# 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_5ac
_database_code_depnum_ccdc_archive 'CCDC 2389090'
loop_
_audit_author_name
_audit_author_address
'Dieter Schollmeyer'
;University of Mainz Department of Chemistry
Germany
;
_audit_update_record             
;
2024-10-07 deposited with the CCDC.	2024-12-03 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        
;
3-(N-Acetylaminomethyl)-5-bromo-benzo[c]isoxazol
;

_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H9 Br N2 O2'
_chemical_formula_sum            'C10 H9 Br N2 O2'
_chemical_formula_weight         269.10

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'
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      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                   8.6341(5)
_cell_length_b                   9.4095(6)
_cell_length_c                   13.5968(8)
_cell_angle_alpha                72.973(5)
_cell_angle_beta                 80.305(5)
_cell_angle_gamma                82.117(5)
_cell_volume                     1036.60(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    13360
_cell_measurement_theta_min      3.07
_cell_measurement_theta_max      28.35

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_F_000             536
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.690
_exptl_crystal_size_mid          0.490
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    3.946
_shelx_estimated_absorpt_T_min   0.172
_shelx_estimated_absorpt_T_max   0.491
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in F. R. Ahmed (Editor), 
"Crystallographic Computing", Munksgaard, Copenhagen (1970), 255 - 270
;
_exptl_absorpt_correction_T_min  0.0989
_exptl_absorpt_correction_T_max  0.4233
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 2 1 0.3485
0 -2 -1 0.3485
1 0 -1 0.2475
-1 0 1 0.2475
0 0 1 0.1065
0 0 -1 0.1065

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube, 12x0.4mm long-fine focus'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_detector_area_resol_mean 6.67
_diffrn_reflns_number            9184
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.069
_diffrn_reflns_theta_max         27.894
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             4937
_reflns_number_gt                4329
_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       'X-Area WinXpose 2.0.22.0 (STOE, 2016)'
_computing_cell_refinement       'X-Area Recipe 1.36.0.0 (STOE, 2020)'
_computing_data_reduction        'X-Area Integrate 1.77.0.0 (STOE, 2019)'
_computing_structure_solution    'SHELXT-2014 (Shelxdrick, 2015)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0504P)²+1.7947P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     Dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4937
_refine_ls_number_parameters     273
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0430
_refine_ls_wR_factor_ref         0.1141
_refine_ls_wR_factor_gt          0.1086
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_restrained_S_all      1.174
_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
Br1A Br 0.66366(4) 1.00258(4) 0.15154(3) 0.02763(11) Uani 1 1 d . . . . .
C1A C 0.7911(4) 0.4039(4) 0.2588(2) 0.0233(6) Uani 1 1 d . . . . .
C2A C 0.7282(4) 0.5429(4) 0.2094(2) 0.0227(6) Uani 1 1 d . . . . .
C3A C 0.7376(4) 0.6892(4) 0.2159(2) 0.0237(6) Uani 1 1 d . . . . .
H3A H 0.797558 0.707353 0.262780 0.028 Uiso 1 1 calc R U . . .
C4A C 0.6559(4) 0.8021(4) 0.1513(3) 0.0240(6) Uani 1 1 d . . . . .
C5A C 0.5631(4) 0.7779(4) 0.0810(3) 0.0276(7) Uani 1 1 d . . . . .
H5A H 0.506989 0.861075 0.038887 0.033 Uiso 1 1 calc R U . . .
C6A C 0.5530(4) 0.6391(4) 0.0727(3) 0.0287(7) Uani 1 1 d . . . . .
H6A H 0.491357 0.623929 0.025641 0.034 Uiso 1 1 calc R U . . .
C7A C 0.6389(4) 0.5170(4) 0.1376(3) 0.0238(6) Uani 1 1 d . . . . .
N8A N 0.6464(4) 0.3734(4) 0.1426(2) 0.0300(6) Uani 1 1 d . . . . .
O9A O 0.7430(3) 0.3022(3) 0.22051(19) 0.0272(5) Uani 1 1 d . . . . .
C10A C 0.8892(4) 0.3450(4) 0.3449(3) 0.0260(7) Uani 1 1 d . . . . .
H10A H 0.958357 0.256446 0.333828 0.031 Uiso 1 1 calc R U . . .
H10B H 0.957599 0.421917 0.343706 0.031 Uiso 1 1 calc R U . . .
