 -179.8(3) . . . . ?
C1 C2 C3 N1 1.5(4) . . . . ?
C7 C2 C3 C4 0.8(5) . . . . ?
C1 C2 C3 C4 -177.8(3) . . . . ?
N1 C3 C4 C5 -179.5(3) . . . . ?
C2 C3 C4 C5 -0.2(5) . . . . ?
N1 C3 C4 Cl1 2.4(5) . . . . ?
C2 C3 C4 Cl1 -178.3(2) . . . . ?
C3 C4 C5 C6 -0.3(6) . . . . ?
Cl1 C4 C5 C6 177.9(3) . . . . ?
C4 C5 C6 C7 0.0(7) . . . . ?
C3 C2 C7 C6 -1.1(5) . . . . ?
C1 C2 C7 C6 177.5(3) . . . . ?
C5 C6 C7 C2 0.7(6) . . . . ?
C3 N1 C8 C12 -33.5(4) . . . . ?
C11 N1 C8 C12 147.4(4) . . . . ?
C3 N1 C8 C9 -159.3(3) . . . . ?
C11 N1 C8 C9 21.6(4) . . . . ?
N1 C8 C9 C10 -26.5(4) . . . . ?
C12 C8 C9 C10 -153.5(3) . . . . ?
C8 C9 C10 C11 23.1(5) . . . . ?
C3 N1 C11 C10 173.2(4) . . . . ?
C8 N1 C11 C10 -7.7(6) . . . . ?
C9 C10 C11 N1 -10.1(6) . . . . ?
C15 N2 C12 C13 -1.1(3) . . . . ?
C1 N2 C12 C13 -163.3(3) . . . . ?
C15 N2 C12 C8 -176.4(2) . . . . ?
C1 N2 C12 C8 21.4(4) . . . . ?
N1 C8 C12 C13 152.5(3) . . . . ?
C9 C8 C12 C13 -88.3(4) . . . . ?
N1 C8 C12 N2 -33.2(4) . . . . ?
C9 C8 C12 N2 86.0(4) . . . . ?
N2 C12 C13 C14 0.1(3) . . . . ?
C8 C12 C13 C14 175.0(3) . . . . ?
N2 C12 C13 C20 179.6(3) . . . . ?
C8 C12 C13 C20 -5.4(5) . . . . ?
C12 C13 C14 C15 0.9(3) . . . . ?
C20 C13 C14 C15 -178.6(3) . . . . ?
C12 C13 C14 C19 179.0(3) . . . . ?
C20 C13 C14 C19 -0.5(5) . . . . ?
C12 N2 C15 C16 -178.9(3) . . . . ?
C1 N2 C15 C16 -16.7(5) . . . . ?
C12 N2 C15 C14 1.6(3) . . . . ?
C1 N2 C15 C14 163.8(2) . . . . ?
C19 C14 C15 N2 180.0(2) . . . . ?
C13 C14 C15 N2 -1.6(3) . . . . ?
C19 C14 C15 C16 0.5(4) . . . . ?
C13 C14 C15 C16 178.9(3) . . . . ?
N2 C15 C16 C17 -179.7(3) . . . . ?
C14 C15 C16 C17 -0.4(4) . . . . ?
C15 C16 C17 C18 0.2(5) . . . . ?
C16 C17 C18 C19 -0.3(5) . . . . ?
C17 C18 C19 C14 0.4(5) . . . . ?
C15 C14 C19 C18 -0.5(4) . . . . ?
C13 C14 C19 C18 -178.4(3) . . . . ?
C12 C13 C20 C21 97.2(3) . . . . ?
C14 C13 C20 C21 -83.3(4) . . . . ?
S1 N3 C21 C20 118.3(3) . . . . ?
C13 C20 C21 N3 -179.0(3) . . . . ?
O1 S1 C22 C23 -166.9(3) . . . . ?
O2 S1 C22 C23 64.6(3) . . . . ?
N3 S1 C22 C23 -49.4(3) . . . . ?
O1 S1 C22 C27 15.3(3) . . . . ?
O2 S1 C22 C27 -113.1(3) . . . . ?
N3 S1 C22 C27 132.8(3) . . . . ?
C27 C22 C23 C24 -1.7(5) . . . . ?
