# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_DUT67_desolvated
_database_code_depnum_ccdc_archive 'CCDC 1891266'
loop_
_audit_author_name
_audit_author_address
'Volodymyr Bon'
;Technische Universitaet Dresden
Germany
;
_audit_update_record             
;
2019-01-16 deposited with the CCDC.	2019-04-24 downloaded from the CCDC.
;
_audit_creation_date             2018-04-30
_audit_creation_method           'Materials Studio'
_symmetry_space_group_name_H-M   FM-3M
_symmetry_Int_Tables_number      225
_symmetry_cell_setting           cubic
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,-z
x,-y,-z
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,x,-z
-y,-x,-z
y,-x,z
-y,x,z
x,z,-y
-x,z,y
-x,-z,-y
x,-z,y
z,y,-x
z,-y,x
-z,y,x
-z,-y,-x
-x,-y,-z
x,y,-z
x,-y,z
-x,y,z
-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,-x,z
y,x,z
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y,-x,-z
-x,-z,y
x,-z,-y
x,z,y
-x,z,-y
-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
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,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
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,-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
-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
-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
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
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
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
-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
-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
-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
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
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
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
-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
-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
-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
_cell_length_a                   38.9952
_cell_length_b                   38.9952
_cell_length_c                   38.9952
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
C2 C 0.22603 0.12855 0.08404 0.05000 Uiso 1.00
C1 C 0.23357 0.15705 0.06083 0.05000 Uiso 1.00
O4 O 0.21179 0.16455 0.03640 0.05000 Uiso 1.00
O3 O 0.17414 0.26146 0.06714 0.05000 Uiso 1.00
C3 C 0.19785 0.10718 0.08211 0.05000 Uiso 1.00
H3 H 0.17761 0.10996 0.06346 0.05000 Uiso 1.00
H5 H 0.15093 0.51878 0.12410 0.05000 Uiso 0.75
H7 H 0.22330 0.33738 0.25013 0.05000 Uiso 0.75
C4 C 0.32867 0.50000 0.32867 0.05000 Uiso 1.00
C5 C 0.14433 0.50000 0.14433 0.05000 Uiso 1.00
C6 C 0.25000 0.61479 0.25000 0.05000 Uiso 1.00
C7 C 0.25000 0.65297 0.25000 0.05000 Uiso 1.00
H1 H 0.17181 0.50000 0.23651 0.05000 Uiso 0.50
H2 H 0.28159 0.56475 0.21841 0.05000 Uiso 0.50
Zr2 Zr 0.21931 0.28069 0.04459 0.05000 Uiso 1.00
O5 O 0.18204 0.31796 0.02953 0.05000 Uiso 1.00
O6 O 0.22909 0.27091 0.09962 0.05000 Uiso 1.00
Zr1 Zr 0.20673 0.20673 0.00000 0.05000 Uiso 1.00
S1 S 0.25291 0.11736 0.11736 0.05000 Uiso 1.00
O2 O 0.22848 0.22848 0.04396 0.05000 Uiso 1.00
O1 O 0.24060 0.30326 0.00000 0.05000 Uiso 1.00
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_ccdc_geom_bond_type
C2 S1 1.726 . S
C2 C3 1.381 . D
C2 C1 1.463 . S
C1 O4 1.309 . A
C1 O3 1.299 38 A
O4 Zr1 2.182 . S
O3 Zr2 2.107 . S
O3 C1 1.299 38 A
C3 H3 1.079 . S
C3 C3 1.382 43 S
H5 C5 1.107 . S
H7 C7 1.107 22_565 S
C4 O5 1.295 84 A
C4 O5 1.295 59 A
C4 C5 1.489 99 S
C5 C4 1.489 99 S
C5 H5 1.107 48 S
C5 H5 1.107 27_565 S
C5 H5 1.107 22_565 S
C6 O6 1.296 65 A
C6 O6 1.296 84 A
C6 C7 1.489 . S
C7 H7 1.107 121_565 S
C7 H7 1.107 120_565 S
C7 H7 1.107 27_565 S
C7 H7 1.107 22_565 S
H1 O1 0.985 156 S
H2 O2 0.983 162 S
Zr2 O3 2.107 181 S
Zr2 O2 2.067 . S
Zr2 O2 2.067 146 S
Zr2 O1 2.118 . S
Zr2 O1 2.118 158 S
Zr2 O5 2.137 . S
Zr2 O6 2.213 . S
O5 C4 1.295 104 A
O6 C6 1.296 68_554 A
Zr1 O4 2.182 13 S
Zr1 O4 2.182 26 S
Zr1 O4 2.182 38 S
Zr1 O2 2.092 . S
Zr1 O2 2.092 13 S
Zr1 O1 2.091 158 S
Zr1 O1 2.091 146 S
S1 C2 1.726 43 S
O2 Zr2 2.067 38 S
O2 H2 0.983 80_554 S
O1 Zr2 2.118 26 S
O1 H1 0.985 54 S
O1 Zr1 2.091 146 S
_chemical_name_systematic        DUT-67_desolvated
_exptl_crystal_colour            colorless
_exptl_crystal_description       cubic
####################################################################### 
# 
# 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_DUT67_loading1
_database_code_depnum_ccdc_archive 'CCDC 1891267'
loop_
_audit_author_name
_audit_author_address
'Volodymyr Bon'
;Technische Universitaet Dresden
Germany
;
_audit_update_record             
;
2019-01-16 deposited with the CCDC.	2019-04-24 downloaded from the CCDC.
