# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_ad-83
_database_code_depnum_ccdc_archive 'CCDC 2352300'
loop_
_audit_author_name
_audit_author_address
'Ashutosh Bedekar'
;Department of Chemistry, M S University of Baroda, Vadodara
India
;
_audit_update_record             
;
2024-04-30 deposited with the CCDC.	2026-02-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H24 N2 O4 S'
_chemical_formula_sum            'C21 H24 N2 O4 S'
_chemical_formula_weight         400.48

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   8.8119(2)
_cell_length_b                   10.9981(3)
_cell_length_c                   11.1334(2)
_cell_angle_alpha                90.531(2)
_cell_angle_beta                 102.523(2)
_cell_angle_gamma                105.460(2)
_cell_volume                     1012.62(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    18888
_cell_measurement_theta_min      4.1020
_cell_measurement_theta_max      75.9770

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_F_000             424
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.241
_exptl_crystal_size_min          0.051
_exptl_absorpt_coefficient_mu    1.666
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.52138
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.91a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            32471
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         4.078
_diffrn_reflns_theta_max         76.198
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4058
_reflns_number_gt                3686
_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       'CrysAlisPro 1.171.43.91a (Rigaku OD, 2023)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.91a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.91a (Rigaku OD, 2023)'
_computing_structure_solution    SHELXT
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  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)+(0.0580P)²+0.2727P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4058
_refine_ls_number_parameters     266
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0355
_refine_ls_wR_factor_ref         0.0992
_refine_ls_wR_factor_gt          0.0960
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.000
_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 0.17888(4) 0.44163(3) 0.07502(3) 0.02394(11) Uani 1 1 d . . . . .
O1 O 0.43500(11) 0.63371(9) 0.52217(8) 0.0251(2) Uani 1 1 d . . . . .
O2 O 0.35870(11) 0.79160(9) 0.42244(8) 0.0237(2) Uani 1 1 d . . . . .
O3 O 0.22046(11) 0.05835(9) 0.32179(8) 0.0251(2) Uani 1 1 d . . . . .
O4 O 0.09757(11) -0.04057(9) 0.13455(8) 0.0239(2) Uani 1 1 d . . . . .
N1 N 0.36264(13) 0.49076(10) 0.30396(10) 0.0210(2) Uani 1 1 d . . . . .
N2 N 0.29456(13) 0.28606(10) 0.22888(10) 0.0203(2) Uani 1 1 d . . . . .
C1 C 0.37225(17) 0.85671(14) 0.53973(13) 0.0274(3) Uani 1 1 d . . . . .
H1A H 0.317419 0.923750 0.526096 0.041 Uiso 1 1 calc R U . . .
H1B H 0.486660 0.893961 0.578933 0.041 Uiso 1 1 calc R U . . .
H1C H 0.321831 0.796417 0.593463 0.041 Uiso 1 1 calc R U . . .
C2 C 0.39166(14) 0.68010(12) 0.42749(12) 0.0208(3) Uani 1 1 d . . . . .
C3 C 0.37126(15) 0.62317(12) 0.29883(12) 0.0209(3) Uani 1 1 d . . . . .
H1 H 0.271(2) 0.6327(16) 0.2500(16) 0.031 Uiso 1 1 d . U . . .
C4 C 0.51144(16) 0.69749(13) 0.24138(12) 0.0248(3) Uani 1 1 d . . . . .
H4A H 0.492133 0.664174 0.154868 0.030 Uiso 1 1 calc R U . . .
H4B H 0.511987 0.787611 0.240559 0.030 Uiso 1 1 calc R U . . .
C5 C 0.67420(15) 0.68796(13) 0.31109(12) 0.0242(3) Uani 1 1 d . . . . .
C6 C 0.75949(16) 0.76725(14) 0.41613(13) 0.0292(3) Uani 1 1 d . . . . .
H6A H 0.718359 0.832503 0.441117 0.035 Uiso 1 1 calc R U . . .
C7 C 0.90376(18) 0.75179(17) 0.48448(14) 0.0370(4) Uani 1 1 d . . . . .
H7A H 0.960879 0.806466 0.555846 0.044 Uiso 1 1 calc R U . . .
