# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 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_1
_chemical_name_mineral           ??
_cell_length_a                   15.69022(16)
_cell_length_b                   15.69022(16)
_cell_length_c                   15.69022(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3862.67(12)
_symmetry_space_group_name_H-M   FM-3M
loop_
_symmetry_equiv_pos_as_xyz
'-x, -y, -z'
'-x, -y, z'
'-x, -y+1/2, -z+1/2'
'-x, -y+1/2, z+1/2'
'-x, -z, -y'
'-x, -z, y'
'-x, -z+1/2, -y+1/2'
'-x, -z+1/2, y+1/2'
'-x, z, -y'
'-x, z, y'
'-x, z+1/2, -y+1/2'
'-x, z+1/2, y+1/2'
'-x, y, -z'
'-x, y, z'
'-x, y+1/2, -z+1/2'
'-x, y+1/2, z+1/2'
'-x+1/2, -y, -z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, -y+1/2, -z'
'-x+1/2, -y+1/2, z'
'-x+1/2, -z, -y+1/2'
'-x+1/2, -z, y+1/2'
'-x+1/2, -z+1/2, -y'
'-x+1/2, -z+1/2, y'
'-x+1/2, z, -y+1/2'
'-x+1/2, z, y+1/2'
'-x+1/2, z+1/2, -y'
'-x+1/2, z+1/2, y'
'-x+1/2, y, -z+1/2'
'-x+1/2, y, z+1/2'
'-x+1/2, y+1/2, -z'
'-x+1/2, y+1/2, z'
'-y, -x, -z'
'-y, -x, z'
'-y, -x+1/2, -z+1/2'
'-y, -x+1/2, z+1/2'
'-y, -z, -x'
'-y, -z, x'
'-y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'-y, z, -x'
'-y, z, x'
'-y, z+1/2, -x+1/2'
'-y, z+1/2, x+1/2'
'-y, x, -z'
'-y, x, z'
'-y, x+1/2, -z+1/2'
'-y, x+1/2, z+1/2'
'-y+1/2, -x, -z+1/2'
'-y+1/2, -x, z+1/2'
'-y+1/2, -x+1/2, -z'
'-y+1/2, -x+1/2, z'
'-y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+1/2'
'-y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'-y+1/2, z, -x+1/2'
'-y+1/2, z, x+1/2'
'-y+1/2, z+1/2, -x'
'-y+1/2, z+1/2, x'
'-y+1/2, x, -z+1/2'
'-y+1/2, x, z+1/2'
'-y+1/2, x+1/2, -z'
'-y+1/2, x+1/2, z'
'-z, -x, -y'
'-z, -x, y'
'-z, -x+1/2, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z, -y, -x'
'-z, -y, x'
'-z, -y+1/2, -x+1/2'
'-z, -y+1/2, x+1/2'
'-z, y, -x'
'-z, y, x'
'-z, y+1/2, -x+1/2'
'-z, y+1/2, x+1/2'
'-z, x, -y'
'-z, x, y'
'-z, x+1/2, -y+1/2'
'-z, x+1/2, y+1/2'
'-z+1/2, -x, -y+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, -x+1/2, -y'
'-z+1/2, -x+1/2, y'
'-z+1/2, -y, -x+1/2'
'-z+1/2, -y, x+1/2'
'-z+1/2, -y+1/2, -x'
'-z+1/2, -y+1/2, x'
'-z+1/2, y, -x+1/2'
'-z+1/2, y, x+1/2'
'-z+1/2, y+1/2, -x'
'-z+1/2, y+1/2, x'
'-z+1/2, x, -y+1/2'
'-z+1/2, x, y+1/2'
'-z+1/2, x+1/2, -y'
'-z+1/2, x+1/2, y'
'z, -x, -y'
'z, -x, y'
'z, -x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'z, -y, -x'
'z, -y, x'
'z, -y+1/2, -x+1/2'
'z, -y+1/2, x+1/2'
'z, y, -x'
'z, y, x'
'z, y+1/2, -x+1/2'
'z, y+1/2, x+1/2'
'z, x, -y'
'z, x, y'
'z, x+1/2, -y+1/2'
'z, x+1/2, y+1/2'
'z+1/2, -x, -y+1/2'
'z+1/2, -x, y+1/2'
'z+1/2, -x+1/2, -y'
'z+1/2, -x+1/2, y'
'z+1/2, -y, -x+1/2'
'z+1/2, -y, x+1/2'
'z+1/2, -y+1/2, -x'
'z+1/2, -y+1/2, x'
'z+1/2, y, -x+1/2'
'z+1/2, y, x+1/2'
'z+1/2, y+1/2, -x'
'z+1/2, y+1/2, x'
'z+1/2, x, -y+1/2'
'z+1/2, x, y+1/2'
'z+1/2, x+1/2, -y'
'z+1/2, x+1/2, y'
'y, -x, -z'
'y, -x, z'
'y, -x+1/2, -z+1/2'
'y, -x+1/2, z+1/2'
'y, -z, -x'
