# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_JXUST-27
_database_code_depnum_ccdc_archive 'CCDC 2236955'
loop_
_audit_author_name
_audit_author_address
'Xiao-Long Yan'
; Jiangxi  University of Science and Technology
China
;
_audit_update_record             
;
2023-01-18 deposited with the CCDC.	2023-03-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H10 Cd N6 O4 S2'
_chemical_formula_weight         550.84

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'
Cd Cd -0.8075 1.2024 '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                   11.5809(4)
_cell_length_b                   11.2962(5)
_cell_length_c                   15.1120(6)
_cell_angle_alpha                90
_cell_angle_beta                 104.1910(10)
_cell_angle_gamma                90
_cell_volume                     1916.63(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9866
_cell_measurement_theta_min      3.12
_cell_measurement_theta_max      27.49

_exptl_crystal_description       sheet
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.909
_exptl_crystal_F_000             1088
_exptl_transmission_factor_min   0.6120
_exptl_transmission_factor_max   0.7456
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.240
_exptl_absorpt_coefficient_mu    1.399
_shelx_estimated_absorpt_T_min   0.695
_shelx_estimated_absorpt_T_max   0.730
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27975
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.117
_diffrn_reflns_theta_max         27.507
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             4381
_reflns_number_gt                3805
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker APEX3'
_computing_data_reduction        'Bruker APEX3'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0228P)²+2.1298P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4381
_refine_ls_number_parameters     280
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0259
_refine_ls_wR_factor_ref         0.0628
_refine_ls_wR_factor_gt          0.0590
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.002
_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
Cd1 Cd 0.40699(2) 0.75668(2) 0.26227(2) 0.02544(6) Uani 1 1 d . . . . .
S1 S 0.01952(6) 0.33356(6) 0.54305(5) 0.03815(16) Uani 1 1 d . . . . .
S2 S 0.04273(6) 1.20548(7) 0.29181(6) 0.04551(18) Uani 1 1 d . . . . .
O1 O 0.24795(19) 0.88650(16) 0.20373(13) 0.0436(5) Uani 1 1 d . . . . .
O2 O 0.36691(17) 0.93307(15) 0.33621(13) 0.0378(4) Uani 1 1 d . . . . .
O3 O 0.42105(16) 1.12884(16) 0.21653(13) 0.0367(4) Uani 1 1 d . . . . .
O4 O 0.41379(17) 1.31065(16) 0.26645(13) 0.0386(4) Uani 1 1 d . . . . .
N1 N 0.34963(19) 0.65245(17) 0.37039(14) 0.0297(4) Uani 1 1 d . . . . .
N2 N 0.32260(18) 0.50279(16) 0.45534(13) 0.0253(4) Uani 1 1 d . . . . .
N3 N 0.11350(18) 0.41728(18) 0.51035(15) 0.0315(5) Uani 1 1 d . . . . .
N4 N 0.08929(18) 0.20887(18) 0.55509(15) 0.0320(5) Uani 1 1 d . . . . .
N5 N 0.27489(18) 0.02796(16) 0.56432(14) 0.0273(4) Uani 1 1 d . . . . .
N6 N 0.32176(18) -0.13476(17) 0.64413(14) 0.0286(4) Uani 1 1 d . . . . .
C1 C 0.3066(2) 0.6942(2) 0.44182(17) 0.0297(5) Uani 1 1 d . . . . .
H1 H 0.291775 0.773392 0.451939 0.036 Uiso 1 1 calc R U . . .
C2 C 0.3583(2) 0.5371(2) 0.38038(17) 0.0293(5) Uani 1 1 d . . . . .
H2 H 0.385239 0.486064 0.341458 0.035 Uiso 1 1 calc R U . . .
C3 C 0.2891(2) 0.6035(2) 0.49470(17) 0.0291(5) Uani 1 1 d . . . . .
H3 H 0.260409 0.607629 0.546957 0.035 Uiso 1 1 calc R U . . .
C4 C 0.3120(2) 0.38360(19) 0.48293(15) 0.0243(5) Uani 1 1 d . . . . .
C5 C 0.3967(2) 0.3015(2) 0.48162(17) 0.0280(5) Uani 1 1 d . . . . .
H5 H 0.465128 0.323714 0.464102 0.034 Uiso 1 1 calc R U . . .
C6 C 0.3830(2) 0.1820(2) 0.50647(17) 0.0300(5) Uani 1 1 d . . . . .
H6 H 0.442453 0.127453 0.504364 0.036 Uiso 1 1 calc R U . . .
