# Electronic Supplementary Material (ESI) for Materials Advances.
# 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_PyOH
_audit_block_doi                 10.5517/ccdc.csd.cc2fj4dj
_database_code_depnum_ccdc_archive 'CCDC 2249837'
loop_
_audit_author_name
_audit_author_address
'Manas Panda'
;Jadavpur University, Department of Chemistry
India
;
_audit_update_record             
;
2023-03-19 deposited with the CCDC.	2023-12-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H20 Br N O'
_chemical_formula_sum            'C25 H20 Br N O'
_chemical_formula_weight         430.33

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'
Br Br -0.2901 2.4595 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

_cell_length_a                   7.9403(5)
_cell_length_b                   9.8325(6)
_cell_length_c                   25.0359(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1954.6(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    9954
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      21.30

_exptl_crystal_description       block
_exptl_crystal_colour            'orange red'
_exptl_crystal_density_meas      1.462
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_F_000             880
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.400
_exptl_absorpt_coefficient_mu    2.118
_shelx_estimated_absorpt_T_min   0.417
_shelx_estimated_absorpt_T_max   0.485
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_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                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            62650
_diffrn_reflns_av_unetI/netI     0.0543
_diffrn_reflns_av_R_equivalents  0.1591
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.225
_diffrn_reflns_theta_max         27.247
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4375
_reflns_number_gt                2934
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.740
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    1.000

