# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_JD_a
_database_code_depnum_ccdc_archive 'CCDC 2149550'
loop_
_audit_author_name
_audit_author_address
'Biraj borah'
;Tezpur University
India
;
_audit_update_record             
;
2022-02-01 deposited with the CCDC.	2023-05-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H18 N2 O4'
_chemical_formula_weight         362.37

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'

_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                   10.0642(7)
_cell_length_b                   7.3128(5)
_cell_length_c                   23.5961(16)
_cell_angle_alpha                90
_cell_angle_beta                 97.735(2)
_cell_angle_gamma                90
_cell_volume                     1720.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    9954
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      27.01

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_F_000             748
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.23
_exptl_absorpt_coefficient_mu    0.098
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.955
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            70401
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.742
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3948
_reflns_number_gt                3439
_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    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_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)+(0.0370P)²+0.8431P] 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     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.0135(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3948
_refine_ls_number_parameters     250
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0343
_refine_ls_wR_factor_ref         0.0868
_refine_ls_wR_factor_gt          0.0833
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_restrained_S_all      0.989
_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
O1 O 0.74430(8) 0.41977(11) 0.76323(3) 0.02126(19) Uani 1 1 d . . . . .
O2 O 1.02084(8) 0.35255(12) 0.69438(4) 0.0283(2) Uani 1 1 d . . . . .
H2 H 1.101921 0.370933 0.698025 0.042 Uiso 1 1 calc R U . . .
O3 O 0.46539(9) 0.78803(13) 0.40606(3) 0.0287(2) Uani 1 1 d . . . . .
O4 O 0.29365(9) 0.84353(14) 0.44948(4) 0.0302(2) Uani 1 1 d . . . . .
N1 N 0.71694(9) 0.63076(12) 0.66082(4) 0.01602(19) Uani 1 1 d . . . . .
N2 N 0.41187(10) 0.80005(13) 0.44991(4) 0.0199(2) Uani 1 1 d . . . . .
C1 C 0.49208(11) 0.75942(15) 0.50424(5) 0.0170(2) Uani 1 1 d . . . . .
C2 C 0.43601(11) 0.78451(15) 0.55430(5) 0.0180(2) Uani 1 1 d . . . . .
H2A H 0.349141 0.829296 0.552912 0.022 Uiso 1 1 calc R U . . .
C3 C 0.51025(11) 0.74244(15) 0.60611(5) 0.0171(2) Uani 1 1 d . . . . .
H3 H 0.473053 0.759366 0.639734 0.021 Uiso 1 1 calc R U . . .
C4 C 0.64141(11) 0.67430(14) 0.60867(5) 0.0156(2) Uani 1 1 d . . . . .
C5 C 0.69568(11) 0.65082(16) 0.55718(5) 0.0190(2) Uani 1 1 d . . . . .
H5 H 0.782540 0.606409 0.558142 0.023 Uiso 1 1 calc R U . . .