S1 C22 C23 C24 -179.4(3) . . . . ?
C22 C23 C24 C25 1.3(6) . . . . ?
C23 C24 C25 C26 -0.1(6) . . . . ?
C23 C24 C25 C28 -179.1(4) . . . . ?
C24 C25 C26 C27 -0.8(7) . . . . ?
C28 C25 C26 C27 178.2(5) . . . . ?
C25 C26 C27 C22 0.5(7) . . . . ?
C23 C22 C27 C26 0.8(6) . . . . ?
S1 C22 C27 C26 178.5(3) . . . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.000 0.500 222.8 23.8
_platon_squeeze_details          
;
;

_diffrn_measured_fraction_theta_max 0.978
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.978
_refine_diff_density_max         0.262
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.053
####################################################################### 
# 
# 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_exp_13458
_database_code_depnum_ccdc_archive 'CCDC 2320457'
loop_
_audit_author_name
_audit_author_address
'Fengwei Guo' 'Qingdao Agricultural University'
_audit_update_record             
;
2023-12-19 deposited with the CCDC.	2024-03-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72 H70 N6 O6 S2'
_chemical_formula_weight         1179.46

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   17.2157(4)
_cell_length_b                   9.9039(2)
_cell_length_c                   18.6383(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.352(2)
_cell_angle_gamma                90
_cell_volume                     3135.64(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8805
_cell_measurement_theta_min      3.8170
_cell_measurement_theta_max      71.0420

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_F_000             1248
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.232
_shelx_estimated_absorpt_T_min   0.856
_shelx_estimated_absorpt_T_max   0.866
_exptl_absorpt_correction_T_min  0.73896
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20552
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.601
_diffrn_reflns_theta_max         67.234
_diffrn_reflns_theta_full        67.234
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5615
_reflns_number_gt                4681
_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       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0730P)²+0.7253P] 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         5615
_refine_ls_number_parameters     423
_refine_ls_number_restraints     126
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0455
_refine_ls_wR_factor_ref         0.1307
_refine_ls_wR_factor_gt          0.1226
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.059
_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
S1 S 0.44813(3) 0.72614(4) 0.59900(3) 0.04762(15) Uani 1 1 d . . . . .
N1 N 0.21278(9) 0.66163(16) 0.71804(9) 0.0522(4) Uani 1 1 d . . . . .
H1 H 0.175573 0.709298 0.694085 0.063 Uiso 1 1 calc R U . . .
N2 N 0.40951(9) 0.75278(16) 0.67219(8) 0.0485(4) Uani 1 1 d . . . . .
N3 N 0.04884(16) 0.6608(3) 0.59061(17) 0.1075(9) Uani 1 1 d . . . . .
O1 O 0.39905(9) 0.79481(13) 0.54141(7) 0.0589(4) Uani 1 1 d . . . . .
O2 O 0.52959(8) 0.75919(15) 0.61622(9) 0.0637(4) Uani 1 1 d . . . . .
O3 O 0.18307(7) 0.87095(13) 0.59098(7) 0.0517(3) Uani 1 1 d . . . . .
C1 C 0.42902(17) 0.2742(2) 0.55957(11) 0.0677(6) Uani 1 1 d . . . . .
C2 C 0.50127(15) 0.3346(2) 0.58024(10) 0.0618(6) Uani 1 1 d . . . . .
H2 H 0.546453 0.281579 0.586375 0.074 Uiso 1 1 calc R U . . .
C3 C 0.50820(12) 0.4725(2) 0.59212(9) 0.0525(5) Uani 1 1 d . . . . .
H3 H 0.557364 0.511314 0.607066 0.063 Uiso 1 1 calc R U . . .
C4 C 0.44155(11) 0.55138(19) 0.58154(10) 0.0484(4) Uani 1 1 d . . . . .
C5 C 0.36855(14) 0.4939(2) 0.55849(13) 0.0678(6) Uani 1 1 d . . . . .
H5 H 0.323642 0.547457 0.549801 0.081 Uiso 1 1 calc R U . . .
C6 C 0.36323(17) 0.3552(2) 0.54851(15) 0.0789(7) Uani 1 1 d . . . . .
H6 H 0.314079 0.316095 0.534000 0.095 Uiso 1 1 calc R U . . .
