# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

####################################################################### 
# 
# 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_ga_90422a_a
_database_code_depnum_ccdc_archive 'CCDC 1947457'
loop_
_audit_author_name
_audit_author_address
'Liu Hui'
;Jiaxing University 
China
;
_audit_update_record             
;
2019-08-16 deposited with the CCDC.	2020-02-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H24 N2 O3 S'
_chemical_formula_weight         384.48

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   9.6428(9)
_cell_length_b                   13.1230(18)
_cell_length_c                   33.188(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4199.7(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1273
_cell_measurement_theta_min      4.61
_cell_measurement_theta_max      29.86

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_F_000             1632
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.011
_shelx_estimated_absorpt_T_min   0.779
_shelx_estimated_absorpt_T_max   0.923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.646
_exptl_absorpt_correction_T_max  0.751
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     1.34138
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26527
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         4.614
_diffrn_reflns_theta_max         56.978
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4295
_reflns_number_gt                3197
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0804P)²+0.6160P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4295
_refine_ls_number_parameters     252
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0468
_refine_ls_wR_factor_ref         0.1481
_refine_ls_wR_factor_gt          0.1352
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_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
S1 S 0.33607(7) 0.61646(4) 0.56704(2) 0.0759(2) Uani 1 1 d . . . . .
N1 N 0.29809(17) 0.61236(13) 0.61591(4) 0.0642(4) Uani 1 1 d . . . . .
N2 N 0.45113(13) 0.72233(15) 0.77964(4) 0.0640(5) Uani 1 1 d . . . . .
H2 H 0.534(2) 0.7078(15) 0.7756(6) 0.063(5) Uiso 1 1 d . . . . .
O1 O 0.23969(11) 0.70220(14) 0.75154(4) 0.0826(5) Uani 1 1 d . . . . .
O2 O 0.2092(2) 0.60309(16) 0.54596(5) 0.1012(6) Uani 1 1 d . . . . .
O3 O 0.4165(2) 0.70609(14) 0.56213(5) 0.1126(7) Uani 1 1 d . . . . .
C1 C 0.3910(2) 0.64638(17) 0.64531(6) 0.0705(5) Uani 1 1 d . . . . .
H1 H 0.464692 0.690518 0.640587 0.085 Uiso 1 1 calc R U . . .
C2 C 0.35884(17) 0.60638(17) 0.68129(6) 0.0644(5) Uani 1 1 d . . . . .
C3 C 0.24179(17) 0.54068(15) 0.67514(5) 0.0566(4) Uani 1 1 d . . . . .
C4 C 0.1644(2) 0.4790(2) 0.70089(7) 0.0791(6) Uani 1 1 d . . . . .
H4 H 0.185076 0.476200 0.728240 0.095 Uiso 1 1 calc R U . . .
C5 C 0.0584(3) 0.4228(2) 0.68552(10) 0.1019(8) Uani 1 1 d . . . . .
H5 H 0.006290 0.381559 0.702553 0.122 Uiso 1 1 calc R U . . .
C6 C 0.0271(3) 0.4263(2) 0.64509(10) 0.1010(9) Uani 1 1 d . . . . .
H6 H -0.045920 0.386936 0.635479 0.121 Uiso 1 1 calc R U . . .
C7 C 0.0995(2) 0.48538(18) 0.61857(7) 0.0774(6) Uani 1 1 d . . . . .
H7 H 0.077343 0.487122 0.591306 0.093 Uiso 1 1 calc R U . . .
C8 C 0.20774(17) 0.54279(15) 0.63428(5) 0.0560(4) Uani 1 1 d . . . . .
C9 C 0.43638(19) 0.6224(2) 0.71978(7) 0.0911(8) Uani 1 1 d . . . . .
H9A H 0.525006 0.653359 0.713380 0.109 Uiso 1 1 calc R U . . .
H9B H 0.455275 0.556157 0.731552 0.109 Uiso 1 1 calc R U . . .
C10 C 0.36522(16) 0.68778(18) 0.75144(5) 0.0652(5) Uani 1 1 d . . . . .
C11 C 0.41282(16) 0.77500(16) 0.81725(5) 0.0596(5) Uani 1 1 d . . . . .
C12 C 0.3415(3) 0.8761(2) 0.80793(8) 0.0952(8) Uani 1 1 d . . . . .
H12A H 0.403077 0.918544 0.792588 0.143 Uiso 1 1 calc R U . . .
H12B H 0.317937 0.909761 0.832678 0.143 Uiso 1 1 calc R U . . .
H12C H 0.258709 0.863613 0.792651 0.143 Uiso 1 1 calc R U . . .
C13 C 0.3194(2) 0.7067(2) 0.84214(6) 0.0928(8) Uani 1 1 d . . . . .
H13A H 0.235000 0.694028 0.827648 0.139 Uiso 1 1 calc R U . . .
H13B H 0.298311 0.739616 0.867245 0.139 Uiso 1 1 calc R U . . .
H13C H 0.365716 0.643306 0.847309 0.139 Uiso 1 1 calc R U . . .