C7 C 0.2850(2) 0.1455(2) 0.53323(16) 0.0261(5) Uani 1 1 d . . . . .
C8 C 0.1931(2) 0.22848(19) 0.53359(16) 0.0247(5) Uani 1 1 d . . . . .
C9 C 0.2070(2) 0.34891(19) 0.50851(16) 0.0240(5) Uani 1 1 d . . . . .
C10 C 0.1741(2) -0.0413(2) 0.54746(19) 0.0346(6) Uani 1 1 d . . . . .
H10 H 0.100150 -0.023186 0.509385 0.042 Uiso 1 1 calc R U . . .
C11 C 0.3613(2) -0.0324(2) 0.62323(17) 0.0282(5) Uani 1 1 d . . . . .
H11 H 0.438629 -0.004979 0.645971 0.034 Uiso 1 1 calc R U . . .
C12 C 0.2040(2) -0.1405(2) 0.59707(18) 0.0315(5) Uani 1 1 d . . . . .
H12 H 0.152873 -0.203392 0.599231 0.038 Uiso 1 1 calc R U . . .
C13 C 0.3695(2) 1.2088(2) 0.24861(16) 0.0272(5) Uani 1 1 d . . . . .
C14 C 0.2793(2) 0.9542(2) 0.27076(18) 0.0297(5) Uani 1 1 d . . . . .
C15 C 0.2086(2) 1.0647(2) 0.27368(16) 0.0289(5) Uani 1 1 d . . . . .
C16 C 0.0969(2) 1.0649(3) 0.2869(2) 0.0411(6) Uani 1 1 d . . . . .
H16 H 0.054444 0.996568 0.292660 0.049 Uiso 1 1 calc R U . . .
C17 C 0.2517(2) 1.1820(2) 0.26708(16) 0.0265(5) Uani 1 1 d . . . . .
C18 C 0.1714(2) 1.2657(2) 0.27616(19) 0.0363(6) Uani 1 1 d . . . . .
H18 H 0.184917 1.346737 0.274044 0.044 Uiso 1 1 d 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
Cd1 N1 2.243(2) . ?
Cd1 N6 2.2792(19) 4_565 ?
Cd1 O4 2.3043(18) 2_645 ?
Cd1 O1 2.351(2) . ?
Cd1 O2 2.3850(18) . ?
Cd1 O3 2.4169(18) 2_645 ?
Cd1 C13 2.688(2) 2_645 ?
S1 N3 1.608(2) . ?
S1 N4 1.612(2) . ?
S2 C18 1.707(3) . ?
S2 C16 1.716(3) . ?
O1 C14 1.250(3) . ?
O2 C14 1.254(3) . ?
O3 C13 1.244(3) . ?
O4 C13 1.262(3) . ?
N1 C2 1.313(3) . ?
N1 C1 1.379(3) . ?
N2 C2 1.354(3) . ?
N2 C3 1.383(3) . ?
N2 C4 1.424(3) . ?
N3 C9 1.336(3) . ?
N4 C8 1.338(3) . ?
N5 C11 1.350(3) . ?
N5 C10 1.376(3) . ?
N5 C7 1.423(3) . ?
N6 C11 1.311(3) . ?
N6 C12 1.377(3) . ?
C1 C3 1.345(3) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C4 C5 1.353(3) . ?
C4 C9 1.419(3) . ?
C5 C6 1.420(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.359(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.419(3) . ?
C8 C9 1.432(3) . ?
C10 C12 1.346(3) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C17 1.490(3) . ?
C14 C15 1.498(3) . ?
C15 C16 1.357(4) . ?
C15 C17 1.428(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.356(3) . ?
C18 H18 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cd1 N6 96.01(7) . 4_565 ?
N1 Cd1 O4 135.85(7) . 2_645 ?
N6 Cd1 O4 104.44(7) 4_565 2_645 ?
N1 Cd1 O1 104.89(7) . . ?
N6 Cd1 O1 86.18(7) 4_565 . ?
O4 Cd1 O1 115.01(7) 2_645 . ?
N1 Cd1 O2 88.33(7) . . ?
N6 Cd1 O2 140.82(7) 4_565 . ?
O4 Cd1 O2 98.92(7) 2_645 . ?
O1 Cd1 O2 55.29(6) . . ?
N1 Cd1 O3 88.36(7) . 2_645 ?
N6 Cd1 O3 85.83(7) 4_565 2_645 ?
O4 Cd1 O3 55.39(6) 2_645 2_645 ?
O1 Cd1 O3 165.17(7) . 2_645 ?
O2 Cd1 O3 133.29(7) . 2_645 ?
