# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_sad
_database_code_depnum_ccdc_archive 'CCDC 2431409'
loop_
_audit_author_name
_audit_author_address
'Dongyuan Ju'
;Jilin University
China
;
_audit_update_record             
;
2025-03-14 deposited with the CCDC.	2025-11-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H23 N O4 S'
_chemical_formula_sum            'C24 H23 N O4 S'
_chemical_formula_weight         421.49

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   17.209(2)
_cell_length_b                   8.9721(7)
_cell_length_c                   15.6404(15)
_cell_angle_alpha                90
_cell_angle_beta                 116.759(3)
_cell_angle_gamma                90
_cell_volume                     2156.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    15030
_cell_measurement_theta_min      2.605
_cell_measurement_theta_max      25.457

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_F_000             888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_exptl_absorpt_coefficient_mu    0.180
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9686
_exptl_absorpt_correction_T_max  0.9814
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean '100 cm'
_diffrn_reflns_number            15030
_diffrn_reflns_av_unetI/netI     0.0155
_diffrn_reflns_av_R_equivalents  0.0173
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.605
_diffrn_reflns_theta_max         25.457
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.978
_reflns_number_total             3890
_reflns_number_gt                3579
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_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)+(0.0524P)²+0.8560P] 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         3890
_refine_ls_number_parameters     280
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0371
_refine_ls_wR_factor_ref         0.1035
_refine_ls_wR_factor_gt          0.1002
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_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 0.29440(2) 0.20361(4) 0.50482(3) 0.03301(13) Uani 1 1 d . . . . .
O1 O 0.34005(8) 0.22737(13) 0.44906(8) 0.0459(3) Uani 1 1 d . . . . .
O2 O 0.25061(8) 0.06589(11) 0.49863(8) 0.0441(3) Uani 1 1 d . . . . .
O3 O 0.24889(8) 0.68453(11) 0.36568(9) 0.0416(3) Uani 1 1 d . . . . .
O4 O 0.3277(2) 0.6286(3) 0.2917(3) 0.0709(8) Uani 0.6 1 d . . P A 1
O4' O 0.3684(3) 0.6218(5) 0.3609(4) 0.0721(12) Uani 0.4 1 d . . P A 2
N1 N 0.21969(8) 0.33275(13) 0.47292(9) 0.0317(3) Uani 1 1 d . . . . .
C1 C 0.36759(9) 0.23543(16) 0.62521(11) 0.0326(3) Uani 1 1 d . . . . .
C2 C 0.44120(11) 0.3211(2) 0.64842(13) 0.0478(4) Uani 1 1 d . . . . .
H2 H 0.454018 0.359320 0.599543 0.057 Uiso 1 1 calc R U . . .
C3 C 0.49563(12) 0.3502(2) 0.74323(15) 0.0574(5) Uani 1 1 d . . . . .
H3 H 0.546277 0.408818 0.759235 0.069 Uiso 1 1 calc R U . . .
C4 C 0.47844(11) 0.2962(2) 0.81578(13) 0.0461(4) Uani 1 1 d . . . . .
C5 C 0.40563(11) 0.2076(2) 0.79109(12) 0.0436(4) Uani 1 1 d . . . . .
H5 H 0.393480 0.167722 0.840067 0.052 Uiso 1 1 calc R U . . .
C6 C 0.35050(10) 0.17615(18) 0.69674(11) 0.0382(3) Uani 1 1 d . . . . .
H6 H 0.301096 0.114262 0.680850 0.046 Uiso 1 1 calc R U . . .
C7 C 0.53719(14) 0.3301(3) 0.91939(15) 0.0713(6) Uani 1 1 d . . . . .
H7A H 0.514237 0.282240 0.959636 0.107 Uiso 1 1 calc R U . . .
H7B H 0.595726 0.291960 0.936528 0.107 Uiso 1 1 calc R U . . .
H7C H 0.539861 0.438145 0.929468 0.107 Uiso 1 1 calc R U . . .
C8 C 0.24689(9) 0.48929(15) 0.46988(10) 0.0302(3) Uani 1 1 d . . . . .
H8 H 0.311118 0.497839 0.510753 0.036 Uiso 1 1 calc R U . . .
C9 C 0.20069(9) 0.57433(16) 0.51629(10) 0.0310(3) Uani 1 1 d . . . . .
C10 C 0.14965(9) 0.48064(17) 0.53986(10) 0.0332(3) Uani 1 1 d . . . . .
