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#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
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#
# If this CIF has been generated 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.
#
#######################################################################

data_CHHyellow
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2ybc'
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                   6.1690(13)
_cell_length_b                   15.739(3)
_cell_length_c                   8.4643(18)
_cell_angle_alpha                90
_cell_angle_beta                 93.257(4)
_cell_angle_gamma                90
_cell_volume                     820.504
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.64221(11) 0.40274(5) -0.02962(10)
N1 N 0.79535(12) 0.53069(5) 0.02759(9)
H1 H 0.665137 0.551931 0.038696
N2 N 0.76732(14) 0.74527(5) 0.25490(10)
H2A H 0.847041 0.777316 0.195812
N3 N 0.51329(13) 0.70495(6) 0.40200(10)
H3 H 0.397002 0.705714 0.457570
C1 C 0.80510(13) 0.44932(6) -0.01668(10)
C2 C 0.97876(13) 0.58780(5) 0.05933(10)
H2 H 0.952135 0.640573 -0.004659
C3 C 0.99939(14) 0.61331(6) 0.23622(11)
H3A H 1.020932 0.561356 0.301142
H3B H 1.129714 0.649451 0.254754
C4 C 0.80631(14) 0.66008(5) 0.28961(10)
C5 C 0.59039(16) 0.77091(6) 0.32502(12)
H5 H 0.530241 0.826488 0.320664
C6 C 0.64381(15) 0.63495(6) 0.38138(11)
H6 H 0.623916 0.579696 0.423342
O1 O 1.35779(11) 0.59726(5) 0.02962(10)
N1 N 1.20465(12) 0.46931(5) -0.02759(9)
H1 H 1.334863 0.448069 -0.038696
N2 N 1.23268(14) 0.25473(5) -0.25490(10)
H2A H 1.152959 0.222684 -0.195812
N3 N 1.48671(13) 0.29505(6) -0.40200(10)
H3 H 1.602998 0.294286 -0.457570
C1 C 1.19490(13) 0.55068(6) 0.01668(10)
C2 C 1.02124(13) 0.41220(5) -0.05933(10)
H2 H 1.047865 0.359427 0.004659
C3 C 1.00061(14) 0.38669(6) -0.23622(11)
H3A H 0.979068 0.438644 -0.301142
H3B H 0.870286 0.350549 -0.254754
C4 C 1.19369(14) 0.33992(5) -0.28961(10)
C5 C 1.40961(16) 0.22909(6) -0.32502(12)
H5 H 1.469759 0.173512 -0.320664
C6 C 1.35619(15) 0.36505(6) -0.38138(11)
H6 H 1.376084 0.420304 -0.423342
O2 O 0.15014(13) 0.69857(5) 0.58637(9)
O3 O -0.02768(13) 0.59540(5) 0.69117(10)
O4 O 0.29735(15) 0.57302(6) 0.61121(12)
N4 N 0.14080(15) 0.62074(6) 0.62966(10)

#END