# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_dan9504
_database_code_depnum_ccdc_archive 'CCDC 2063296'
loop_
_audit_author_name
_audit_author_address
'Constantin G. Daniliuc'
;Organisch Chemisches Institut WWU University of Muenster
Germany
;
_audit_update_record             
;
2021-02-16 deposited with the CCDC.	2021-03-31 downloaded from the CCDC.
;

_audit_creation_method           'APEX3 v2016.1-0'
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H26 N2 O4 S'
_chemical_formula_iupac          ?
_chemical_formula_weight         378.48

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_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                   8.5936(2)
_cell_length_b                   9.1593(2)
_cell_length_c                   11.8002(3)
_cell_angle_alpha                97.4750(10)
_cell_angle_beta                 95.7110(10)
_cell_angle_gamma                98.3790(10)
_cell_volume                     904.42(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7670
_cell_measurement_theta_min      3.8059
_cell_measurement_theta_max      66.8751
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             404

_exptl_absorpt_coefficient_mu    1.826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Bruker AXS (2014). SADABS, Version 2014/5, Bruker AXS Inc., Madison, Wisconsin,
USA.
;
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_T_max  0.73

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'fine-focus sealed tube'

_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Kappa CCD APEXII'
_diffrn_measurement_method       'phi / omega scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            10832
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_theta_min         3.81
_diffrn_reflns_theta_max         66.87
_diffrn_reflns_theta_full        66.87
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14

_refine_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_number_total             3169
_reflns_number_gt                3057
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0325
_refine_ls_wR_factor_gt          0.0834
_refine_ls_wR_factor_ref         0.0842
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_number_reflns         3169
_refine_ls_number_parameters     236
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0431P)²+0.5103P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.399
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
N N 0.0311 0.0180 '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'