C11 C 0.15425(10) 0.32370(17) 0.50995(12) 0.0386(3) Uani 1 1 d . . . . .
H11A H 0.173408 0.254600 0.565056 0.046 Uiso 1 1 calc R U . . .
H11B H 0.097149 0.290322 0.459451 0.046 Uiso 1 1 calc R U . . .
C12 C 0.20702(11) 0.72524(17) 0.53845(11) 0.0397(4) Uani 1 1 d . . . . .
H12 H 0.242285 0.789637 0.522382 0.048 Uiso 1 1 calc R U . . .
C13 C 0.16050(12) 0.7790(2) 0.58460(12) 0.0472(4) Uani 1 1 d . . . . .
H13 H 0.163867 0.881918 0.600205 0.057 Uiso 1 1 calc R U . . .
C14 C 0.10922(11) 0.6860(2) 0.60843(12) 0.0491(4) Uani 1 1 d . . . . .
H14 H 0.077944 0.725383 0.640203 0.059 Uiso 1 1 calc R U . . .
C15 C 0.10317(10) 0.5353(2) 0.58620(11) 0.0430(4) Uani 1 1 d . . . . .
H15 H 0.067956 0.470947 0.602355 0.052 Uiso 1 1 calc R U . . .
C16 C 0.22580(10) 0.52845(15) 0.36595(10) 0.0327(3) Uani 1 1 d . . . . .
H16 H 0.264168 0.467070 0.347178 0.039 Uiso 1 1 calc R U . . .
C17 C 0.13344(10) 0.50726(15) 0.29157(10) 0.0327(3) Uani 1 1 d . . . . .
C18 C 0.11581(11) 0.40740(17) 0.21684(12) 0.0405(4) Uani 1 1 d . . . . .
H18 H 0.161617 0.348866 0.216364 0.049 Uiso 1 1 calc R U . . .
C19 C 0.03294(12) 0.39259(19) 0.14381(12) 0.0482(4) Uani 1 1 d . . . . .
H19 H 0.022012 0.324669 0.093055 0.058 Uiso 1 1 calc R U . . .
C20 C -0.03461(12) 0.47606(19) 0.14384(12) 0.0464(4) Uani 1 1 d . . . . .
H20 H -0.091874 0.465659 0.093367 0.056 Uiso 1 1 calc R U . . .
C21 C -0.01818(11) 0.5743(2) 0.21758(12) 0.0471(4) Uani 1 1 d . . . . .
H21 H -0.064463 0.631055 0.218366 0.057 Uiso 1 1 calc R U . . .
C22 C 0.06549(11) 0.59094(18) 0.29070(11) 0.0411(4) Uani 1 1 d . . . . .
H22 H 0.076317 0.660370 0.340673 0.049 Uiso 1 1 calc R U . . .
C23 C 0.30700(12) 0.71838(19) 0.33589(14) 0.0488(4) Uani 1 1 d . . . . .
C24 C 0.31739(13) 0.8813(2) 0.32749(13) 0.0527(5) Uani 1 1 d . . . . .
H24A H 0.297180 0.934951 0.368331 0.079 Uiso 1 1 calc R U . . .
H24B H 0.378890 0.904270 0.347853 0.079 Uiso 1 1 calc R U . . .
H24C H 0.282953 0.912225 0.260764 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
S1 O2 1.4277(11) . ?
S1 O1 1.4283(11) . ?
S1 N1 1.6330(12) . ?
S1 C1 1.7543(16) . ?
O3 C23 1.3148(19) . ?
O3 C16 1.4562(16) . ?
O4 C23 1.214(3) . ?
O4' C23 1.284(5) . ?
N1 C11 1.4824(19) . ?
N1 C8 1.4879(17) . ?
C1 C2 1.383(2) . ?
C1 C6 1.385(2) . ?
C2 C3 1.376(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.383(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(2) . ?
C4 C7 1.505(3) . ?
C5 C6 1.377(2) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.5035(19) . ?
C8 C16 1.538(2) . ?
C8 H8 1.0000 . ?
C9 C10 1.380(2) . ?
C9 C12 1.390(2) . ?
C10 C15 1.388(2) . ?
C10 C11 1.497(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.384(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.382(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.388(3) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.500(2) . ?
C16 H16 1.0000 . ?
C17 C22 1.384(2) . ?
C17 C18 1.393(2) . ?
