# Supplementary Information (SI) for Chemical Science.
# 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. 
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data_N265
_database_code_depnum_ccdc_archive 'CCDC 2294982'
loop_
_audit_author_name
_audit_author_address
'Emmanuella Bema Twumasi'
;National University of Singapore
Singapore
;
_audit_update_record             
;
2023-09-14 deposited with the CCDC.	2024-12-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H22 Br2 F2 N4 O2'
_chemical_formula_weight         716.37

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   13.8725(9)
_cell_length_b                   29.1188(18)
_cell_length_c                   9.3620(6)
_cell_angle_alpha                90
_cell_angle_beta                 127.298(2)
_cell_angle_gamma                90
_cell_volume                     3008.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9870
_cell_measurement_theta_min      3.03
_cell_measurement_theta_max      29.48

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      'Not Measured'
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_F_000             1432
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.299
_exptl_crystal_size_mid          0.294
_exptl_crystal_size_min          0.124
_exptl_absorpt_coefficient_mu    2.746
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6142
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_process_details   
; 
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.0893 before and 0.0551 after correction. 
The Ratio of minimum to maximum transmission is 0.8234. 
The λ/2 correction factor is not present. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Microfocus Sealed Tube'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            52265
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.293
_diffrn_reflns_theta_max         29.579
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             4220
_reflns_number_gt                3810
_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_bruker_data_scaling   'SADABS V2016/2 (Bruker AXS Inc.)'
_computing_cell_refinement       'APEX4 v2021.10-1 (Bruker AXS)'
_computing_data_collection       'APEX4 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.32B (Bruker AXS Inc., 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL--2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXT--(Sheldrick 2015)'

