# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_www
_database_code_depnum_ccdc_archive 'CCDC 1540252'
_audit_update_record             
;
2017-03-26 deposited with the CCDC.
2017-05-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H29 Br N2 O4'
_chemical_formula_weight         489.40

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.8755(4)
_cell_length_b                   11.9538(6)
_cell_length_c                   13.5136(8)
_cell_angle_alpha                66.584(3)
_cell_angle_beta                 88.943(3)
_cell_angle_gamma                81.445(3)
_cell_volume                     1153.28(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8611
_cell_measurement_theta_min      2.95
_cell_measurement_theta_max      22.45

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             508
_exptl_absorpt_coefficient_mu    1.815
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_T_max  0.81
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            38994
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.64
_diffrn_reflns_theta_max         27.53
_reflns_number_total             5292
_reflns_number_gt                3950
_reflns_threshold_expression     >2sigma(I)

_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-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5292
_refine_ls_number_parameters     287
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0424
_refine_ls_wR_factor_ref         0.1439
_refine_ls_wR_factor_gt          0.1255
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.007
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.13396(4) 0.39119(3) 0.62106(2) 0.05810(16) Uani 1 1 d . . .
O1 O 1.3485(2) 0.94544(18) 0.58279(17) 0.0433(5) Uani 1 1 d . . .
O2 O 1.3528(2) 0.75949(19) 0.53248(18) 0.0457(5) Uani 1 1 d . . .
O3 O 0.5883(2) 0.29004(18) 0.77498(17) 0.0461(5) Uani 1 1 d . . .
O4 O 0.6207(2) 1.0414(2) 0.78406(18) 0.0474(5) Uani 1 1 d . . .
N1 N 0.7675(3) 1.0147(2) 0.73136(18) 0.0365(5) Uani 1 1 d . . .
N2 N 0.6556(3) 0.5061(2) 0.77660(19) 0.0362(5) Uani 1 1 d . . .
H2A H 0.6877 0.4434 0.7607 0.043 Uiso 1 1 calc R . .
C1 C 1.2031(3) 0.8921(2) 0.6036(2) 0.0311(5) Uani 1 1 d . . .
C2 C 1.0606(3) 0.9304(2) 0.6488(2) 0.0310(5) Uani 1 1 d . . .
H2 H 1.0601 0.9972 0.6677 0.037 Uiso 1 1 calc R . .
C3 C 0.9144(3) 0.8699(2) 0.66709(19) 0.0286(5) Uani 1 1 d . . .
C4 C 0.9144(3) 0.7701(2) 0.63873(18) 0.0280(5) Uani 1 1 d . . .
C5 C 1.0618(3) 0.7321(2) 0.59275(19) 0.0312(5) Uani 1 1 d . . .
H5 H 1.0632 0.6654 0.5736 0.037 Uiso 1 1 calc R . .
C6 C 1.2048(3) 0.7914(2) 0.5753(2) 0.0317(5) Uani 1 1 d . . .
C7 C 1.3479(4) 1.0529(3) 0.6044(2) 0.0409(6) Uani 1 1 d . . .
H7A H 1.2491 1.1123 0.5684 0.061 Uiso 1 1 calc R . .
H7B H 1.4505 1.0876 0.5785 0.061 Uiso 1 1 calc R . .
H7C H 1.3436 1.0310 0.6807 0.061 Uiso 1 1 calc R . .
C8 C 1.3603(4) 0.6658(3) 0.4934(3) 0.0578(9) Uani 1 1 d . . .
H8A H 1.3572 0.5880 0.5528 0.087 Uiso 1 1 calc R . .
H8B H 1.4649 0.6617 0.4566 0.087 Uiso 1 1 calc R . .
H8C H 1.2638 0.6837 0.4443 0.087 Uiso 1 1 calc R . .
C9 C 0.7678(3) 0.9170(2) 0.7169(2) 0.0328(5) Uani 1 1 d . . .
H9 H 0.6751 0.8741 0.7377 0.039 Uiso 1 1 calc R . .
C10 C 0.7654(3) 0.6976(2) 0.6552(2) 0.0314(5) Uani 1 1 d . . .
H10A H 0.7614 0.6682 0.5980 0.038 Uiso 1 1 calc R . .