C18 C19 1.375(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.383(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.376(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.386(2) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.486(2) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 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
O2 S1 O1 120.42(7) . . ?
O2 S1 N1 105.93(7) . . ?
O1 S1 N1 106.34(6) . . ?
O2 S1 C1 108.40(7) . . ?
O1 S1 C1 107.74(7) . . ?
N1 S1 C1 107.37(7) . . ?
C23 O3 C16 118.37(12) . . ?
C11 N1 C8 111.68(11) . . ?
C11 N1 S1 118.28(10) . . ?
C8 N1 S1 117.63(9) . . ?
C2 C1 C6 120.26(15) . . ?
C2 C1 S1 120.15(12) . . ?
C6 C1 S1 119.58(12) . . ?
C3 C2 C1 119.13(15) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C2 C3 C4 121.63(16) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C3 C4 C5 118.28(16) . . ?
C3 C4 C7 121.63(17) . . ?
C5 C4 C7 120.09(17) . . ?
C6 C5 C4 121.13(15) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C5 C6 C1 119.52(15) . . ?
C5 C6 H6 120.2 . . ?
C1 C6 H6 120.2 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 C9 102.78(11) . . ?
N1 C8 C16 108.75(11) . . ?
C9 C8 C16 118.02(12) . . ?
N1 C8 H8 109.0 . . ?
C9 C8 H8 109.0 . . ?
C16 C8 H8 109.0 . . ?
C10 C9 C12 120.97(14) . . ?
C10 C9 C8 110.99(12) . . ?
C12 C9 C8 128.00(14) . . ?
C9 C10 C15 120.64(14) . . ?
C9 C10 C11 111.08(13) . . ?
C15 C10 C11 128.27(14) . . ?
N1 C11 C10 103.12(11) . . ?
N1 C11 H11A 111.1 . . ?
C10 C11 H11A 111.1 . . ?
N1 C11 H11B 111.1 . . ?
C10 C11 H11B 111.1 . . ?
H11A C11 H11B 109.1 . . ?
C13 C12 C9 118.10(16) . . ?
C13 C12 H12 121.0 . . ?
C9 C12 H12 121.0 . . ?
C14 C13 C12 121.30(16) . . ?
C14 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C13 C14 C15 120.37(15) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C14 C15 C10 118.62(16) . . ?
C14 C15 H15 120.7 . . ?
C10 C15 H15 120.7 . . ?
O3 C16 C17 108.35(11) . . ?
O3 C16 C8 106.73(11) . . ?
C17 C16 C8 117.00(11) . . ?
O3 C16 H16 108.2 . . ?
C17 C16 H16 108.2 . . ?
C8 C16 H16 108.2 . . ?
C22 C17 C18 118.46(15) . . ?
C22 C17 C16 122.29(13) . . ?
C18 C17 C16 119.10(13) . . ?
C19 C18 C17 120.78(15) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C18 C19 C20 120.34(16) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C21 C20 C19 119.45(16) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C20 C21 C22 120.38(16) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C17 C22 C21 120.58(15) . . ?
C17 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
O4 C23 O3 120.87(19) . . ?
O4' C23 O3 112.9(3) . . ?
O4 C23 C24 121.65(19) . . ?
O4' C23 C24 125.1(2) . . ?
O3 C23 C24 113.55(15) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

_refine_diff_density_max         0.254
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.035

####################################################################### 
# 
# 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_jdy_202503_0m
_database_code_depnum_ccdc_archive 'CCDC 2471739'
loop_
_audit_author_name
_audit_author_address
'Dongyuan Ju'
;Jilin University
China
;
_audit_update_record             
;
2025-07-10 deposited with the CCDC.	2025-11-26 downloaded from the CCDC.
;
_audit_creation_date             2025-07-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7224)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H25 N O5 S'
_chemical_formula_sum            'C25 H25 N O5 S'
_chemical_formula_weight         451.52
_chemical_absolute_configuration ?
_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      orthorhombic
_space_group_IT_number           20
_space_group_name_H-M_alt        'C 2 2 21'
_space_group_name_Hall           'C 2c 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   11.9728(5)
_cell_length_b                   12.8627(6)
_cell_length_c                   30.3408(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4672.6(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9786
_cell_measurement_temperature    299.00
_cell_measurement_theta_max      25.37
_cell_measurement_theta_min      3.40
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.174
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6286
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0989 before and 0.0425 after correction.
