# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2024

####################################################################### 
# 
# 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_KB918_0m
_database_code_depnum_ccdc_archive 'CCDC 2293494'
loop_
_audit_author_name
_audit_author_address
'Sridhar Balasubramanian'
;CSIR Indian Institute of Chemical Technology
India
;
_audit_update_record             
;
2023-09-07 deposited with the CCDC.	2024-03-11 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         'C20 H17 N O4 S'
_chemical_formula_sum            'C20 H17 N O4 S'
_chemical_formula_weight         367.40

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                   11.908(2)
_cell_length_b                   10.3611(19)
_cell_length_c                   14.976(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.885(7)
_cell_angle_gamma                90
_cell_volume                     1830.3(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    8165
_cell_measurement_theta_min      3.0635
_cell_measurement_theta_max      30.3235

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_F_000             768
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.202
_shelx_estimated_absorpt_T_min   0.949
_shelx_estimated_absorpt_T_max   0.965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6760
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;

_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21574
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.398
_diffrn_reflns_theta_max         30.603
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             5552
_reflns_number_gt                4106
_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       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0545P)²+0.3775P] 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         5552
_refine_ls_number_parameters     242
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0415
_refine_ls_wR_factor_ref         0.1174
_refine_ls_wR_factor_gt          0.1042
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_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
C1 C 0.42668(11) 0.84287(14) 0.85142(9) 0.0344(3) Uani 1 1 d . . . . .
C2 C 0.54277(13) 0.86384(17) 0.87020(11) 0.0473(4) Uani 1 1 d . . . . .
H2 H 0.573956 0.910879 0.920435 0.057 Uiso 1 1 calc R U . . .
C3 C 0.60966(13) 0.81198(19) 0.81123(13) 0.0559(4) Uani 1 1 d . . . . .
H3 H 0.687640 0.825064 0.821161 0.067 Uiso 1 1 calc R U . . .
C4 C 0.56213(14) 0.74022(18) 0.73694(12) 0.0525(4) Uani 1 1 d . . . . .
H4 H 0.609133 0.705458 0.698393 0.063 Uiso 1 1 calc R U . . .
C5 C 0.44683(13) 0.71962(15) 0.71933(10) 0.0421(3) Uani 1 1 d . . . . .
H5 H 0.415793 0.671314 0.669665 0.051 Uiso 1 1 calc R U . . .
C6 C 0.37796(11) 0.77295(13) 0.77776(8) 0.0324(3) Uani 1 1 d . . . . .
C7 C 0.24884(11) 0.77024(13) 0.76639(8) 0.0308(3) Uani 1 1 d . . . . .
C8 C 0.19896(11) 0.63333(14) 0.76127(8) 0.0329(3) Uani 1 1 d . . . . .
C9 C 0.20817(12) 0.53968(14) 0.82700(9) 0.0374(3) Uani 1 1 d . . . . .
H9 H 0.249810 0.555358 0.883145 0.045 Uiso 1 1 calc R U . . .
C10 C 0.15417(12) 0.42016(14) 0.80863(10) 0.0393(3) Uani 1 1 d . . . . .
C11 C 0.16186(16) 0.31778(17) 0.88071(12) 0.0554(4) Uani 1 1 d . . . . .
H11A H 0.125257 0.240520 0.856213 0.083 Uiso 1 1 calc R U . . .
H11B H 0.125146 0.347814 0.930008 0.083 Uiso 1 1 calc R U . . .
H11C H 0.240091 0.299809 0.901824 0.083 Uiso 1 1 calc R U . . .
C12 C 0.09334(12) 0.39984(15) 0.72372(11) 0.0424(3) Uani 1 1 d . . . . .
H12 H 0.057314 0.320891 0.711553 0.051 Uiso 1 1 calc R U . . .
C13 C 0.08429(12) 0.49323(15) 0.65614(10) 0.0411(3) Uani 1 1 d . . . . .
H13 H 0.043864 0.476962 0.599621 0.049 Uiso 1 1 calc R U . . .
C14 C 0.13714(11) 0.61088(14) 0.67550(9) 0.0341(3) Uani 1 1 d . . . . .
C15 C 0.14208(11) 0.73108(14) 0.62445(8) 0.0328(3) Uani 1 1 d . . . . .
C16 C 0.10584(11) 0.78282(15) 0.53380(9) 0.0364(3) Uani 1 1 d . . . . .
C17 C 0.20552(12) 0.94435(15) 0.62162(9) 0.0371(3) Uani 1 1 d . . . . .
C18 C 0.14510(15) 1.05698(16) 0.65882(11) 0.0492(4) Uani 1 1 d . . . . .
H18A H 0.143222 1.128734 0.618083 0.074 Uiso 1 1 calc R U . . .
H18B H 0.184808 1.081402 0.716494 0.074 Uiso 1 1 calc R U . . .
H18C H 0.069017 1.032114 0.665426 0.074 Uiso 1 1 calc R U . . .
C19 C 0.32416(14) 0.97888(17) 0.60224(11) 0.0486(4) Uani 1 1 d . . . . .
H19A H 0.355994 0.906869 0.574119 0.073 Uiso 1 1 calc R U . . .
H19B H 0.371197 0.999408 0.657725 0.073 Uiso 1 1 calc R U . . .
H19C H 0.320066 1.052133 0.562676 0.073 Uiso 1 1 calc R U . . .
C20 C 0.19990(11) 0.82204(13) 0.67381(8) 0.0315(3) Uani 1 1 d . . . . .
N1 N 0.21696(10) 0.84722(12) 0.84223(7) 0.0357(3) Uani 1 1 d . . . . .
H1N H 0.1636(15) 0.8174(17) 0.8690(12) 0.048(5) Uiso 1 1 d . . . . .
O1 O 0.32503(11) 1.04046(12) 0.91229(9) 0.0608(3) Uani 1 1 d . . . . .
O2 O 0.32698(10) 0.84394(14) 0.99928(7) 0.0587(3) Uani 1 1 d . . . . .
O3 O 0.05602(9) 0.73202(12) 0.46698(6) 0.0460(3) Uani 1 1 d . . . . .
O4 O 0.13966(9) 0.90760(10) 0.53364(6) 0.0419(2) Uani 1 1 d . . . . .
S1 S 0.32344(3) 0.90284(3) 0.91261(2) 0.03505(10) Uani 1 1 d . . . . .


