# Electronic Supplementary Material (ESI) for Materials Advances.
# 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_Ando201113
_database_code_depnum_ccdc_archive 'CCDC 2067299'
loop_
_audit_author_name
_audit_author_address
'Shigeki KUWATA'
;Tokyo Institute of Technology
Japan
;
_audit_update_record             
;
2021-03-01 deposited with the CCDC.	2021-06-21 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C21 H22 N2 O4 S'
_chemical_formula_moiety         'C21 H22 N2 O4 S'
_chemical_formula_weight         398.48
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   5.3459(13)
_cell_length_b                   13.292(3)
_cell_length_c                   14.387(3)
_cell_angle_alpha                70.586(8)
_cell_angle_beta                 81.639(9)
_cell_angle_gamma                84.599(10)
_cell_volume                     952.8(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3082
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      31.13
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.070
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             420.00
_exptl_absorpt_coefficient_mu    0.201
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.788
_exptl_absorpt_correction_T_max  0.986

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            11858
_diffrn_reflns_av_unetI/netI     0.0805
_diffrn_reflns_av_R_equivalents  0.0623
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_min         3.025
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             4336
_reflns_number_gt                3145
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0455
_refine_ls_wR_factor_ref         0.1176
_refine_ls_wR_factor_gt          0.1125
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         4336
_refine_ls_number_parameters     257
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0573P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.65
_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 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 -0.09825(9) 0.24563(4) 0.46788(3) 0.01221(13) Uani 1 1 d . . . . .
O1 O 0.4035(2) 0.22917(10) 0.21475(10) 0.0134(3) Uani 1 1 d . . . . .
O2 O 1.0252(2) 0.47255(10) 0.11950(10) 0.0150(3) Uani 1 1 d . . . . .
O3 O -0.2301(2) 0.16725(11) 0.44841(10) 0.0167(3) Uani 1 1 d . . . . .
O4 O -0.2327(3) 0.33371(11) 0.49218(10) 0.0171(3) Uani 1 1 d . . . . .
N1 N 0.7377(3) 0.34195(12) 0.14431(11) 0.0104(3) Uani 1 1 d . . . . .
N2 N 0.0911(3) 0.29475(13) 0.36447(12) 0.0120(3) Uani 1 1 d . . . . .
H1 H 0.129(4) 0.2464(16) 0.3312(15) 0.014 Uiso 1 1 d . U . . .
C1 C 0.5223(3) 0.30582(14) 0.20949(13) 0.0102(4) Uani 1 1 d . . . . .
C2 C 0.4663(3) 0.37627(14) 0.27063(13) 0.0099(4) Uani 1 1 d . . . . .
C3 C 0.6494(4) 0.45205(14) 0.24262(13) 0.0108(4) Uani 1 1 d . . . . .
C4 C 0.8315(4) 0.42878(14) 0.16218(13) 0.0107(4) Uani 1 1 d . . . . .
C5 C 0.2671(3) 0.37407(14) 0.34455(13) 0.0108(4) Uani 1 1 d . . . . .
C6 C 0.2542(4) 0.45361(15) 0.38941(14) 0.0140(4) Uani 1 1 d . . . . .
H6 H 0.1183 0.4566 0.4391 0.017 Uiso 1 1 calc R U . . .
C7 C 0.4402(4) 0.52831(15) 0.36123(14) 0.0149(4) Uani 1 1 d . . . . .
H7 H 0.4295 0.5808 0.3933 0.018 Uiso 1 1 calc R U . . .
C8 C 0.6417(4) 0.52892(15) 0.28760(14) 0.0142(4) Uani 1 1 d . . . . .
H8 H 0.7677 0.5801 0.2694 0.017 Uiso 1 1 calc R U . . .
C9 C 0.8437(3) 0.30283(14) 0.06164(13) 0.0106(4) Uani 1 1 d . . . . .
H9 H 0.9921 0.3462 0.0253 0.013 Uiso 1 1 calc R U . . .