H10B H 0.6583 0.7516 0.6507 0.038 Uiso 1 1 calc R . .
C11 C 0.7829(3) 0.5880(2) 0.7640(2) 0.0362(6) Uani 1 1 d . . .
H11A H 0.8971 0.5410 0.7726 0.043 Uiso 1 1 calc R . .
H11B H 0.7709 0.6184 0.8209 0.043 Uiso 1 1 calc R . .
C12 C 0.4962(3) 0.5173(2) 0.8097(2) 0.0324(5) Uani 1 1 d . . .
C13 C 0.4368(4) 0.6239(3) 0.8418(2) 0.0422(6) Uani 1 1 d . . .
H13A H 0.4324 0.7000 0.7780 0.051 Uiso 1 1 calc R . .
H13B H 0.5225 0.6244 0.8922 0.051 Uiso 1 1 calc R . .
C14 C 0.2630(4) 0.6238(3) 0.8928(2) 0.0425(6) Uani 1 1 d . . .
H14A H 0.2601 0.5434 0.9504 0.051 Uiso 1 1 calc R . .
H14B H 0.1738 0.6373 0.8390 0.051 Uiso 1 1 calc R . .
C15 C 0.2243(4) 0.7223(3) 0.9386(3) 0.0528(8) Uani 1 1 d . . .
H15A H 0.3119 0.7083 0.9935 0.063 Uiso 1 1 calc R . .
H15B H 0.2279 0.8029 0.8815 0.063 Uiso 1 1 calc R . .
C16 C 0.0492(5) 0.7204(4) 0.9873(3) 0.0703(11) Uani 1 1 d . . .
H16A H -0.0389 0.7503 0.9308 0.105 Uiso 1 1 calc R . .
H16B H 0.0371 0.7722 1.0269 0.105 Uiso 1 1 calc R . .
H16C H 0.0385 0.6374 1.0352 0.105 Uiso 1 1 calc R . .
C17 C 0.3903(3) 0.4317(2) 0.8173(2) 0.0354(6) Uani 1 1 d . . .
H17 H 0.2768 0.4476 0.8344 0.043 Uiso 1 1 calc R . .
C18 C 0.4415(3) 0.3227(2) 0.8010(2) 0.0313(5) Uani 1 1 d . . .
C19 C 0.3133(3) 0.2339(2) 0.82350(19) 0.0283(5) Uani 1 1 d . . .
C20 C 0.3372(3) 0.1274(2) 0.9179(2) 0.0386(6) Uani 1 1 d . . .
H20 H 0.4276 0.1144 0.9664 0.046 Uiso 1 1 calc R . .
C21 C 0.2274(4) 0.0398(2) 0.9407(2) 0.0419(6) Uani 1 1 d . . .
H21 H 0.2452 -0.0315 1.0039 0.050 Uiso 1 1 calc R . .
C22 C 0.0926(3) 0.0588(2) 0.8695(2) 0.0393(6) Uani 1 1 d . . .
H22 H 0.0206 -0.0004 0.8843 0.047 Uiso 1 1 calc R . .
C23 C 0.0637(3) 0.1646(2) 0.7765(2) 0.0371(6) Uani 1 1 d . . .
H23 H -0.0291 0.1784 0.7294 0.044 Uiso 1 1 calc R . .
C24 C 0.1745(3) 0.2501(2) 0.7542(2) 0.0314(5) Uani 1 1 d . . .
H4 H 0.622(4) 1.112(3) 0.785(3) 0.052(9) 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
Br1 C24 1.906(2) . ?
O1 C1 1.364(3) . ?
O1 C7 1.425(3) . ?
O2 C6 1.363(3) . ?
O2 C8 1.409(3) . ?
O3 C18 1.254(3) . ?
O4 N1 1.410(3) . ?
O4 H4 0.85(4) . ?
N1 C9 1.258(3) . ?
N2 C12 1.331(3) . ?
N2 C11 1.465(3) . ?
N2 H2A 0.8600 . ?
C1 C2 1.373(4) . ?
C1 C6 1.399(3) . ?
C2 C3 1.416(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.390(3) . ?
C3 C9 1.476(3) . ?
C4 C5 1.408(3) . ?
C4 C10 1.523(3) . ?
C5 C6 1.386(3) . ?
C5 H5 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9 0.9300 . ?