_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
C1 C6 1.3793(18) . ?
C1 C2 1.390(2) . ?
C1 S1 1.7454(14) . ?
C2 C3 1.377(2) . ?
C2 H2 0.9300 . ?
C3 C4 1.392(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.379(2) . ?
C4 H4 0.9300 . ?
C5 C6 1.3930(19) . ?
C5 H5 0.9300 . ?
C6 C7 1.5238(18) . ?
C7 N1 1.4795(17) . ?
C7 C20 1.5259(18) . ?
C7 C8 1.5357(19) . ?
C8 C9 1.3759(19) . ?
C8 C14 1.4095(17) . ?
C9 C10 1.405(2) . ?
C9 H9 0.9300 . ?
C10 C12 1.390(2) . ?
C10 C11 1.507(2) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.394(2) . ?
C12 H12 0.9300 . ?
C13 C14 1.384(2) . ?
C13 H13 0.9300 . ?
C14 C15 1.467(2) . ?
C15 C20 1.3300(18) . ?
C15 C16 1.4683(18) . ?
C16 O3 1.2113(15) . ?
C16 O4 1.3542(18) . ?
C17 O4 1.4875(16) . ?
C17 C20 1.495(2) . ?
C17 C18 1.517(2) . ?
C17 C19 1.523(2) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
N1 S1 1.6384(12) . ?
N1 H1N 0.854(18) . ?
O1 S1 1.4261(13) . ?
O2 S1 1.4296(11) . ?

