# Electronic Supplementary Material (ESI) for Medicinal Chemistry Communications.
# This journal is © The Royal Society of Chemistry 2014

 
data_b24
 
_space_group_crystal_system       orthorhombic
_space_group_IT_number            61
_space_group_name_H-M_alt         'P b c a'
_space_group_name_Hall            '-P 2ac 2ab'
 
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'
 '-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                    12.9041(3)
_cell_length_b                    12.7877(3)
_cell_length_c                    17.6929(4)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      2919.57(12)
_cell_formula_units_Z             8
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
C1 C 0.98597(11) 0.15335(11) 0.33911(9) 0.0315(3) Uani 1 1 d . . . . .
C2 C 1.07988(11) 0.18025(12) 0.30504(9) 0.0359(4) Uani 1 1 d . . . . .
H2 H 1.1425 0.1757 0.3331 0.043 Uiso 1 1 calc R U . . .
C3 C 1.08220(12) 0.21343(13) 0.23077(9) 0.0389(4) Uani 1 1 d . . . . .
H3 H 1.1464 0.2320 0.2081 0.047 Uiso 1 1 calc R U . . .
C4 C 0.99158(13) 0.21985(13) 0.18915(10) 0.0427(4) Uani 1 1 d . . . . .
H4 H 0.9931 0.2433 0.1382 0.051 Uiso 1 1 calc R U . . .
C5 C 0.89851(13) 0.19164(14) 0.22270(10) 0.0439(4) Uani 1 1 d . . . . .
H5 H 0.8363 0.1955 0.1942 0.053 Uiso 1 1 calc R U . . .
C6 C 0.89467(11) 0.15792(12) 0.29708(9) 0.0366(4) Uani 1 1 d . . . . .
H6 H 0.8305 0.1381 0.3192 0.044 Uiso 1 1 calc R U . . .
C7 C 0.90976(11) 0.09646(12) 0.52540(9) 0.0328(3) Uani 1 1 d . . . . .
H7 H 0.9778 0.0911 0.5455 0.039 Uiso 1 1 calc R U . . .
C8 C 0.82267(11) 0.08564(11) 0.57554(9) 0.0307(3) Uani 1 1 d . . . . .
C9 C 0.81864(12) 0.06455(12) 0.65067(9) 0.0358(4) Uani 1 1 d . . . . .
H9 H 0.8760 0.0541 0.6835 0.043 Uiso 1 1 calc R U . . .
C10 C 0.71290(11) 0.06121(12) 0.67069(9) 0.0358(3) Uani 1 1 d . . . . .
H10 H 0.6854 0.0481 0.7196 0.043 Uiso 1 1 calc R U . . .
C11 C 0.65782(11) 0.08031(11) 0.60673(8) 0.0317(3) Uani 1 1 d . . . . .
C12 C 0.54826(11) 0.09069(11) 0.59080(9) 0.0323(3) Uani 1 1 d . . . . .
C13 C 0.47603(12) 0.06472(14) 0.64612(9) 0.0406(4) Uani 1 1 d . . . . .
H13 H 0.4990 0.0386 0.6935 0.049 Uiso 1 1 calc R U . . .
C14 C 0.37117(12) 0.07666(14) 0.63267(10) 0.0443(4) Uani 1 1 d . . . . .
H14 H 0.3218 0.0599 0.6706 0.053 Uiso 1 1 calc R U . . .
C15 C 0.33963(11) 0.11335(12) 0.56299(10) 0.0375(4) Uani 1 1 d . . . . .
C16 C 0.40897(12) 0.13733(12) 0.50624(10) 0.0369(4) Uani 1 1 d . . . . .
H16 H 0.3852 0.1608 0.4583 0.044 Uiso 1 1 calc R U . . .
C17 C 0.51356(12) 0.12661(12) 0.52044(9) 0.0348(3) Uani 1 1 d . . . . .
H17 H 0.5624 0.1437 0.4822 0.042 Uiso 1 1 calc R U . . .
O1 O 0.72480(7) 0.09530(8) 0.54702(6) 0.0312(3) Uani 1 1 d . . . . .
O2 O 0.20183(9) 0.15177(10) 0.48381(8) 0.0536(4) Uani 1 1 d . . . . .
O3 O 0.16828(9) 0.11690(13) 0.60112(8) 0.0632(4) Uani 1 1 d . . . . .
N1 N 0.98779(9) 0.12309(10) 0.41428(8) 0.0339(3) Uani 1 1 d D . . . .
N2 N 0.89848(9) 0.11319(10) 0.45425(7) 0.0323(3) Uani 1 1 d . . . . .
N3 N 0.22938(10) 0.12787(11) 0.54858(9) 0.0448(4) Uani 1 1 d . . . . .
H1F H 1.0500(13) 0.1291(15) 0.4410(10) 0.054 Uiso 1 1 d D U . . .
 
 