The Ratio of minimum to maximum transmission is 0.8435.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            15796
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.375
_diffrn_reflns_theta_min         3.403
_diffrn_ambient_temperature      299.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.794
_reflns_Friedel_fraction_full    0.989
_reflns_Friedel_fraction_max     0.987
_reflns_number_gt                3894
_reflns_number_total             4238
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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         0.172
_refine_diff_density_min         -0.207
_refine_diff_density_rms         0.024
_refine_ls_abs_structure_details 
;
 Flack x determined using 1635 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.03(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         4238
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0308
_refine_ls_restrained_S_all      1.039
_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)+(0.0460P)²+0.9566P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0787
_refine_ls_wR_factor_ref         0.0829
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1), C4(H4)
2.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B)
2.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C20(H20), C16(H16), C21(H21), C14(H14), C15(H15), C8(H8), C23(H23),
 C9(H9), C11(H11), C10(H10), C22(H22)
2.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C3(H3A,H3B,H3C), C25(H25A,H25B,H25C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.50071(6) 0.52196(4) 0.60330(2) 0.05414(18) Uani 1 1 d . . . . .
O1 O 0.79506(14) 0.47495(15) 0.61906(6) 0.0594(4) Uani 1 1 d . . . . .
O5 O 0.58583(17) 0.55647(15) 0.57392(7) 0.0728(5) Uani 1 1 d . . . . .
O3 O 0.81271(17) 0.34318(15) 0.81930(6) 0.0629(5) Uani 1 1 d . . . . .
O4 O 0.44011(19) 0.59522(14) 0.62960(8) 0.0787(6) Uani 1 1 d . . . . .
N1 N 0.55964(16) 0.44159(15) 0.63835(6) 0.0487(5) Uani 1 1 d . . . . .
C13 C 0.7490(2) 0.44911(18) 0.71194(8) 0.0490(5) Uani 1 1 d . . . . .
H13 H 0.720807 0.510923 0.700585 0.059 Uiso 1 1 calc R U . . .
C20 C 0.4344(2) 0.3998(2) 0.53433(8) 0.0566(6) Uani 1 1 d . . . . .
H20 H 0.508366 0.401263 0.524979 0.068 Uiso 1 1 calc R U . . .
C1 C 0.75761(19) 0.37516(19) 0.63441(8) 0.0480(5) Uani 1 1 d . . . . .
H1 H 0.802785 0.321372 0.620073 0.058 Uiso 1 1 calc R U . . .
C16 C 0.7633(2) 0.43878(17) 0.75696(8) 0.0495(5) Uani 1 1 d . . . . .
H16 H 0.744858 0.493587 0.775579 0.059 Uiso 1 1 calc R U . . .
C7 C 0.58804(18) 0.26145(18) 0.63929(7) 0.0452(5) Uani 1 1 d . . . . .
C12 C 0.77630(17) 0.36825(18) 0.68338(8) 0.0446(5) Uani 1 1 d . . . . .
C4 C 0.63468(19) 0.36011(17) 0.62031(7) 0.0445(5) Uani 1 1 d . . . . .
H4 H 0.629276 0.358620 0.588091 0.053 Uiso 1 1 calc R U . . .
C19 C 0.4026(2) 0.45138(17) 0.57246(8) 0.0478(5) Uani 1 1 d . . . . .
C17 C 0.8050(2) 0.34679(19) 0.77449(8) 0.0492(5) Uani 1 1 d . . . . .
C21 C 0.2919(2) 0.4493(2) 0.58579(9) 0.0588(6) Uani 1 1 d . . . . .
H21 H 0.270472 0.483414 0.611462 0.071 Uiso 1 1 calc R U . . .
C6 C 0.5066(2) 0.2829(2) 0.67023(7) 0.0514(5) Uani 1 1 d . . . . .
C5 C 0.4858(2) 0.3979(2) 0.67295(8) 0.0575(6) Uani 1 1 d . . . . .
H5A H 0.408078 0.413977 0.666980 0.069 Uiso 1 1 calc R U . . .
H5B H 0.505483 0.424709 0.701798 0.069 Uiso 1 1 calc R U . . .
C14 C 0.8190(2) 0.2777(2) 0.70145(8) 0.0550(6) Uani 1 1 d . . . . .
H14 H 0.838553 0.223113 0.682890 0.066 Uiso 1 1 calc R U . . .
C15 C 0.8334(2) 0.26654(19) 0.74661(9) 0.0581(6) Uani 1 1 d . . . . .