N1 Cd1 C13 113.61(7) . 2_645 ?
N6 Cd1 C13 93.96(7) 4_565 2_645 ?
O4 Cd1 C13 27.94(7) 2_645 2_645 ?
O1 Cd1 C13 141.24(7) . 2_645 ?
O2 Cd1 C13 119.85(7) . 2_645 ?
O3 Cd1 C13 27.56(6) 2_645 2_645 ?
N3 S1 N4 100.97(11) . . ?
C18 S2 C16 91.29(13) . . ?
C14 O1 Cd1 91.83(16) . . ?
C14 O2 Cd1 90.15(15) . . ?
C13 O3 Cd1 88.46(15) . 2_655 ?
C13 O4 Cd1 93.21(15) . 2_655 ?
C2 N1 C1 106.4(2) . . ?
C2 N1 Cd1 125.22(17) . . ?
C1 N1 Cd1 128.26(15) . . ?
C2 N2 C3 107.46(19) . . ?
C2 N2 C4 125.54(19) . . ?
C3 N2 C4 126.78(19) . . ?
C9 N3 S1 106.24(16) . . ?
C8 N4 S1 106.45(16) . . ?
C11 N5 C10 107.04(19) . . ?
C11 N5 C7 125.5(2) . . ?
C10 N5 C7 127.2(2) . . ?
C11 N6 C12 106.1(2) . . ?
C11 N6 Cd1 127.74(17) . 4_566 ?
C12 N6 Cd1 124.06(16) . 4_566 ?
C3 C1 N1 109.9(2) . . ?
C3 C1 H1 125.1 . . ?
N1 C1 H1 125.1 . . ?
N1 C2 N2 110.4(2) . . ?
N1 C2 H2 124.8 . . ?
N2 C2 H2 124.8 . . ?
C1 C3 N2 105.8(2) . . ?
C1 C3 H3 127.1 . . ?
N2 C3 H3 127.1 . . ?
C5 C4 C9 119.1(2) . . ?
C5 C4 N2 122.0(2) . . ?
C9 C4 N2 118.8(2) . . ?
C4 C5 C6 121.3(2) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C7 C6 C5 121.5(2) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C6 C7 C8 118.9(2) . . ?
C6 C7 N5 121.6(2) . . ?
C8 C7 N5 119.5(2) . . ?
N4 C8 C7 127.6(2) . . ?
N4 C8 C9 112.8(2) . . ?
C7 C8 C9 119.5(2) . . ?
N3 C9 C4 126.8(2) . . ?
N3 C9 C8 113.5(2) . . ?
C4 C9 C8 119.6(2) . . ?
C12 C10 N5 106.3(2) . . ?
C12 C10 H10 126.9 . . ?
N5 C10 H10 126.9 . . ?
N6 C11 N5 111.0(2) . . ?
N6 C11 H11 124.5 . . ?
N5 C11 H11 124.5 . . ?
C10 C12 N6 109.6(2) . . ?
C10 C12 H12 125.2 . . ?
N6 C12 H12 125.2 . . ?
O3 C13 O4 122.4(2) . . ?
O3 C13 C17 118.3(2) . . ?
O4 C13 C17 119.2(2) . . ?
O3 C13 Cd1 63.98(13) . 2_655 ?
O4 C13 Cd1 58.84(13) . 2_655 ?
C17 C13 Cd1 172.93(17) . 2_655 ?
O1 C14 O2 122.7(2) . . ?
O1 C14 C15 118.8(2) . . ?
O2 C14 C15 118.5(2) . . ?
C16 C15 C17 111.7(2) . . ?
C16 C15 C14 123.6(2) . . ?
C17 C15 C14 124.6(2) . . ?
C15 C16 S2 112.3(2) . . ?
C15 C16 H16 123.8 . . ?
S2 C16 H16 123.8 . . ?
C18 C17 C15 112.4(2) . . ?
C18 C17 C13 124.0(2) . . ?
C15 C17 C13 123.6(2) . . ?
C17 C18 S2 112.3(2) . . ?
C17 C18 H18 123.9 . . ?
S2 C18 H18 123.8 . . ?

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
N4 S1 N3 C9 -0.7(2) . . . . ?
N3 S1 N4 C8 0.3(2) . . . . ?
C2 N1 C1 C3 -0.2(3) . . . . ?
Cd1 N1 C1 C3 -176.26(17) . . . . ?
C1 N1 C2 N2 0.0(3) . . . . ?
Cd1 N1 C2 N2 176.27(16) . . . . ?