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
C6 C1 C2 122.79(14) . . ?
C6 C1 S1 110.95(10) . . ?
C2 C1 S1 126.22(11) . . ?
C3 C2 C1 117.14(14) . . ?
C3 C2 H2 121.4 . . ?
C1 C2 H2 121.4 . . ?
C2 C3 C4 120.89(15) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 121.37(15) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C4 C5 C6 118.36(14) . . ?
C4 C5 H5 120.8 . . ?
C6 C5 H5 120.8 . . ?
C1 C6 C5 119.43(13) . . ?
C1 C6 C7 113.97(11) . . ?
C5 C6 C7 126.47(12) . . ?
N1 C7 C6 105.40(10) . . ?
N1 C7 C20 113.68(11) . . ?
C6 C7 C20 110.41(10) . . ?
N1 C7 C8 113.46(11) . . ?
C6 C7 C8 113.58(11) . . ?
C20 C7 C8 100.52(10) . . ?
C9 C8 C14 121.07(13) . . ?
C9 C8 C7 128.56(12) . . ?
C14 C8 C7 110.37(12) . . ?
C8 C9 C10 119.47(13) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
C12 C10 C9 118.66(14) . . ?
C12 C10 C11 121.42(14) . . ?
C9 C10 C11 119.92(14) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 C13 122.52(14) . . ?
C10 C12 H12 118.7 . . ?
C13 C12 H12 118.7 . . ?
C14 C13 C12 118.15(13) . . ?
C14 C13 H13 120.9 . . ?
C12 C13 H13 120.9 . . ?
C13 C14 C8 120.12(13) . . ?
C13 C14 C15 133.49(12) . . ?
C8 C14 C15 106.36(11) . . ?
C20 C15 C14 111.51(11) . . ?
C20 C15 C16 108.62(13) . . ?
C14 C15 C16 139.84(12) . . ?
O3 C16 O4 121.70(13) . . ?
O3 C16 C15 130.81(14) . . ?
O4 C16 C15 107.48(11) . . ?
O4 C17 C20 100.95(11) . . ?
O4 C17 C18 107.66(12) . . ?
C20 C17 C18 113.75(12) . . ?
O4 C17 C19 106.35(11) . . ?
C20 C17 C19 114.07(12) . . ?
C18 C17 C19 112.85(13) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 C17 111.53(11) . . ?
C15 C20 C7 111.09(12) . . ?
C17 C20 C7 137.23(11) . . ?
C7 N1 S1 115.22(9) . . ?
C7 N1 H1N 116.8(12) . . ?
S1 N1 H1N 112.7(11) . . ?
C16 O4 C17 111.33(10) . . ?
O1 S1 O2 115.54(8) . . ?
O1 S1 N1 111.03(7) . . ?
O2 S1 N1 110.96(7) . . ?
O1 S1 C1 110.09(7) . . ?
O2 S1 C1 112.93(7) . . ?
N1 S1 C1 94.34(6) . . ?