C14 C 0.5461(2) 0.7957(2) 0.83995(7) 0.0819(7) Uani 1 1 d . . . . .
H14A H 0.592435 0.732474 0.845379 0.123 Uiso 1 1 calc R U . . .
H14B H 0.525095 0.829338 0.864909 0.123 Uiso 1 1 calc R U . . .
H14C H 0.605119 0.838528 0.823953 0.123 Uiso 1 1 calc R U . . .
C15 C 0.4419(2) 0.51017(16) 0.55893(5) 0.0630(5) Uani 1 1 d . . . . .
C16 C 0.3844(3) 0.4199(2) 0.54664(7) 0.0806(6) Uani 1 1 d . . . . .
H16 H 0.289400 0.415495 0.542139 0.097 Uiso 1 1 calc R U . . .
C17 C 0.4670(3) 0.3362(2) 0.54098(7) 0.0910(7) Uani 1 1 d . . . . .
H17 H 0.426534 0.275451 0.532678 0.109 Uiso 1 1 calc R U . . .
C18 C 0.6054(3) 0.3392(2) 0.54705(6) 0.0856(7) Uani 1 1 d . . . . .
C19 C 0.6627(3) 0.4285(3) 0.55933(9) 0.1048(10) Uani 1 1 d . . . . .
H19 H 0.757905 0.431802 0.563559 0.126 Uiso 1 1 calc R U . . .
C20 C 0.5821(3) 0.5155(2) 0.56578(8) 0.0918(7) Uani 1 1 d . . . . .
H20 H 0.622647 0.575863 0.574532 0.110 Uiso 1 1 calc R U . . .
C21 C 0.6949(4) 0.2470(3) 0.54063(9) 0.1458(16) Uani 1 1 d . . . . .
H21A H 0.665192 0.193257 0.558264 0.219 Uiso 1 1 calc R U . . .
H21B H 0.789766 0.263874 0.546370 0.219 Uiso 1 1 calc R U . . .
H21C H 0.687103 0.224837 0.513155 0.219 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 O3 1.418(2) . ?
S1 O2 1.4205(19) . ?
S1 N1 1.6636(15) . ?
S1 C15 1.749(2) . ?
N1 C1 1.398(2) . ?
N1 C8 1.402(2) . ?
N2 C10 1.330(2) . ?
N2 C11 1.474(2) . ?
N2 H2 0.84(2) . ?
O1 C10 1.2252(19) . ?
C1 C2 1.341(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.435(3) . ?
C2 C9 1.495(3) . ?
C3 C4 1.394(3) . ?
C3 C8 1.396(2) . ?
C4 C5 1.359(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.376(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.364(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.389(3) . ?
C7 H7 0.9300 . ?
C9 C10 1.520(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C11 C14 1.514(2) . ?
C11 C13 1.516(3) . ?
C11 C12 1.526(3) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.369(3) . ?
C15 C20 1.373(3) . ?
C16 C17 1.370(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.350(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.358(4) . ?
C18 C21 1.502(4) . ?
C19 C20 1.398(4) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 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
O3 S1 O2 121.12(13) . . ?
O3 S1 N1 105.03(10) . . ?
O2 S1 N1 106.66(10) . . ?
O3 S1 C15 108.96(12) . . ?
O2 S1 C15 109.15(11) . . ?
N1 S1 C15 104.64(8) . . ?
C1 N1 C8 107.63(15) . . ?
C1 N1 S1 121.94(13) . . ?
C8 N1 S1 125.60(13) . . ?
C10 N2 C11 126.87(14) . . ?
C10 N2 H2 114.0(14) . . ?
C11 N2 H2 119.0(14) . . ?
C2 C1 N1 110.38(17) . . ?
C2 C1 H1 124.8 . . ?
N1 C1 H1 124.8 . . ?
C1 C2 C3 106.90(16) . . ?
C1 C2 C9 126.2(2) . . ?
C3 C2 C9 126.81(19) . . ?
C4 C3 C8 118.77(18) . . ?
C4 C3 C2 133.09(18) . . ?
C8 C3 C2 108.13(16) . . ?
C5 C4 C3 119.2(2) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 C6 120.8(2) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C7 C6 C5 122.4(2) . . ?
C7 C6 H6 118.8 . . ?
C5 C6 H6 118.8 . . ?
C6 C7 C8 116.8(2) . . ?
C6 C7 H7 121.6 . . ?
C8 C7 H7 121.6 . . ?
C7 C8 C3 122.06(18) . . ?
C7 C8 N1 131.09(18) . . ?
C3 C8 N1 106.82(15) . . ?
C2 C9 C10 116.37(16) . . ?
C2 C9 H9A 108.2 . . ?
C10 C9 H9A 108.2 . . ?
C2 C9 H9B 108.2 . . ?
C10 C9 H9B 108.2 . . ?
H9A C9 H9B 107.3 . . ?
O1 C10 N2 124.12(17) . . ?
O1 C10 C9 122.34(16) . . ?
N2 C10 C9 113.45(14) . . ?
