# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_structure
_database_code_depnum_ccdc_archive 'CCDC 1564158'
_audit_update_record             
;
2017-07-22 deposited with the CCDC.
2017-12-12 downloaded from the CCDC.
;
_chemical_name_mineral           UiO-66-Ce-PDC
_chemical_formula_sum            'C84 Ce12 N12 O124.77'
_chemical_formula_weight         4854.69
_cell_length_a                   21.45790(23)
_cell_length_b                   21.45790(23)
_cell_length_c                   21.45790(23)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9880.11(31)
_symmetry_space_group_name_H-M   FM-3M
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_cell_setting           cubic
loop_
_symmetry_equiv_pos_as_xyz
'-x, -y, -z'
'-x, -y, z'
'-x, -z, -y'
'-x, -z, y'
'-x, z, -y'
'-x, z, y'
'-x, y, -z'
'-x, y, z'
'-y, -x, -z'
'-y, -x, z'
'-y, -z, -x'
'-y, -z, x'
'-y, z, -x'
'-y, z, x'
'-y, x, -z'
'-y, x, z'
'-z, -x, -y'
'-z, -x, y'
'-z, -y, -x'
'-z, -y, x'
'-z, y, -x'
'-z, y, x'
'-z, x, -y'
'-z, x, y'
'z, -x, -y'
'z, -x, y'
'z, -y, -x'
'z, -y, x'
'z, y, -x'
'z, y, x'
'z, x, -y'
'z, x, y'
'y, -x, -z'
'y, -x, z'
'y, -z, -x'
'y, -z, x'
'y, z, -x'
'y, z, x'
'y, x, -z'
'y, x, z'
'x, -y, -z'
'x, -y, z'
'x, -z, -y'
'x, -z, y'
'x, z, -y'
'x, z, y'
'x, y, -z'
'x, y, z'
'-x+1/2, -y+1/2, -z'
'-x+1/2, -y+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, y+1/2, -z'
'-x+1/2, y+1/2, z'
'-y+1/2, -x+1/2, -z'
'-y+1/2, -x+1/2, z'
'-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'
'-z+1/2, -x+1/2, -y'
'-z+1/2, -x+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, 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, -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, -y'
'z+1/2, x+1/2, y'
'y+1/2, -x+1/2, -z'
'y+1/2, -x+1/2, z'
'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'
'x+1/2, -y+1/2, -z'
'x+1/2, -y+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, y+1/2, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y, -z+1/2'
'-x+1/2, -y, 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, y, -z+1/2'
'-x+1/2, y, z+1/2'
'-y+1/2, -x, -z+1/2'
'-y+1/2, -x, z+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'
'-z+1/2, -x, -y+1/2'
'-z+1/2, -x, 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, 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, -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, -y+1/2'
'z+1/2, x, y+1/2'
'y+1/2, -x, -z+1/2'
'y+1/2, -x, z+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'
'x+1/2, -y, -z+1/2'
'x+1/2, -y, 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, y, -z+1/2'
'x+1/2, y, z+1/2'
'-x, -y+1/2, -z+1/2'
'-x, -y+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, y+1/2, -z+1/2'
'-x, y+1/2, z+1/2'
'-y, -x+1/2, -z+1/2'
'-y, -x+1/2, z+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'
'-z, -x+1/2, -y+1/2'
'-z, -x+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, 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, -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, -y+1/2'
'z, x+1/2, y+1/2'
'y, -x+1/2, -z+1/2'
'y, -x+1/2, z+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'
'x, -y+1/2, -z+1/2'
'x, -y+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, y+1/2, -z+1/2'
'x, y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Ce1 Ce 0.12533(15) 0 0 1 0.50(11)
O1 O 0.17900(47) 0 0.10177(38) 1 0.50(34)
O2 O 0.05910(46) -0.05910(46) -0.05910(46) 1 0.50(34)
C1 C 0.15644(48) 0 0.15644(48) 1 3.79(67)
C2 C 0.20508(47) 0 0.20508(47) 1 3.79(67)
C3 C 0.26782(40) 0 0.18625(38) 0.75 3.79(67)
N3 N 0.26782(40) 0 0.18625(38) 0.25 3.79(67)
Ow1 O 0.35164(91) 0.64836(91) 0.85164(91) 0.372(29) 8.0(10)
Ow2 O 0.66608(55) 0.33392(55) 0.66608(55) 0.945(30) 8.0(10)
Ow3 O 0.22810(78) 0.1730(15) 0.22810(78) 0.2500(82) 8.0(10)
Ow4 O 0.606(14) 0.399(15) 0.5625(16) 0.1660(54) 8.0(10)
Ow5 O 0.2078(18) 0 0.5 1.000(35) 8.0(10)
Ow6 O 0.5911(17) 0 0 0.644(23) 8.0(10)

_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'STOE Stadi P Cu Ka1'
_diffrn_radiation_wavelength     1.540598
_refine_special_details          'Structure determined from PXRD data.'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_structure_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1564159'
_audit_update_record             
;
2017-07-22 deposited with the CCDC.