C7 C 0.4221(2) 0.1234(2) 0.54800(16) 0.0969(10) Uani 1 1 d . . . . .
H7A H 0.399761 0.083309 0.586884 0.145 Uiso 1 1 calc R U . . .
H7B H 0.473363 0.085910 0.547208 0.145 Uiso 1 1 calc R U . . .
H7C H 0.388750 0.105262 0.502540 0.145 Uiso 1 1 calc R U . . .
C8 C 0.45277(11) 0.7006(2) 0.74169(11) 0.0578(5) Uani 1 1 d . . . . .
H8A H 0.450833 0.767627 0.779328 0.069 Uiso 1 1 calc R U . . .
H8B H 0.507553 0.687921 0.736867 0.069 Uiso 1 1 calc R U . . .
C9 C 0.42046(12) 0.5686(2) 0.76529(11) 0.0613(5) Uani 1 1 d . . . . .
H9A H 0.433517 0.495542 0.734670 0.074 Uiso 1 1 calc R U . . .
H9B H 0.443463 0.548664 0.815186 0.074 Uiso 1 1 calc R U . . .
C10 C 0.33339(11) 0.58111(19) 0.75894(10) 0.0513(4) Uani 1 1 d . . . . .
C11 C 0.27853(12) 0.51087(19) 0.79553(10) 0.0524(5) Uani 1 1 d . . . . .
C12 C 0.28571(14) 0.4118(2) 0.84981(11) 0.0618(5) Uani 1 1 d . . . . .
H12 H 0.334809 0.376875 0.869146 0.074 Uiso 1 1 calc R U . . .
C13 C 0.21939(16) 0.3672(2) 0.87387(13) 0.0716(6) Uani 1 1 d . . . . .
H13 H 0.223683 0.301333 0.909847 0.086 Uiso 1 1 calc R U . . .
C14 C 0.14511(16) 0.4189(3) 0.84539(13) 0.0737(6) Uani 1 1 d . . . . .
H14 H 0.100951 0.385921 0.862498 0.088 Uiso 1 1 calc R U . . .
C15 C 0.13596(13) 0.5176(2) 0.79250(13) 0.0655(5) Uani 1 1 d . . . . .
H15 H 0.086632 0.552455 0.773850 0.079 Uiso 1 1 calc R U . . .
C16 C 0.20375(12) 0.5630(2) 0.76820(11) 0.0538(5) Uani 1 1 d . . . . .
C17 C 0.29124(11) 0.67091(19) 0.71279(10) 0.0472(4) Uani 1 1 d . . . . .
C18 C 0.32299(10) 0.76874(18) 0.66339(9) 0.0453(4) Uani 1 1 d . . . . .
H18 H 0.301071 0.744286 0.613234 0.054 Uiso 1 1 calc R U . . .
C19 C 0.29847(10) 0.91378(18) 0.67576(9) 0.0455(4) Uani 1 1 d . . . . .
C20 C 0.34489(11) 0.9984(2) 0.72419(11) 0.0559(5) Uani 1 1 d . . . . .
H20 H 0.394085 0.969559 0.747231 0.067 Uiso 1 1 calc R U . . .
C21 C 0.31802(12) 1.1253(2) 0.73815(13) 0.0656(6) Uani 1 1 d . . . . .
H21 H 0.349642 1.183099 0.769653 0.079 Uiso 1 1 calc R U . . .
C22 C 0.24437(13) 1.1664(2) 0.70543(12) 0.0631(5) Uani 1 1 d . . . . .
H22 H 0.226671 1.251207 0.716806 0.076 Uiso 1 1 calc R U . . .
C23 C 0.19504(11) 1.0861(2) 0.65586(11) 0.0543(5) Uani 1 1 d . . . . .
C24 C 0.22552(10) 0.96031(18) 0.64082(10) 0.0469(4) Uani 1 1 d . . . . .
C25 C 0.20338(15) 0.8797(2) 0.51970(11) 0.0648(6) Uani 1 1 d . . . . .
H25A H 0.258536 0.903816 0.523751 0.078 Uiso 1 1 calc R U . . .
H25B H 0.172672 0.951048 0.492957 0.078 Uiso 1 1 calc R U . . .