N2 C11 C14 107.04(14) . . ?
N2 C11 C13 109.48(18) . . ?
C14 C11 C13 109.83(17) . . ?
N2 C11 C12 110.43(16) . . ?
C14 C11 C12 109.1(2) . . ?
C13 C11 C12 110.89(19) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C20 119.5(2) . . ?
C16 C15 S1 119.97(17) . . ?
C20 C15 S1 120.55(19) . . ?
C15 C16 C17 119.9(2) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C18 C17 C16 122.1(3) . . ?
C18 C17 H17 119.0 . . ?
C16 C17 H17 119.0 . . ?
C17 C18 C19 118.2(2) . . ?
C17 C18 C21 121.6(3) . . ?
C19 C18 C21 120.2(3) . . ?
C18 C19 C20 121.6(2) . . ?
C18 C19 H19 119.2 . . ?
C20 C19 H19 119.2 . . ?
C15 C20 C19 118.7(3) . . ?
C15 C20 H20 120.6 . . ?
C19 C20 H20 120.6 . . ?
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
O3 S1 N1 C1 -34.9(2) . . . . ?
O2 S1 N1 C1 -164.59(17) . . . . ?
C15 S1 N1 C1 79.81(18) . . . . ?
O3 S1 N1 C8 172.84(17) . . . . ?
O2 S1 N1 C8 43.13(19) . . . . ?
C15 S1 N1 C8 -72.47(18) . . . . ?
C8 N1 C1 C2 -3.4(2) . . . . ?
S1 N1 C1 C2 -160.03(15) . . . . ?
N1 C1 C2 C3 1.7(2) . . . . ?
N1 C1 C2 C9 178.12(19) . . . . ?
C1 C2 C3 C4 179.5(2) . . . . ?
C9 C2 C3 C4 3.1(4) . . . . ?
C1 C2 C3 C8 0.7(2) . . . . ?
C9 C2 C3 C8 -175.73(19) . . . . ?
C8 C3 C4 C5 0.0(3) . . . . ?
C2 C3 C4 C5 -178.7(2) . . . . ?
C3 C4 C5 C6 0.1(4) . . . . ?
C4 C5 C6 C7 -0.1(5) . . . . ?
C5 C6 C7 C8 0.0(4) . . . . ?
C6 C7 C8 C3 0.0(3) . . . . ?
C6 C7 C8 N1 -177.8(2) . . . . ?
C4 C3 C8 C7 0.0(3) . . . . ?
C2 C3 C8 C7 178.98(18) . . . . ?
C4 C3 C8 N1 178.28(18) . . . . ?
C2 C3 C8 N1 -2.7(2) . . . . ?
C1 N1 C8 C7 -178.2(2) . . . . ?
S1 N1 C8 C7 -22.7(3) . . . . ?
C1 N1 C8 C3 3.7(2) . . . . ?
S1 N1 C8 C3 159.23(14) . . . . ?
C1 C2 C9 C10 109.1(3) . . . . ?
C3 C2 C9 C10 -75.2(3) . . . . ?
C11 N2 C10 O1 5.8(4) . . . . ?
C11 N2 C10 C9 -170.8(2) . . . . ?
C2 C9 C10 O1 20.8(4) . . . . ?
C2 C9 C10 N2 -162.6(2) . . . . ?
C10 N2 C11 C14 178.0(2) . . . . ?
C10 N2 C11 C13 59.0(3) . . . . ?
C10 N2 C11 C12 -63.3(3) . . . . ?
O3 S1 C15 C16 -154.86(17) . . . . ?
O2 S1 C15 C16 -20.6(2) . . . . ?
N1 S1 C15 C16 93.23(17) . . . . ?
O3 S1 C15 C20 26.8(2) . . . . ?
O2 S1 C15 C20 161.06(18) . . . . ?
N1 S1 C15 C20 -85.09(19) . . . . ?
C20 C15 C16 C17 -0.5(3) . . . . ?
S1 C15 C16 C17 -178.85(18) . . . . ?
C15 C16 C17 C18 -0.1(4) . . . . ?
C16 C17 C18 C19 0.3(4) . . . . ?
C16 C17 C18 C21 -179.8(2) . . . . ?
C17 C18 C19 C20 0.2(4) . . . . ?
C21 C18 C19 C20 -179.7(2) . . . . ?
C16 C15 C20 C19 1.0(3) . . . . ?
S1 C15 C20 C19 179.32(19) . . . . ?
C18 C19 C20 C15 -0.9(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C13 H13A O1 0.96 2.53 3.104(3) 118.6 .
C12 H12C O1 0.96 2.53 3.110(3) 119.3 .
C9 H9A O1 0.97 2.46 3.249(2) 138.3 6_657
C7 H7 O2 0.93 2.49 3.052(3) 119.1 .
N2 H2 O1 0.84(2) 2.18(2) 2.9804(18) 161.4(19) 6_657

_refine_diff_density_max         0.249
_refine_diff_density_min         -0.337
_refine_diff_density_rms         0.037