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
C6 C1 C2 C3 0.4(2) . . . . ?
S1 C1 C2 C3 -177.43(13) . . . . ?
C1 C2 C3 C4 -0.9(3) . . . . ?
C2 C3 C4 C5 0.6(3) . . . . ?
C3 C4 C5 C6 0.2(3) . . . . ?
C2 C1 C6 C5 0.5(2) . . . . ?
S1 C1 C6 C5 178.56(11) . . . . ?
C2 C1 C6 C7 -175.80(14) . . . . ?
S1 C1 C6 C7 2.30(15) . . . . ?
C4 C5 C6 C1 -0.7(2) . . . . ?
C4 C5 C6 C7 175.00(14) . . . . ?
C1 C6 C7 N1 -0.15(16) . . . . ?
C5 C6 C7 N1 -176.10(14) . . . . ?
C1 C6 C7 C20 123.01(13) . . . . ?
C5 C6 C7 C20 -52.94(19) . . . . ?
C1 C6 C7 C8 -124.96(13) . . . . ?
C5 C6 C7 C8 59.09(18) . . . . ?
N1 C7 C8 C9 -54.79(18) . . . . ?
C6 C7 C8 C9 65.56(18) . . . . ?
C20 C7 C8 C9 -176.52(13) . . . . ?
N1 C7 C8 C14 124.99(12) . . . . ?
C6 C7 C8 C14 -114.66(12) . . . . ?
C20 C7 C8 C14 3.25(14) . . . . ?
C14 C8 C9 C10 -0.6(2) . . . . ?
C7 C8 C9 C10 179.13(13) . . . . ?
C8 C9 C10 C12 0.5(2) . . . . ?
C8 C9 C10 C11 -178.85(14) . . . . ?
C9 C10 C12 C13 0.2(2) . . . . ?
C11 C10 C12 C13 179.55(14) . . . . ?
C10 C12 C13 C14 -0.8(2) . . . . ?
C12 C13 C14 C8 0.6(2) . . . . ?
C12 C13 C14 C15 -176.89(14) . . . . ?
C9 C8 C14 C13 0.1(2) . . . . ?
C7 C8 C14 C13 -179.73(12) . . . . ?
C9 C8 C14 C15 178.19(12) . . . . ?
C7 C8 C14 C15 -1.61(15) . . . . ?
C13 C14 C15 C20 176.71(15) . . . . ?
C8 C14 C15 C20 -1.05(16) . . . . ?
C13 C14 C15 C16 -5.8(3) . . . . ?
C8 C14 C15 C16 176.47(16) . . . . ?
C20 C15 C16 O3 176.44(14) . . . . ?
C14 C15 C16 O3 -1.1(3) . . . . ?
C20 C15 C16 O4 -2.83(15) . . . . ?
C14 C15 C16 O4 179.60(15) . . . . ?
C14 C15 C20 C17 179.67(11) . . . . ?
C16 C15 C20 C17 1.36(16) . . . . ?
C14 C15 C20 C7 3.30(16) . . . . ?
C16 C15 C20 C7 -175.01(10) . . . . ?
O4 C17 C20 C15 0.46(15) . . . . ?
C18 C17 C20 C15 115.47(14) . . . . ?
C19 C17 C20 C15 -113.14(14) . . . . ?
O4 C17 C20 C7 175.48(14) . . . . ?
C18 C17 C20 C7 -69.5(2) . . . . ?
C19 C17 C20 C7 61.9(2) . . . . ?
N1 C7 C20 C15 -125.52(13) . . . . ?
C6 C7 C20 C15 116.28(13) . . . . ?
C8 C7 C20 C15 -3.94(14) . . . . ?
N1 C7 C20 C17 59.5(2) . . . . ?
C6 C7 C20 C17 -58.7(2) . . . . ?
C8 C7 C20 C17 -178.96(15) . . . . ?
C6 C7 N1 S1 -2.27(14) . . . . ?
C20 C7 N1 S1 -123.32(11) . . . . ?
C8 C7 N1 S1 122.61(11) . . . . ?
O3 C16 O4 C17 -176.17(13) . . . . ?
C15 C16 O4 C17 3.18(15) . . . . ?
C20 C17 O4 C16 -2.30(14) . . . . ?
C18 C17 O4 C16 -121.78(13) . . . . ?
C19 C17 O4 C16 117.02(13) . . . . ?
C7 N1 S1 O1 116.64(11) . . . . ?
C7 N1 S1 O2 -113.42(11) . . . . ?
C7 N1 S1 C1 3.17(11) . . . . ?
C6 C1 S1 O1 -117.42(11) . . . . ?
C2 C1 S1 O1 60.60(16) . . . . ?
C6 C1 S1 O2 111.79(11) . . . . ?
C2 C1 S1 O2 -70.19(16) . . . . ?
C6 C1 S1 N1 -3.15(11) . . . . ?
C2 C1 S1 N1 174.87(14) . . . . ?

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
_geom_hbond_publ_flag
N1 H1N O3 0.854(18) 2.139(18) 2.9698(17) 164.3(16) 4_576 yes

_refine_diff_density_max         0.301
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.044