C6 C 0.62141(12) 0.69298(16) 0.50526(5) 0.0193(2) Uani 1 1 d . . . . .
C7 C 0.68823(10) 0.70570(15) 0.71306(5) 0.0153(2) Uani 1 1 d . . . . .
C8 C 0.70316(11) 0.59772(15) 0.76267(5) 0.0173(2) Uani 1 1 d . . . . .
C9 C 0.74837(12) 0.33895(15) 0.70804(5) 0.0195(2) Uani 1 1 d . . . . .
H9A H 0.658475 0.302397 0.692014 0.023 Uiso 1 1 calc R U . . .
H9B H 0.803702 0.229926 0.712407 0.023 Uiso 1 1 calc R U . . .
C10 C 0.80395(11) 0.46934(15) 0.66692(5) 0.0171(2) Uani 1 1 d . . . . .
H10 H 0.798610 0.409287 0.629555 0.021 Uiso 1 1 calc R U . . .
C11 C 0.65447(11) 0.88993(15) 0.71767(5) 0.0175(2) Uani 1 1 d . . . . .
H11 H 0.647324 0.964265 0.685423 0.021 Uiso 1 1 calc R U . . .
C12 C 0.63143(11) 0.96358(16) 0.76966(5) 0.0201(2) Uani 1 1 d . . . . .
H12 H 0.607988 1.086075 0.772045 0.024 Uiso 1 1 calc R U . . .
C13 C 0.64351(11) 0.85371(17) 0.81818(5) 0.0217(2) Uani 1 1 d . . . . .
H13 H 0.627217 0.902404 0.853002 0.026 Uiso 1 1 calc R U . . .
C14 C 0.67975(11) 0.67202(17) 0.81467(5) 0.0205(2) Uani 1 1 d . . . . .
H14 H 0.688495 0.599150 0.847262 0.025 Uiso 1 1 calc R U . . .
C15 C 0.95137(11) 0.52283(16) 0.68619(5) 0.0194(2) Uani 1 1 d . . . . .
H15 H 0.958200 0.588699 0.722634 0.023 Uiso 1 1 calc R U . . .
C16 C 1.00287(11) 0.64241(16) 0.64179(5) 0.0191(2) Uani 1 1 d . . . . .
C17 C 1.05374(12) 0.56556(18) 0.59500(5) 0.0239(3) Uani 1 1 d . . . . .
H17 H 1.062062 0.439278 0.592424 0.029 Uiso 1 1 calc R U . . .
C18 C 1.09191(12) 0.6764(2) 0.55236(5) 0.0292(3) Uani 1 1 d . . . . .
H18 H 1.126083 0.624394 0.521381 0.035 Uiso 1 1 calc R U . . .
C19 C 1.07926(12) 0.8646(2) 0.55580(6) 0.0313(3) Uani 1 1 d . . . . .
H19 H 1.104595 0.938844 0.527107 0.038 Uiso 1 1 calc R U . . .
C20 C 1.02878(13) 0.94181(19) 0.60208(6) 0.0306(3) Uani 1 1 d . . . . .
H20 H 1.019666 1.068059 0.604309 0.037 Uiso 1 1 calc R U . . .
C21 C 0.99182(12) 0.83131(17) 0.64508(5) 0.0239(3) Uani 1 1 d . . . . .
H21 H 0.959389 0.884069 0.676362 0.029 Uiso 1 1 calc R U . . .
H6 H 0.6595(14) 0.675(2) 0.4701(6) 0.028(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
O1 C8 1.3651(14) . ?
O1 C9 1.4356(14) . ?
O2 C15 1.4285(14) . ?
O2 H2 0.8200 . ?
O3 N2 1.2322(13) . ?
O4 N2 1.2303(13) . ?
N1 C4 1.3934(14) . ?
N1 C7 1.4139(14) . ?
N1 C10 1.4653(13) . ?
N2 C1 1.4508(14) . ?
C1 C2 1.3882(15) . ?
C1 C6 1.3865(16) . ?
C2 C3 1.3789(15) . ?
C2 H2A 0.9300 . ?
C3 C4 1.4047(15) . ?
C3 H3 0.9300 . ?
C4 C5 1.4080(15) . ?
C5 C6 1.3814(16) . ?
C5 H5 0.9300 . ?
C6 H6 0.969(15) . ?
C7 C11 1.3972(15) . ?
C7 C8 1.4034(15) . ?
C8 C14 1.3907(16) . ?
C9 C10 1.5197(15) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C15 1.5425(15) . ?
C10 H10 0.9800 . ?
C11 C12 1.3875(15) . ?
C11 H11 0.9300 . ?
C12 C13 1.3906(16) . ?
C12 H12 0.9300 . ?
C13 C14 1.3833(17) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.5090(16) . ?
C15 H15 0.9800 . ?
C16 C21 1.3889(17) . ?
C16 C17 1.3960(16) . ?
C17 C18 1.3861(18) . ?
C17 H17 0.9300 . ?
C18 C19 1.385(2) . ?
C18 H18 0.9300 . ?
C19 C20 1.385(2) . ?
C19 H19 0.9300 . ?
C20 C21 1.3866(18) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?

