# 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_adduct_6i
_database_code_depnum_ccdc_archive 'CCDC 2393093'
loop_
_audit_author_name
_audit_author_address
'Isao Yoshikawa'
;Institute of Industrial Science, The University of Tokyo
Japan
;
_audit_update_record             
;
2024-10-23 deposited with the CCDC.	2024-12-19 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT934_adduct_6i           
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers .. 2 Check
RESPONSE: Quality of the reflections at high angle region were slightly low.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        adduct_6i
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H16 Br N3 O2'
_chemical_formula_sum            'C20 H16 Br N3 O2'
_chemical_formula_weight         410.27

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'
Br Br -0.6763 1.2805 '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, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   7.89950(10)
_cell_length_b                   10.5371(2)
_cell_length_c                   21.3743(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1779.15(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    6200
_cell_measurement_theta_min      4.1580
_cell_measurement_theta_max      72.2410

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_F_000             832
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    3.313
_shelx_estimated_absorpt_T_min   0.557
_shelx_estimated_absorpt_T_max   0.968
_exptl_absorpt_correction_T_min  0.79272
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.811
_diffrn_reflns_number            10363
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         4.137
_diffrn_reflns_theta_max         73.011
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3451
_reflns_number_gt                3322
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.714
_reflns_Friedel_fraction_max     0.955
_reflns_Friedel_fraction_full    0.999

_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 1.171.41.107a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXS Version 2013/1 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2019)'
_computing_publication_material  'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_computing_molecular_graphics    'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_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)+(0.0337P)²+0.5855P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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_abs_structure_details 
;
 Flack x determined using 1362 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.029(10)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         3451
_refine_ls_number_parameters     239
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0258
_refine_ls_R_factor_gt           0.0248
_refine_ls_wR_factor_ref         0.0673
_refine_ls_wR_factor_gt          0.0670
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_restrained_S_all      1.127
_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 0.72520(4) 0.80109(4) 0.19619(2) 0.02627(11) Uani 1 1 d . . . . .
C1 C 0.5233(4) 0.7234(3) 0.16545(15) 0.0206(7) Uani 1 1 d . . . . .
C2 C 0.5338(4) 0.6126(3) 0.13025(16) 0.0215(7) Uani 1 1 d . . . . .
H1 H 0.640252 0.573704 0.122408 0.026 Uiso 1 1 calc R U . . .
C3 C 0.3854(4) 0.5600(3) 0.10681(16) 0.0196(7) Uani 1 1 d . . . . .
H2 H 0.390855 0.484848 0.082299 0.024 Uiso 1 1 calc R U . . .
C4 C 0.2289(4) 0.6159(3) 0.11877(13) 0.0158(6) Uani 1 1 d . . . . .
C5 C 0.2231(4) 0.7259(3) 0.15551(14) 0.0191(6) Uani 1 1 d . . . . .
H3 H 0.116847 0.763994 0.164506 0.023 Uiso 1 1 calc R U . . .
C6 C 0.3695(4) 0.7800(3) 0.17890(14) 0.0213(7) Uani 1 1 d . . . . .
H4 H 0.364493 0.854592 0.203764 0.026 Uiso 1 1 calc R U . . .
C7 C 0.0654(4) 0.5626(3) 0.09305(15) 0.0154(6) Uani 1 1 d . . . . .
H5 H -0.030104 0.608443 0.113889 0.018 Uiso 1 1 calc R U . . .
C8 C 0.0399(4) 0.4194(3) 0.10447(15) 0.0168(6) Uani 1 1 d . . . . .
H6 H 0.145798 0.370965 0.095160 0.020 Uiso 1 1 calc R U . . .
N1 N -0.0938(3) 0.3886(3) 0.05930(12) 0.0173(6) Uani 1 1 d . . . . .
H7 H -0.119(5) 0.306(4) 0.0551(18) 0.026 Uiso 1 1 d . U . . .
C9 C -0.0442(4) 0.4470(3) 0.00002(14) 0.0175(6) Uani 1 1 d . . . . .
C10 C 0.0406(4) 0.5753(3) 0.02145(15) 0.0168(6) Uani 1 1 d . . . . .
H8 H 0.154020 0.583124 0.001046 0.020 Uiso 1 1 calc R U . . .
