# Supplementary Information (SI) for Green 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_d25047
_database_code_depnum_ccdc_archive 'CCDC 2377193'
loop_
_audit_author_name
_audit_author_address
'MUTRA MOHANA REDDY'
;Kaohsiung Medical University
Taiwan
;
_audit_update_record             
;
2024-08-13 deposited with the CCDC.	2024-12-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H23 N O3 S'
_chemical_formula_sum            'C29 H23 N O3 S'
_chemical_formula_weight         465.54

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           orthorhombic
_symmetry_space_group_name_H-M   'P b c n'

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

_cell_length_a                   32.4449(14)
_cell_length_b                   8.4715(3)
_cell_length_c                   17.0615(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4689.5(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    8803
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      24.76

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1952
_exptl_absorpt_coefficient_mu    0.170
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9305
_exptl_absorpt_correction_T_max  0.9733
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      200(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 D8 Venture'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26420
_diffrn_reflns_av_R_equivalents  0.0660
_diffrn_reflns_av_sigmaI/netI    0.0442
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.39
_diffrn_reflns_theta_max         25.41
_reflns_number_total             4300
_reflns_number_gt                3478
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_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)+(0.0718P)²+0.8769P] 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         4300
_refine_ls_number_parameters     308
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0425
_refine_ls_wR_factor_ref         0.1296
_refine_ls_wR_factor_gt          0.1180
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.014
_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
C1 C 0.57008(5) 0.1917(2) 0.53840(10) 0.0342(4) Uani 1 1 d . . .
C2 C 0.53155(6) 0.1729(3) 0.50335(11) 0.0445(5) Uani 1 1 d . . .
H2 H 0.5279 0.1007 0.4613 0.053 Uiso 1 1 calc R . .
C3 C 0.49872(6) 0.2609(3) 0.53070(14) 0.0513(5) Uani 1 1 d . . .
H3 H 0.4724 0.2490 0.5069 0.062 Uiso 1 1 calc R . .
C4 C 0.50344(6) 0.3666(3) 0.59231(13) 0.0461(5) Uani 1 1 d . . .
C5 C 0.46726(7) 0.4604(3) 0.62194(16) 0.0697(7) Uani 1 1 d . . .
H5A H 0.4772 0.5492 0.6535 0.105 Uiso 1 1 calc R . .
H5B H 0.4497 0.3924 0.6542 0.105 Uiso 1 1 calc R . .
H5C H 0.4513 0.5005 0.5774 0.105 Uiso 1 1 calc R . .
C6 C 0.54214(6) 0.3816(3) 0.62613(12) 0.0479(5) Uani 1 1 d . . .
H6 H 0.5457 0.4525 0.6687 0.057 Uiso 1 1 calc R . .
C7 C 0.57552(6) 0.2960(2) 0.59948(11) 0.0419(5) Uani 1 1 d . . .
H7 H 0.6019 0.3089 0.6229 0.050 Uiso 1 1 calc R . .
C8 C 0.63972(5) 0.3171(2) 0.40934(10) 0.0325(4) Uani 1 1 d . . .
C9 C 0.66166(6) 0.4045(2) 0.47232(10) 0.0327(4) Uani 1 1 d . . .
C10 C 0.64557(6) 0.5475(2) 0.49800(11) 0.0411(5) Uani 1 1 d . . .
H10 H 0.6200 0.5839 0.4776 0.049 Uiso 1 1 calc R . .
C11 C 0.66640(7) 0.6377(3) 0.55323(12) 0.0495(5) Uani 1 1 d . . .
H11 H 0.6549 0.7343 0.5711 0.059 Uiso 1 1 calc R . .
C12 C 0.70373(7) 0.5871(2) 0.58201(12) 0.0507(6) Uani 1 1 d . . .
H12 H 0.7181 0.6489 0.6196 0.061 Uiso 1 1 calc R . .
C13 C 0.72019(7) 0.4468(3) 0.55629(13) 0.0528(6) Uani 1 1 d . . .
H13 H 0.7461 0.4126 0.5758 0.063 Uiso 1 1 calc R . .
C14 C 0.69924(6) 0.3550(3) 0.50222(12) 0.0443(5) Uani 1 1 d . . .
H14 H 0.7107 0.2575 0.4855 0.053 Uiso 1 1 calc R . .
C15 C 0.63007(5) 0.3712(2) 0.33620(10) 0.0333(4) Uani 1 1 d . . .
C16 C 0.64189(6) 0.5226(2) 0.29901(11) 0.0386(5) Uani 1 1 d . . .
C17 C 0.68624(6) 0.5765(2) 0.30571(12) 0.0435(5) Uani 1 1 d . . .
H17A H 0.6970 0.5428 0.3573 0.052 Uiso 1 1 calc R . .
H17B H 0.7026 0.5219 0.2649 0.052 Uiso 1 1 calc R . .
C18 C 0.69289(6) 0.7516(2) 0.29743(11) 0.0375(4) Uani 1 1 d . . .