'y, -z, x'
'y, -z+1/2, -x+1/2'
'y, -z+1/2, x+1/2'
'y, z, -x'
'y, z, x'
'y, z+1/2, -x+1/2'
'y, z+1/2, x+1/2'
'y, x, -z'
'y, x, z'
'y, x+1/2, -z+1/2'
'y, x+1/2, z+1/2'
'y+1/2, -x, -z+1/2'
'y+1/2, -x, z+1/2'
'y+1/2, -x+1/2, -z'
'y+1/2, -x+1/2, z'
'y+1/2, -z, -x+1/2'
'y+1/2, -z, x+1/2'
'y+1/2, -z+1/2, -x'
'y+1/2, -z+1/2, x'
'y+1/2, z, -x+1/2'
'y+1/2, z, x+1/2'
'y+1/2, z+1/2, -x'
'y+1/2, z+1/2, x'
'y+1/2, x, -z+1/2'
'y+1/2, x, z+1/2'
'y+1/2, x+1/2, -z'
'y+1/2, x+1/2, z'
'x, -y, -z'
'x, -y, z'
'x, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'x, -z, -y'
'x, -z, y'
'x, -z+1/2, -y+1/2'
'x, -z+1/2, y+1/2'
'x, z, -y'
'x, z, y'
'x, z+1/2, -y+1/2'
'x, z+1/2, y+1/2'
'x, y, -z'
'x, y, z'
'x, y+1/2, -z+1/2'
'x, y+1/2, z+1/2'
'x+1/2, -y, -z+1/2'
'x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
'x+1/2, -z, -y+1/2'
'x+1/2, -z, y+1/2'
'x+1/2, -z+1/2, -y'
'x+1/2, -z+1/2, y'
'x+1/2, z, -y+1/2'
'x+1/2, z, y+1/2'
'x+1/2, z+1/2, -y'
'x+1/2, z+1/2, y'
'x+1/2, y, -z+1/2'
'x+1/2, y, z+1/2'
'x+1/2, y+1/2, -z'
'x+1/2, y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Hf1 Hf 0 0.158480(89) 0 0 1 1.149(74)
O1 O 0 0.24805(58) 0 0.10573(21) 1 4.51(23)
C3 C 0 0.24990(59) 0 0.18244(42) 0.721(10) 4.51(23)
O2 O 0 -0.08124(48) 0.08124(48) 0.08124(48) 1 4.51(23)
Ox1 O 0 0.30096(79) 0.1591(17) 0.30096(79) 0.2716(92) 0.1(11)
_database_code_depnum_ccdc_archive 'CCDC 1003940'
#######################################################################
#
#                 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_VESTA_phase_1
_cell_length_a                   15.78376(17)
_cell_length_b                   15.78376(17)
_cell_length_c                   15.78376(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_symmetry_space_group_name_H-M   'F m -3 m'
_symmetry_Int_Tables_number      225

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
'-x, -y, z'
'x, y, -z'
'-x, y, -z'
'x, -y, z'
'x, -y, -z'
'-x, y, z'
'z, x, y'
'-z, -x, -y'
'z, -x, -y'
'-z, x, y'
'-z, -x, y'
'z, x, -y'
'-z, x, -y'
'z, -x, y'
'y, z, x'
'-y, -z, -x'
'-y, z, -x'
'y, -z, x'
'y, -z, -x'
'-y, z, x'
'-y, -z, x'
'y, z, -x'
'y, x, -z'
'-y, -x, z'
'-y, -x, -z'
'y, x, z'
'y, -x, z'
'-y, x, -z'
'-y, x, z'
'y, -x, -z'
'x, z, -y'
'-x, -z, y'
'-x, z, y'
'x, -z, -y'
'-x, -z, -y'
'x, z, y'
'x, -z, y'
'-x, z, -y'
'z, y, -x'
'-z, -y, x'
'z, -y, x'
'-z, y, -x'
'-z, y, x'
'z, -y, -x'
'-z, -y, -x'
'z, y, x'
'x, y+1/2, z+1/2'
'-x, -y+1/2, -z+1/2'
'-x, -y+1/2, z+1/2'
'x, y+1/2, -z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'x, -y+1/2, -z+1/2'
'-x, y+1/2, z+1/2'
'z, x+1/2, y+1/2'
'-z, -x+1/2, -y+1/2'
'z, -x+1/2, -y+1/2'
'-z, x+1/2, y+1/2'
'-z, -x+1/2, y+1/2'
'z, x+1/2, -y+1/2'
'-z, x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'y, z+1/2, x+1/2'
'-y, -z+1/2, -x+1/2'
'-y, z+1/2, -x+1/2'
'y, -z+1/2, x+1/2'
'y, -z+1/2, -x+1/2'
'-y, z+1/2, x+1/2'
'-y, -z+1/2, x+1/2'
'y, z+1/2, -x+1/2'
'y, x+1/2, -z+1/2'