_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)+(0.0447P)²+0.8142P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_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_abs_structure_details 
;
 Flack x determined using 1003 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.001(7)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4375
_refine_ls_number_parameters     254
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0952
_refine_ls_R_factor_gt           0.0445
_refine_ls_wR_factor_ref         0.1207
_refine_ls_wR_factor_gt          0.0949
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_restrained_S_all      1.115
_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
Br Br 0.12130(9) 0.46141(7) 0.68780(3) 0.0632(2) Uani 1 1 d . . . . .
N1 N 0.2564(6) -0.1196(5) 0.70100(19) 0.0491(12) Uani 1 1 d . . . . .
O2 O 0.4792(7) -0.0638(6) 0.7866(3) 0.0918(18) Uani 1 1 d . . . . .
H2 H 0.582058 -0.058183 0.788442 0.138 Uiso 1 1 calc R U . . .
C1 C 0.0953(10) 0.9216(7) 0.4246(3) 0.074(2) Uani 1 1 d . . . . .
H1 H 0.060726 1.011375 0.420473 0.089 Uiso 1 1 calc R U . . .
C2 C 0.0733(8) 0.8572(7) 0.4731(3) 0.0636(18) Uani 1 1 d . . . . .
H2A H 0.028097 0.905348 0.501645 0.076 Uiso 1 1 calc R U . . .
C3 C 0.1178(9) 0.7206(6) 0.4799(2) 0.0516(14) Uani 1 1 d . . . . .
C4 C 0.0964(8) 0.6502(6) 0.5294(2) 0.0531(15) Uani 1 1 d . . . . .
H4 H 0.047752 0.695628 0.558080 0.064 Uiso 1 1 calc R U . . .
C5 C 0.1447(7) 0.5200(6) 0.5356(2) 0.0492(14) Uani 1 1 d . . . . .
H5 H 0.132078 0.478931 0.568824 0.059 Uiso 1 1 calc R U . . .
C6 C 0.2155(7) 0.4423(6) 0.4923(2) 0.0435(13) Uani 1 1 d . . . . .
C7 C 0.2643(8) 0.3045(6) 0.4969(2) 0.0471(14) Uani 1 1 d . . . . .
C8 C 0.2564(8) 0.2339(6) 0.5482(3) 0.0518(15) Uani 1 1 d . . . . .
H8 H 0.226306 0.285440 0.577833 0.062 Uiso 1 1 calc R U . . .
C9 C 0.2884(8) 0.1020(7) 0.5565(3) 0.0554(16) Uani 1 1 d . . . . .
H9 H 0.321277 0.051197 0.526958 0.066 Uiso 1 1 calc R U . . .
C10 C 0.2769(7) 0.0297(7) 0.6074(2) 0.0492(14) Uani 1 1 d . . . . .
C11 C 0.2968(9) -0.1116(7) 0.6079(3) 0.0539(16) Uani 1 1 d . . . . .
H11 H 0.318225 -0.157420 0.576112 0.065 Uiso 1 1 calc R U . . .
C12 C 0.2851(8) -0.1829(6) 0.6544(3) 0.0531(16) Uani 1 1 d . . . . .
H12 H 0.297154 -0.276923 0.653816 0.064 Uiso 1 1 calc R U . . .
C13 C 0.2595(8) -0.1994(7) 0.7516(3) 0.0581(17) Uani 1 1 d . . . . .
H13A H 0.225023 -0.292325 0.744548 0.070 Uiso 1 1 calc R U . . .
H13B H 0.181155 -0.160144 0.776976 0.070 Uiso 1 1 calc R U . . .
C14 C 0.4336(9) -0.1982(7) 0.7745(3) 0.0643(18) Uani 1 1 d . . . . .
H14A H 0.436904 -0.253221 0.806649 0.077 Uiso 1 1 calc R U . . .
H14B H 0.512335 -0.236363 0.748964 0.077 Uiso 1 1 calc R U . . .
C15 C 0.2444(8) 0.0926(6) 0.6564(3) 0.0550(16) Uani 1 1 d . . . . .
H15 H 0.229285 0.186330 0.657990 0.066 Uiso 1 1 calc R U . . .
C16 C 0.2349(8) 0.0170(6) 0.7020(2) 0.0530(15) Uani 1 1 d . . . . .
H16 H 0.213184 0.060042 0.734371 0.064 Uiso 1 1 calc R U . . .
C17 C 0.3225(8) 0.2366(7) 0.4512(3) 0.0572(17) Uani 1 1 d . . . . .
H17 H 0.351921 0.145297 0.453983 0.069 Uiso 1 1 calc R U . . .
C18 C 0.3376(8) 0.2995(7) 0.4029(3) 0.0586(18) Uani 1 1 d . . . . .
H18 H 0.375711 0.250025 0.373587 0.070 Uiso 1 1 calc R U . . .
C19 C 0.2972(8) 0.4358(7) 0.3966(2) 0.0507(16) Uani 1 1 d . . . . .
C20 C 0.3172(8) 0.5075(7) 0.3469(3) 0.0625(19) Uani 1 1 d . . . . .
H20 H 0.355029 0.460252 0.317080 0.075 Uiso 1 1 calc R U . . .
C21 C 0.2828(9) 0.6405(8) 0.3424(3) 0.0660(19) Uani 1 1 d . . . . .
H21 H 0.303411 0.683936 0.310104 0.079 Uiso 1 1 calc R U . . .