;
_audit_creation_date             2018-05-11
_audit_creation_method           'Materials Studio'
_symmetry_space_group_name_H-M   FM-3M
_symmetry_Int_Tables_number      225
_symmetry_cell_setting           cubic
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,-z
x,-y,-z
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,x,-z
-y,-x,-z
y,-x,z
-y,x,z
x,z,-y
-x,z,y
-x,-z,-y
x,-z,y
z,y,-x
z,-y,x
-z,y,x
-z,-y,-x
-x,-y,-z
x,y,-z
x,-y,z
-x,y,z
-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,-x,z
y,x,z
-y,x,-z
y,-x,-z
-x,-z,y
x,-z,-y
x,z,y
-x,z,-y
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-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
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,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
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,-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
-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
-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
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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
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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,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
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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
-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
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-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
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y+1/2,z,-x+1/2
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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
-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
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
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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
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
-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
-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
-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
_cell_length_a                   38.9621
_cell_length_b                   38.9621
_cell_length_c                   38.9621
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
C1 C 0.22603 0.12855 0.08404 0.05000 Uiso 1.00
C2 C 0.23357 0.15705 0.06083 0.05000 Uiso 1.00
O3 O 0.21179 0.16455 0.03640 0.05000 Uiso 1.00
O4 O 0.17414 0.26146 0.06714 0.05000 Uiso 1.00
C5 C 0.19785 0.10718 0.08211 0.05000 Uiso 1.00
H6 H 0.17761 0.10996 0.06346 0.05000 Uiso 1.00
H7 H 0.15093 0.51878 0.12410 0.05000 Uiso 0.75
H8 H 0.22330 0.33738 0.25013 0.05000 Uiso 0.75
O9 O -0.63099 0.16534 -0.21901 0.03000 Uiso 0.23
H10 H -0.62501 0.15269 -0.19779 0.03000 Uiso 0.23
H11 H -0.64479 0.18512 -0.21097 0.03000 Uiso 0.23
O12 O 0.34455 0.22861 -0.03157 0.03000 Uiso 0.39
H13 H 0.32583 0.22793 -0.01439 0.03000 Uiso 0.39
H14 H 0.35824 0.20771 -0.02690 0.03000 Uiso 0.39
C15 C 0.32867 0.50000 0.32867 0.05000 Uiso 1.00
C16 C 0.14433 0.50000 0.14433 0.05000 Uiso 1.00
C17 C 0.25000 0.61479 0.25000 0.05000 Uiso 1.00
C18 C 0.25000 0.65297 0.25000 0.05000 Uiso 1.00
H19 H 0.17181 0.50000 0.23651 0.05000 Uiso 0.50
H20 H 0.28159 0.56475 0.21841 0.05000 Uiso 0.50
Zr21 Zr 0.21931 0.28069 0.04459 0.05000 Uiso 1.00
O22 O 0.18204 0.31796 0.02953 0.05000 Uiso 1.00
O23 O 0.22909 0.27091 0.09962 0.05000 Uiso 1.00
Zr24 Zr 0.20673 0.20673 0.00000 0.05000 Uiso 1.00
S25 S 0.25291 0.11736 0.11736 0.05000 Uiso 1.00
O26 O 0.22848 0.22848 0.04396 0.05000 Uiso 1.00
O27 O 0.24060 0.30326 0.00000 0.05000 Uiso 1.00
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_ccdc_geom_bond_type
C1 S25 1.724 . S
C1 C5 1.380 . D
C1 C2 1.462 . S
C2 O3 1.308 . A
C2 O4 1.298 38 A
O3 Zr24 2.180 . S
O4 Zr21 2.105 . S
O4 C2 1.298 38 A
C5 H6 1.078 . S
C5 C5 1.381 43 S
H7 C16 1.106 . S
H8 C18 1.106 22_565 S
O9 H10 0.991 . S
O9 H11 0.991 . S
O12 H13 0.990 . S
O12 H14 0.990 . S