_computing_data_collection       'APEX3 v2016.1-0 (Bruker AXS Inc., 2016)'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'APEX3 v2016.1-0 (Bruker AXS Inc., 2016)'
_computing_publication_material  'APEX3 v2016.1-0 (Bruker AXS Inc., 2016)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S S1 0.59310(4) 0.83004(4) 0.27026(3) 0.01429(12) Uani d . . . 1 . .
N N1 0.79795(14) 0.25778(13) 0.04079(10) 0.0147(3) Uani d . . . 1 . .
N N2 0.46853(14) 0.67252(13) 0.25289(10) 0.0148(3) Uani d . . . 1 . .
O O1 0.63203(12) 0.32374(11) 0.16205(9) 0.0164(2) Uani d . . . 1 . .
O O2 0.86128(12) 0.48264(11) 0.15678(9) 0.0176(2) Uani d . . . 1 . .
O O3 0.66913(12) 0.83227(11) 0.16768(9) 0.0188(2) Uani d . . . 1 . .
O O4 0.50508(13) 0.94630(11) 0.30551(9) 0.0208(2) Uani d . . . 1 . .
C C1 0.50021(17) 0.54004(16) 0.17789(12) 0.0142(3) Uani d . . . 1 . .
H H1 0.5613 0.5692 0.1143 0.017 Uiso calc U . R 1 . .
C C3 0.38365(18) 0.64433(17) 0.35282(12) 0.0178(3) Uani d . . . 1 . .
H H3A 0.3448 0.7361 0.3841 0.021 Uiso calc U . R 1 . .
H H3B 0.4574 0.6179 0.414 0.021 Uiso calc U . R 1 . .
C C4 0.24350(17) 0.51733(16) 0.31793(13) 0.0184(3) Uani d . . . 1 . .
H H4A 0.1552 0.5547 0.2762 0.022 Uiso calc U . R 1 . .
H H4B 0.2062 0.4822 0.3879 0.022 Uiso calc U . R 1 . .
C C5 0.29042(17) 0.38693(16) 0.24087(12) 0.0157(3) Uani d . . . 1 . .
H H5 0.202 0.3003 0.2229 0.019 Uiso calc U . R 1 . .
C C6 0.44412(17) 0.34097(16) 0.29542(12) 0.0160(3) Uani d . . . 1 . .
H H6A 0.4559 0.366 0.3803 0.019 Uiso calc U . R 1 . .
H H6B 0.4429 0.2325 0.2749 0.019 Uiso calc U . R 1 . .
C C7 0.57994(16) 0.43075(16) 0.24515(12) 0.0142(3) Uani d . . . 1 . .
H H7 0.6674 0.4828 0.3055 0.017 Uiso calc U . R 1 . .
C C8 0.33973(17) 0.44378(16) 0.13088(12) 0.0161(3) Uani d . . . 1 . .
H H8A 0.351 0.3607 0.0711 0.019 Uiso calc U . R 1 . .
H H8B 0.2636 0.5038 0.0991 0.019 Uiso calc U . R 1 . .
C C9 0.77249(16) 0.36493(15) 0.12156(12) 0.0135(3) Uani d . . . 1 . .
C C10 0.68951(17) 0.11601(16) 0.00188(12) 0.0162(3) Uani d . . . 1 . .
H H10A 0.5906 0.1325 -0.0417 0.019 Uiso calc U . R 1 . .
H H10B 0.6627 0.0645 0.0678 0.019 Uiso calc U . R 1 . .
C C11 0.78574(18) 0.02749(17) -0.07534(13) 0.0205(3) Uani d . . . 1 . .
H H11A 0.7158 -0.0393 -0.1388 0.025 Uiso calc U . R 1 . .
H H11B 0.8482 -0.0331 -0.0307 0.025 Uiso calc U . R 1 . .
C C12 0.89433(18) 0.14700(17) -0.12193(13) 0.0204(3) Uani d . . . 1 . .
H H12A 0.8379 0.1829 -0.1875 0.024 Uiso calc U . R 1 . .
H H12B 0.9891 0.1085 -0.1471 0.024 Uiso calc U . R 1 . .
C C13 0.93986(17) 0.27077(16) -0.01895(13) 0.0169(3) Uani d . . . 1 . .
H H13A 1.0336 0.2542 0.0307 0.02 Uiso calc U . R 1 . .
H H13B 0.9623 0.3699 -0.0442 0.02 Uiso calc U . R 1 . .
C C14 0.73856(17) 0.82729(15) 0.38694(12) 0.0142(3) Uani d . . . 1 . .
C C15 0.86537(17) 0.75240(16) 0.36777(12) 0.0163(3) Uani d . . . 1 . .
H H15 0.8752 0.705 0.2929 0.02 Uiso calc U . R 1 . .
C C16 0.97700(17) 0.74820(16) 0.45984(13) 0.0175(3) Uani d . . . 1 . .
H H16 1.0632 0.6962 0.4475 0.021 Uiso calc U . R 1 . .
C C17 0.96611(17) 0.81843(16) 0.57042(12) 0.0161(3) Uani d . . . 1 . .