_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)+(0.0280P)²+4.8264P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'Dual Space'
_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         4220
_refine_ls_number_parameters     262
_refine_ls_number_restraints     250
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0266
_refine_ls_wR_factor_ref         0.0665
_refine_ls_wR_factor_gt          0.0640
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.030
_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
Br1 Br 0.39107(2) 0.22744(2) 1.01291(2) 0.02618(6) Uani 1 1 d . . . . .
O1 O 0.36555(10) 0.48549(4) 0.67155(14) 0.0188(2) Uani 1 1 d . . . . .
N1 N 0.44705(11) 0.42997(4) 0.52851(16) 0.0146(2) Uani 1 1 d . . . . .
H1 H 0.5144(19) 0.4359(7) 0.631(3) 0.022(5) Uiso 1 1 d . . . . .
N2 N 0.38094(11) 0.47092(4) 0.44870(17) 0.0153(2) Uani 1 1 d . . . . .
H2A H 0.3703(19) 0.4800(7) 0.355(3) 0.024(5) Uiso 1 1 d . . . . .
C1 C 0.35899(12) 0.32898(5) 0.67219(18) 0.0134(2) Uani 1 1 d . . . . .
C2 C 0.40569(12) 0.29867(5) 0.81973(19) 0.0153(3) Uani 1 1 d . . . . .
H2 H 0.488347 0.300488 0.921721 0.018 Uiso 1 1 calc R U . . .
C3 C 0.33052(13) 0.26677(5) 0.81375(19) 0.0166(3) Uani 1 1 d . . . . .
C4 C 0.20806(13) 0.26196(5) 0.6662(2) 0.0182(3) Uani 1 1 d . . . . .
H4 H 0.158585 0.239329 0.665816 0.022 Uiso 1 1 calc R U . . .
C5 C 0.16183(13) 0.29077(5) 0.5227(2) 0.0179(3) Uani 1 1 d . . . . .
H5 H 0.079337 0.287742 0.421171 0.021 Uiso 1 1 calc R U . . .
C6 C 0.23419(12) 0.32494(5) 0.52225(18) 0.0148(3) Uani 1 1 d . . . . .
C7 C 0.18577(13) 0.35589(5) 0.37661(19) 0.0175(3) Uani 1 1 d . . . . .
H7 H 0.103797 0.352763 0.273573 0.021 Uiso 1 1 calc R U . . .
C8 C 0.25521(13) 0.39000(5) 0.38252(19) 0.0167(3) Uani 1 1 d . . . . .
H8 H 0.220475 0.410974 0.285256 0.020 Uiso 1 1 calc R U . . .
C9 C 0.37952(12) 0.39460(5) 0.53317(18) 0.0137(2) Uani 1 1 d . . . . .
C10 C 0.43329(11) 0.36377(5) 0.67456(17) 0.0124(2) Uani 1 1 d . . . . .
C11 C 0.34333(13) 0.49598(5) 0.52659(19) 0.0155(3) Uani 1 1 d D . . . .
C12 C 0.27245(15) 0.53837(5) 0.4273(2) 0.0206(3) Uani 0.873(3) 1 d D U P A 1
C13 C 0.1729(5) 0.53880(14) 0.2490(5) 0.0285(7) Uani 0.873(3) 1 d D U P A 1
C14 C 0.1063(4) 0.57835(11) 0.1629(5) 0.0397(8) Uani 0.873(3) 1 d D U P A 1
H14 H 0.037752 0.577652 0.039973 0.048 Uiso 0.873(3) 1 calc R U P A 1
C15 C 0.1418(3) 0.61862(11) 0.2595(4) 0.0403(7) Uani 0.873(3) 1 d D U P A 1
H15 H 0.097796 0.646075 0.202317 0.048 Uiso 0.873(3) 1 calc R U P A 1
C16 C 0.2412(3) 0.61954(10) 0.4394(4) 0.0358(6) Uani 0.873(3) 1 d D U P A 1
H16 H 0.264951 0.647525 0.504739 0.043 Uiso 0.873(3) 1 calc R U P A 1
C17 C 0.3061(3) 0.57942(9) 0.5242(4) 0.0270(5) Uani 0.873(3) 1 d D U P A 1
H17 H 0.373222 0.579920 0.648016 0.032 Uiso 0.873(3) 1 calc R U P A 1
F1 F 0.13999(11) 0.49885(5) 0.15570(17) 0.0365(4) Uani 0.873(3) 1 d D U P A 1
C12A C 0.27245(15) 0.53837(5) 0.4273(2) 0.0206(3) Uani 0.127(3) 1 d D U P A 2
C13A C 0.287(3) 0.5839(6) 0.486(2) 0.030(3) Uani 0.127(3) 1 d D U P A 2
C14A C 0.214(2) 0.6197(6) 0.379(3) 0.031(3) Uani 0.127(3) 1 d D U P A 2
H14A H 0.230416 0.650204 0.424469 0.038 Uiso 0.127(3) 1 calc R U P A 2
C15A C 0.116(2) 0.6107(8) 0.207(3) 0.033(3) Uani 0.127(3) 1 d D U P A 2
H15A H 0.059135 0.634244 0.135477 0.039 Uiso 0.127(3) 1 calc R U P A 2
C16A C 0.100(3) 0.5679(8) 0.137(3) 0.028(2) Uani 0.127(3) 1 d D U P A 2
H16A H 0.033947 0.562314 0.014856 0.034 Uiso 0.127(3) 1 calc R U P A 2
C17A C 0.179(3) 0.5325(9) 0.239(3) 0.022(2) Uani 0.127(3) 1 d D U P A 2
H17A H 0.170386 0.503879 0.184312 0.027 Uiso 0.127(3) 1 calc R U P A 2
F1A F 0.3867(9) 0.5855(3) 0.6622(13) 0.041(2) Uani 0.127(3) 1 d D U P A 2