N11A N 0.7934(3) 0.3035(3) 0.4464(2) 0.0252(6) Uani 1 1 d . . . . .
H11A H 0.771607 0.210288 0.474091 0.030 Uiso 1 1 calc R U . . .
C12A C 0.7382(4) 0.4053(4) 0.4978(3) 0.0274(7) Uani 1 1 d . . . . .
O13A O 0.7671(4) 0.5370(3) 0.4620(2) 0.0362(6) Uani 1 1 d . . . . .
C14A C 0.6372(5) 0.3510(4) 0.6004(3) 0.0352(8) Uani 1 1 d . . . . .
H14A H 0.533013 0.407319 0.598575 0.053 Uiso 1 1 calc R U . . .
H14B H 0.687304 0.365639 0.655805 0.053 Uiso 1 1 calc R U . . .
H14C H 0.625629 0.244612 0.613623 0.053 Uiso 1 1 calc R U . . .
Br1B Br 0.86197(4) 1.17492(4) 0.84329(3) 0.02745(11) Uani 1 1 d . . . . .
C1B C 0.6986(4) 0.7052(4) 0.7449(3) 0.0245(6) Uani 1 1 d . . . . .
C2B C 0.7628(4) 0.7843(4) 0.7954(2) 0.0227(6) Uani 1 1 d . . . . .
C3B C 0.7635(4) 0.9380(4) 0.7869(2) 0.0235(6) Uani 1 1 d . . . . .
H3B H 0.706937 1.013192 0.739175 0.028 Uiso 1 1 calc R U . . .
C4B C 0.8496(4) 0.9723(4) 0.8507(2) 0.0234(6) Uani 1 1 d . . . . .
C5B C 0.9337(4) 0.8608(4) 0.9244(2) 0.0261(7) Uani 1 1 d . . . . .
H5B H 0.990857 0.891327 0.967398 0.031 Uiso 1 1 calc R U . . .
C6B C 0.9341(4) 0.7133(4) 0.9346(3) 0.0273(7) Uani 1 1 d . . . . .
H6B H 0.990108 0.640288 0.983773 0.033 Uiso 1 1 calc R U . . .
C7B C 0.8470(4) 0.6714(4) 0.8685(3) 0.0248(6) Uani 1 1 d . . . . .
N8B N 0.8371(4) 0.5357(4) 0.8621(2) 0.0308(6) Uani 1 1 d . . . . .
O9B O 0.7413(3) 0.5588(3) 0.78240(19) 0.0279(5) Uani 1 1 d . . . . .
C10B C 0.6060(4) 0.7489(4) 0.6549(3) 0.0251(6) Uani 1 1 d . . . . .
H10C H 0.535248 0.670726 0.662770 0.030 Uiso 1 1 calc R U . . .
H10D H 0.539375 0.843197 0.655279 0.030 Uiso 1 1 calc R U . . .
N11B N 0.7081(4) 0.7686(3) 0.5561(2) 0.0261(6) Uani 1 1 d . . . . .
H11B H 0.731093 0.693535 0.528307 0.031 Uiso 1 1 calc R U . . .
C12B C 0.7675(4) 0.8985(4) 0.5068(3) 0.0285(7) Uani 1 1 d . . . . .
O13B O 0.7384(4) 1.0070(3) 0.5431(2) 0.0400(7) Uani 1 1 d . . . . .
C14B C 0.8750(5) 0.9047(5) 0.4063(3) 0.0339(8) Uani 1 1 d . . . . .
H14D H 0.826520 0.975809 0.348888 0.051 Uiso 1 1 calc R U . . .
H14E H 0.891841 0.805446 0.394661 0.051 Uiso 1 1 calc R U . . .
H14F H 0.976582 0.936859 0.410141 0.051 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
Br1A C4A 1.898(3) . ?
C1A O9A 1.354(4) . ?
C1A C2A 1.368(5) . ?
C1A C10A 1.490(5) . ?
C2A C3A 1.419(5) . ?
C2A C7A 1.431(5) . ?
C3A C4A 1.362(5) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.429(5) . ?
C5A C6A 1.358(5) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.430(5) . ?
C6A H6A 0.9500 . ?
C7A N8A 1.326(5) . ?
N8A O9A 1.412(4) . ?
C10A N11A 1.459(4) . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
N11A C12A 1.338(4) . ?
N11A H11A 0.8800 . ?