C19 C 0.70520(6) 0.8396(3) 0.36177(12) 0.0510(6) Uani 1 1 d . . .
H19 H 0.7090 0.7897 0.4111 0.061 Uiso 1 1 calc R . .
C20 C 0.71200(7) 1.0000(3) 0.35427(16) 0.0630(7) Uani 1 1 d . . .
H20 H 0.7209 1.0595 0.3983 0.076 Uiso 1 1 calc R . .
C21 C 0.70592(7) 1.0740(3) 0.28330(19) 0.0623(7) Uani 1 1 d . . .
H21 H 0.7103 1.1845 0.2787 0.075 Uiso 1 1 calc R . .
C22 C 0.69354(7) 0.9884(3) 0.21958(15) 0.0545(6) Uani 1 1 d . . .
H22 H 0.6893 1.0394 0.1706 0.065 Uiso 1 1 calc R . .
C23 C 0.68717(6) 0.8270(2) 0.22648(12) 0.0444(5) Uani 1 1 d . . .
H23 H 0.6788 0.7678 0.1820 0.053 Uiso 1 1 calc R . .
C24 C 0.60591(6) 0.2520(2) 0.29668(10) 0.0358(4) Uani 1 1 d . . .
C25 C 0.58886(7) 0.2447(3) 0.22130(12) 0.0469(5) Uani 1 1 d . . .
H25 H 0.5918 0.3302 0.1857 0.056 Uiso 1 1 calc R . .
C26 C 0.56776(8) 0.1111(3) 0.20024(13) 0.0598(6) Uani 1 1 d . . .
H26 H 0.5556 0.1048 0.1497 0.072 Uiso 1 1 calc R . .
C27 C 0.56389(9) -0.0148(3) 0.25128(14) 0.0666(7) Uani 1 1 d . . .
H27 H 0.5487 -0.1050 0.2351 0.080 Uiso 1 1 calc R . .
C28 C 0.58140(8) -0.0133(3) 0.32498(13) 0.0548(6) Uani 1 1 d . . .
H28 H 0.5795 -0.1018 0.3590 0.066 Uiso 1 1 calc R . .
C29 C 0.60199(6) 0.1238(2) 0.34712(11) 0.0371(4) Uani 1 1 d . . .
N1 N 0.62348(5) 0.16176(18) 0.41752(8) 0.0351(4) Uani 1 1 d . . .
O1 O 0.59797(5) -0.07693(15) 0.48688(9) 0.0484(4) Uani 1 1 d . . .
O2 O 0.64618(4) 0.10196(17) 0.55445(8) 0.0457(4) Uani 1 1 d . . .
O3 O 0.61694(5) 0.59222(18) 0.25846(9) 0.0563(4) Uani 1 1 d . . .
S1 S 0.611736(15) 0.07909(6) 0.50445(3) 0.03625(17) 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 C7 1.378(3) . ?
C1 C2 1.395(3) . ?
C1 S1 1.7528(19) . ?
C2 C3 1.382(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.389(3) . ?
C3 H3 0.9500 . ?
C4 C6 1.388(3) . ?
C4 C5 1.505(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.380(3) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C15 1.366(2) . ?
C8 N1 1.424(2) . ?
C8 C9 1.486(2) . ?
C9 C14 1.387(3) . ?
C9 C10 1.390(3) . ?
C10 C11 1.389(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.376(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.374(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.385(3) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C24 1.445(3) . ?
C15 C16 1.481(3) . ?
C16 O3 1.217(2) . ?
C16 C17 1.514(3) . ?
C17 C18 1.506(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C23 1.381(3) . ?
C18 C19 1.386(3) . ?
C19 C20 1.383(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.378(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.367(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.388(3) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C29 1.391(3) . ?
C24 C25 1.401(3) . ?
C25 C26 1.371(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.382(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.380(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.393(3) . ?
C28 H28 0.9500 . ?
C29 N1 1.426(2) . ?
N1 S1 1.6840(15) . ?
O1 S1 1.4269(14) . ?
O2 S1 1.4193(14) . ?

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
C7 C1 C2 120.82(18) . . ?
C7 C1 S1 120.02(14) . . ?
C2 C1 S1 119.15(15) . . ?
C3 C2 C1 118.98(19) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C2 C3 C4 121.23(19) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C3 C4 C6 118.24(19) . . ?
C3 C4 C5 120.6(2) . . ?
C6 C4 C5 121.2(2) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 C4 121.68(19) . . ?
C7 C6 H6 119.2 . . ?
C4 C6 H6 119.2 . . ?
C1 C7 C6 119.04(18) . . ?
C1 C7 H7 120.5 . . ?
C6 C7 H7 120.5 . . ?
C15 C8 N1 108.35(15) . . ?
C15 C8 C9 127.09(17) . . ?
N1 C8 C9 124.51(15) . . ?
C14 C9 C10 118.52(18) . . ?