C11 C -0.0179(4) 0.3957(3) 0.16923(16) 0.0197(7) Uani 1 1 d . . . . .
N2 N -0.0607(4) 0.3801(3) 0.21967(14) 0.0274(7) Uani 1 1 d . . . . .
C12 C -0.0667(4) 0.6867(3) 0.00278(15) 0.0208(7) Uani 1 1 d . . . . .
H9 H -0.070419 0.708423 -0.040336 0.025 Uiso 1 1 calc R U . . .
O1 O -0.1485(4) 0.7506(3) 0.03862(12) 0.0319(6) Uani 1 1 d . . . . .
C13 C 0.0898(4) 0.3728(3) -0.03777(15) 0.0189(7) Uani 1 1 d . . . . .
N3 N 0.0282(4) 0.3531(3) -0.09661(13) 0.0237(6) Uani 1 1 d . . . . .
C14 C -0.1393(5) 0.3975(3) -0.10184(15) 0.0204(7) Uani 1 1 d . . . . .
C15 C -0.2470(5) 0.3875(3) -0.15255(15) 0.0257(8) Uani 1 1 d . . . . .
H10 H -0.210943 0.348998 -0.190468 0.031 Uiso 1 1 calc R U . . .
C16 C -0.4102(5) 0.4357(4) -0.14617(17) 0.0279(8) Uani 1 1 d . . . . .
H11 H -0.486395 0.431044 -0.180481 0.033 Uiso 1 1 calc R U . . .
C17 C -0.4633(5) 0.4905(4) -0.09056(18) 0.0255(8) Uani 1 1 d . . . . .
H12 H -0.575589 0.521875 -0.086966 0.031 Uiso 1 1 calc R U . . .
C18 C -0.3522(4) 0.4999(3) -0.03958(17) 0.0215(7) Uani 1 1 d . . . . .
H13 H -0.388318 0.537465 -0.001437 0.026 Uiso 1 1 calc R U . . .
C19 C -0.1893(4) 0.4536(3) -0.04578(14) 0.0169(6) Uani 1 1 d . . . . .
O2 O 0.2296(3) 0.3405(2) -0.01848(10) 0.0232(5) Uani 1 1 d . . . . .
C20 C 0.1211(5) 0.2934(4) -0.14759(17) 0.0365(9) Uani 1 1 d . . . . .
H14 H 0.242092 0.291663 -0.137425 0.055 Uiso 1 1 calc R U . . .
H15 H 0.103686 0.341853 -0.186180 0.055 Uiso 1 1 calc R U . . .
H16 H 0.080166 0.206388 -0.153462 0.055 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
Br1 C1 1.909(3) . ?
C1 C6 1.383(5) . ?
C1 C2 1.392(5) . ?
C2 C3 1.390(5) . ?
C2 H1 0.9500 . ?
C3 C4 1.394(5) . ?
C3 H2 0.9500 . ?
C4 C5 1.401(4) . ?
C4 C7 1.512(5) . ?
C5 C6 1.382(5) . ?
C5 H3 0.9500 . ?
C6 H4 0.9500 . ?
C7 C8 1.542(4) . ?
C7 C10 1.549(4) . ?
C7 H5 1.0000 . ?
C8 N1 1.467(4) . ?
C8 C11 1.479(4) . ?
C8 H6 1.0000 . ?
N1 C9 1.462(4) . ?
N1 H7 0.90(4) . ?
C9 C19 1.509(4) . ?
C9 C13 1.544(4) . ?
C9 C10 1.576(4) . ?
C10 C12 1.502(4) . ?
C10 H8 1.0000 . ?
C11 N2 1.142(4) . ?
C12 O1 1.208(4) . ?
C12 H9 0.9500 . ?
C13 O2 1.227(4) . ?
C13 N3 1.364(4) . ?
N3 C14 1.408(4) . ?
N3 C20 1.457(4) . ?
C14 C15 1.382(5) . ?
C14 C19 1.393(5) . ?
C15 C16 1.392(5) . ?
C15 H10 0.9500 . ?
C16 C17 1.386(6) . ?
C16 H11 0.9500 . ?
C17 C18 1.402(5) . ?
C17 H12 0.9500 . ?
C18 C19 1.383(5) . ?
C18 H13 0.9500 . ?