C26 C 0.18911(13) 0.7504(2) 0.47801(11) 0.0574(5) Uani 1 1 d . . . . .
C27 C 0.23147(18) 0.7311(3) 0.42180(13) 0.0798(7) Uani 1 1 d . . . . .
H27 H 0.268347 0.795560 0.413614 0.096 Uiso 1 1 calc R U . . .
C28 C 0.2204(3) 0.6194(3) 0.37787(17) 0.1132(12) Uani 1 1 d . . . . .
H28 H 0.249560 0.608811 0.340377 0.136 Uiso 1 1 calc R U . . .
C29 C 0.1666(3) 0.5237(3) 0.38923(19) 0.1253(14) Uani 1 1 d . . . . .
H29 H 0.158744 0.448486 0.359030 0.150 Uiso 1 1 calc R U . . .
C30 C 0.1240(2) 0.5378(3) 0.44485(17) 0.1013(10) Uani 1 1 d . . . . .
H30 H 0.087884 0.471824 0.452679 0.122 Uiso 1 1 calc R U . . .
C31 C 0.13495(14) 0.6517(2) 0.48993(12) 0.0674(6) Uani 1 1 d . . . . .
C32 C 0.08820(16) 0.6610(3) 0.54665(16) 0.0795(7) Uani 1 1 d . . . . .
C33 C 0.0519(5) 1.0414(9) 0.5898(6) 0.117(3) Uani 0.559(8) 1 d . U P A 1
H33A H 0.001077 1.083874 0.582192 0.175 Uiso 0.559(8) 1 calc R U P A 1
H33B H 0.051076 0.964762 0.621193 0.175 Uiso 0.559(8) 1 calc R U P A 1
H33C H 0.064610 1.012431 0.543973 0.175 Uiso 0.559(8) 1 calc R U P A 1
C34 C 0.0746(4) 1.2006(11) 0.6882(5) 0.116(2) Uani 0.559(8) 1 d . U P A 1
H34A H 0.104480 1.277624 0.708153 0.174 Uiso 0.559(8) 1 calc R U P A 1
H34B H 0.074595 1.133542 0.725372 0.174 Uiso 0.559(8) 1 calc R U P A 1
H34C H 0.021486 1.227717 0.670204 0.174 Uiso 0.559(8) 1 calc R U P A 1
C35 C 0.1229(4) 1.2515(10) 0.5727(6) 0.133(3) Uani 0.559(8) 1 d . U P A 1
H35A H 0.151311 1.218313 0.536090 0.199 Uiso 0.559(8) 1 calc R U P A 1
H35B H 0.151684 1.324195 0.598667 0.199 Uiso 0.559(8) 1 calc R U P A 1
H35C H 0.072114 1.283429 0.550034 0.199 Uiso 0.559(8) 1 calc R U P A 1
C33' C 0.0539(6) 1.0338(12) 0.6348(7) 0.115(3) Uani 0.441(8) 1 d . U P A 2
H33D H 0.059350 1.011133 0.685485 0.172 Uiso 0.441(8) 1 calc R U P A 2
H33E H 0.063049 0.954785 0.607512 0.172 Uiso 0.441(8) 1 calc R U P A 2
H33F H 0.001731 1.066991 0.618220 0.172 Uiso 0.441(8) 1 calc R U P A 2
C34' C 0.0959(6) 1.2756(11) 0.6507(7) 0.127(3) Uani 0.441(8) 1 d . U P A 2
H34D H 0.100795 1.274129 0.702761 0.191 Uiso 0.441(8) 1 calc R U P A 2
H34E H 0.043323 1.301664 0.629972 0.191 Uiso 0.441(8) 1 calc R U P A 2
H34F H 0.132648 1.339354 0.636616 0.191 Uiso 0.441(8) 1 calc R U P A 2
C35' C 0.1052(6) 1.1563(13) 0.5386(5) 0.121(3) Uani 0.441(8) 1 d . U P A 2
H35D H 0.057512 1.203613 0.520102 0.181 Uiso 0.441(8) 1 calc R U P A 2
H35E H 0.104207 1.068545 0.516518 0.181 Uiso 0.441(8) 1 calc R U P A 2
H35F H 0.149504 1.206247 0.527334 0.181 Uiso 0.441(8) 1 calc R U P A 2
C36 C 0.11268(13) 1.1403(2) 0.62436(14) 0.0707(6) Uani 1 1 d . U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O2 1.4251(15) . ?
