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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_piol-2
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_Int_Tables_number      19
_space_group_name_Hall           'P 2ac 2ab'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 -x,1/2+y,1/2-z
4 1/2+x,1/2-y,-z
_cell_length_a                   9.5133(10)
_cell_length_b                   10.7778(10)
_cell_length_c                   16.2346(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1664.57
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.7973(3) 0.6974(3) 0.9561(2)
O2 O 0.7118(3) 0.8784(2) 0.9023(2)
O3 O 0.3519(2) 0.6471(2) 0.6508(2)
O4 O 0.5681(3) 0.4806(2) 0.6303(2)
H4 H 0.481992 0.481988 0.628899
O5 O 0.4977(3) 0.6503(3) 0.47789(19)
C1 C 0.7000(4) 0.6913(3) 0.8172(3)
C2 C 0.6928(4) 0.7667(3) 0.7353(3)
H2 H 0.651131 0.846256 0.751235
C3 C 0.8401(5) 0.8005(4) 0.7047(4)
H3A H 0.891092 0.725402 0.690822
H3B H 0.832743 0.850823 0.655387
C4 C 0.9205(4) 0.8720(5) 0.7709(4)
H4A H 1.014765 0.889017 0.751127
H4B H 0.874214 0.950965 0.780237
C5 C 0.9297(4) 0.8032(4) 0.8507(4)
H5A H 0.973863 0.855551 0.891821
H5B H 0.987696 0.729946 0.843534
C6 C 0.7858(4) 0.7650(3) 0.8803(3)
C7 C 0.7134(5) 0.8852(4) 0.9842(3)
H7A H 0.622365 0.913297 1.003621
H7B H 0.783183 0.945494 1.001349
C8 C 0.7454(6) 0.7665(5) 1.0210(4)
H8A H 0.815130 0.775075 1.064175
H8B H 0.661590 0.728523 1.043831
C9 C 0.5505(4) 0.6719(3) 0.8509(3)
H9A H 0.554782 0.617294 0.898287
H9B H 0.513467 0.751112 0.869272
C10 C 0.4508(4) 0.6169(3) 0.7877(3)
H10A H 0.482063 0.534221 0.772784
H10B H 0.357305 0.610337 0.811101
C11 C 0.4465(3) 0.6979(3) 0.7120(3)
H11 H 0.411716 0.779960 0.728064
C12 C 0.5911(4) 0.7142(3) 0.6710(3)
C13 C 0.5684(5) 0.7947(4) 0.5914(3)
H13A H 0.485965 0.847549 0.593654
H13B H 0.650857 0.841394 0.574767
C14 C 0.5464(5) 0.6741(4) 0.5426(3)
C15 C 0.6215(4) 0.6002(3) 0.6107(3)
C16 C 0.7733(4) 0.5776(4) 0.5832(3)
H16A H 0.824626 0.538834 0.627180
H16B H 0.816623 0.655295 0.569519
H16C H 0.773792 0.524326 0.535832
C17 C 0.7696(4) 0.5643(3) 0.8061(4)
H17A H 0.771244 0.521510 0.857942
H17B H 0.864035 0.575205 0.786547
H17C H 0.717105 0.516448 0.766801
C18 C 0.2131(4) 0.6946(4) 0.6536(3)
H18A H 0.154358 0.648124 0.616754
H18B H 0.213681 0.780243 0.637320
H18C H 0.177200 0.687726 0.708701

#END