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
C8 O1 C9 115.43(9) . . ?
C15 O2 H2 109.5 . . ?
C4 N1 C7 122.01(9) . . ?
C4 N1 C10 121.24(9) . . ?
C7 N1 C10 114.59(9) . . ?
O4 N2 O3 122.90(10) . . ?
O4 N2 C1 118.86(9) . . ?
O3 N2 C1 118.24(10) . . ?
C2 C1 C6 121.32(10) . . ?
C2 C1 N2 118.90(10) . . ?
C6 C1 N2 119.77(10) . . ?
C3 C2 C1 119.41(10) . . ?
C3 C2 H2A 120.3 . . ?
C1 C2 H2A 120.3 . . ?
C2 C3 C4 120.75(10) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
N1 C4 C3 121.12(10) . . ?
N1 C4 C5 120.35(10) . . ?
C3 C4 C5 118.52(10) . . ?
C6 C5 C4 120.78(10) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C1 119.22(10) . . ?
C5 C6 H6 120.0(9) . . ?
C1 C6 H6 120.8(9) . . ?
C11 C7 C8 118.52(10) . . ?
C11 C7 N1 121.47(10) . . ?
C8 C7 N1 119.85(10) . . ?
O1 C8 C14 116.82(10) . . ?
O1 C8 C7 122.86(10) . . ?
C14 C8 C7 120.29(10) . . ?
O1 C9 C10 112.25(9) . . ?
O1 C9 H9A 109.2 . . ?
C10 C9 H9A 109.2 . . ?
O1 C9 H9B 109.2 . . ?
C10 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
N1 C10 C9 107.56(9) . . ?
N1 C10 C15 111.29(9) . . ?
C9 C10 C15 113.14(9) . . ?
N1 C10 H10 108.2 . . ?
C9 C10 H10 108.2 . . ?
C15 C10 H10 108.2 . . ?
C12 C11 C7 120.96(10) . . ?
C12 C11 H11 119.5 . . ?
C7 C11 H11 119.5 . . ?
C11 C12 C13 119.82(11) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C14 C13 C12 120.01(11) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C8 120.37(11) . . ?
C13 C14 H14 119.8 . . ?
C8 C14 H14 119.8 . . ?
O2 C15 C16 113.05(9) . . ?
O2 C15 C10 104.64(9) . . ?
C16 C15 C10 110.42(9) . . ?
O2 C15 H15 109.5 . . ?
C16 C15 H15 109.5 . . ?
C10 C15 H15 109.5 . . ?
C21 C16 C17 119.04(11) . . ?
C21 C16 C15 119.99(11) . . ?
C17 C16 C15 120.84(11) . . ?
C18 C17 C16 120.37(12) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C19 C18 C17 120.12(12) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C20 C19 C18 119.84(12) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C19 C20 C21 120.15(13) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C20 C21 C16 120.48(12) . . ?
C20 C21 H21 119.8 . . ?
C16 C21 H21 119.8 . . ?