H15 H 0.862225 0.205005 0.758013 0.070 Uiso 1 1 calc R U . . .
O2 O 0.8499(4) 0.4049(3) 0.55592(10) 0.1422(15) Uani 1 1 d . . . . .
C8 C 0.6215(2) 0.1603(2) 0.63132(9) 0.0570(6) Uani 1 1 d . . . . .
H8 H 0.675782 0.146008 0.610268 0.068 Uiso 1 1 calc R U . . .
C24 C 0.2445(3) 0.3432(2) 0.52327(10) 0.0700(8) Uani 1 1 d . . . . .
C23 C 0.3546(3) 0.3459(2) 0.51033(9) 0.0674(7) Uani 1 1 d . . . . .
H23 H 0.375972 0.310784 0.484902 0.081 Uiso 1 1 calc R U . . .
C9 C 0.5727(3) 0.0808(2) 0.65523(10) 0.0684(7) Uani 1 1 d . . . . .
H9 H 0.593800 0.012350 0.650047 0.082 Uiso 1 1 calc R U . . .
C11 C 0.4587(2) 0.2028(3) 0.69438(10) 0.0681(8) Uani 1 1 d . . . . .
H11 H 0.404254 0.216621 0.715452 0.082 Uiso 1 1 calc R U . . .
C10 C 0.4935(3) 0.1023(2) 0.68645(11) 0.0747(8) Uani 1 1 d . . . . .
H10 H 0.462551 0.048053 0.702633 0.090 Uiso 1 1 calc R U . . .
C22 C 0.2135(2) 0.3969(3) 0.56115(10) 0.0702(8) Uani 1 1 d . . . . .
H22 H 0.139108 0.397431 0.569911 0.084 Uiso 1 1 calc R U . . .
C2 C 0.8380(3) 0.4800(3) 0.57842(10) 0.0764(8) Uani 1 1 d . . . . .
C18 C 0.8575(4) 0.2506(3) 0.83859(10) 0.0879(10) Uani 1 1 d . . . . .
H18A H 0.929706 0.236609 0.826168 0.132 Uiso 1 1 calc R U . . .
H18B H 0.808439 0.193288 0.832683 0.132 Uiso 1 1 calc R U . . .
H18C H 0.864480 0.259928 0.869865 0.132 Uiso 1 1 calc R U . . .
C3 C 0.8637(3) 0.5880(3) 0.56510(11) 0.0924(12) Uani 1 1 d . . . . .
H3A H 0.795308 0.625416 0.560506 0.139 Uiso 1 1 calc R U . . .
H3B H 0.906166 0.587309 0.538258 0.139 Uiso 1 1 calc R U . . .
H3C H 0.906289 0.621356 0.587870 0.139 Uiso 1 1 calc R U . . .
C25 C 0.1580(4) 0.2830(4) 0.49735(15) 0.1128(15) Uani 1 1 d . . . . .
H25A H 0.194712 0.239430 0.476131 0.169 Uiso 1 1 calc R U . . .
H25B H 0.109349 0.330665 0.482375 0.169 Uiso 1 1 calc R U . . .
H25C H 0.114957 0.240581 0.517106 0.169 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 O5 1.425(2) . ?
S1 O4 1.432(2) . ?
S1 N1 1.642(2) . ?
S1 C19 1.755(2) . ?
O1 C1 1.437(3) . ?
O1 C2 1.338(3) . ?
O3 C17 1.363(3) . ?
O3 C18 1.431(3) . ?
N1 C4 1.485(3) . ?
N1 C5 1.483(3) . ?
C13 H13 0.9300 . ?
C13 C16 1.383(4) . ?
C13 C12 1.393(3) . ?
C20 H20 0.9300 . ?
C20 C19 1.387(3) . ?
C20 C23 1.387(4) . ?
C1 H1 0.9800 . ?
C1 C12 1.505(3) . ?
C1 C4 1.545(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.390(3) . ?
C7 C4 1.501(3) . ?
C7 C6 1.381(3) . ?
C7 C8 1.382(3) . ?
C12 C14 1.385(3) . ?
C4 H4 0.9800 . ?
C19 C21 1.386(4) . ?
C17 C15 1.377(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.375(4) . ?
C6 C5 1.503(4) . ?
C6 C11 1.388(4) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C14 H14 0.9300 . ?
C14 C15 1.389(4) . ?
C15 H15 0.9300 . ?