C10 C 0.9392(4) 0.18600(15) 0.09885(15) 0.0151(4) Uani 1 1 d . . . . .
H10A H 1.0709 0.1782 0.1429 0.018 Uiso 1 1 calc R U . . .
H10B H 0.7977 0.1412 0.1378 0.018 Uiso 1 1 calc R U . . .
C11 C 1.0495(4) 0.14821(17) 0.01138(16) 0.0196(5) Uani 1 1 d . . . . .
H11A H 1.1036 0.0717 0.0363 0.024 Uiso 1 1 calc R U . . .
H11B H 1.2003 0.1888 -0.0239 0.024 Uiso 1 1 calc R U . . .
C12 C 0.8540(4) 0.16400(16) -0.06095(15) 0.0182(4) Uani 1 1 d . . . . .
H12A H 0.9318 0.1418 -0.1183 0.022 Uiso 1 1 calc R U . . .
H12B H 0.7097 0.1185 -0.0273 0.022 Uiso 1 1 calc R U . . .
C13 C 0.7587(4) 0.28031(16) -0.09758(14) 0.0186(4) Uani 1 1 d . . . . .
H13A H 0.6265 0.2878 -0.1413 0.022 Uiso 1 1 calc R U . . .
H13B H 0.9001 0.3247 -0.1372 0.022 Uiso 1 1 calc R U . . .
C14 C 0.6494(4) 0.32047(15) -0.01132(14) 0.0146(4) Uani 1 1 d . . . . .
H14A H 0.4954 0.2820 0.0236 0.017 Uiso 1 1 calc R U . . .
H14B H 0.6008 0.3975 -0.0373 0.017 Uiso 1 1 calc R U . . .
C15 C 0.0970(4) 0.18204(15) 0.56124(14) 0.0122(4) Uani 1 1 d . . . . .
C16 C 0.2007(4) 0.07961(15) 0.57023(14) 0.0142(4) Uani 1 1 d . . . . .
H16 H 0.1634 0.0434 0.5274 0.017 Uiso 1 1 calc R U . . .
C17 C 0.3588(4) 0.03123(15) 0.64250(14) 0.0158(4) Uani 1 1 d . . . . .
H17 H 0.4287 -0.0389 0.6492 0.019 Uiso 1 1 calc R U . . .
C18 C 0.4175(4) 0.08339(15) 0.70562(14) 0.0147(4) Uani 1 1 d . . . . .
C19 C 0.3096(4) 0.18549(15) 0.69515(15) 0.0178(4) Uani 1 1 d . . . . .
H19 H 0.3465 0.2219 0.7379 0.021 Uiso 1 1 calc R U . . .
C20 C 0.1499(4) 0.23508(15) 0.62388(14) 0.0164(4) Uani 1 1 d . . . . .
H20 H 0.0773 0.3046 0.6179 0.020 Uiso 1 1 calc R U . . .
C21 C 0.5961(4) 0.03213(16) 0.78144(16) 0.0221(5) Uani 1 1 d . . . . .
H21A H 0.5351 0.0487 0.8426 0.033 Uiso 1 1 calc R U . . .
H21B H 0.7649 0.0596 0.7556 0.033 Uiso 1 1 calc R U . . .
H21C H 0.6048 -0.0454 0.7956 0.033 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_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 O4 1.4318(14) . ?
S1 O3 1.4320(14) . ?
S1 N2 1.6448(16) . ?
S1 C15 1.7594(19) . ?
O1 C1 1.227(2) . ?
O2 C4 1.216(2) . ?
N1 C1 1.388(2) . ?
N1 C4 1.412(2) . ?
N1 C9 1.472(2) . ?
N2 C5 1.409(2) . ?
N2 H1 0.91(2) . ?
C1 C2 1.469(2) . ?
C2 C5 1.386(2) . ?
C2 C3 1.391(2) . ?
C3 C8 1.374(3) . ?
C3 C4 1.496(3) . ?
C5 C6 1.402(2) . ?
C6 C7 1.393(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.395(3) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.529(3) . ?
C9 C14 1.531(3) . ?