S1 O1 1.4261(15) . ?
S1 N2 1.6332(15) . ?
S1 C4 1.7614(19) . ?
N1 C17 1.373(2) . ?
N1 C16 1.378(3) . ?
N1 H1 0.8600 . ?
N2 C8 1.478(2) . ?
N2 C18 1.480(2) . ?
N3 C32 1.145(4) . ?
O3 C24 1.400(2) . ?
O3 C25 1.430(3) . ?
C1 C6 1.376(4) . ?
C1 C2 1.378(3) . ?
C1 C7 1.510(3) . ?
C2 C3 1.386(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.376(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.383(3) . ?
C5 C6 1.387(3) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.515(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.490(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C17 1.362(3) . ?
C10 C11 1.432(3) . ?
C11 C12 1.401(3) . ?
C11 C16 1.404(3) . ?
C12 C13 1.366(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.399(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.379(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.393(3) . ?
C15 H15 0.9300 . ?
C17 C18 1.500(3) . ?
C18 C19 1.525(2) . ?
C18 H18 0.9800 . ?
C19 C20 1.386(3) . ?
C19 C24 1.396(2) . ?
C20 C21 1.379(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.376(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.397(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.398(3) . ?
C23 C36 1.540(3) . ?
C25 C26 1.498(3) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.383(3) . ?
C26 C31 1.393(3) . ?
C27 C28 1.371(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.366(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.370(5) . ?
C29 H29 0.9300 . ?
C30 C31 1.401(4) . ?
C30 H30 0.9300 . ?
C31 C32 1.432(4) . ?
C33 C36 1.500(8) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 C36 1.567(7) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C36 1.492(7) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C33' C36 1.496(12) . ?
C33' H33D 0.9600 . ?
C33' H33E 0.9600 . ?
C33' H33F 0.9600 . ?
C34' C36 1.472(8) . ?
C34' H34D 0.9600 . ?
C34' H34E 0.9600 . ?
C34' H34F 0.9600 . ?
C35' C36 1.591(9) . ?
C35' H35D 0.9600 . ?
C35' H35E 0.9600 . ?
C35' H35F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 S1 O1 120.07(9) . . ?
O2 S1 N2 107.10(8) . . ?
O1 S1 N2 106.25(8) . . ?
O2 S1 C4 107.38(9) . . ?
O1 S1 C4 108.49(9) . . ?
N2 S1 C4 106.88(8) . . ?
C17 N1 C16 108.45(16) . . ?
C17 N1 H1 125.8 . . ?
C16 N1 H1 125.8 . . ?
C8 N2 C18 119.27(15) . . ?
C8 N2 S1 117.38(12) . . ?
C18 N2 S1 117.62(11) . . ?
C24 O3 C25 113.44(14) . . ?
C6 C1 C2 118.2(2) . . ?
C6 C1 C7 120.7(3) . . ?
C2 C1 C7 121.1(3) . . ?
C1 C2 C3 121.6(2) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 H2 119.2 . . ?
C4 C3 C2 119.2(2) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C3 C4 C5 120.36(19) . . ?
C3 C4 S1 120.29(15) . . ?
C5 C4 S1 119.34(15) . . ?
C4 C5 C6 119.1(2) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 H5 120.5 . . ?
C1 C6 C5 121.5(2) . . ?
C1 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
C1 C7 H7A 109.5 . . ?
C1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 C9 113.55(16) . . ?
N2 C8 H8A 108.9 . . ?
C9 C8 H8A 108.9 . . ?
N2 C8 H8B 108.9 . . ?
C9 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
C10 C9 C8 108.50(17) . . ?
C10 C9 H9A 110.0 . . ?
C8 C9 H9A 110.0 . . ?
C10 C9 H9B 110.0 . . ?
C8 C9 H9B 110.0 . . ?
H9A C9 H9B 108.4 . . ?
C17 C10 C11 107.04(17) . . ?
C17 C10 C9 122.05(18) . . ?
C11 C10 C9 130.91(18) . . ?
C12 C11 C16 119.2(2) . . ?