C8 C 0.96487(18) 0.65697(17) 0.44910(16) 0.0399(4) Uani 1 1 d . . . . .
H8A H 1.062389 0.645208 0.497145 0.048 Uiso 1 1 calc R U . . .
C9 C 0.88370(19) 0.57967(15) 0.34389(18) 0.0399(4) Uani 1 1 d . . . . .
H9A H 0.926872 0.515994 0.318200 0.048 Uiso 1 1 calc R U . . .
C10 C 0.73913(17) 0.59465(14) 0.27547(15) 0.0316(3) Uani 1 1 d . . . . .
H10A H 0.683659 0.540600 0.203385 0.038 Uiso 1 1 calc R U . . .
C11 C 0.28393(14) 0.40429(12) 0.20827(12) 0.0198(3) Uani 1 1 d . . . . .
C12 C 0.21580(14) 0.17815(12) 0.14073(11) 0.0197(3) Uani 1 1 d . . . . .
H12A H 0.109787 0.189731 0.095954 0.024 Uiso 1 1 calc R U . . .
C13 C 0.31270(15) 0.16522(12) 0.04319(12) 0.0216(3) Uani 1 1 d . . . . .
H13A H 0.255401 0.086580 -0.009862 0.026 Uiso 1 1 calc R U . . .
H13B H 0.315319 0.237126 -0.009895 0.026 Uiso 1 1 calc R U . . .
C14 C 0.48426(15) 0.16205(13) 0.09721(11) 0.0214(3) Uani 1 1 d . . . . .
C15 C 0.61210(16) 0.26917(13) 0.09792(12) 0.0261(3) Uani 1 1 d . . . . .
H15A H 0.590111 0.344369 0.066903 0.031 Uiso 1 1 calc R U . . .
C16 C 0.77146(17) 0.26727(15) 0.14349(13) 0.0328(3) Uani 1 1 d . . . . .
H16A H 0.857616 0.340252 0.141813 0.039 Uiso 1 1 calc R U . . .
C17 C 0.80414(16) 0.15918(16) 0.19113(13) 0.0321(3) Uani 1 1 d . . . . .
H17A H 0.912822 0.158075 0.223091 0.038 Uiso 1 1 calc R U . . .
C18 C 0.67850(17) 0.05223(15) 0.19239(13) 0.0285(3) Uani 1 1 d . . . . .
H18A H 0.700948 -0.021877 0.225949 0.034 Uiso 1 1 calc R U . . .
C19 C 0.51919(16) 0.05362(13) 0.14431(12) 0.0244(3) Uani 1 1 d . . . . .
H19A H 0.433572 -0.020405 0.143768 0.029 Uiso 1 1 calc R U . . .
C20 C 0.18024(14) 0.06063(12) 0.21123(12) 0.0197(3) Uani 1 1 d . . . . .
C21 C 0.05637(16) -0.15933(13) 0.19149(13) 0.0274(3) Uani 1 1 d . . . . .
H21A H 0.008850 -0.228797 0.127216 0.041 Uiso 1 1 calc R U . . .
H21B H -0.021820 -0.156777 0.241403 0.041 Uiso 1 1 calc R U . . .
H21C H 0.154221 -0.172696 0.244328 0.041 Uiso 1 1 calc R U . . .
H1N H 0.420(2) 0.4668(17) 0.3676(17) 0.032(4) Uiso 1 1 d . . . . .
H2N H 0.346(2) 0.2682(16) 0.3002(17) 0.029(4) Uiso 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
S1 C11 1.6867(13) . ?
O1 C2 1.2068(16) . ?
O2 C2 1.3324(16) . ?
O2 C1 1.4497(16) . ?
O3 C20 1.2073(15) . ?
O4 C20 1.3337(15) . ?
O4 C21 1.4499(16) . ?
N1 C11 1.3526(16) . ?
N1 C3 1.4402(17) . ?
N1 H1N 0.862(19) . ?
N2 C11 1.3466(17) . ?
N2 C12 1.4483(16) . ?
N2 H2N 0.876(18) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.5126(18) . ?