C14 C9 C8 122.45(17) . . ?
C10 C9 C8 118.84(17) . . ?
C11 C10 C9 120.73(19) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C12 C11 C10 119.9(2) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 119.86(19) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C12 C13 C14 120.5(2) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C13 C14 C9 120.5(2) . . ?
C13 C14 H14 119.8 . . ?
C9 C14 H14 119.8 . . ?
C8 C15 C24 108.42(16) . . ?
C8 C15 C16 128.51(17) . . ?
C24 C15 C16 123.06(16) . . ?
O3 C16 C15 119.40(17) . . ?
O3 C16 C17 121.92(18) . . ?
C15 C16 C17 118.34(16) . . ?
C18 C17 C16 115.23(17) . . ?
C18 C17 H17A 108.5 . . ?
C16 C17 H17A 108.5 . . ?
C18 C17 H17B 108.5 . . ?
C16 C17 H17B 108.5 . . ?
H17A C17 H17B 107.5 . . ?
C23 C18 C19 118.98(19) . . ?
C23 C18 C17 121.22(18) . . ?
C19 C18 C17 119.79(19) . . ?
C20 C19 C18 120.1(2) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C21 C20 C19 120.4(2) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C22 C21 C20 120.0(2) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C23 119.9(2) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C18 C23 C22 120.6(2) . . ?
C18 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C29 C24 C25 119.84(19) . . ?
C29 C24 C15 107.84(16) . . ?
C25 C24 C15 132.28(19) . . ?
C26 C25 C24 118.3(2) . . ?
C26 C25 H25 120.9 . . ?
C24 C25 H25 120.9 . . ?
C25 C26 C27 121.1(2) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 H26 119.4 . . ?
C26 C27 C28 122.0(2) . . ?
C26 C27 H27 119.0 . . ?
C28 C27 H27 119.0 . . ?
C27 C28 C29 116.9(2) . . ?
C27 C28 H28 121.6 . . ?
C29 C28 H28 121.6 . . ?
C24 C29 C28 121.82(18) . . ?
C24 C29 N1 107.50(16) . . ?
C28 C29 N1 130.64(19) . . ?
C8 N1 C29 107.86(15) . . ?
C8 N1 S1 123.66(12) . . ?
C29 N1 S1 122.52(13) . . ?
O2 S1 O1 119.95(9) . . ?
O2 S1 N1 107.12(8) . . ?
O1 S1 N1 105.72(8) . . ?
O2 S1 C1 109.52(9) . . ?
O1 S1 C1 109.41(9) . . ?
N1 S1 C1 103.84(8) . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.41
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.196
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.044
####################################################################### 
# 
# 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_k11301-jjw-a_auto
_database_code_depnum_ccdc_archive 'CCDC 2377197'
loop_
_audit_author_name
_audit_author_address
'MUTRA MOHANA REDDY'
;Kaohsiung Medical University
Taiwan
;
_audit_update_record             
;
2024-08-13 deposited with the CCDC.	2024-12-13 downloaded from the CCDC.
;
_audit_creation_date             2024-04-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H29 N O5 S2'
_chemical_formula_sum            'C36 H29 N O5 S2'
_chemical_formula_weight         619.72
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.0336(2)
_cell_length_b                   11.9429(2)
_cell_length_c                   13.2152(2)
_cell_angle_alpha                87.3880(10)
_cell_angle_beta                 78.3450(10)
_cell_angle_gamma                75.5430(10)
_cell_volume                     1501.80(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    41023
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      27.0340
_cell_measurement_theta_min      1.7470
_shelx_estimated_absorpt_T_max   0.957
_shelx_estimated_absorpt_T_min   0.896
_exptl_absorpt_coefficient_mu    0.223
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81547
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0634
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.938
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            66920
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.346
_diffrn_reflns_theta_min         1.573
_diffrn_ambient_temperature      130(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -14.00 100.00   0.50    5.04    --   10.60  65.00-101.00  228
  2  ω    -79.00  35.00   0.50    5.04    --   10.60 -65.00 123.00  228
  3  ω    -35.00  78.00   0.50    5.04    --  -10.90  65.00-101.00  226
  4  ω   -100.00  13.00   0.50    5.04    --  -10.90 -65.00 123.00  226
  5  ω    -79.00  41.00   0.50    5.04    --   10.60 -57.00-180.00  240