C12 C11 C10 134.17(19) . . ?
C16 C11 C10 106.60(17) . . ?
C13 C12 C11 118.9(2) . . ?
C13 C12 H12 120.6 . . ?
C11 C12 H12 120.6 . . ?
C12 C13 C14 121.2(2) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C15 C14 C13 121.4(2) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C14 C15 C16 117.2(2) . . ?
C14 C15 H15 121.4 . . ?
C16 C15 H15 121.4 . . ?
N1 C16 C15 129.93(19) . . ?
N1 C16 C11 107.99(17) . . ?
C15 C16 C11 122.1(2) . . ?
C10 C17 N1 109.91(17) . . ?
C10 C17 C18 126.86(17) . . ?
N1 C17 C18 123.22(16) . . ?
N2 C18 C17 108.88(14) . . ?
N2 C18 C19 112.46(14) . . ?
C17 C18 C19 112.22(15) . . ?
N2 C18 H18 107.7 . . ?
C17 C18 H18 107.7 . . ?
C19 C18 H18 107.7 . . ?
C20 C19 C24 118.96(17) . . ?
C20 C19 C18 121.55(16) . . ?
C24 C19 C18 119.38(15) . . ?
C21 C20 C19 119.89(18) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C22 C21 C20 119.93(19) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C23 122.84(19) . . ?
C21 C22 H22 118.6 . . ?
C23 C22 H22 118.6 . . ?
C22 C23 C24 115.60(17) . . ?
C22 C23 C36 118.49(18) . . ?
C24 C23 C36 125.89(18) . . ?
C19 C24 C23 122.64(16) . . ?
C19 C24 O3 115.72(16) . . ?
C23 C24 O3 121.61(16) . . ?
O3 C25 C26 112.68(17) . . ?
O3 C25 H25A 109.1 . . ?
C26 C25 H25A 109.1 . . ?
O3 C25 H25B 109.1 . . ?
C26 C25 H25B 109.1 . . ?
H25A C25 H25B 107.8 . . ?
C27 C26 C31 118.2(2) . . ?
C27 C26 C25 116.6(2) . . ?
C31 C26 C25 125.1(2) . . ?
C28 C27 C26 121.6(3) . . ?
C28 C27 H27 119.2 . . ?
C26 C27 H27 119.2 . . ?
C29 C28 C27 119.9(3) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 120.4(3) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C29 C30 C31 120.0(3) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C26 C31 C30 119.8(3) . . ?
C26 C31 C32 123.0(2) . . ?
C30 C31 C32 117.2(2) . . ?
N3 C32 C31 175.8(3) . . ?
C36 C33 H33A 109.5 . . ?
C36 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C36 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C36 C34 H34A 109.5 . . ?
C36 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C36 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C36 C33' H33D 109.5 . . ?
C36 C33' H33E 109.5 . . ?
H33D C33' H33E 109.5 . . ?
C36 C33' H33F 109.5 . . ?
H33D C33' H33F 109.5 . . ?
H33E C33' H33F 109.5 . . ?
C36 C34' H34D 109.5 . . ?
C36 C34' H34E 109.5 . . ?
H34D C34' H34E 109.5 . . ?
C36 C34' H34F 109.5 . . ?
H34D C34' H34F 109.5 . . ?
H34E C34' H34F 109.5 . . ?
C36 C35' H35D 109.5 . . ?
C36 C35' H35E 109.5 . . ?
H35D C35' H35E 109.5 . . ?
C36 C35' H35F 109.5 . . ?
H35D C35' H35F 109.5 . . ?
H35E C35' H35F 109.5 . . ?
C35 C36 C33 110.6(5) . . ?
C34' C36 C33' 115.2(7) . . ?
C34' C36 C23 114.1(4) . . ?
C35 C36 C23 107.8(3) . . ?
C33 C36 C23 118.1(3) . . ?
C33' C36 C23 107.7(4) . . ?
C35 C36 C34 108.4(5) . . ?
C33 C36 C34 103.1(5) . . ?
C23 C36 C34 108.4(3) . . ?
C34' C36 C35' 104.9(6) . . ?
C33' C36 C35' 104.8(6) . . ?
C23 C36 C35' 109.7(4) . . ?

_refine_diff_density_max         0.290
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.038

