
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# 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_I644
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
_space_group_name_Hall           '-P 1'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a                   5.8230(2)
_cell_length_b                   7.3298(3)
_cell_length_c                   19.6198(7)
_cell_angle_alpha                99.7650(10)
_cell_angle_beta                 92.9640(10)
_cell_angle_gamma                104.8250(10)
_cell_volume                     793.812
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.48220(14) 0.10769(12) 0.31511(4)
O1 O 0.2193(5) 0.0404(4) 0.13263(13)
O2 O 1.0457(4) 0.3462(4) 0.27112(12)
O3 O 0.6388(5) -0.0108(4) 0.32345(14)
O4 O 0.3561(5) 0.1592(4) 0.37271(13)
N1 N 0.2894(5) 0.0130(4) 0.24556(15)
C1 C 0.3471(6) 0.0896(5) 0.18676(18)
C2 C 0.5921(6) 0.2346(5) 0.19994(17)
H2 H 0.714283 0.163810 0.187436
C3 C 0.6309(6) 0.3110(5) 0.27888(17)
H3 H 0.548127 0.414651 0.290101
C4 C 0.0702(7) -0.1384(6) 0.2475(2)
H4A H -0.047612 -0.140811 0.209589
H4B H 0.005410 -0.112227 0.292116
H4C H 0.106595 -0.263113 0.242017
C5 C 0.6181(6) 0.3918(5) 0.15750(17)
C6 C 0.8004(6) 0.4260(5) 0.11466(17)
H6 H 0.911641 0.350756 0.111948
C7 C 0.8209(7) 0.5701(6) 0.07564(18)
H7 H 0.948211 0.593583 0.047128
C8 C 0.6583(7) 0.6808(5) 0.07755(18)
C9 C 0.4749(6) 0.6447(5) 0.12055(19)
H9 H 0.361690 0.718098 0.122409
C10 C 0.4548(7) 0.5034(6) 0.16074(18)
H10 H 0.330483 0.482437 0.190361
C11 C 0.6813(7) 0.8349(6) 0.0344(2)
H11A H 0.838998 0.926971 0.046248
H11B H 0.557310 0.901738 0.043974
H11C H 0.662549 0.776171 -0.014974
C12 C 0.8973(6) 0.3924(5) 0.30655(18)
C13 C 0.9627(6) 0.5320(5) 0.37363(17)
C14 C 1.2006(7) 0.6382(6) 0.3895(2)
H14 H 1.314399 0.621007 0.357740
C15 C 1.2712(7) 0.7687(6) 0.4515(2)
H15 H 1.433243 0.841308 0.462180
C16 C 1.1048(7) 0.7936(6) 0.49837(19)
H16 H 1.153899 0.882147 0.541124
C17 C 0.8689(7) 0.6897(6) 0.48272(19)
H17 H 0.755938 0.706543 0.514832
C18 C 0.7951(7) 0.5592(6) 0.41949(18)
H18 H 0.631962 0.490050 0.408136

#END