C3 C4 1.5547(18) . ?
C3 H1 0.961(17) . ?
C4 C5 1.5064(19) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C10 1.393(2) . ?
C5 C6 1.3940(19) . ?
C6 C7 1.386(2) . ?
C6 H6A 0.9500 . ?
C7 C8 1.384(3) . ?
C7 H7A 0.9500 . ?
C8 C9 1.379(3) . ?
C8 H8A 0.9500 . ?
C9 C10 1.387(2) . ?
C9 H9A 0.9500 . ?
C10 H10A 0.9500 . ?
C12 C20 1.5147(18) . ?
C12 C13 1.5468(17) . ?
C12 H12A 1.0000 . ?
C13 C14 1.5108(17) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C19 1.389(2) . ?
C14 C15 1.3948(18) . ?
C15 C16 1.392(2) . ?
C15 H15A 0.9500 . ?
C16 C17 1.380(2) . ?
C16 H16A 0.9500 . ?
C17 C18 1.386(2) . ?
C17 H17A 0.9500 . ?
C18 C19 1.3940(19) . ?
C18 H18A 0.9500 . ?
C19 H19A 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
C2 O2 C1 116.29(10) . . ?
C20 O4 C21 115.91(10) . . ?
C11 N1 C3 123.16(11) . . ?
C11 N1 H1N 118.0(12) . . ?
C3 N1 H1N 118.4(12) . . ?
C11 N2 C12 123.89(11) . . ?
C11 N2 H2N 121.3(11) . . ?
C12 N2 H2N 114.7(11) . . ?
O2 C1 H1A 109.5 . . ?
O2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 O2 124.09(12) . . ?
O1 C2 C3 125.53(12) . . ?
O2 C2 C3 110.36(11) . . ?
N1 C3 C2 109.32(11) . . ?
N1 C3 C4 112.58(11) . . ?
C2 C3 C4 109.72(10) . . ?
N1 C3 H1 109.5(10) . . ?
C2 C3 H1 107.3(10) . . ?
C4 C3 H1 108.3(10) . . ?
C5 C4 C3 112.49(10) . . ?
C5 C4 H4A 109.1 . . ?
C3 C4 H4A 109.1 . . ?
C5 C4 H4B 109.1 . . ?
C3 C4 H4B 109.1 . . ?
H4A C4 H4B 107.8 . . ?
C10 C5 C6 118.34(13) . . ?
C10 C5 C4 120.41(12) . . ?
C6 C5 C4 121.16(12) . . ?
C7 C6 C5 120.64(14) . . ?
C7 C6 H6A 119.7 . . ?
C5 C6 H6A 119.7 . . ?
C8 C7 C6 120.23(15) . . ?
C8 C7 H7A 119.9 . . ?
C6 C7 H7A 119.9 . . ?
C9 C8 C7 119.76(15) . . ?
C9 C8 H8A 120.1 . . ?
C7 C8 H8A 120.1 . . ?
C8 C9 C10 120.15(15) . . ?
C8 C9 H9A 119.9 . . ?
C10 C9 H9A 119.9 . . ?
C9 C10 C5 120.85(14) . . ?
C9 C10 H10A 119.6 . . ?
C5 C10 H10A 119.6 . . ?
N2 C11 N1 114.52(11) . . ?
N2 C11 S1 122.93(10) . . ?
N1 C11 S1 122.54(10) . . ?
N2 C12 C20 108.36(10) . . ?
N2 C12 C13 113.43(10) . . ?
C20 C12 C13 112.19(10) . . ?
N2 C12 H12A 107.5 . . ?
C20 C12 H12A 107.5 . . ?
C13 C12 H12A 107.5 . . ?
C14 C13 C12 114.07(10) . . ?
C14 C13 H13A 108.7 . . ?
C12 C13 H13A 108.7 . . ?
C14 C13 H13B 108.7 . . ?
C12 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
C19 C14 C15 118.58(12) . . ?
C19 C14 C13 121.63(11) . . ?
C15 C14 C13 119.77(12) . . ?
C16 C15 C14 120.83(14) . . ?
C16 C15 H15A 119.6 . . ?