  6  ω    -15.00 100.00   0.50    5.04    --   10.60  77.00 150.00  230
  7  ω    -17.00 100.00   0.50    5.04    --   10.60  82.00  90.00  234
  8  ω    -17.00 100.00   0.50    5.04    --   10.60  82.00-150.00  234
  9  ω    -79.00  36.00   0.50    5.04    --   10.60 -77.00-180.00  230
 10  ω    -17.00 100.00   0.50    5.04    --   10.60  82.00  60.00  234
 11  ω    -15.00 100.00   0.50    5.04    --   10.60  77.00   0.00  230
 12  ω    -17.00 100.00   0.50    5.04    --   10.60  82.00   0.00  234
 13  ω    -17.00 100.00   0.50    5.04    --   10.60  82.00 -90.00  234
 14  ω    -48.00  79.00   0.50    5.04    --  -10.90  37.00-150.00  254
 15  ω    -36.00  79.00   0.50    5.04    --  -10.90  77.00 -60.00  230
 16  ω   -100.00  17.00   0.50    5.04    --  -10.90 -82.00  60.00  234
 17  ω   -100.00  17.00   0.50    5.04    --  -10.90 -82.00-150.00  234
 18  ω    -36.00  79.00   0.50    5.04    --  -10.90  77.00  30.00  230
 19  ω    -79.00 -51.00   0.50    5.04    --   10.60 -82.00 120.00   56
 20  ω    -79.00  38.00   0.50    5.04    --   10.60 -82.00  60.00  234
 21  ω    -79.00  38.00   0.50    5.04    --   10.60 -82.00  90.00  234
 22  ω    -38.00  79.00   0.50    5.04    --  -10.90  82.00 -90.00  234
 23  ω    -38.00  79.00   0.50    5.04    --  -10.90  82.00 -30.00  234
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro II AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0139261000
_diffrn_orient_matrix_UB_12      -0.0388178000
_diffrn_orient_matrix_UB_13      0.0407089000
_diffrn_orient_matrix_UB_21      0.0701810000
_diffrn_orient_matrix_UB_22      -0.0100534000
_diffrn_orient_matrix_UB_23      0.0071943000
_diffrn_orient_matrix_UB_31      -0.0206305000
_diffrn_orient_matrix_UB_32      0.0464105000
_diffrn_orient_matrix_UB_33      0.0359790000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5508
_reflns_number_total             6361
_reflns_odcompleteness_completeness 99.56
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         6361
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0369
_refine_ls_restrained_S_all      1.095
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0464P)²+0.5647P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0967
_refine_ls_wR_factor_ref         0.1010
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C7(H7), C4(H4), C31(H31), C5(H5), C14(H14), C16(H16), C6(H6),
 C18(H18), C13(H13), C24(H24), C28(H28), C27(H27), C11(H11), C12(H12), C25(H25),
  C32(H32), C35(H35), C22(H22), C34(H34), C19(H19), C20(H20), C21(H21)
2.b Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C36(H36A,H36B,H36C)
;
_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
S2 S 0.45285(4) 0.27491(3) 1.01961(3) 0.02676(11) Uani 1 1 d . . . . .
S1 S 0.23574(4) 0.08397(3) 0.61448(3) 0.02254(10) Uani 1 1 d . . . . .
O1 O 0.36462(11) -0.00046(9) 0.58634(8) 0.0277(2) Uani 1 1 d . . . . .
O3 O 0.49193(11) 0.27243(9) 0.89674(8) 0.0263(2) Uani 1 1 d . . . . .
O2 O 0.10521(11) 0.05189(10) 0.62734(9) 0.0309(3) Uani 1 1 d . . . . .
O4 O 0.41526(12) 0.39146(10) 1.05610(9) 0.0326(3) Uani 1 1 d . . . . .
O5 O 0.57099(12) 0.19509(10) 1.04763(9) 0.0357(3) Uani 1 1 d . . . . .
N1 N 0.23669(12) 0.13994(10) 0.73018(9) 0.0212(3) Uani 1 1 d . . . . .
C1 C 0.35532(15) 0.18049(12) 0.74392(11) 0.0210(3) Uani 1 1 d . . . . .
C9 C 0.50139(15) 0.11368(13) 0.71258(11) 0.0225(3) Uani 1 1 d . . . . .
C8 C 0.11406(15) 0.22171(12) 0.78051(11) 0.0220(3) Uani 1 1 d . . . . .
C2 C 0.30853(15) 0.28142(12) 0.79855(11) 0.0221(3) Uani 1 1 d . . . . .
C15 C 0.39707(15) 0.34423(13) 0.83828(11) 0.0236(3) Uani 1 1 d . . . . .
C3 C 0.15661(15) 0.30933(12) 0.82300(11) 0.0225(3) Uani 1 1 d . . . . .
C10 C 0.54184(16) -0.00404(13) 0.73532(12) 0.0263(3) Uani 1 1 d . . . . .
H10 H 0.473067 -0.043647 0.766880 0.032 Uiso 1 1 calc R U . . .
C7 C -0.02638(16) 0.21832(14) 0.79625(12) 0.0274(3) Uani 1 1 d . . . . .
H7 H -0.054380 0.159363 0.766153 0.033 Uiso 1 1 calc R U . . .
C17 C 0.34381(16) 0.53939(13) 0.75314(12) 0.0272(3) Uani 1 1 d . . . . .
C30 C 0.23273(15) 0.20241(13) 0.53074(11) 0.0236(3) Uani 1 1 d . . . . .