C12A O13A 1.235(4) . ?
C12A C14A 1.504(5) . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
Br1B C4B 1.897(3) . ?
C1B O9B 1.344(4) . ?
C1B C2B 1.369(5) . ?
C1B C10B 1.500(5) . ?
C2B C3B 1.417(5) . ?
C2B C7B 1.435(5) . ?
C3B C4B 1.363(5) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.432(5) . ?
C5B C6B 1.354(5) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.430(5) . ?
C6B H6B 0.9500 . ?
C7B N8B 1.320(5) . ?
N8B O9B 1.421(4) . ?
C10B N11B 1.454(4) . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
N11B C12B 1.335(4) . ?
N11B H11B 0.8800 . ?
C12B O13B 1.237(4) . ?
C12B C14B 1.507(5) . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 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
O9A C1A C2A 108.7(3) . . ?
O9A C1A C10A 116.8(3) . . ?
C2A C1A C10A 134.3(3) . . ?
C1A C2A C3A 134.2(3) . . ?
C1A C2A C7A 104.4(3) . . ?
C3A C2A C7A 121.4(3) . . ?
C4A C3A C2A 116.3(3) . . ?
C4A C3A H3A 121.8 . . ?
C2A C3A H3A 121.8 . . ?
C3A C4A C5A 123.0(3) . . ?
C3A C4A Br1A 119.8(3) . . ?
C5A C4A Br1A 117.1(3) . . ?
C6A C5A C4A 121.8(3) . . ?
C6A C5A H5A 119.1 . . ?
C4A C5A H5A 119.1 . . ?
C5A C6A C7A 117.3(3) . . ?
C5A C6A H6A 121.3 . . ?
C7A C6A H6A 121.3 . . ?
N8A C7A C6A 127.7(3) . . ?
N8A C7A C2A 112.1(3) . . ?
C6A C7A C2A 120.1(3) . . ?
C7A N8A O9A 104.2(3) . . ?
C1A O9A N8A 110.5(3) . . ?
N11A C10A C1A 112.3(3) . . ?
N11A C10A H10A 109.2 . . ?
C1A C10A H10A 109.2 . . ?
N11A C10A H10B 109.2 . . ?
C1A C10A H10B 109.2 . . ?
H10A C10A H10B 107.9 . . ?
C12A N11A C10A 120.8(3) . . ?
C12A N11A H11A 119.6 . . ?
C10A N11A H11A 119.6 . . ?
O13A C12A N11A 121.6(3) . . ?
O13A C12A C14A 122.1(3) . . ?
N11A C12A C14A 116.3(3) . . ?
C12A C14A H14A 109.5 . . ?
C12A C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
C12A C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
O9B C1B C2B 109.5(3) . . ?
O9B C1B C10B 116.6(3) . . ?
C2B C1B C10B 133.7(3) . . ?
C1B C2B C3B 134.8(3) . . ?
C1B C2B C7B 103.7(3) . . ?
C3B C2B C7B 121.4(3) . . ?
C4B C3B C2B 116.5(3) . . ?
C4B C3B H3B 121.8 . . ?
C2B C3B H3B 121.8 . . ?
C3B C4B C5B 122.8(3) . . ?
C3B C4B Br1B 119.8(3) . . ?
C5B C4B Br1B 117.5(3) . . ?
C6B C5B C4B 121.9(3) . . ?
C6B C5B H5B 119.0 . . ?
C4B C5B H5B 119.0 . . ?
C5B C6B C7B 117.5(3) . . ?
C5B C6B H6B 121.2 . . ?
C7B C6B H6B 121.2 . . ?
N8B C7B C6B 127.6(3) . . ?
N8B C7B C2B 112.5(3) . . ?
C6B C7B C2B 119.8(3) . . ?
C7B N8B O9B 104.1(3) . . ?
C1B O9B N8B 110.2(3) . . ?
N11B C10B C1B 111.9(3) . . ?
N11B C10B H10C 109.2 . . ?
C1B C10B H10C 109.2 . . ?
N11B C10B H10D 109.2 . . ?
C1B C10B H10D 109.2 . . ?
H10C C10B H10D 107.9 . . ?
C12B N11B C10B 121.3(3) . . ?
C12B N11B H11B 119.4 . . ?
C10B N11B H11B 119.4 . . ?
O13B C12B N11B 121.6(3) . . ?
