# Electronic Supplementary Material (ESI) for RSC Advances
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_shelxl
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'A b a 2'
_symmetry_Int_Tables_number      41
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 1/2-x,1/2+y,z
4 1/2+x,1/2-y,z
5 x,1/2+y,1/2+z
6 -x,1/2-y,1/2+z
7 1/2-x,y,1/2+z
8 1/2+x,-y,1/2+z
_cell_length_a                   15.376(4)
_cell_length_b                   24.615(8)
_cell_length_c                   8.371(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3168.26
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.8094(2) 0.66289(15) 0.3914(4)
C2 C 0.8486(3) 0.62338(15) 0.2735(5)
H2A H 0.8212 0.6286 0.1676
H2B H 0.9116 0.6308 0.2626
C3 C 0.8355(2) 0.56536(15) 0.3271(5)
C4 C 0.7622(3) 0.53686(17) 0.2795(5)
H4 H 0.7217 0.5532 0.2084
C5 C 0.7477(3) 0.48440(16) 0.3356(6)
H5 H 0.6969 0.4652 0.3037
C6 C 0.8066(3) 0.46014(18) 0.4370(5)
H6 H 0.7967 0.4243 0.4747
C7 C 0.8798(3) 0.48818(16) 0.4832(5)
H7 H 0.9206 0.4715 0.5528
C8 C 0.8944(3) 0.54059(17) 0.4291(5)
H8 H 0.9451 0.5596 0.4621
C9 C 0.6905(2) 0.73038(15) 0.4206(4)
C10 C 0.7276(2) 0.76784(14) 0.5244(5)
H10 H 0.7881 0.7663 0.5463
C11 C 0.6769(2) 0.80753(15) 0.5963(5)
H11 H 0.7034 0.8335 0.6646
C12 C 0.5875(2) 0.80970(15) 0.5692(5)
C13 C 0.5511(3) 0.77286(15) 0.4620(5)
H13 H 0.4906 0.7744 0.4394
C14 C 0.6024(3) 0.73418(16) 0.3883(5)
H14 H 0.5767 0.7097 0.3142
C15 C 0.5371(2) 0.87294(16) 0.7888(5)
C16 C 0.5989(3) 0.85997(18) 0.9038(5)
H16 H 0.6419 0.8333 0.8819
C17 C 0.5976(3) 0.88607(19) 1.0506(5)
H17 H 0.6408 0.8775 1.1276
C18 C 0.5349(3) 0.92434(18) 1.0872(5)
H18 H 0.5353 0.9425 1.1874
C19 C 0.4715(3) 0.93566(15) 0.9746(5)
H19 H 0.4266 0.9608 0.9992
C20 C 0.4728(2) 0.91082(16) 0.8272(5)
H20 H 0.4294 0.9196 0.7507
N1 N 0.7397(2) 0.69036(12) 0.3384(4)
N2 N 0.5321(2) 0.84883(14) 0.6368(4)
O1 O 0.83989(17) 0.66820(11) 0.5274(3)
H1N H 0.718(3) 0.6801(19) 0.241(4)
H2N H 0.477(2) 0.848(2) 0.592(7)

#END
_database_code_depnum_ccdc_archive 'CCDC 949891'