C14 C15 H15A 119.6 . . ?
C17 C16 C15 119.89(13) . . ?
C17 C16 H16A 120.1 . . ?
C15 C16 H16A 120.1 . . ?
C16 C17 C18 120.07(13) . . ?
C16 C17 H17A 120.0 . . ?
C18 C17 H17A 120.0 . . ?
C17 C18 C19 119.88(14) . . ?
C17 C18 H18A 120.1 . . ?
C19 C18 H18A 120.1 . . ?
C14 C19 C18 120.72(13) . . ?
C14 C19 H19A 119.6 . . ?
C18 C19 H19A 119.6 . . ?
O3 C20 O4 124.34(12) . . ?
O3 C20 C12 124.89(11) . . ?
O4 C20 C12 110.78(10) . . ?
O4 C21 H21A 109.5 . . ?
O4 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O4 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
C1 O2 C2 O1 -1.96(17) . . . . ?
C1 O2 C2 C3 179.55(10) . . . . ?
C11 N1 C3 C2 152.90(11) . . . . ?
C11 N1 C3 C4 -84.89(14) . . . . ?
O1 C2 C3 N1 17.45(17) . . . . ?
O2 C2 C3 N1 -164.08(10) . . . . ?
O1 C2 C3 C4 -106.46(14) . . . . ?
O2 C2 C3 C4 72.01(13) . . . . ?
N1 C3 C4 C5 -58.51(14) . . . . ?
C2 C3 C4 C5 63.48(14) . . . . ?
C3 C4 C5 C10 93.25(15) . . . . ?
C3 C4 C5 C6 -83.32(15) . . . . ?
C10 C5 C6 C7 -1.2(2) . . . . ?
C4 C5 C6 C7 175.45(13) . . . . ?
C5 C6 C7 C8 -0.1(2) . . . . ?
C6 C7 C8 C9 1.5(2) . . . . ?
C7 C8 C9 C10 -1.7(2) . . . . ?
C8 C9 C10 C5 0.4(2) . . . . ?
C6 C5 C10 C9 1.0(2) . . . . ?
C4 C5 C10 C9 -175.63(13) . . . . ?
C12 N2 C11 N1 178.11(10) . . . . ?
C12 N2 C11 S1 -1.00(17) . . . . ?
C3 N1 C11 N2 177.52(11) . . . . ?
C3 N1 C11 S1 -3.36(16) . . . . ?
C11 N2 C12 C20 -151.23(11) . . . . ?
C11 N2 C12 C13 83.49(14) . . . . ?
N2 C12 C13 C14 54.57(15) . . . . ?
C20 C12 C13 C14 -68.63(13) . . . . ?
C12 C13 C14 C19 77.92(15) . . . . ?
C12 C13 C14 C15 -103.50(14) . . . . ?
C19 C14 C15 C16 0.73(19) . . . . ?
C13 C14 C15 C16 -177.89(12) . . . . ?
C14 C15 C16 C17 -1.4(2) . . . . ?
C15 C16 C17 C18 0.7(2) . . . . ?
C16 C17 C18 C19 0.6(2) . . . . ?
C15 C14 C19 C18 0.62(19) . . . . ?
C13 C14 C19 C18 179.21(12) . . . . ?
C17 C18 C19 C14 -1.3(2) . . . . ?
C21 O4 C20 O3 -0.29(17) . . . . ?
C21 O4 C20 C12 179.94(10) . . . . ?
N2 C12 C20 O3 -4.03(16) . . . . ?
C13 C12 C20 O3 121.97(13) . . . . ?
N2 C12 C20 O4 175.73(9) . . . . ?
C13 C12 C20 O4 -58.26(13) . . . . ?

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
C1 H1B O3 0.98 2.49 3.4521(17) 168.0 2_666 yes
C21 H21C O2 0.98 2.49 3.4383(16) 164.2 1_545 yes
N1 H1N O1 0.862(19) 2.11(2) 2.9419(15) 160.9(16) 2_666 yes
N2 H2N O1 0.876(18) 2.450(18) 3.1795(14) 141.1(15) 2_666 yes

_refine_diff_density_max         0.308
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.048

