# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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
#  on your local computer system.
# 
#  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           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z
_cell_length_a                   17.1894(5)
_cell_length_b                   8.5856(3)
_cell_length_c                   13.9932(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.262(2)
_cell_angle_gamma                90.00
_cell_volume                     2063.53
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.19915(6) 0.26709(14) 0.27492(8)
C2 C 0.12690(7) 0.19241(15) 0.30064(8)
C3 C 0.09056(8) 0.21417(19) 0.38715(10)
H3 H 0.1132 0.2794 0.4334
C4 C 0.02150(9) 0.1398(2) 0.40453(12)
H4 H -0.0023 0.1555 0.4623
C5 C -0.01258(9) 0.0421(2) 0.33662(14)
H5 H -0.0590 -0.0082 0.3491
C6 C 0.02142(9) 0.0190(2) 0.25129(13)
H6 H -0.0018 -0.0462 0.2053
C7 C 0.09113(8) 0.09392(16) 0.23384(10)
C8 C 0.19086(7) 0.13386(15) 0.12163(9)
C9 C 0.22869(7) 0.23961(14) 0.18674(8)
C10 C 0.29779(7) 0.32870(14) 0.15116(8)
H10 H 0.3319 0.2560 0.1187
C11 C 0.34312(7) 0.40216(14) 0.23410(8)
C12 C 0.41885(7) 0.45564(16) 0.22272(9)
H12 H 0.4430 0.4365 0.1656
C13 C 0.45835(8) 0.53607(16) 0.29430(11)
C14 C 0.42164(8) 0.56877(16) 0.37982(10)
C15 C 0.34828(7) 0.51097(16) 0.39362(9)
H15 H 0.3244 0.5285 0.4511
C16 C 0.30978(7) 0.42584(14) 0.32101(8)
C17 C 0.57748(10) 0.5305(3) 0.21503(16)
H17A H 0.5766 0.4187 0.2160
H17B H 0.6302 0.5662 0.2234
H17C H 0.5559 0.5671 0.1548
C18 C 0.42775(11) 0.6901(3) 0.53219(13)
H18A H 0.3802 0.7461 0.5193
H18B H 0.4624 0.7524 0.5718
H18C H 0.4166 0.5945 0.5646
C19 C 0.26879(7) 0.45140(15) 0.07969(8)
C20 C 0.22232(9) 0.57273(18) 0.10928(10)
H20 H 0.2130 0.5835 0.1740
C21 C 0.18963(10) 0.67778(19) 0.04499(12)
H21 H 0.1589 0.7584 0.0669
C22 C 0.20199(9) 0.66468(18) -0.05156(11)
C23 C 0.25113(10) 0.5493(2) -0.08047(10)
H23 H 0.2624 0.5423 -0.1448
C24 C 0.28443(8) 0.44290(17) -0.01630(9)
H24 H 0.3173 0.3657 -0.0380
C25 C 0.16098(13) 0.7719(2) -0.12234(15)
H25A H 0.1954 0.7974 -0.1724
H25B H 0.1460 0.8655 -0.0904
H25C H 0.1155 0.7210 -0.1493
N1 N 0.23565(6) 0.36383(13) 0.33782(7)
O1 O 0.12261(6) 0.06385(12) 0.14730(7)
O2 O 0.21295(6) 0.09819(12) 0.04318(6)
O3 O 0.53324(6) 0.58830(15) 0.28951(9)
O4 O 0.46342(7) 0.65622(14) 0.44456(8)
H1A H 0.2211(9) 0.3673(19) 0.3980(7)

#END
_database_code_depnum_ccdc_archive 'CCDC 997125'