C22 C 0.2145(8) 0.7182(7) 0.3864(3) 0.0570(17) Uani 1 1 d . . . . .
C23 C 0.1902(7) 0.6489(6) 0.4363(2) 0.0488(14) Uani 1 1 d . . . . .
C24 C 0.2346(7) 0.5090(6) 0.4421(2) 0.0451(13) Uani 1 1 d . . . . .
C25 C 0.1683(10) 0.8537(8) 0.3824(3) 0.071(2) Uani 1 1 d . . . . .
H25 H 0.186955 0.899846 0.350488 0.086 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
N1 C12 1.342(8) . ?
N1 C16 1.355(7) . ?
N1 C13 1.489(8) . ?
O2 C14 1.403(9) . ?
O2 H2 0.8200 . ?
C1 C2 1.379(10) . ?
C1 C25 1.379(10) . ?
C1 H1 0.9300 . ?
C2 C3 1.400(9) . ?
C2 H2A 0.9300 . ?
C3 C23 1.421(8) . ?
C3 C4 1.429(8) . ?
C4 C5 1.346(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.441(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.414(8) . ?
C6 C24 1.424(8) . ?
C7 C17 1.402(8) . ?
C7 C8 1.462(9) . ?
C8 C9 1.338(9) . ?
C8 H8 0.9300 . ?
C9 C10 1.462(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.399(8) . ?
C10 C15 1.399(9) . ?
C11 C12 1.362(9) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.497(10) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.364(9) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.365(9) . ?
C17 H17 0.9300 . ?
C18 C19 1.388(9) . ?
C18 H18 0.9300 . ?
C19 C20 1.437(9) . ?
C19 C24 1.438(8) . ?
C20 C21 1.340(10) . ?
C20 H20 0.9300 . ?
C21 C22 1.446(10) . ?
C21 H21 0.9300 . ?
C22 C25 1.386(10) . ?
C22 C23 1.436(8) . ?
C23 C24 1.428(9) . ?
C25 H25 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
C12 N1 C16 119.8(5) . . ?
C12 N1 C13 119.5(5) . . ?
C16 N1 C13 120.6(5) . . ?
C14 O2 H2 109.5 . . ?
C2 C1 C25 120.4(7) . . ?
C2 C1 H1 119.8 . . ?
C25 C1 H1 119.8 . . ?
C1 C2 C3 121.1(7) . . ?
C1 C2 H2A 119.4 . . ?
C3 C2 H2A 119.4 . . ?
C2 C3 C23 118.9(6) . . ?
C2 C3 C4 122.8(6) . . ?
C23 C3 C4 118.3(5) . . ?
C5 C4 C3 121.8(6) . . ?
C5 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
C4 C5 C6 121.9(5) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C7 C6 C24 118.9(5) . . ?
C7 C6 C5 123.6(5) . . ?
C24 C6 C5 117.4(5) . . ?
C17 C7 C6 118.7(6) . . ?
C17 C7 C8 120.3(5) . . ?
C6 C7 C8 121.0(5) . . ?
C9 C8 C7 126.1(6) . . ?
C9 C8 H8 117.0 . . ?
C7 C8 H8 117.0 . . ?
C8 C9 C10 126.5(6) . . ?
C8 C9 H9 116.7 . . ?
C10 C9 H9 116.7 . . ?
C11 C10 C15 116.9(6) . . ?
C11 C10 C9 118.9(6) . . ?
C15 C10 C9 124.2(6) . . ?
C12 C11 C10 120.7(6) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
N1 C12 C11 121.1(6) . . ?
N1 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
N1 C13 C14 109.7(6) . . ?
N1 C13 H13A 109.7 . . ?
C14 C13 H13A 109.7 . . ?
N1 C13 H13B 109.7 . . ?
C14 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
O2 C14 C13 109.2(6) . . ?
O2 C14 H14A 109.8 . . ?
C13 C14 H14A 109.8 . . ?
O2 C14 H14B 109.8 . . ?
C13 C14 H14B 109.8 . . ?
H14A C14 H14B 108.3 . . ?
C16 C15 C10 120.2(6) . . ?
C16 C15 H15 119.9 . . ?
C10 C15 H15 119.9 . . ?
N1 C16 C15 121.2(6) . . ?
N1 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C18 C17 C7 122.4(6) . . ?
C18 C17 H17 118.8 . . ?
C7 C17 H17 118.8 . . ?
C17 C18 C19 121.2(6) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
C18 C19 C20 123.1(6) . . ?
C18 C19 C24 118.2(5) . . ?
C20 C19 C24 118.6(6) . . ?
C21 C20 C19 121.9(7) . . ?
C21 C20 H20 119.0 . . ?
C19 C20 H20 119.0 . . ?
C20 C21 C22 121.9(7) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 H21 119.1 . . ?
C25 C22 C23 118.9(7) . . ?
C25 C22 C21 123.5(7) . . ?
C23 C22 C21 117.5(6) . . ?
C3 C23 C24 119.9(5) . . ?
C3 C23 C22 119.2(6) . . ?
C24 C23 C22 120.9(6) . . ?
C6 C24 C23 120.5(5) . . ?
C6 C24 C19 120.4(5) . . ?
C23 C24 C19 119.1(5) . . ?
C1 C25 C22 121.4(7) . . ?
C1 C25 H25 119.3 . . ?
C22 C25 H25 119.3 . . ?