_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
Br1 C3 1.8962(14) . ?
O1 C11 1.2342(18) . ?
N1 C9 1.4106(18) . ?
N1 N2 1.4110(16) . ?
N1 H1 0.86(2) . ?
N2 C11 1.3406(19) . ?
N2 H2A 0.84(2) . ?
C1 C2 1.4220(19) . ?
C1 C6 1.4270(18) . ?
C1 C10 1.4359(19) . ?
C2 C3 1.372(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.404(2) . ?
C4 C5 1.369(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.415(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.419(2) . ?
C7 C8 1.361(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.4260(19) . ?
C8 H8 0.9500 . ?
C9 C10 1.3848(18) . ?
C10 C10 1.501(3) 2_656 ?
C11 C12A 1.499(2) . ?
C11 C12 1.499(2) . ?
C12 C13 1.378(4) . ?
C12 C17 1.399(3) . ?
C13 F1 1.357(4) . ?
C13 C14 1.388(3) . ?
C14 C15 1.377(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.387(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.393(3) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C12A C13A 1.402(16) . ?
C12A C17A 1.429(17) . ?
C13A F1A 1.367(15) . ?
C13A C14A 1.377(16) . ?
C14A C15A 1.362(16) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.363(16) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.378(17) . ?
C16A H16A 0.9500 . ?
C17A H17A 0.9500 . ?

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
C9 N1 N2 113.75(11) . . ?
C9 N1 H1 114.0(14) . . ?
N2 N1 H1 109.8(14) . . ?
C11 N2 N1 120.95(12) . . ?
C11 N2 H2A 121.2(14) . . ?
N1 N2 H2A 117.8(14) . . ?
C2 C1 C6 118.12(12) . . ?
C2 C1 C10 121.52(12) . . ?
C6 C1 C10 120.33(12) . . ?
C3 C2 C1 119.53(13) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C2 C3 C4 122.98(13) . . ?
C2 C3 Br1 119.73(11) . . ?
C4 C3 Br1 117.28(11) . . ?
C5 C4 C3 118.20(13) . . ?
C5 C4 H4 120.9 . . ?
C3 C4 H4 120.9 . . ?
C4 C5 C6 121.48(13) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C7 121.73(13) . . ?
C5 C6 C1 119.67(13) . . ?
C7 C6 C1 118.60(13) . . ?
C8 C7 C6 120.88(13) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C7 C8 C9 120.70(13) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C10 C9 N1 121.31(12) . . ?
C10 C9 C8 120.85(13) . . ?
N1 C9 C8 117.76(12) . . ?
C9 C10 C1 118.48(12) . . ?
C9 C10 C10 122.85(11) . 2_656 ?
C1 C10 C10 118.61(11) . 2_656 ?
O1 C11 N2 122.89(13) . . ?
O1 C11 C12A 121.26(13) . . ?
N2 C11 C12A 115.85(13) . . ?
O1 C11 C12 121.26(13) . . ?
N2 C11 C12 115.85(13) . . ?
C13 C12 C17 118.3(2) . . ?
C13 C12 C11 123.92(19) . . ?
C17 C12 C11 117.74(16) . . ?
F1 C13 C12 118.1(2) . . ?
F1 C13 C14 119.4(3) . . ?
C12 C13 C14 122.5(3) . . ?
C15 C14 C13 118.5(3) . . ?
C15 C14 H14 120.7 . . ?
C13 C14 H14 120.7 . . ?
C14 C15 C16 120.7(2) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C15 C16 C17 120.0(3) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C12 120.0(2) . . ?
C16 C17 H17 120.0 . . ?
C12 C17 H17 120.0 . . ?
C13A C12A C17A 113.8(11) . . ?
C13A C12A C11 130.5(7) . . ?
C17A C12A C11 115.5(9) . . ?
F1A C13A C14A 127.8(15) . . ?
F1A C13A C12A 107.9(11) . . ?
C14A C13A C12A 124.3(13) . . ?
C15A C14A C13A 118.8(17) . . ?
C15A C14A H14A 120.6 . . ?
C13A C14A H14A 120.6 . . ?
C14A C15A C16A 120.1(16) . . ?
C14A C15A H15A 119.9 . . ?
C16A C15A H15A 119.9 . . ?
C15A C16A C17A 121.2(18) . . ?
C15A C16A H16A 119.4 . . ?
C17A C16A H16A 119.4 . . ?
C16A C17A C12A 120.9(17) . . ?
C16A C17A H17A 119.5 . . ?
C12A C17A H17A 119.5 . . ?