C9 H9 1.0000 . ?
C10 C11 1.527(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.533(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.522(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.529(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C20 1.387(3) . ?
C15 C16 1.392(3) . ?
C16 C17 1.385(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.395(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.392(3) . ?
C18 C21 1.500(3) . ?
C19 C20 1.384(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 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
O4 S1 O3 120.96(9) . . ?
O4 S1 N2 107.59(9) . . ?
O3 S1 N2 103.60(8) . . ?
O4 S1 C15 107.58(9) . . ?
O3 S1 C15 109.59(9) . . ?
N2 S1 C15 106.64(9) . . ?
C1 N1 C4 110.75(15) . . ?
C1 N1 C9 125.40(14) . . ?
C4 N1 C9 123.64(15) . . ?
C5 N2 S1 127.04(13) . . ?
C5 N2 H1 116.2(13) . . ?
S1 N2 H1 111.4(13) . . ?
O1 C1 N1 126.07(16) . . ?
O1 C1 C2 126.95(17) . . ?
N1 C1 C2 106.98(15) . . ?
C5 C2 C3 122.28(17) . . ?
C5 C2 C1 128.72(17) . . ?
C3 C2 C1 109.00(16) . . ?
C8 C3 C2 121.28(18) . . ?
C8 C3 C4 131.85(17) . . ?
C2 C3 C4 106.87(16) . . ?
O2 C4 N1 124.84(17) . . ?
O2 C4 C3 128.83(17) . . ?
N1 C4 C3 106.32(15) . . ?
C2 C5 C6 116.93(17) . . ?
C2 C5 N2 116.79(16) . . ?
C6 C5 N2 126.22(17) . . ?
C7 C6 C5 120.10(18) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C6 C7 C8 122.45(18) . . ?
C6 C7 H7 118.8 . . ?
C8 C7 H7 118.8 . . ?
C3 C8 C7 116.93(18) . . ?
C3 C8 H8 121.5 . . ?
C7 C8 H8 121.5 . . ?
N1 C9 C10 111.64(15) . . ?
N1 C9 C14 110.35(15) . . ?
C10 C9 C14 111.79(15) . . ?
N1 C9 H9 107.6 . . ?
C10 C9 H9 107.6 . . ?
C14 C9 H9 107.6 . . ?
C11 C10 C9 110.30(16) . . ?
C11 C10 H10A 109.6 . . ?
C9 C10 H10A 109.6 . . ?
C11 C10 H10B 109.6 . . ?
C9 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
C10 C11 C12 110.96(16) . . ?
C10 C11 H11A 109.4 . . ?
C12 C11 H11A 109.4 . . ?
C10 C11 H11B 109.4 . . ?
C12 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
C13 C12 C11 110.82(16) . . ?
C13 C12 H12A 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
C12 C13 C14 111.57(16) . . ?
C12 C13 H13A 109.3 . . ?
C14 C13 H13A 109.3 . . ?
C12 C13 H13B 109.3 . . ?
C14 C13 H13B 109.3 . . ?
H13A C13 H13B 108.0 . . ?
C13 C14 C9 110.60(16) . . ?
C13 C14 H14A 109.5 . . ?
C9 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C9 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
C20 C15 C16 120.70(17) . . ?
C20 C15 S1 119.73(14) . . ?
C16 C15 S1 119.56(14) . . ?
C17 C16 C15 119.10(17) . . ?
C17 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
C16 C17 C18 121.32(18) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
C19 C18 C17 118.18(18) . . ?
C19 C18 C21 120.70(18) . . ?
C17 C18 C21 121.11(18) . . ?
C20 C19 C18 121.46(18) . . ?
C20 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
C19 C20 C15 119.23(18) . . ?
C19 C20 H20 120.4 . . ?
C15 C20 H20 120.4 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 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
O4 S1 N2 C5 51.95(18) . . . . ?
O3 S1 N2 C5 -178.85(15) . . . . ?
C15 S1 N2 C5 -63.23(18) . . . . ?