O2 C2 1.191(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.383(4) . ?
C24 C23 1.376(5) . ?
C24 C22 1.391(4) . ?
C24 C25 1.514(4) . ?
C23 H23 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.368(5) . ?
C11 H11 0.9300 . ?
C11 C10 1.380(4) . ?
C10 H10 0.9300 . ?
C22 H22 0.9300 . ?
C2 C3 1.478(5) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 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
O5 S1 O4 120.40(13) . . ?
O5 S1 N1 107.09(11) . . ?
O5 S1 C19 107.85(13) . . ?
O4 S1 N1 105.72(12) . . ?
O4 S1 C19 107.35(12) . . ?
N1 S1 C19 107.89(11) . . ?
C2 O1 C1 117.5(2) . . ?
C17 O3 C18 117.5(2) . . ?
C4 N1 S1 117.75(15) . . ?
C5 N1 S1 116.14(15) . . ?
C5 N1 C4 110.74(18) . . ?
C16 C13 H13 119.5 . . ?
C16 C13 C12 120.9(2) . . ?
C12 C13 H13 119.5 . . ?
C19 C20 H20 120.4 . . ?
C23 C20 H20 120.4 . . ?
C23 C20 C19 119.2(3) . . ?
O1 C1 H1 108.3 . . ?
O1 C1 C12 109.04(19) . . ?
O1 C1 C4 108.63(19) . . ?
C12 C1 H1 108.3 . . ?
C12 C1 C4 114.05(18) . . ?
C4 C1 H1 108.3 . . ?
C13 C16 H16 119.9 . . ?
C13 C16 C17 120.3(2) . . ?
C17 C16 H16 119.9 . . ?
C6 C7 C4 110.8(2) . . ?
C6 C7 C8 120.7(2) . . ?
C8 C7 C4 128.4(2) . . ?
C13 C12 C1 122.4(2) . . ?
C14 C12 C13 117.9(2) . . ?
C14 C12 C1 119.7(2) . . ?
N1 C4 C1 112.70(19) . . ?
N1 C4 C7 103.32(18) . . ?
N1 C4 H4 110.0 . . ?
C1 C4 H4 110.0 . . ?
C7 C4 C1 110.74(19) . . ?
C7 C4 H4 110.0 . . ?
C20 C19 S1 120.5(2) . . ?
C21 C19 S1 119.65(19) . . ?
C21 C19 C20 119.8(2) . . ?
O3 C17 C16 115.8(2) . . ?
O3 C17 C15 124.8(2) . . ?
C15 C17 C16 119.5(2) . . ?
C19 C21 H21 119.9 . . ?
C22 C21 C19 120.2(3) . . ?
C22 C21 H21 119.9 . . ?
C7 C6 C5 110.6(2) . . ?
C7 C6 C11 120.2(3) . . ?
C11 C6 C5 129.3(3) . . ?
N1 C5 C6 103.60(19) . . ?
N1 C5 H5A 111.0 . . ?
N1 C5 H5B 111.0 . . ?
C6 C5 H5A 111.0 . . ?
C6 C5 H5B 111.0 . . ?
H5A C5 H5B 109.0 . . ?
C12 C14 H14 119.2 . . ?
C12 C14 C15 121.6(2) . . ?
C15 C14 H14 119.2 . . ?
C17 C15 C14 119.9(2) . . ?
C17 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C7 C8 H8 120.6 . . ?
C7 C8 C9 118.8(3) . . ?
C9 C8 H8 120.6 . . ?
C23 C24 C22 118.6(3) . . ?
C23 C24 C25 121.3(3) . . ?
C22 C24 C25 120.1(3) . . ?
C20 C23 H23 119.2 . . ?
C24 C23 C20 121.5(3) . . ?
C24 C23 H23 119.2 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.4(3) . . ?
C10 C9 H9 119.8 . . ?
C6 C11 H11 120.7 . . ?
C10 C11 C6 118.6(3) . . ?
C10 C11 H11 120.7 . . ?
C9 C10 C11 121.3(3) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
C21 C22 C24 120.7(3) . . ?
C21 C22 H22 119.7 . . ?
C24 C22 H22 119.7 . . ?
O1 C2 C3 112.2(3) . . ?
O2 C2 O1 122.3(3) . . ?
O2 C2 C3 125.5(3) . . ?
O3 C18 H18A 109.5 . . ?
O3 C18 H18B 109.5 . . ?
