#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated directly or indirectly from an entry in the 
# Cambridge Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting from 
# the CCDC's data processing and validation procedures. Files generated from 
# CSD entries are Copyright 2015 Cambridge Crystallographic Data Centre. They 
# may be used in bona fide research applications only, and may not be copied or 
# further disseminated in any form, whether machine-readable or not, except for 
# the purposes of generating routine backup copies on your local computer 
# system.
# 
# Files arising from any other source may also contain material that is the 
# copyright of third parties, including the originator, and you should check 
# with the originator concerning the permitted uses of the information 
# contained in this CIF.
#
# For further information on the CCDC and the free tools enCIFer and Mercury
# for validating and visualising CIF files, please visit www.ccdc.cam.ac.uk
#
#######################################################################

data_sad_a
_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                   10.1822(5)
_cell_length_b                   10.0597(5)
_cell_length_c                   11.9084(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.8880(10)
_cell_angle_gamma                90.00
_cell_volume                     1147.03
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O001 O 0.22093(7) 0.87062(7) 0.87093(6)
N003 N 1.05162(9) 0.75310(9) 1.15517(8)
N002 N 0.88674(9) 0.90321(9) 1.04197(7)
N001 N 0.95689(9) 0.91168(9) 1.24635(8)
C001 C 0.96643(10) 0.85542(10) 1.14751(9)
C002 C 0.41148(10) 1.00351(10) 0.85940(8)
C003 C 0.34844(10) 0.87987(10) 0.86129(8)
C004 C 0.61730(10) 0.89862(10) 0.83919(8)
C005 C 0.55537(10) 0.77558(10) 0.84144(9)
C006 C 0.87585(10) 0.84149(10) 0.92806(9)
C007 C 0.42382(10) 0.76583(10) 0.85198(9)
C008 C 0.54329(10) 1.01167(10) 0.84933(8)
C009 C 0.76009(10) 0.90840(11) 0.82636(9)
H1 H 0.8563(13) 0.7459(13) 0.9316(10)
H2 H 0.9637(13) 0.8498(12) 0.9139(11)
H3 H 0.6036(13) 0.6946(14) 0.8345(11)
H4 H 0.7842(13) 1.0031(13) 0.8223(11)
H5 H 1.1057(15) 0.7253(14) 1.2264(13)
H6 H 0.7601(13) 0.8658(13) 0.7515(12)
H7 H 0.3834(13) 0.6784(13) 0.8523(11)
H8 H 0.5849(13) 1.0984(13) 0.8501(11)
H9 H 0.3638(14) 1.0845(13) 0.8691(12)
H10 H 1.0704(13) 0.7271(13) 1.0922(12)
H11 H 0.8346(14) 0.9711(14) 1.0450(11)
H12 H 0.9056(15) 0.9816(15) 1.2337(12)
H14 H 1.0209(15) 0.8938(13) 1.3174(13)
O002 O 0.16163(7) 0.66243(8) 0.97384(6)
C010 C 0.27166(13) 0.57272(12) 1.03453(11)
H13 H 0.2370(17) 0.5124(17) 1.0830(15)
H15 H 0.1954(17) 0.7349(17) 0.9443(15)
H16 H 0.2981(16) 0.5170(16) 0.9774(15)
H17 H 0.3530(19) 0.6197(17) 1.0865(16)

#END