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 N2 C1 C2 -4.92(16) . . . . ?
O3 N2 C1 C2 175.60(10) . . . . ?
O4 N2 C1 C6 173.71(11) . . . . ?
O3 N2 C1 C6 -5.77(16) . . . . ?
C6 C1 C2 C3 -0.06(17) . . . . ?
N2 C1 C2 C3 178.55(10) . . . . ?
C1 C2 C3 C4 -0.15(17) . . . . ?
C7 N1 C4 C3 -21.55(15) . . . . ?
C10 N1 C4 C3 140.86(11) . . . . ?
C7 N1 C4 C5 158.37(10) . . . . ?
C10 N1 C4 C5 -39.22(15) . . . . ?
C2 C3 C4 N1 -179.75(10) . . . . ?
C2 C3 C4 C5 0.33(16) . . . . ?
N1 C4 C5 C6 179.77(10) . . . . ?
C3 C4 C5 C6 -0.31(16) . . . . ?
C4 C5 C6 C1 0.11(17) . . . . ?
C2 C1 C6 C5 0.08(17) . . . . ?
N2 C1 C6 C5 -178.52(10) . . . . ?
C4 N1 C7 C11 -41.97(15) . . . . ?
C10 N1 C7 C11 154.55(10) . . . . ?
C4 N1 C7 C8 142.81(10) . . . . ?
C10 N1 C7 C8 -20.68(14) . . . . ?
C9 O1 C8 C14 171.10(9) . . . . ?
C9 O1 C8 C7 -10.80(14) . . . . ?
C11 C7 C8 O1 -175.67(10) . . . . ?
N1 C7 C8 O1 -0.31(16) . . . . ?
C11 C7 C8 C14 2.36(16) . . . . ?
N1 C7 C8 C14 177.73(10) . . . . ?
C8 O1 C9 C10 41.13(12) . . . . ?
C4 N1 C10 C9 -115.17(11) . . . . ?
C7 N1 C10 C9 48.45(12) . . . . ?
C4 N1 C10 C15 120.37(11) . . . . ?
C7 N1 C10 C15 -76.00(11) . . . . ?
O1 C9 C10 N1 -59.61(11) . . . . ?
O1 C9 C10 C15 63.72(12) . . . . ?
C8 C7 C11 C12 -2.26(16) . . . . ?
N1 C7 C11 C12 -177.55(10) . . . . ?
C7 C11 C12 C13 0.76(17) . . . . ?
C11 C12 C13 C14 0.67(17) . . . . ?
C12 C13 C14 C8 -0.55(17) . . . . ?
O1 C8 C14 C13 177.16(10) . . . . ?
C7 C8 C14 C13 -0.99(16) . . . . ?
N1 C10 C15 O2 175.71(9) . . . . ?
C9 C10 C15 O2 54.46(12) . . . . ?
N1 C10 C15 C16 -62.35(12) . . . . ?
C9 C10 C15 C16 176.40(9) . . . . ?
O2 C15 C16 C21 -152.23(11) . . . . ?
C10 C15 C16 C21 90.93(13) . . . . ?
O2 C15 C16 C17 32.08(14) . . . . ?
C10 C15 C16 C17 -84.76(12) . . . . ?
C21 C16 C17 C18 -0.35(17) . . . . ?
C15 C16 C17 C18 175.39(11) . . . . ?
C16 C17 C18 C19 -0.27(18) . . . . ?
C17 C18 C19 C20 0.23(19) . . . . ?
C18 C19 C20 C21 0.44(19) . . . . ?
C19 C20 C21 C16 -1.07(18) . . . . ?
C17 C16 C21 C20 1.01(17) . . . . ?
C15 C16 C21 C20 -174.76(10) . . . . ?

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
C9 H9A O3 0.97 2.56 3.3437(15) 137.5 3_666 yes
C9 H9A O3 0.97 2.56 3.3437(15) 137.5 3_666 yes
C9 H9A O3 0.97 2.56 3.3437(15) 137.5 3_666 yes
C9 H9A O3 0.97 2.56 3.3437(15) 137.5 3_666 yes
C9 H9A O3 0.97 2.56 3.3437(15) 137.5 3_666 yes
C9 H9A O3 0.97 2.56 3.3437(15) 137.5 3_666 yes
C9 H9A O3 0.97 2.56 3.3437(15) 137.5 3_666 yes
C9 H9A O3 0.97 2.56 3.3437(15) 137.5 3_666 yes
C9 H9A O3 0.97 2.56 3.3437(15) 137.5 3_666 yes
C9 H9A O3 0.97 2.56 3.3437(15) 137.5 3_666 yes
C9 H9A O3 0.97 2.56 3.3437(15) 137.5 3_666 yes
C9 H9A O3 0.97 2.56 3.3437(15) 137.5 3_666 yes
C9 H9A O3 0.97 2.56 3.3437(15) 137.5 3_666 yes
C9 H9A O3 0.97 2.56 3.3437(15) 137.5 3_666 yes

_refine_diff_density_max         0.307
_refine_diff_density_min         -0.196
_refine_diff_density_rms         0.041