C10 C11 1.523(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C17 1.386(3) . ?
C12 C13 1.511(3) . ?
C13 C14 1.522(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.524(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.516(5) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.406(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.513(3) . ?
C19 C20 1.389(4) . ?
C19 C24 1.392(3) . ?
C20 C21 1.394(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.377(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.375(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.381(3) . ?
C23 H23 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
C1 O1 C7 117.14(19) . . ?
C6 O2 C8 118.9(2) . . ?
N1 O4 H4 108(2) . . ?
C9 N1 O4 112.1(2) . . ?
C12 N2 C11 127.5(2) . . ?
C12 N2 H2A 116.2 . . ?
C11 N2 H2A 116.2 . . ?
O1 C1 C2 124.9(2) . . ?
O1 C1 C6 115.4(2) . . ?
C2 C1 C6 119.7(2) . . ?
C1 C2 C3 121.2(2) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 H2 119.4 . . ?
C4 C3 C2 119.6(2) . . ?
C4 C3 C9 123.1(2) . . ?
C2 C3 C9 117.3(2) . . ?
C3 C4 C5 118.4(2) . . ?
C3 C4 C10 124.3(2) . . ?
C5 C4 C10 117.3(2) . . ?
C6 C5 C4 121.8(2) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
O2 C6 C5 125.4(2) . . ?
O2 C6 C1 115.2(2) . . ?
C5 C6 C1 119.4(2) . . ?
O1 C7 H7A 109.5 . . ?
O1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
O1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O2 C8 H8A 109.5 . . ?
O2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 C3 120.5(2) . . ?
N1 C9 H9 119.7 . . ?
C3 C9 H9 119.7 . . ?
C4 C10 C11 111.72(19) . . ?
C4 C10 H10A 109.3 . . ?
C11 C10 H10A 109.3 . . ?
C4 C10 H10B 109.3 . . ?
C11 C10 H10B 109.3 . . ?
H10A C10 H10B 107.9 . . ?
N2 C11 C10 113.3(2) . . ?
N2 C11 H11A 108.9 . . ?
C10 C11 H11A 108.9 . . ?
N2 C11 H11B 108.9 . . ?
C10 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
N2 C12 C17 120.8(2) . . ?
N2 C12 C13 117.9(2) . . ?
C17 C12 C13 121.3(2) . . ?
C12 C13 C14 116.1(2) . . ?
C12 C13 H13A 108.3 . . ?
C14 C13 H13A 108.3 . . ?
C12 C13 H13B 108.3 . . ?
C14 C13 H13B 108.3 . . ?
H13A C13 H13B 107.4 . . ?
C13 C14 C15 113.0(2) . . ?
C13 C14 H14A 109.0 . . ?
C15 C14 H14A 109.0 . . ?
C13 C14 H14B 109.0 . . ?
C15 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
C16 C15 C14 111.4(3) . . ?
C16 C15 H15A 109.3 . . ?
C14 C15 H15A 109.3 . . ?
C16 C15 H15B 109.3 . . ?
C14 C15 H15B 109.3 . . ?
H15A C15 H15B 108.0 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 C18 124.9(2) . . ?
C12 C17 H17 117.5 . . ?
C18 C17 H17 117.5 . . ?
O3 C18 C17 125.1(2) . . ?
O3 C18 C19 117.3(2) . . ?
C17 C18 C19 117.5(2) . . ?
C20 C19 C24 117.4(2) . . ?
C20 C19 C18 118.3(2) . . ?
C24 C19 C18 124.3(2) . . ?
C19 C20 C21 120.9(3) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C22 C21 C20 119.9(3) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C23 C22 C21 120.5(2) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C22 C23 C24 119.0(2) . . ?
C22 C23 H23 120.5 . . ?
C24 C23 H23 120.5 . . ?
C23 C24 C19 122.3(2) . . ?
C23 C24 Br1 117.06(19) . . ?
C19 C24 Br1 120.62(17) . . ?

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
C7 O1 C1 C2 -3.6(4) . . . . ?
C7 O1 C1 C6 176.3(2) . . . . ?
O1 C1 C2 C3 179.7(2) . . . . ?
C6 C1 C2 C3 -0.2(4) . . . . ?
C1 C2 C3 C4 -0.2(4) . . . . ?