O3 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 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
S1 N1 C4 C1 113.84(19) . . . . ?
S1 N1 C4 C7 -126.59(17) . . . . ?
S1 N1 C5 C6 129.25(18) . . . . ?
S1 C19 C21 C22 178.0(2) . . . . ?
O1 C1 C12 C13 44.8(3) . . . . ?
O1 C1 C12 C14 -137.2(2) . . . . ?
O1 C1 C4 N1 -59.4(2) . . . . ?
O1 C1 C4 C7 -174.54(18) . . . . ?
O5 S1 N1 C4 -46.70(19) . . . . ?
O5 S1 N1 C5 178.56(17) . . . . ?
O5 S1 C19 C20 27.8(2) . . . . ?
O5 S1 C19 C21 -150.6(2) . . . . ?
O3 C17 C15 C14 178.1(2) . . . . ?
O4 S1 N1 C4 -176.23(18) . . . . ?
O4 S1 N1 C5 49.0(2) . . . . ?
O4 S1 C19 C20 159.0(2) . . . . ?
O4 S1 C19 C21 -19.5(2) . . . . ?
N1 S1 C19 C20 -87.5(2) . . . . ?
N1 S1 C19 C21 94.0(2) . . . . ?
C13 C16 C17 O3 -178.0(2) . . . . ?
C13 C16 C17 C15 0.9(4) . . . . ?
C13 C12 C14 C15 0.7(4) . . . . ?
C20 C19 C21 C22 -0.5(4) . . . . ?
C1 O1 C2 O2 -3.0(5) . . . . ?
C1 O1 C2 C3 174.8(3) . . . . ?
C1 C12 C14 C15 -177.4(2) . . . . ?
C16 C13 C12 C1 177.5(2) . . . . ?
C16 C13 C12 C14 -0.6(3) . . . . ?
C16 C17 C15 C14 -0.7(4) . . . . ?
C7 C6 C5 N1 3.0(3) . . . . ?
C7 C6 C11 C10 -0.5(4) . . . . ?
C7 C8 C9 C10 -0.6(4) . . . . ?
C12 C13 C16 C17 -0.2(4) . . . . ?
C12 C1 C4 N1 62.5(3) . . . . ?
C12 C1 C4 C7 -52.7(3) . . . . ?
C12 C14 C15 C17 -0.1(4) . . . . ?
C4 N1 C5 C6 -8.5(2) . . . . ?
C4 C1 C12 C13 -76.8(3) . . . . ?
C4 C1 C12 C14 101.2(3) . . . . ?
C4 C7 C6 C5 3.5(3) . . . . ?
C4 C7 C6 C11 -174.9(2) . . . . ?
C4 C7 C8 C9 174.7(2) . . . . ?
C19 S1 N1 C4 69.17(19) . . . . ?
C19 S1 N1 C5 -65.57(19) . . . . ?
C19 C20 C23 C24 0.5(4) . . . . ?
C19 C21 C22 C24 1.7(4) . . . . ?
C6 C7 C4 N1 -8.5(2) . . . . ?
C6 C7 C4 C1 112.4(2) . . . . ?
C6 C7 C8 C9 -0.6(4) . . . . ?
C6 C11 C10 C9 -0.7(4) . . . . ?
C5 N1 C4 C1 -109.1(2) . . . . ?
C5 N1 C4 C7 10.4(2) . . . . ?
C5 C6 C11 C10 -178.7(3) . . . . ?
C8 C7 C4 N1 175.8(2) . . . . ?
C8 C7 C4 C1 -63.3(3) . . . . ?
C8 C7 C6 C5 179.6(2) . . . . ?
C8 C7 C6 C11 1.2(4) . . . . ?
C8 C9 C10 C11 1.2(5) . . . . ?
C23 C20 C19 S1 -179.07(19) . . . . ?
C23 C20 C19 C21 -0.6(4) . . . . ?
C23 C24 C22 C21 -1.7(5) . . . . ?
C11 C6 C5 N1 -178.7(3) . . . . ?
C22 C24 C23 C20 0.6(4) . . . . ?
C2 O1 C1 C12 147.2(2) . . . . ?
C2 O1 C1 C4 -87.9(3) . . . . ?
C18 O3 C17 C16 -178.7(3) . . . . ?
C18 O3 C17 C15 2.5(4) . . . . ?
C25 C24 C23 C20 -179.0(3) . . . . ?
C25 C24 C22 C21 177.9(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