C C18 0.83854(18) 0.89300(16) 0.58701(12) 0.0168(3) Uani d . . . 1 . .
H H18 0.8296 0.9417 0.6617 0.02 Uiso calc U . R 1 . .
C C19 0.72386(17) 0.89749(15) 0.49627(12) 0.0161(3) Uani d . . . 1 . .
H H19 0.6366 0.9479 0.5088 0.019 Uiso calc U . R 1 . .
C C20 1.08867(18) 0.80960(18) 0.66889(13) 0.0218(3) Uani d . . . 1 . .
H H20A 1.0816 0.8857 0.7339 0.033 Uiso calc U . R 1 . .
H H20B 1.1946 0.8268 0.6442 0.033 Uiso calc U . R 1 . .
H H20C 1.0695 0.7105 0.6926 0.033 Uiso calc U . R 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 O3 . 1.4327(11) ?
S1 O4 . 1.4357(11) ?
S1 N2 . 1.6428(12) ?
S1 C14 . 1.7704(14) ?
N1 C9 . 1.3342(19) ?
N1 C13 . 1.4659(18) ?
N1 C10 . 1.4739(18) ?
N2 C3 . 1.4781(18) ?
N2 C1 . 1.4814(18) ?
O1 C9 . 1.3626(17) ?
O1 C7 . 1.4449(17) ?
O2 C9 . 1.2239(18) ?
C1 C8 . 1.5340(19) ?
C1 C7 . 1.5492(19) ?
C1 H1 . 1.0 ?
C3 C4 . 1.530(2) ?
C3 H3A . 0.99 ?
C3 H3B . 0.99 ?
C4 C5 . 1.532(2) ?
C4 H4A . 0.99 ?
C4 H4B . 0.99 ?
C5 C8 . 1.535(2) ?
C5 C6 . 1.549(2) ?
C5 H5 . 1.0 ?
C6 C7 . 1.5412(19) ?
C6 H6A . 0.99 ?
C6 H6B . 0.99 ?
C7 H7 . 1.0 ?
C8 H8A . 0.99 ?
C8 H8B . 0.99 ?
C10 C11 . 1.525(2) ?
C10 H10A . 0.99 ?
C10 H10B . 0.99 ?
C11 C12 . 1.527(2) ?
C11 H11A . 0.99 ?
C11 H11B . 0.99 ?
C12 C13 . 1.527(2) ?
C12 H12A . 0.99 ?
C12 H12B . 0.99 ?
C13 H13A . 0.99 ?
C13 H13B . 0.99 ?
C14 C19 . 1.391(2) ?
C14 C15 . 1.391(2) ?
C15 C16 . 1.384(2) ?
C15 H15 . 0.95 ?
C16 C17 . 1.396(2) ?
C16 H16 . 0.95 ?
C17 C18 . 1.390(2) ?
C17 C20 . 1.507(2) ?
C18 C19 . 1.390(2) ?
C18 H18 . 0.95 ?
C19 H19 . 0.95 ?
C20 H20A . 0.98 ?
C20 H20B . 0.98 ?
C20 H20C . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O3 S1 O4 . . 119.94(6) ?
O3 S1 N2 . . 106.85(6) ?
O4 S1 N2 . . 106.49(6) ?
O3 S1 C14 . . 108.35(7) ?
O4 S1 C14 . . 106.78(7) ?
N2 S1 C14 . . 107.93(6) ?
C9 N1 C13 . . 122.41(12) ?
C9 N1 C10 . . 124.65(12) ?
C13 N1 C10 . . 112.94(11) ?
C3 N2 C1 . . 116.80(11) ?
C3 N2 S1 . . 115.44(9) ?
C1 N2 S1 . . 120.13(9) ?
C9 O1 C7 . . 117.63(11) ?
N2 C1 C8 . . 107.44(11) ?
N2 C1 C7 . . 113.32(11) ?
C8 C1 C7 . . 100.92(11) ?
N2 C1 H1 . . 111.5 ?
C8 C1 H1 . . 111.5 ?
C7 C1 H1 . . 111.5 ?
N2 C3 C4 . . 110.73(12) ?
N2 C3 H3A . . 109.5 ?
C4 C3 H3A . . 109.5 ?
N2 C3 H3B . . 109.5 ?
C4 C3 H3B . . 109.5 ?
H3A C3 H3B . . 108.1 ?
C3 C4 C5 . . 111.07(12) ?
C3 C4 H4A . . 109.4 ?
C5 C4 H4A . . 109.4 ?
C3 C4 H4B . . 109.4 ?
C5 C4 H4B . . 109.4 ?
H4A C4 H4B . . 108.0 ?
C4 C5 C8 . . 107.90(12) ?
C4 C5 C6 . . 110.95(12) ?
C8 C5 C6 . . 103.14(11) ?
C4 C5 H5 . . 111.5 ?
C8 C5 H5 . . 111.5 ?
C6 C5 H5 . . 111.5 ?
C7 C6 C5 . . 105.27(11) ?
C7 C6 H6A . . 110.7 ?
C5 C6 H6A . . 110.7 ?
C7 C6 H6B . . 110.7 ?
C5 C6 H6B . . 110.7 ?
H6A C6 H6B . . 108.8 ?
O1 C7 C6 . . 105.12(11) ?
O1 C7 C1 . . 107.63(11) ?
C6 C7 C1 . . 105.05(11) ?
O1 C7 H7 . . 112.8 ?
C6 C7 H7 . . 112.8 ?
C1 C7 H7 . . 112.8 ?
C1 C8 C5 . . 100.53(11) ?
C1 C8 H8A . . 111.7 ?
C5 C8 H8A . . 111.7 ?
C1 C8 H8B . . 111.7 ?
C5 C8 H8B . . 111.7 ?
H8A C8 H8B . . 109.4 ?
O2 C9 N1 . . 126.12(13) ?
O2 C9 O1 . . 123.92(13) ?
N1 C9 O1 . . 109.96(12) ?
N1 C10 C11 . . 102.80(11) ?
N1 C10 H10A . . 111.2 ?
C11 C10 H10A . . 111.2 ?
N1 C10 H10B . . 111.2 ?