C4 N1 C1 O1 -177.15(17) . . . . ?
C9 N1 C1 O1 8.0(3) . . . . ?
C4 N1 C1 C2 2.5(2) . . . . ?
C9 N1 C1 C2 -172.31(16) . . . . ?
O1 C1 C2 C5 -2.0(3) . . . . ?
N1 C1 C2 C5 178.38(17) . . . . ?
O1 C1 C2 C3 178.78(17) . . . . ?
N1 C1 C2 C3 -0.9(2) . . . . ?
C5 C2 C3 C8 0.2(3) . . . . ?
C1 C2 C3 C8 179.53(17) . . . . ?
C5 C2 C3 C4 179.72(16) . . . . ?
C1 C2 C3 C4 -1.0(2) . . . . ?
C1 N1 C4 O2 176.08(17) . . . . ?
C9 N1 C4 O2 -9.0(3) . . . . ?
C1 N1 C4 C3 -3.09(19) . . . . ?
C9 N1 C4 C3 171.85(15) . . . . ?
C8 C3 C4 O2 2.8(3) . . . . ?
C2 C3 C4 O2 -176.68(18) . . . . ?
C8 C3 C4 N1 -178.12(19) . . . . ?
C2 C3 C4 N1 2.44(19) . . . . ?
C3 C2 C5 C6 1.2(3) . . . . ?
C1 C2 C5 C6 -177.97(17) . . . . ?
C3 C2 C5 N2 178.62(16) . . . . ?
C1 C2 C5 N2 -0.6(3) . . . . ?
S1 N2 C5 C2 157.07(14) . . . . ?
S1 N2 C5 C6 -25.8(3) . . . . ?
C2 C5 C6 C7 -1.8(3) . . . . ?
N2 C5 C6 C7 -178.94(17) . . . . ?
C5 C6 C7 C8 1.1(3) . . . . ?
C2 C3 C8 C7 -1.0(3) . . . . ?
C4 C3 C8 C7 179.64(18) . . . . ?
C6 C7 C8 C3 0.4(3) . . . . ?
C1 N1 C9 C10 -65.4(2) . . . . ?
C4 N1 C9 C10 120.38(18) . . . . ?
C1 N1 C9 C14 59.5(2) . . . . ?
C4 N1 C9 C14 -114.65(18) . . . . ?
N1 C9 C10 C11 -179.61(15) . . . . ?
C14 C9 C10 C11 56.2(2) . . . . ?
C9 C10 C11 C12 -56.6(2) . . . . ?
C10 C11 C12 C13 56.8(2) . . . . ?
C11 C12 C13 C14 -56.1(2) . . . . ?
C12 C13 C14 C9 55.1(2) . . . . ?
N1 C9 C14 C13 179.82(15) . . . . ?
C10 C9 C14 C13 -55.3(2) . . . . ?
O4 S1 C15 C20 -17.09(18) . . . . ?
O3 S1 C15 C20 -150.37(15) . . . . ?
N2 S1 C15 C20 98.10(17) . . . . ?
O4 S1 C15 C16 164.09(15) . . . . ?
O3 S1 C15 C16 30.80(18) . . . . ?
N2 S1 C15 C16 -80.72(17) . . . . ?
C20 C15 C16 C17 -0.3(3) . . . . ?
S1 C15 C16 C17 178.53(14) . . . . ?
C15 C16 C17 C18 -0.5(3) . . . . ?
C16 C17 C18 C19 0.9(3) . . . . ?
C16 C17 C18 C21 -177.85(18) . . . . ?
C17 C18 C19 C20 -0.5(3) . . . . ?
C21 C18 C19 C20 178.26(19) . . . . ?
C18 C19 C20 C15 -0.3(3) . . . . ?
C16 C15 C20 C19 0.7(3) . . . . ?
S1 C15 C20 C19 -178.14(15) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N2 H1 O1 . . . 2.849(2) 0.91(2) 2.12(2) 136.1(17) no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



#==============================================================================
#     End of CIF
#==============================================================================
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Ethanol'