'-y, -x+1/2, z+1/2'
'-y, -x+1/2, -z+1/2'
'y, x+1/2, z+1/2'
'y, -x+1/2, z+1/2'
'-y, x+1/2, -z+1/2'
'-y, x+1/2, z+1/2'
'y, -x+1/2, -z+1/2'
'x, z+1/2, -y+1/2'
'-x, -z+1/2, y+1/2'
'-x, z+1/2, y+1/2'
'x, -z+1/2, -y+1/2'
'-x, -z+1/2, -y+1/2'
'x, z+1/2, y+1/2'
'x, -z+1/2, y+1/2'
'-x, z+1/2, -y+1/2'
'z, y+1/2, -x+1/2'
'-z, -y+1/2, x+1/2'
'z, -y+1/2, x+1/2'
'-z, y+1/2, -x+1/2'
'-z, y+1/2, x+1/2'
'z, -y+1/2, -x+1/2'
'-z, -y+1/2, -x+1/2'
'z, y+1/2, x+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, -z+1/2'
'-x+1/2, -y, z+1/2'
'x+1/2, y, -z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'x+1/2, -y, -z+1/2'
'-x+1/2, y, z+1/2'
'z+1/2, x, y+1/2'
'-z+1/2, -x, -y+1/2'
'z+1/2, -x, -y+1/2'
'-z+1/2, x, y+1/2'
'-z+1/2, -x, y+1/2'
'z+1/2, x, -y+1/2'
'-z+1/2, x, -y+1/2'
'z+1/2, -x, y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, -z, -x+1/2'
'-y+1/2, z, -x+1/2'
'y+1/2, -z, x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, z, x+1/2'
'-y+1/2, -z, x+1/2'
'y+1/2, z, -x+1/2'
'y+1/2, x, -z+1/2'
'-y+1/2, -x, z+1/2'
'-y+1/2, -x, -z+1/2'
'y+1/2, x, z+1/2'
'y+1/2, -x, z+1/2'
'-y+1/2, x, -z+1/2'
'-y+1/2, x, z+1/2'
'y+1/2, -x, -z+1/2'
'x+1/2, z, -y+1/2'
'-x+1/2, -z, y+1/2'
'-x+1/2, z, y+1/2'
'x+1/2, -z, -y+1/2'
'-x+1/2, -z, -y+1/2'
'x+1/2, z, y+1/2'
'x+1/2, -z, y+1/2'
'-x+1/2, z, -y+1/2'
'z+1/2, y, -x+1/2'
'-z+1/2, -y, x+1/2'
'z+1/2, -y, x+1/2'
'-z+1/2, y, -x+1/2'
'-z+1/2, y, x+1/2'
'z+1/2, -y, -x+1/2'
'-z+1/2, -y, -x+1/2'
'z+1/2, y, x+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, -z'
'-x+1/2, -y+1/2, z'
'x+1/2, y+1/2, -z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, z'
'z+1/2, x+1/2, y'
'-z+1/2, -x+1/2, -y'
'z+1/2, -x+1/2, -y'
'-z+1/2, x+1/2, y'
'-z+1/2, -x+1/2, y'
'z+1/2, x+1/2, -y'
'-z+1/2, x+1/2, -y'
'z+1/2, -x+1/2, y'
'y+1/2, z+1/2, x'
'-y+1/2, -z+1/2, -x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, x'
'y+1/2, -z+1/2, -x'
'-y+1/2, z+1/2, x'
'-y+1/2, -z+1/2, x'
'y+1/2, z+1/2, -x'
'y+1/2, x+1/2, -z'
'-y+1/2, -x+1/2, z'
'-y+1/2, -x+1/2, -z'
'y+1/2, x+1/2, z'
'y+1/2, -x+1/2, z'
'-y+1/2, x+1/2, -z'
'-y+1/2, x+1/2, z'
'y+1/2, -x+1/2, -z'
'x+1/2, z+1/2, -y'
'-x+1/2, -z+1/2, y'
'-x+1/2, z+1/2, y'
'x+1/2, -z+1/2, -y'
'-x+1/2, -z+1/2, -y'
'x+1/2, z+1/2, y'
'x+1/2, -z+1/2, y'
'-x+1/2, z+1/2, -y'
'z+1/2, y+1/2, -x'
'-z+1/2, -y+1/2, x'
'z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, -x'
'-z+1/2, y+1/2, x'
'z+1/2, -y+1/2, -x'
'-z+1/2, -y+1/2, -x'
'z+1/2, y+1/2, x'

loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_B_iso_or_equiv
_atom_site_type_symbol
Zr1 1.0 0.15815(11) 0.000000 0.000000 Biso 0.232000 Zr
O1 1.0 0.2415(4) 0.000000 0.1092(3) Biso 3.690000 O
C3 0.7510 0.2499(4) 0.000000 0.1849(3) Biso 3.690000 C
O2 1.0 0.0844(4) 0.0844(4) 0.0844(4) Biso 3.690000 O
Ox1 0.3270 0.2989(7) 0.1662(14) 0.2989(7) Biso 7.970000 O
Ox2 0.1930 0.5520(13) 0.5520(13) 0.415(2) Biso 7.970000 O
_database_code_depnum_ccdc_archive 'CCDC 1003941'