O13B C12B C14B 121.9(3) . . ?
N11B C12B C14B 116.5(3) . . ?
C12B C14B H14D 109.5 . . ?
C12B C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
C12B C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 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
O9A C1A C2A C3A -179.4(3) . . . . ?
C10A C1A C2A C3A 4.1(6) . . . . ?
O9A C1A C2A C7A -0.3(3) . . . . ?
C10A C1A C2A C7A -176.8(3) . . . . ?
C1A C2A C3A C4A 179.7(3) . . . . ?
C7A C2A C3A C4A 0.7(4) . . . . ?
C2A C3A C4A C5A 0.8(5) . . . . ?
C2A C3A C4A Br1A -178.7(2) . . . . ?
C3A C4A C5A C6A -1.3(5) . . . . ?
Br1A C4A C5A C6A 178.2(3) . . . . ?
C4A C5A C6A C7A 0.2(5) . . . . ?
C5A C6A C7A N8A -180.0(3) . . . . ?
C5A C6A C7A C2A 1.3(5) . . . . ?
C1A C2A C7A N8A 0.0(4) . . . . ?
C3A C2A C7A N8A 179.3(3) . . . . ?
C1A C2A C7A C6A 178.9(3) . . . . ?
C3A C2A C7A C6A -1.8(5) . . . . ?
C6A C7A N8A O9A -178.5(3) . . . . ?
C2A C7A N8A O9A 0.3(3) . . . . ?
C2A C1A O9A N8A 0.5(3) . . . . ?
C10A C1A O9A N8A 177.7(3) . . . . ?
C7A N8A O9A C1A -0.5(3) . . . . ?
O9A C1A C10A N11A -85.9(4) . . . . ?
C2A C1A C10A N11A 90.3(4) . . . . ?
C1A C10A N11A C12A -85.1(4) . . . . ?
C10A N11A C12A O13A -0.6(5) . . . . ?
C10A N11A C12A C14A 178.4(3) . . . . ?
O9B C1B C2B C3B 177.4(3) . . . . ?
C10B C1B C2B C3B 3.0(7) . . . . ?
O9B C1B C2B C7B -0.8(3) . . . . ?
C10B C1B C2B C7B -175.2(3) . . . . ?
C1B C2B C3B C4B -177.2(3) . . . . ?
C7B C2B C3B C4B 0.7(4) . . . . ?
C2B C3B C4B C5B -1.0(5) . . . . ?
C2B C3B C4B Br1B 178.6(2) . . . . ?
C3B C4B C5B C6B 0.6(5) . . . . ?
Br1B C4B C5B C6B -179.0(3) . . . . ?
C4B C5B C6B C7B 0.1(5) . . . . ?
C5B C6B C7B N8B 176.7(3) . . . . ?
C5B C6B C7B C2B -0.4(5) . . . . ?
C1B C2B C7B N8B 0.9(4) . . . . ?
C3B C2B C7B N8B -177.6(3) . . . . ?
C1B C2B C7B C6B 178.4(3) . . . . ?
C3B C2B C7B C6B -0.1(5) . . . . ?
C6B C7B N8B O9B -177.9(3) . . . . ?
C2B C7B N8B O9B -0.6(4) . . . . ?
C2B C1B O9B N8B 0.4(4) . . . . ?
C10B C1B O9B N8B 175.9(3) . . . . ?
C7B N8B O9B C1B 0.1(3) . . . . ?
O9B C1B C10B N11B -86.0(3) . . . . ?
C2B C1B C10B N11B 88.2(5) . . . . ?
C1B C10B N11B C12B -85.8(4) . . . . ?
C10B N11B C12B O13B 0.1(6) . . . . ?
C10B N11B C12B C14B 178.5(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
C5A H5A Br1A 0.95 3.06 3.905(4) 149.5 2_675 yes
N11A H11A O13B 0.88 1.91 2.783(4) 174.5 1_545 yes
C3B H3B O13B 0.95 2.65 3.225(4) 119.3 . yes
C5B H5B Br1B 0.95 2.93 3.781(3) 150.1 2_777 yes
N11B H11B O13A 0.88 1.91 2.785(4) 175.4 . yes
C14B H14D Br1A 0.98 3.17 3.997(4) 143.7 . yes

_refine_diff_density_max         1.174
_refine_diff_density_min         -0.989
_refine_diff_density_rms         0.119