C11 C10 H10B . . 111.2 ?
H10A C10 H10B . . 109.1 ?
C10 C11 C12 . . 104.05(12) ?
C10 C11 H11A . . 110.9 ?
C12 C11 H11A . . 110.9 ?
C10 C11 H11B . . 110.9 ?
C12 C11 H11B . . 110.9 ?
H11A C11 H11B . . 109.0 ?
C11 C12 C13 . . 103.33(12) ?
C11 C12 H12A . . 111.1 ?
C13 C12 H12A . . 111.1 ?
C11 C12 H12B . . 111.1 ?
C13 C12 H12B . . 111.1 ?
H12A C12 H12B . . 109.1 ?
N1 C13 C12 . . 102.58(11) ?
N1 C13 H13A . . 111.2 ?
C12 C13 H13A . . 111.2 ?
N1 C13 H13B . . 111.2 ?
C12 C13 H13B . . 111.2 ?
H13A C13 H13B . . 109.2 ?
C19 C14 C15 . . 120.91(13) ?
C19 C14 S1 . . 119.99(11) ?
C15 C14 S1 . . 119.10(11) ?
C16 C15 C14 . . 118.79(13) ?
C16 C15 H15 . . 120.6 ?
C14 C15 H15 . . 120.6 ?
C15 C16 C17 . . 121.64(14) ?
C15 C16 H16 . . 119.2 ?
C17 C16 H16 . . 119.2 ?
C18 C17 C16 . . 118.34(13) ?
C18 C17 C20 . . 121.51(13) ?
C16 C17 C20 . . 120.13(14) ?
C19 C18 C17 . . 121.16(13) ?
C19 C18 H18 . . 119.4 ?
C17 C18 H18 . . 119.4 ?
C18 C19 C14 . . 119.15(13) ?
C18 C19 H19 . . 120.4 ?
C14 C19 H19 . . 120.4 ?
C17 C20 H20A . . 109.5 ?
C17 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
C17 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O3 S1 N2 C3 . . . . 176.70(10) ?
O4 S1 N2 C3 . . . . -53.99(11) ?
C14 S1 N2 C3 . . . . 60.36(11) ?
O3 S1 N2 C1 . . . . 28.11(12) ?
O4 S1 N2 C1 . . . . 157.42(10) ?
C14 S1 N2 C1 . . . . -88.23(11) ?
C3 N2 C1 C8 . . . . 59.55(15) ?
S1 N2 C1 C8 . . . . -152.28(10) ?
C3 N2 C1 C7 . . . . -51.04(16) ?
S1 N2 C1 C7 . . . . 97.14(13) ?
C1 N2 C3 C4 . . . . -44.52(16) ?
S1 N2 C3 C4 . . . . 165.81(10) ?
N2 C3 C4 C5 . . . . 44.12(16) ?
C3 C4 C5 C8 . . . . -61.83(15) ?
C3 C4 C5 C6 . . . . 50.47(16) ?
C4 C5 C6 C7 . . . . -92.56(13) ?
C8 C5 C6 C7 . . . . 22.74(14) ?
C9 O1 C7 C6 . . . . -166.53(11) ?
C9 O1 C7 C1 . . . . 81.87(14) ?
C5 C6 C7 O1 . . . . -105.69(12) ?
C5 C6 C7 C1 . . . . 7.73(14) ?
N2 C1 C7 O1 . . . . -168.98(11) ?
C8 C1 C7 O1 . . . . 76.47(12) ?
N2 C1 C7 C6 . . . . 79.37(14) ?
C8 C1 C7 C6 . . . . -35.18(13) ?
N2 C1 C8 C5 . . . . -69.74(13) ?
C7 C1 C8 C5 . . . . 49.16(13) ?
C4 C5 C8 C1 . . . . 72.74(13) ?
C6 C5 C8 C1 . . . . -44.72(13) ?
C13 N1 C9 O2 . . . . -1.2(2) ?
C10 N1 C9 O2 . . . . 178.85(13) ?
C13 N1 C9 O1 . . . . 179.81(11) ?
C10 N1 C9 O1 . . . . -0.11(18) ?
C7 O1 C9 O2 . . . . 4.93(19) ?
C7 O1 C9 N1 . . . . -176.08(11) ?
C9 N1 C10 C11 . . . . -171.61(13) ?
C13 N1 C10 C11 . . . . 8.46(15) ?
N1 C10 C11 C12 . . . . -28.56(14) ?
C10 C11 C12 C13 . . . . 38.28(15) ?
C9 N1 C13 C12 . . . . -164.90(13) ?
C10 N1 C13 C12 . . . . 15.02(15) ?
C11 C12 C13 N1 . . . . -32.22(14) ?
O3 S1 C14 C19 . . . . 147.39(11) ?
O4 S1 C14 C19 . . . . 16.90(13) ?
N2 S1 C14 C19 . . . . -97.25(12) ?
O3 S1 C14 C15 . . . . -33.56(13) ?
O4 S1 C14 C15 . . . . -164.05(11) ?
N2 S1 C14 C15 . . . . 81.80(12) ?
C19 C14 C15 C16 . . . . 0.3(2) ?
S1 C14 C15 C16 . . . . -178.75(11) ?
C14 C15 C16 C17 . . . . -0.7(2) ?
C15 C16 C17 C18 . . . . 0.5(2) ?
C15 C16 C17 C20 . . . . 179.13(13) ?
C16 C17 C18 C19 . . . . 0.3(2) ?
C20 C17 C18 C19 . . . . -178.38(13) ?
C17 C18 C19 C14 . . . . -0.7(2) ?
C15 C14 C19 C18 . . . . 0.4(2) ?
S1 C14 C19 C18 . . . . 179.44(11) ?