2017-12-12 downloaded from the CCDC.
;
_chemical_name_mineral           UiO-66-Hf-PDC
_chemical_formula_sum            'C111.36 Hf24 N15.36 O226.28'
_chemical_formula_weight         9456.87
_cell_length_a                   20.58476(87)
_cell_length_b                   20.58476(87)
_cell_length_c                   20.58476(87)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8722.4(11)
_symmetry_space_group_name_H-M   FM-3M
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_cell_setting           cubic
loop_
_symmetry_equiv_pos_as_xyz
'-x, -y, -z'
'-x, -y, z'
'-x, -z, -y'
'-x, -z, y'
'-x, z, -y'
'-x, z, y'
'-x, y, -z'
'-x, y, z'
'-y, -x, -z'
'-y, -x, z'
'-y, -z, -x'
'-y, -z, x'
'-y, z, -x'
'-y, z, x'
'-y, x, -z'
'-y, x, z'
'-z, -x, -y'
'-z, -x, y'
'-z, -y, -x'
'-z, -y, x'
'-z, y, -x'
'-z, y, x'
'-z, x, -y'
'-z, x, y'
'z, -x, -y'
'z, -x, y'
'z, -y, -x'
'z, -y, x'
'z, y, -x'
'z, y, x'
'z, x, -y'
'z, x, y'
'y, -x, -z'
'y, -x, z'
'y, -z, -x'
'y, -z, x'
'y, z, -x'
'y, z, x'
'y, x, -z'
'y, x, z'
'x, -y, -z'
'x, -y, z'
'x, -z, -y'
'x, -z, y'
'x, z, -y'
'x, z, y'
'x, y, -z'
'x, y, z'
'-x+1/2, -y+1/2, -z'
'-x+1/2, -y+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, y+1/2, -z'
'-x+1/2, y+1/2, z'
'-y+1/2, -x+1/2, -z'
'-y+1/2, -x+1/2, z'
'-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'
'-z+1/2, -x+1/2, -y'
'-z+1/2, -x+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, 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, -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, -y'
'z+1/2, x+1/2, y'
'y+1/2, -x+1/2, -z'
'y+1/2, -x+1/2, z'
'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'
'x+1/2, -y+1/2, -z'
'x+1/2, -y+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, y+1/2, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y, -z+1/2'
'-x+1/2, -y, 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, y, -z+1/2'
'-x+1/2, y, z+1/2'
'-y+1/2, -x, -z+1/2'
'-y+1/2, -x, z+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'
'-z+1/2, -x, -y+1/2'
'-z+1/2, -x, 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, 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, -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, -y+1/2'
'z+1/2, x, y+1/2'
'y+1/2, -x, -z+1/2'
'y+1/2, -x, z+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'
'x+1/2, -y, -z+1/2'
'x+1/2, -y, 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, y, -z+1/2'
'x+1/2, y, z+1/2'
'-x, -y+1/2, -z+1/2'
'-x, -y+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, y+1/2, -z+1/2'
'-x, y+1/2, z+1/2'
'-y, -x+1/2, -z+1/2'
'-y, -x+1/2, z+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'
'-z, -x+1/2, -y+1/2'
'-z, -x+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, 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, -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, -y+1/2'
'z, x+1/2, y+1/2'
'y, -x+1/2, -z+1/2'
'y, -x+1/2, z+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'
'x, -y+1/2, -z+1/2'
'x, -y+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, y+1/2, -z+1/2'
'x, y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Hf1 Hf 0.12059(19) 0 0 1 0.72(11)
O1 O 0.17311(57) 0 0.09587(45) 1 0.72(11)
O2 O 0.05729(64) -0.05729(64) -0.05729(64) 1 0.72(11)
C1 C 0.15425(83) 0 0.15425(83) 0.66 0.72(11)
C2 C 0.20485(79) 0 0.20485(79) 0.66 0.72(11)
C3 C 0.26888(69) 0 0.18377(72) 0.5 0.72(11)
N3 N 0.26888(69) 0 0.18377(72) 0.16 0.72(11)
Ow1 O 0.6492(23) 0.3231(14) 0.3231(14) 0.330(14) 0.72(11)
Ow2 O 0.17002(67) 0.82998(67) 0.82998(67) 0.987(27) 0.72(11)
Ow4 O 0 0.7404(31) 0.5 0.459(45) 0.72(11)
Ow3 O 0.3863(24) 0.5688(17) 0.5 0.2500(91) 0.72(11)


_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'STOE Stadi P Cu Ka1'
_diffrn_radiation_wavelength     1.540598
_refine_special_details          'Structure determined from PXRD data.'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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#######################################################################

data_structure_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1564160'
_audit_update_record             
;
2017-07-22 deposited with the CCDC.