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
C25 C1 C2 C3 -2.6(12) . . . . ?
C1 C2 C3 C23 1.4(11) . . . . ?
C1 C2 C3 C4 -179.8(7) . . . . ?
C2 C3 C4 C5 -177.9(6) . . . . ?
C23 C3 C4 C5 0.9(10) . . . . ?
C3 C4 C5 C6 -2.2(10) . . . . ?
C4 C5 C6 C7 -178.5(6) . . . . ?
C4 C5 C6 C24 0.6(9) . . . . ?
C24 C6 C7 C17 -2.9(9) . . . . ?
C5 C6 C7 C17 176.3(5) . . . . ?
C24 C6 C7 C8 176.4(5) . . . . ?
C5 C6 C7 C8 -4.5(9) . . . . ?
C17 C7 C8 C9 -5.5(10) . . . . ?
C6 C7 C8 C9 175.3(6) . . . . ?
C7 C8 C9 C10 -178.4(6) . . . . ?
C8 C9 C10 C11 173.0(7) . . . . ?
C8 C9 C10 C15 -6.0(11) . . . . ?
C15 C10 C11 C12 -0.2(10) . . . . ?
C9 C10 C11 C12 -179.2(6) . . . . ?
C16 N1 C12 C11 1.5(10) . . . . ?
C13 N1 C12 C11 -174.6(6) . . . . ?
C10 C11 C12 N1 -0.9(11) . . . . ?
C12 N1 C13 C14 91.0(7) . . . . ?
C16 N1 C13 C14 -85.0(7) . . . . ?
N1 C13 C14 O2 61.8(8) . . . . ?
C11 C10 C15 C16 0.6(10) . . . . ?
C9 C10 C15 C16 179.6(6) . . . . ?
C12 N1 C16 C15 -1.1(10) . . . . ?
C13 N1 C16 C15 175.0(6) . . . . ?
C10 C15 C16 N1 0.0(10) . . . . ?
C6 C7 C17 C18 1.6(10) . . . . ?
C8 C7 C17 C18 -177.7(6) . . . . ?
C7 C17 C18 C19 0.7(10) . . . . ?
C17 C18 C19 C20 177.6(6) . . . . ?
C17 C18 C19 C24 -1.5(10) . . . . ?
C18 C19 C20 C21 -177.6(7) . . . . ?
C24 C19 C20 C21 1.5(10) . . . . ?
C19 C20 C21 C22 -3.6(11) . . . . ?
C20 C21 C22 C25 -176.1(7) . . . . ?
C20 C21 C22 C23 2.3(10) . . . . ?
C2 C3 C23 C24 -179.2(6) . . . . ?
C4 C3 C23 C24 2.0(9) . . . . ?
C2 C3 C23 C22 -0.5(9) . . . . ?
C4 C3 C23 C22 -179.3(6) . . . . ?
C25 C22 C23 C3 0.7(10) . . . . ?
C21 C22 C23 C3 -177.8(6) . . . . ?
C25 C22 C23 C24 179.4(6) . . . . ?
C21 C22 C23 C24 0.9(9) . . . . ?
C7 C6 C24 C23 -178.6(5) . . . . ?
C5 C6 C24 C23 2.2(8) . . . . ?
C7 C6 C24 C19 2.0(8) . . . . ?
C5 C6 C24 C19 -177.2(5) . . . . ?
C3 C23 C24 C6 -3.5(9) . . . . ?
C22 C23 C24 C6 177.8(5) . . . . ?
C3 C23 C24 C19 175.9(6) . . . . ?
C22 C23 C24 C19 -2.8(9) . . . . ?
C18 C19 C24 C6 0.2(9) . . . . ?
C20 C19 C24 C6 -179.0(6) . . . . ?
C18 C19 C24 C23 -179.2(6) . . . . ?
C20 C19 C24 C23 1.7(8) . . . . ?
C2 C1 C25 C22 2.9(12) . . . . ?
C23 C22 C25 C1 -2.0(11) . . . . ?
C21 C22 C25 C1 176.5(7) . . . . ?

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
O2 H2 Br 0.82 2.44 3.246(5) 169.1 3_646 yes
C12 H12 Br 0.93 3.05 3.824(6) 142.0 1_545 yes
C13 H13A Br 0.97 2.93 3.857(7) 161.3 1_545 yes
C13 H13B Br 0.97 2.82 3.735(7) 156.7 3_546 yes
C15 H15 Br 0.93 2.93 3.837(6) 164.1 . yes

_refine_diff_density_max         0.279
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.068