C4 C 0.05593(16) 0.39615(13) 0.88351(12) 0.0279(3) Uani 1 1 d . . . . .
H4 H 0.082685 0.456754 0.912172 0.034 Uiso 1 1 calc R U . . .
C31 C 0.35788(16) 0.23241(14) 0.48851(12) 0.0287(3) Uani 1 1 d . . . . .
H31 H 0.444463 0.188229 0.503400 0.034 Uiso 1 1 calc R U . . .
C23 C 0.30496(16) 0.21842(13) 1.04826(12) 0.0266(3) Uani 1 1 d . . . . .
C5 C -0.08315(17) 0.39178(14) 0.90063(12) 0.0302(3) Uani 1 1 d . . . . .
H5 H -0.152359 0.449389 0.942497 0.036 Uiso 1 1 calc R U . . .
C14 C 0.60476(16) 0.17005(15) 0.66617(12) 0.0286(3) Uani 1 1 d . . . . .
H14 H 0.578887 0.249892 0.650008 0.034 Uiso 1 1 calc R U . . .
C16 C 0.40567(16) 0.45315(14) 0.82444(12) 0.0275(3) Uani 1 1 d . . . . .
H16 H 0.458976 0.478890 0.866236 0.033 Uiso 1 1 calc R U . . .
C6 C -0.12354(16) 0.30425(14) 0.85749(13) 0.0309(4) Uani 1 1 d . . . . .
H6 H -0.219966 0.303534 0.870389 0.037 Uiso 1 1 calc R U . . .
C26 C 0.07495(18) 0.12405(15) 1.09888(13) 0.0322(4) Uani 1 1 d . . . . .
C18 C 0.33829(18) 0.65496(14) 0.76966(13) 0.0332(4) Uani 1 1 d . . . . .
H18 H 0.364597 0.676053 0.829863 0.040 Uiso 1 1 calc R U . . .
C13 C 0.74423(17) 0.11021(16) 0.64371(13) 0.0350(4) Uani 1 1 d . . . . .
H13 H 0.813682 0.149309 0.612513 0.042 Uiso 1 1 calc R U . . .
C24 C 0.18095(17) 0.28329(14) 1.10548(13) 0.0314(4) Uani 1 1 d . . . . .
H24 H 0.174740 0.359345 1.127533 0.038 Uiso 1 1 calc R U . . .
C28 C 0.31695(17) 0.10679(14) 1.01583(13) 0.0306(3) Uani 1 1 d . . . . .
H28 H 0.402579 0.063348 0.976150 0.037 Uiso 1 1 calc R U . . .
C27 C 0.20164(18) 0.06013(14) 1.04250(13) 0.0335(4) Uani 1 1 d . . . . .
H27 H 0.208990 -0.016757 1.022031 0.040 Uiso 1 1 calc R U . . .
C11 C 0.68200(17) -0.06291(15) 0.71189(13) 0.0329(4) Uani 1 1 d . . . . .
H11 H 0.708794 -0.142928 0.727209 0.039 Uiso 1 1 calc R U . . .
C33 C 0.2292(2) 0.39133(15) 0.39933(13) 0.0358(4) Uani 1 1 d . . . . .
C12 C 0.78348(17) -0.00611(16) 0.66630(13) 0.0359(4) Uani 1 1 d . . . . .
H12 H 0.879502 -0.046875 0.650661 0.043 Uiso 1 1 calc R U . . .
C25 C 0.06585(18) 0.23575(15) 1.13019(13) 0.0339(4) Uani 1 1 d . . . . .
H25 H -0.020081 0.279910 1.168890 0.041 Uiso 1 1 calc R U . . .
C32 C 0.35396(18) 0.32739(15) 0.42471(13) 0.0346(4) Uani 1 1 d . . . . .
H32 H 0.438644 0.349621 0.397434 0.042 Uiso 1 1 calc R U . . .
C35 C 0.10687(17) 0.26571(16) 0.50755(14) 0.0364(4) Uani 1 1 d . . . . .
H35 H 0.021536 0.245467 0.536879 0.044 Uiso 1 1 calc R U . . .
C22 C 0.3036(2) 0.51181(16) 0.66414(14) 0.0376(4) Uani 1 1 d . . . . .
H22 H 0.305833 0.433798 0.650841 0.045 Uiso 1 1 calc R U . . .
C34 C 0.1068(2) 0.35864(17) 0.44127(15) 0.0429(4) Uani 1 1 d . . . . .
H34 H 0.020802 0.400997 0.424134 0.051 Uiso 1 1 calc R U . . .
C19 C 0.29518(19) 0.73961(15) 0.69997(15) 0.0397(4) Uani 1 1 d . . . . .
H19 H 0.292744 0.817843 0.712561 0.048 Uiso 1 1 calc R U . . .
C20 C 0.2558(2) 0.71115(17) 0.61255(15) 0.0419(4) Uani 1 1 d . . . . .