2017-12-12 downloaded from the CCDC.
;
_chemical_name_mineral           UiO-66-Zr-PDC
_chemical_formula_sum            'C79.98 O128.61 Zr12'
_chemical_formula_weight         4113.05
_cell_length_a                   20.68190(11)
_cell_length_b                   20.68190(11)
_cell_length_c                   20.68190(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8846.50(14)
_symmetry_space_group_name_H-M   FM-3M
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_cell_setting           cubic
loop_
_symmetry_equiv_pos_as_xyz
'-x, -y, -z'
'-x, -y, z'
'-x, -z, -y'
'-x, -z, y'
'-x, z, -y'
'-x, z, y'
'-x, y, -z'
'-x, y, z'
'-y, -x, -z'
'-y, -x, z'
'-y, -z, -x'
'-y, -z, x'
'-y, z, -x'
'-y, z, x'
'-y, x, -z'
'-y, x, z'
'-z, -x, -y'
'-z, -x, y'
'-z, -y, -x'
'-z, -y, x'
'-z, y, -x'
'-z, y, x'
'-z, x, -y'
'-z, x, y'
'z, -x, -y'
'z, -x, y'
'z, -y, -x'
'z, -y, x'
'z, y, -x'
'z, y, x'
'z, x, -y'
'z, x, y'
'y, -x, -z'
'y, -x, z'
'y, -z, -x'
'y, -z, x'
'y, z, -x'
'y, z, x'
'y, x, -z'
'y, x, z'
'x, -y, -z'
'x, -y, z'
'x, -z, -y'
'x, -z, y'
'x, z, -y'
'x, z, y'
'x, y, -z'
'x, y, z'
'-x+1/2, -y+1/2, -z'
'-x+1/2, -y+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, y+1/2, -z'
'-x+1/2, y+1/2, z'
'-y+1/2, -x+1/2, -z'
'-y+1/2, -x+1/2, z'
'-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'
'-z+1/2, -x+1/2, -y'
'-z+1/2, -x+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, 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, -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, -y'
'z+1/2, x+1/2, y'
'y+1/2, -x+1/2, -z'
'y+1/2, -x+1/2, z'
'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'
'x+1/2, -y+1/2, -z'
'x+1/2, -y+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, y+1/2, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y, -z+1/2'
'-x+1/2, -y, 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, y, -z+1/2'
'-x+1/2, y, z+1/2'
'-y+1/2, -x, -z+1/2'
'-y+1/2, -x, z+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'
'-z+1/2, -x, -y+1/2'
'-z+1/2, -x, 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, 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, -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, -y+1/2'
'z+1/2, x, y+1/2'
'y+1/2, -x, -z+1/2'
'y+1/2, -x, z+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'
'x+1/2, -y, -z+1/2'
'x+1/2, -y, 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, y, -z+1/2'
'x+1/2, y, z+1/2'
'-x, -y+1/2, -z+1/2'
'-x, -y+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, y+1/2, -z+1/2'
'-x, y+1/2, z+1/2'
'-y, -x+1/2, -z+1/2'
'-y, -x+1/2, z+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'
'-z, -x+1/2, -y+1/2'
'-z, -x+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, 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, -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, -y+1/2'
'z, x+1/2, y+1/2'
'y, -x+1/2, -z+1/2'
'y, -x+1/2, z+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'
'x, -y+1/2, -z+1/2'
'x, -y+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, y+1/2, -z+1/2'
'x, y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Zr1 Zr 0.119502(70) 0 0 1 0.500(47)
O1 O 0.17635(18) 0 0.09327(12) 1 1.36(11)
O2 O 0.05861(19) -0.05861(19) -0.05861(19) 1 1.36(11)
C1 C 0.14867(20) 0 0.14867(20) 0.8333 6.93(32)
C2 C 0.20059(24) 0 0.20059(24) 0.8333 6.93(32)
C3 C 0.26620(22) 0 0.18659(20) 0.625 6.93(32)
N3 C 0.26620(22) 0 0.18659(20) 0.208 6.93(32)
Ow1 O 0.70003(51) 0.34954(32) 0.34954(32) 0.3293(50) 8.00(40)
Ow2 O 0.15965(30) 0.84035(30) 0.84035(30) 0.992(13) 8.00(40)
Ow3 O 0.41597(62) 0.08403(62) 0.8492(13) 0.2500(74) 8.00(40)
Ow4 O 0.4574(12) 0.41266(91) 0.41266(91) 0.1764(61) 8.00(40)
Ow5 O 0.66565(80) 0 0 0.639(12) 8.00(40)
Ow6 O 0.3229(12) 0.25 0.75 0.2000(60) 8.00(40)

_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'STOE Stadi P Cu Ka1'
_diffrn_radiation_wavelength     1.540598
_refine_special_details          'Structure determined from PXRD data.'