C20 H14 0.9800 . ?
C20 H15 0.9800 . ?
C20 H16 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
C6 C1 C2 121.8(3) . . ?
C6 C1 Br1 118.5(2) . . ?
C2 C1 Br1 119.7(3) . . ?
C3 C2 C1 118.6(3) . . ?
C3 C2 H1 120.7 . . ?
C1 C2 H1 120.7 . . ?
C2 C3 C4 120.9(3) . . ?
C2 C3 H2 119.5 . . ?
C4 C3 H2 119.5 . . ?
C3 C4 C5 118.8(3) . . ?
C3 C4 C7 122.3(3) . . ?
C5 C4 C7 118.9(3) . . ?
C6 C5 C4 121.1(3) . . ?
C6 C5 H3 119.5 . . ?
C4 C5 H3 119.5 . . ?
C5 C6 C1 118.8(3) . . ?
C5 C6 H4 120.6 . . ?
C1 C6 H4 120.6 . . ?
C4 C7 C8 114.6(3) . . ?
C4 C7 C10 115.8(3) . . ?
C8 C7 C10 102.9(3) . . ?
C4 C7 H5 107.7 . . ?
C8 C7 H5 107.7 . . ?
C10 C7 H5 107.7 . . ?
N1 C8 C11 110.9(3) . . ?
N1 C8 C7 101.9(2) . . ?
C11 C8 C7 110.7(3) . . ?
N1 C8 H6 111.0 . . ?
C11 C8 H6 111.0 . . ?
C7 C8 H6 111.0 . . ?
C9 N1 C8 106.5(2) . . ?
C9 N1 H7 112(3) . . ?
C8 N1 H7 116(3) . . ?
N1 C9 C19 112.2(3) . . ?
N1 C9 C13 115.1(3) . . ?
C19 C9 C13 101.8(2) . . ?
N1 C9 C10 102.9(2) . . ?
C19 C9 C10 118.2(3) . . ?
C13 C9 C10 107.2(3) . . ?
C12 C10 C7 113.6(3) . . ?
C12 C10 C9 110.7(3) . . ?
C7 C10 C9 105.5(3) . . ?
C12 C10 H8 109.0 . . ?
C7 C10 H8 109.0 . . ?
C9 C10 H8 109.0 . . ?
N2 C11 C8 178.4(4) . . ?
O1 C12 C10 124.7(3) . . ?
O1 C12 H9 117.6 . . ?
C10 C12 H9 117.6 . . ?
O2 C13 N3 126.1(3) . . ?
O2 C13 C9 125.6(3) . . ?
N3 C13 C9 108.4(3) . . ?
C13 N3 C14 111.0(3) . . ?
C13 N3 C20 125.1(3) . . ?
C14 N3 C20 123.9(3) . . ?
C15 C14 C19 122.2(3) . . ?
C15 C14 N3 128.0(3) . . ?
C19 C14 N3 109.8(3) . . ?
C14 C15 C16 117.7(3) . . ?
C14 C15 H10 121.1 . . ?
C16 C15 H10 121.1 . . ?
C17 C16 C15 121.1(3) . . ?
C17 C16 H11 119.5 . . ?
C15 C16 H11 119.5 . . ?
C16 C17 C18 120.4(3) . . ?
C16 C17 H12 119.8 . . ?
C18 C17 H12 119.8 . . ?
C19 C18 C17 118.9(3) . . ?
C19 C18 H13 120.6 . . ?
C17 C18 H13 120.6 . . ?
C18 C19 C14 119.7(3) . . ?
C18 C19 C9 131.4(3) . . ?
C14 C19 C9 108.8(3) . . ?
N3 C20 H14 109.5 . . ?
N3 C20 H15 109.5 . . ?
H14 C20 H15 109.5 . . ?
N3 C20 H16 109.5 . . ?
H14 C20 H16 109.5 . . ?
H15 C20 H16 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
C6 C1 C2 C3 1.8(5) . . . . ?
Br1 C1 C2 C3 -178.1(2) . . . . ?
C1 C2 C3 C4 -0.7(5) . . . . ?
C2 C3 C4 C5 -0.6(5) . . . . ?
C2 C3 C4 C7 178.8(3) . . . . ?
C3 C4 C5 C6 1.0(5) . . . . ?