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
C9 N1 N2 C11 66.65(17) . . . . ?
C6 C1 C2 C3 0.1(2) . . . . ?
C10 C1 C2 C3 178.17(13) . . . . ?
C1 C2 C3 C4 0.8(2) . . . . ?
C1 C2 C3 Br1 -178.20(10) . . . . ?
C2 C3 C4 C5 -0.6(2) . . . . ?
Br1 C3 C4 C5 178.49(12) . . . . ?
C3 C4 C5 C6 -0.7(2) . . . . ?
C4 C5 C6 C7 -177.84(14) . . . . ?
C4 C5 C6 C1 1.6(2) . . . . ?
C2 C1 C6 C5 -1.3(2) . . . . ?
C10 C1 C6 C5 -179.36(13) . . . . ?
C2 C1 C6 C7 178.17(13) . . . . ?
C10 C1 C6 C7 0.1(2) . . . . ?
C5 C6 C7 C8 176.66(14) . . . . ?
C1 C6 C7 C8 -2.8(2) . . . . ?
C6 C7 C8 C9 1.9(2) . . . . ?
N2 N1 C9 C10 -145.63(13) . . . . ?
N2 N1 C9 C8 37.75(17) . . . . ?
C7 C8 C9 C10 1.7(2) . . . . ?
C7 C8 C9 N1 178.39(13) . . . . ?
N1 C9 C10 C1 179.14(12) . . . . ?
C8 C9 C10 C1 -4.3(2) . . . . ?
N1 C9 C10 C10 -3.9(2) . . . 2_656 ?
C8 C9 C10 C10 172.66(13) . . . 2_656 ?
C2 C1 C10 C9 -174.60(13) . . . . ?
C6 C1 C10 C9 3.41(19) . . . . ?
C2 C1 C10 C10 8.3(2) . . . 2_656 ?
C6 C1 C10 C10 -173.71(13) . . . 2_656 ?
N1 N2 C11 O1 1.3(2) . . . . ?
N1 N2 C11 C12A -179.15(12) . . . . ?
N1 N2 C11 C12 -179.15(12) . . . . ?
O1 C11 C12 C13 -128.7(4) . . . . ?
N2 C11 C12 C13 51.8(4) . . . . ?
O1 C11 C12 C17 48.0(3) . . . . ?
N2 C11 C12 C17 -131.6(3) . . . . ?
C17 C12 C13 F1 -179.5(4) . . . . ?
C11 C12 C13 F1 -2.9(8) . . . . ?
C17 C12 C13 C14 0.7(8) . . . . ?
C11 C12 C13 C14 177.4(4) . . . . ?
F1 C13 C14 C15 -179.4(5) . . . . ?
C12 C13 C14 C15 0.3(9) . . . . ?
C13 C14 C15 C16 -0.7(7) . . . . ?
C14 C15 C16 C17 -0.1(6) . . . . ?
C15 C16 C17 C12 1.2(6) . . . . ?
C13 C12 C17 C16 -1.5(6) . . . . ?
C11 C12 C17 C16 -178.3(3) . . . . ?
O1 C11 C12A C13A 50(2) . . . . ?
N2 C11 C12A C13A -129(2) . . . . ?
O1 C11 C12A C17A -134(2) . . . . ?
N2 C11 C12A C17A 47(2) . . . . ?
C17A C12A C13A F1A -174(3) . . . . ?
C11 C12A C13A F1A 2(4) . . . . ?
C17A C12A C13A C14A 5(5) . . . . ?
C11 C12A C13A C14A -179(2) . . . . ?
F1A C13A C14A C15A -178(3) . . . . ?
C12A C13A C14A C15A 3(5) . . . . ?
C13A C14A C15A C16A -7(5) . . . . ?
C14A C15A C16A C17A 3(5) . . . . ?
C15A C16A C17A C12A 6(6) . . . . ?
C13A C12A C17A C16A -10(5) . . . . ?
C11 C12A C17A C16A 174(3) . . . . ?

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 H1 O1 0.86(2) 2.13(2) 2.9000(16) 148.8(18) 2_656 yes
N2 H2A O1 0.84(2) 1.96(2) 2.7781(16) 166(2) 6_565 yes

_refine_diff_density_max         0.984
_refine_diff_density_min         -0.902
_refine_diff_density_rms         0.063