H20 H 0.225778 0.769277 0.564860 0.050 Uiso 1 1 calc R U . . .
C21 C 0.2606(2) 0.59731(17) 0.59511(15) 0.0444(5) Uani 1 1 d . . . . .
H21 H 0.233889 0.577128 0.534733 0.053 Uiso 1 1 calc R U . . .
C29 C -0.0504(2) 0.07278(17) 1.12726(15) 0.0415(4) Uani 1 1 d . . . . .
H29A H -0.028626 -0.003178 1.094172 0.062 Uiso 1 1 calc R U . . .
H29B H -0.130838 0.123966 1.103636 0.062 Uiso 1 1 calc R U . . .
H29C H -0.073314 0.064202 1.202433 0.062 Uiso 1 1 calc R U . . .
C36 C 0.2286(3) 0.49223(17) 0.32639(15) 0.0527(5) Uani 1 1 d . . . . .
H36A H 0.273943 0.546290 0.351445 0.079 Uiso 1 1 calc R U . . .
H36B H 0.131530 0.531794 0.322914 0.079 Uiso 1 1 calc R U . . .
H36C H 0.279929 0.464170 0.257416 0.079 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
S2 O3 1.5914(11) . ?
S2 O4 1.4275(12) . ?
S2 O5 1.4254(12) . ?
S2 C23 1.7464(16) . ?
S1 O1 1.4199(11) . ?
S1 O2 1.4303(11) . ?
S1 N1 1.6991(12) . ?
S1 C30 1.7539(15) . ?
O3 C15 1.4378(17) . ?
N1 C1 1.4378(17) . ?
N1 C8 1.4278(18) . ?
C1 C9 1.469(2) . ?
C1 C2 1.362(2) . ?
C9 C10 1.399(2) . ?
C9 C14 1.400(2) . ?
C8 C3 1.402(2) . ?
C8 C7 1.393(2) . ?
C2 C15 1.478(2) . ?
C2 C3 1.448(2) . ?
C15 C16 1.327(2) . ?
C3 C4 1.400(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.385(2) . ?
C7 H7 0.9500 . ?
C7 C6 1.384(2) . ?
C17 C16 1.471(2) . ?
C17 C18 1.393(2) . ?
C17 C22 1.396(2) . ?
C30 C31 1.393(2) . ?
C30 C35 1.385(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.382(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.380(2) . ?
C23 C24 1.383(2) . ?
C23 C28 1.388(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.393(2) . ?
C14 H14 0.9500 . ?
C14 C13 1.382(2) . ?
C16 H16 0.9500 . ?
C6 H6 0.9500 . ?
C26 C27 1.392(2) . ?
C26 C25 1.391(2) . ?
C26 C29 1.507(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.384(2) . ?
C13 H13 0.9500 . ?
C13 C12 1.382(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.386(2) . ?
C28 H28 0.9500 . ?
C28 C27 1.383(2) . ?
C27 H27 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.386(2) . ?
C33 C32 1.390(2) . ?
C33 C34 1.383(3) . ?
C33 C36 1.508(2) . ?
C12 H12 0.9500 . ?
C25 H25 0.9500 . ?
C32 H32 0.9500 . ?
C35 H35 0.9500 . ?
C35 C34 1.382(3) . ?
C22 H22 0.9500 . ?
C22 C21 1.384(2) . ?
C34 H34 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.376(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.377(3) . ?
C21 H21 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 S2 C23 103.86(7) . . ?
O4 S2 O3 109.94(6) . . ?
O4 S2 C23 109.04(7) . . ?
O5 S2 O3 102.73(7) . . ?
O5 S2 O4 119.56(7) . . ?
O5 S2 C23 110.46(7) . . ?
O1 S1 O2 120.25(7) . . ?
O1 S1 N1 106.86(6) . . ?
O1 S1 C30 109.95(7) . . ?
O2 S1 N1 105.61(6) . . ?
O2 S1 C30 109.27(7) . . ?
N1 S1 C30 103.49(6) . . ?
C15 O3 S2 119.75(9) . . ?
C1 N1 S1 119.95(9) . . ?
C8 N1 S1 118.68(10) . . ?
C8 N1 C1 106.76(11) . . ?
N1 C1 C9 123.36(12) . . ?
C2 C1 N1 109.08(12) . . ?
C2 C1 C9 127.23(13) . . ?
C10 C9 C1 121.30(13) . . ?
C10 C9 C14 118.84(14) . . ?
C14 C9 C1 119.68(14) . . ?
C3 C8 N1 108.25(12) . . ?
C7 C8 N1 129.64(14) . . ?
C7 C8 C3 121.92(14) . . ?
C1 C2 C15 125.86(13) . . ?
C1 C2 C3 108.59(13) . . ?
C3 C2 C15 125.11(13) . . ?
O3 C15 C2 113.33(12) . . ?
C16 C15 O3 116.54(13) . . ?
C16 C15 C2 130.06(14) . . ?