C7 C4 C5 C6 -178.5(3) . . . . ?
C4 C5 C6 C1 0.0(5) . . . . ?
C2 C1 C6 C5 -1.4(5) . . . . ?
Br1 C1 C6 C5 178.5(2) . . . . ?
C3 C4 C7 C8 50.2(4) . . . . ?
C5 C4 C7 C8 -130.4(3) . . . . ?
C3 C4 C7 C10 -69.5(4) . . . . ?
C5 C4 C7 C10 109.9(3) . . . . ?
C4 C7 C8 N1 -163.0(3) . . . . ?
C10 C7 C8 N1 -36.3(3) . . . . ?
C4 C7 C8 C11 79.0(3) . . . . ?
C10 C7 C8 C11 -154.3(3) . . . . ?
C11 C8 N1 C9 164.6(3) . . . . ?
C7 C8 N1 C9 46.8(3) . . . . ?
C8 N1 C9 C19 -164.7(3) . . . . ?
C8 N1 C9 C13 79.6(3) . . . . ?
C8 N1 C9 C10 -36.6(3) . . . . ?
C4 C7 C10 C12 -98.0(3) . . . . ?
C8 C7 C10 C12 136.1(3) . . . . ?
C4 C7 C10 C9 140.6(3) . . . . ?
C8 C7 C10 C9 14.7(3) . . . . ?
N1 C9 C10 C12 -111.2(3) . . . . ?
C19 C9 C10 C12 13.0(4) . . . . ?
C13 C9 C10 C12 127.1(3) . . . . ?
N1 C9 C10 C7 12.2(3) . . . . ?
C19 C9 C10 C7 136.4(3) . . . . ?
C13 C9 C10 C7 -109.5(3) . . . . ?
C7 C10 C12 O1 -10.8(5) . . . . ?
C9 C10 C12 O1 107.7(4) . . . . ?
N1 C9 C13 O2 -55.9(4) . . . . ?
C19 C9 C13 O2 -177.5(3) . . . . ?
C10 C9 C13 O2 57.8(4) . . . . ?
N1 C9 C13 N3 126.1(3) . . . . ?
C19 C9 C13 N3 4.5(3) . . . . ?
C10 C9 C13 N3 -120.2(3) . . . . ?
O2 C13 N3 C14 177.5(3) . . . . ?
C9 C13 N3 C14 -4.5(4) . . . . ?
O2 C13 N3 C20 -2.1(6) . . . . ?
C9 C13 N3 C20 175.9(3) . . . . ?
C13 N3 C14 C15 -175.7(3) . . . . ?
C20 N3 C14 C15 3.8(6) . . . . ?
C13 N3 C14 C19 2.7(4) . . . . ?
C20 N3 C14 C19 -177.8(3) . . . . ?
C19 C14 C15 C16 0.0(5) . . . . ?
N3 C14 C15 C16 178.1(3) . . . . ?
C14 C15 C16 C17 -0.8(5) . . . . ?
C15 C16 C17 C18 0.8(6) . . . . ?
C16 C17 C18 C19 0.0(5) . . . . ?
C17 C18 C19 C14 -0.8(5) . . . . ?
C17 C18 C19 C9 -178.4(3) . . . . ?
C15 C14 C19 C18 0.8(5) . . . . ?
N3 C14 C19 C18 -177.7(3) . . . . ?
C15 C14 C19 C9 178.9(3) . . . . ?
N3 C14 C19 C9 0.4(4) . . . . ?
N1 C9 C19 C18 51.4(5) . . . . ?
C13 C9 C19 C18 174.9(4) . . . . ?
C10 C9 C19 C18 -68.1(5) . . . . ?
N1 C9 C19 C14 -126.5(3) . . . . ?
C13 C9 C19 C14 -2.9(3) . . . . ?
C10 C9 C19 C14 114.1(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
C8 H6 O2 1.00 2.54 3.138(4) 118.3 . yes
N1 H7 O2 0.90(4) 2.10(4) 2.922(4) 151(3) 3_455 yes
C10 H8 O1 1.00 2.49 3.323(4) 140.1 3_565 yes
C15 H10 Br1 0.95 2.90 3.799(3) 159.3 2_564 yes

_refine_diff_density_max         0.320
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.054


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: chloroform and hexane'