C3 N2 C2 N1 0.1(3) . . . . ?
C4 N2 C2 N1 175.1(2) . . . . ?
N1 C1 C3 N2 0.2(3) . . . . ?
C2 N2 C3 C1 -0.2(3) . . . . ?
C4 N2 C3 C1 -175.1(2) . . . . ?
C2 N2 C4 C5 44.2(4) . . . . ?
C3 N2 C4 C5 -141.8(3) . . . . ?
C2 N2 C4 C9 -132.8(3) . . . . ?
C3 N2 C4 C9 41.1(3) . . . . ?
C9 C4 C5 C6 -0.8(4) . . . . ?
N2 C4 C5 C6 -177.9(2) . . . . ?
C4 C5 C6 C7 -0.5(4) . . . . ?
C5 C6 C7 C8 1.9(4) . . . . ?
C5 C6 C7 N5 -175.5(2) . . . . ?
C11 N5 C7 C6 44.6(4) . . . . ?
C10 N5 C7 C6 -141.8(3) . . . . ?
C11 N5 C7 C8 -132.7(3) . . . . ?
C10 N5 C7 C8 40.9(4) . . . . ?
S1 N4 C8 C7 -179.6(2) . . . . ?
S1 N4 C8 C9 0.3(3) . . . . ?
C6 C7 C8 N4 178.0(2) . . . . ?
N5 C7 C8 N4 -4.6(4) . . . . ?
C6 C7 C8 C9 -1.8(3) . . . . ?
N5 C7 C8 C9 175.6(2) . . . . ?
S1 N3 C9 C4 179.4(2) . . . . ?
S1 N3 C9 C8 0.9(3) . . . . ?
C5 C4 C9 N3 -177.5(2) . . . . ?
N2 C4 C9 N3 -0.4(4) . . . . ?
C5 C4 C9 C8 0.8(3) . . . . ?
N2 C4 C9 C8 178.0(2) . . . . ?
N4 C8 C9 N3 -0.8(3) . . . . ?
C7 C8 C9 N3 179.0(2) . . . . ?
N4 C8 C9 C4 -179.4(2) . . . . ?
C7 C8 C9 C4 0.5(3) . . . . ?
C11 N5 C10 C12 0.1(3) . . . . ?
C7 N5 C10 C12 -174.5(2) . . . . ?
C12 N6 C11 N5 -0.5(3) . . . . ?
Cd1 N6 C11 N5 -164.45(16) 4_566 . . . ?
C10 N5 C11 N6 0.2(3) . . . . ?
C7 N5 C11 N6 174.9(2) . . . . ?
N5 C10 C12 N6 -0.4(3) . . . . ?
C11 N6 C12 C10 0.5(3) . . . . ?
Cd1 N6 C12 C10 165.26(18) 4_566 . . . ?
Cd1 O3 C13 O4 7.0(2) 2_655 . . . ?
Cd1 O3 C13 C17 -172.49(19) 2_655 . . . ?
Cd1 O4 C13 O3 -7.4(3) 2_655 . . . ?
Cd1 O4 C13 C17 172.13(19) 2_655 . . . ?
Cd1 O1 C14 O2 -1.7(3) . . . . ?
Cd1 O1 C14 C15 178.99(19) . . . . ?
Cd1 O2 C14 O1 1.7(3) . . . . ?
Cd1 O2 C14 C15 -179.01(19) . . . . ?
O1 C14 C15 C16 70.5(3) . . . . ?
O2 C14 C15 C16 -108.8(3) . . . . ?
O1 C14 C15 C17 -112.4(3) . . . . ?
O2 C14 C15 C17 68.3(3) . . . . ?
C17 C15 C16 S2 -0.2(3) . . . . ?
C14 C15 C16 S2 177.3(2) . . . . ?
C18 S2 C16 C15 -0.1(2) . . . . ?
C16 C15 C17 C18 0.4(3) . . . . ?
C14 C15 C17 C18 -177.0(2) . . . . ?
C16 C15 C17 C13 -177.3(2) . . . . ?
C14 C15 C17 C13 5.3(4) . . . . ?
O3 C13 C17 C18 -160.1(2) . . . . ?
O4 C13 C17 C18 20.4(4) . . . . ?
O3 C13 C17 C15 17.4(4) . . . . ?
O4 C13 C17 C15 -162.1(2) . . . . ?
C15 C17 C18 S2 -0.5(3) . . . . ?
C13 C17 C18 S2 177.22(19) . . . . ?
C16 S2 C18 C17 0.4(2) . . . . ?

_refine_diff_density_max         0.806
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.070