C8 C3 C2 107.32(13) . . ?
C4 C3 C8 119.54(14) . . ?
C4 C3 C2 132.91(14) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.09(15) . . ?
C11 C10 H10 120.0 . . ?
C8 C7 H7 121.3 . . ?
C6 C7 C8 117.38(15) . . ?
C6 C7 H7 121.3 . . ?
C18 C17 C16 117.83(14) . . ?
C18 C17 C22 117.76(15) . . ?
C22 C17 C16 124.08(15) . . ?
C31 C30 S1 119.31(12) . . ?
C35 C30 S1 120.18(12) . . ?
C35 C30 C31 120.51(14) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 C3 118.58(15) . . ?
C5 C4 H4 120.7 . . ?
C30 C31 H31 120.6 . . ?
C32 C31 C30 118.86(15) . . ?
C32 C31 H31 120.6 . . ?
C24 C23 S2 119.82(12) . . ?
C24 C23 C28 121.54(15) . . ?
C28 C23 S2 118.59(12) . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 121.06(15) . . ?
C6 C5 H5 119.5 . . ?
C9 C14 H14 119.8 . . ?
C13 C14 C9 120.37(15) . . ?
C13 C14 H14 119.8 . . ?
C15 C16 C17 128.74(14) . . ?
C15 C16 H16 115.6 . . ?
C17 C16 H16 115.6 . . ?
C7 C6 C5 121.50(15) . . ?
C7 C6 H6 119.2 . . ?
C5 C6 H6 119.3 . . ?
C27 C26 C29 120.73(16) . . ?
C25 C26 C27 119.11(15) . . ?
C25 C26 C29 120.16(16) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 C17 121.20(16) . . ?
C19 C18 H18 119.4 . . ?
C14 C13 H13 119.7 . . ?
C14 C13 C12 120.51(15) . . ?
C12 C13 H13 119.7 . . ?
C23 C24 H24 120.5 . . ?
C23 C24 C25 119.05(15) . . ?
C25 C24 H24 120.5 . . ?
C23 C28 H28 120.7 . . ?
C27 C28 C23 118.61(16) . . ?
C27 C28 H28 120.7 . . ?
C26 C27 H27 119.5 . . ?
C28 C27 C26 121.04(15) . . ?
C28 C27 H27 119.5 . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.56(16) . . ?
C12 C11 H11 119.7 . . ?
C32 C33 C36 120.58(17) . . ?
C34 C33 C32 118.24(15) . . ?
C34 C33 C36 121.17(17) . . ?
C13 C12 C11 119.63(15) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C26 C25 H25 119.7 . . ?
C24 C25 C26 120.63(16) . . ?
C24 C25 H25 119.7 . . ?
C31 C32 C33 121.64(16) . . ?
C31 C32 H32 119.2 . . ?
C33 C32 H32 119.2 . . ?
C30 C35 H35 120.4 . . ?
C34 C35 C30 119.26(16) . . ?
C34 C35 H35 120.4 . . ?
C17 C22 H22 119.8 . . ?
C21 C22 C17 120.47(17) . . ?
C21 C22 H22 119.8 . . ?
C33 C34 H34 119.3 . . ?
C35 C34 C33 121.45(16) . . ?
C35 C34 H34 119.3 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.40(17) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 120.4 . . ?
C19 C20 C21 119.12(16) . . ?
C21 C20 H20 120.4 . . ?
C22 C21 H21 119.5 . . ?
C20 C21 C22 121.04(17) . . ?
C20 C21 H21 119.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 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
S2 O3 C15 C2 -99.31(13) . . . . ?
S2 O3 C15 C16 83.41(15) . . . . ?
S2 C23 C24 C25 -178.05(12) . . . . ?
S2 C23 C28 C27 177.13(12) . . . . ?
S1 N1 C1 C9 -47.87(17) . . . . ?
S1 N1 C1 C2 138.29(11) . . . . ?
S1 N1 C8 C3 -139.12(10) . . . . ?
S1 N1 C8 C7 45.85(19) . . . . ?
S1 C30 C31 C32 -178.46(13) . . . . ?
S1 C30 C35 C34 -179.91(14) . . . . ?
O1 S1 N1 C1 50.49(12) . . . . ?
O1 S1 N1 C8 -175.52(10) . . . . ?
O1 S1 C30 C31 -31.69(14) . . . . ?
O1 S1 C30 C35 148.72(13) . . . . ?
O3 S2 C23 C24 -121.98(13) . . . . ?
O3 S2 C23 C28 60.40(13) . . . . ?
O3 C15 C16 C17 167.07(14) . . . . ?
O2 S1 N1 C1 179.63(10) . . . . ?
O2 S1 N1 C8 -46.38(12) . . . . ?
O2 S1 C30 C31 -165.69(12) . . . . ?
O2 S1 C30 C35 14.73(16) . . . . ?
O4 S2 O3 C15 -51.11(12) . . . . ?