C1 C2 C3 C9 179.5(2) . . . . ?
C2 C3 C4 C5 0.3(3) . . . . ?
C9 C3 C4 C5 -179.3(2) . . . . ?
C2 C3 C4 C10 179.6(2) . . . . ?
C9 C3 C4 C10 0.0(4) . . . . ?
C3 C4 C5 C6 -0.1(4) . . . . ?
C10 C4 C5 C6 -179.5(2) . . . . ?
C8 O2 C6 C5 5.8(4) . . . . ?
C8 O2 C6 C1 -174.7(3) . . . . ?
C4 C5 C6 O2 179.2(2) . . . . ?
C4 C5 C6 C1 -0.2(4) . . . . ?
O1 C1 C6 O2 1.0(3) . . . . ?
C2 C1 C6 O2 -179.1(2) . . . . ?
O1 C1 C6 C5 -179.5(2) . . . . ?
C2 C1 C6 C5 0.4(4) . . . . ?
O4 N1 C9 C3 -177.4(2) . . . . ?
C4 C3 C9 N1 -173.0(2) . . . . ?
C2 C3 C9 N1 7.3(4) . . . . ?
C3 C4 C10 C11 -91.2(3) . . . . ?
C5 C4 C10 C11 88.1(3) . . . . ?
C12 N2 C11 C10 -85.4(3) . . . . ?
C4 C10 C11 N2 -171.9(2) . . . . ?
C11 N2 C12 C17 179.9(3) . . . . ?
C11 N2 C12 C13 -1.9(4) . . . . ?
N2 C12 C13 C14 -172.3(3) . . . . ?
C17 C12 C13 C14 5.9(4) . . . . ?
C12 C13 C14 C15 171.1(2) . . . . ?
C13 C14 C15 C16 179.2(3) . . . . ?
N2 C12 C17 C18 5.8(4) . . . . ?
C13 C12 C17 C18 -172.4(3) . . . . ?
C12 C17 C18 O3 -1.8(4) . . . . ?
C12 C17 C18 C19 174.1(2) . . . . ?
O3 C18 C19 C20 72.0(3) . . . . ?
C17 C18 C19 C20 -104.2(3) . . . . ?
O3 C18 C19 C24 -106.1(3) . . . . ?
C17 C18 C19 C24 77.6(3) . . . . ?
C24 C19 C20 C21 1.0(4) . . . . ?
C18 C19 C20 C21 -177.3(2) . . . . ?
C19 C20 C21 C22 -0.4(4) . . . . ?
C20 C21 C22 C23 -1.0(4) . . . . ?
C21 C22 C23 C24 1.7(4) . . . . ?
C22 C23 C24 C19 -1.1(4) . . . . ?
C22 C23 C24 Br1 177.18(19) . . . . ?
C20 C19 C24 C23 -0.3(4) . . . . ?
C18 C19 C24 C23 177.9(2) . . . . ?
C20 C19 C24 Br1 -178.46(18) . . . . ?
C18 C19 C24 Br1 -0.3(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
O4 H4 O3 0.85(4) 2.05(4) 2.898(3) 171(3) 1_565
C23 H23 N1 0.93 2.70 3.345(3) 127.3 1_445
C8 H8A Br1 0.96 2.99 3.749(3) 137.2 1_655
C7 H7C O4 0.96 2.66 3.220(3) 118.0 1_655
C7 H7B O2 0.96 2.56 3.482(3) 160.3 2_876
C5 H5 Br1 0.93 3.04 3.893(2) 152.7 1_655
N2 H2A O3 0.86 2.04 2.721(3) 135.8 .
O4 H4 O3 0.85(4) 2.05(4) 2.898(3) 171(3) 1_565
C23 H23 N1 0.93 2.70 3.345(3) 127.3 1_445
C8 H8A Br1 0.96 2.99 3.749(3) 137.2 1_655
C7 H7C O4 0.96 2.66 3.220(3) 118.0 1_655
C7 H7B O2 0.96 2.56 3.482(3) 160.3 2_876
C5 H5 Br1 0.93 3.04 3.893(2) 152.7 1_655
N2 H2A O3 0.86 2.04 2.721(3) 135.8 .

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.663
_refine_diff_density_min         -0.879
_refine_diff_density_rms         0.094