O4 S2 C23 C24 -4.81(15) . . . . ?
O4 S2 C23 C28 177.58(12) . . . . ?
O5 S2 O3 C15 -179.42(10) . . . . ?
O5 S2 C23 C24 128.49(13) . . . . ?
O5 S2 C23 C28 -49.12(14) . . . . ?
N1 S1 C30 C31 82.16(13) . . . . ?
N1 S1 C30 C35 -97.42(14) . . . . ?
N1 C1 C9 C10 -45.6(2) . . . . ?
N1 C1 C9 C14 139.42(14) . . . . ?
N1 C1 C2 C15 173.11(13) . . . . ?
N1 C1 C2 C3 0.49(16) . . . . ?
N1 C8 C3 C2 0.02(15) . . . . ?
N1 C8 C3 C4 -175.23(13) . . . . ?
N1 C8 C7 C6 173.33(14) . . . . ?
C1 N1 C8 C3 0.26(15) . . . . ?
C1 N1 C8 C7 -174.76(15) . . . . ?
C1 C9 C10 C11 -175.08(14) . . . . ?
C1 C9 C14 C13 174.86(14) . . . . ?
C1 C2 C15 O3 -51.35(19) . . . . ?
C1 C2 C15 C16 125.47(19) . . . . ?
C1 C2 C3 C8 -0.32(16) . . . . ?
C1 C2 C3 C4 174.04(16) . . . . ?
C9 C1 C2 C15 -0.4(2) . . . . ?
C9 C1 C2 C3 -173.04(13) . . . . ?
C9 C10 C11 C12 0.3(2) . . . . ?
C9 C14 C13 C12 0.3(2) . . . . ?
C8 N1 C1 C9 173.36(13) . . . . ?
C8 N1 C1 C2 -0.47(15) . . . . ?
C8 C3 C4 C5 0.8(2) . . . . ?
C8 C7 C6 C5 0.9(2) . . . . ?
C2 C1 C9 C10 127.08(16) . . . . ?
C2 C1 C9 C14 -47.9(2) . . . . ?
C2 C15 C16 C17 -9.7(3) . . . . ?
C2 C3 C4 C5 -172.98(15) . . . . ?
C15 C2 C3 C8 -173.01(13) . . . . ?
C15 C2 C3 C4 1.3(3) . . . . ?
C3 C8 C7 C6 -1.1(2) . . . . ?
C3 C2 C15 O3 120.09(15) . . . . ?
C3 C2 C15 C16 -63.1(2) . . . . ?
C3 C4 C5 C6 -1.1(2) . . . . ?
C10 C9 C14 C13 -0.2(2) . . . . ?
C10 C11 C12 C13 -0.2(2) . . . . ?
C7 C8 C3 C2 175.51(13) . . . . ?
C7 C8 C3 C4 0.3(2) . . . . ?
C17 C18 C19 C20 0.4(3) . . . . ?
C17 C22 C21 C20 -0.2(3) . . . . ?
C30 S1 N1 C1 -65.57(12) . . . . ?
C30 S1 N1 C8 68.42(11) . . . . ?
C30 C31 C32 C33 -1.9(3) . . . . ?
C30 C35 C34 C33 -1.4(3) . . . . ?
C4 C5 C6 C7 0.2(2) . . . . ?
C31 C30 C35 C34 0.5(3) . . . . ?
C23 S2 O3 C15 65.44(11) . . . . ?
C23 C24 C25 C26 0.6(2) . . . . ?
C23 C28 C27 C26 1.3(2) . . . . ?
C14 C9 C10 C11 -0.1(2) . . . . ?
C14 C13 C12 C11 -0.1(2) . . . . ?
C16 C17 C18 C19 173.23(16) . . . . ?
C16 C17 C22 C21 -172.86(17) . . . . ?
C18 C17 C16 C15 164.69(16) . . . . ?
C18 C17 C22 C21 0.3(3) . . . . ?
C18 C19 C20 C21 -0.3(3) . . . . ?
C24 C23 C28 C27 -0.4(2) . . . . ?
C28 C23 C24 C25 -0.5(2) . . . . ?
C27 C26 C25 C24 0.2(2) . . . . ?
C25 C26 C27 C28 -1.2(2) . . . . ?
C32 C33 C34 C35 0.6(3) . . . . ?
C35 C30 C31 C32 1.1(2) . . . . ?
C22 C17 C16 C15 -22.2(3) . . . . ?
C22 C17 C18 C19 -0.3(3) . . . . ?
C34 C33 C32 C31 1.1(3) . . . . ?
C19 C20 C21 C22 0.3(3) . . . . ?
C29 C26 C27 C28 179.74(16) . . . . ?
C29 C26 C25 C24 179.29(16) . . . . ?
C36 C33 C32 C31 -177.81(17) . . . . ?
C36 C33 C34 C35 179.50(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.233
_oxdiff_exptl_absorpt_empirical_full_min 0.654