C15 O22 1.293 84 A
C15 O22 1.293 59 A
C15 C16 1.487 99 S
C16 C15 1.487 99 S
C16 H7 1.106 48 S
C16 H7 1.106 27_565 S
C16 H7 1.106 22_565 S
C17 O23 1.295 65 A
C17 O23 1.295 84 A
C17 C18 1.488 . S
C18 H8 1.106 121_565 S
C18 H8 1.106 120_565 S
C18 H8 1.106 27_565 S
C18 H8 1.106 22_565 S
H19 O27 0.984 156 S
H20 O26 0.982 162 S
Zr21 O4 2.105 181 S
Zr21 O26 2.066 . S
Zr21 O26 2.066 146 S
Zr21 O27 2.117 . S
Zr21 O27 2.117 158 S
Zr21 O22 2.135 . S
Zr21 O23 2.211 . S
O22 C15 1.293 104 A
O23 C17 1.295 68_554 A
Zr24 O3 2.180 13 S
Zr24 O3 2.180 26 S
Zr24 O3 2.180 38 S
Zr24 O26 2.091 . S
Zr24 O26 2.091 13 S
Zr24 O27 2.089 158 S
Zr24 O27 2.089 146 S
S25 C1 1.724 43 S
O26 Zr21 2.066 38 S
O26 H20 0.982 80_554 S
O27 Zr21 2.117 26 S
O27 H19 0.984 54 S
O27 Zr24 2.089 146 S
_chemical_name_systematic        DUT-67_D2O_loading1
_exptl_crystal_colour            colorless
_exptl_crystal_description       cubic
####################################################################### 
# 
# 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_DUT67_beladung3\(2)
_database_code_depnum_ccdc_archive 'CCDC 1891269'
loop_
_audit_author_name
_audit_author_address
'Volodymyr Bon'
;Technische Universitaet Dresden
Germany
;
_audit_update_record             
;
2019-01-16 deposited with the CCDC.	2019-04-24 downloaded from the CCDC.
;
_audit_creation_date             2018-05-11
_audit_creation_method           'Materials Studio'
_symmetry_space_group_name_H-M   FM-3M
_symmetry_Int_Tables_number      225
_symmetry_cell_setting           cubic
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,-z
x,-y,-z
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,x,-z
-y,-x,-z
y,-x,z
-y,x,z
x,z,-y
-x,z,y
-x,-z,-y
x,-z,y
z,y,-x
z,-y,x
-z,y,x
-z,-y,-x
-x,-y,-z
x,y,-z
x,-y,z
-x,y,z
-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,-x,z
y,x,z
-y,x,-z
y,-x,-z
-x,-z,y
x,-z,-y
x,z,y
-x,z,-y
-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
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,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
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,-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
-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
-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
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
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
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
-x+1/2,-y,-z+1/2
x+1/2,y,-z+1/2
x+1/2,-y,z+1/2
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z+1/2,x,-y+1/2
z+1/2,-x,y+1/2
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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
-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
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
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
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
-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
-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
-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
_cell_length_a                   38.8181
_cell_length_b                   38.8181
_cell_length_c                   38.8181
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
C1 C 0.22603 0.12855 0.08404 0.05000 Uiso 1.00
C2 C 0.23357 0.15705 0.06083 0.05000 Uiso 1.00
O3 O 0.21179 0.16455 0.03640 0.05000 Uiso 1.00
O4 O 0.17414 0.26146 0.06714 0.05000 Uiso 1.00
C5 C 0.19785 0.10718 0.08211 0.05000 Uiso 1.00
H6 H 0.17761 0.10996 0.06346 0.05000 Uiso 1.00
H7 H 0.15093 0.51878 0.12410 0.05000 Uiso 0.75
H8 H 0.22330 0.33738 0.25013 0.05000 Uiso 0.75
O9 O -0.58357 0.37853 0.07053 0.05000 Uiso 0.22
H10 H -0.58455 0.41240 0.06741 0.05000 Uiso 0.22
H11 H -0.57648 0.37455 0.09462 0.05000 Uiso 0.22
O12 O 0.31343 0.21150 -0.38372 0.05000 Uiso 0.65
H13 H 0.31255 0.25880 -0.40780 0.05000 Uiso 0.65
H14 H 0.30947 0.21678 -0.35917 0.05000 Uiso 0.65
O15 O 0.03486 0.13603 0.13602 0.05000 Uiso 0.34
H16 H 0.03958 0.15370 0.15367 0.05000 Uiso 0.34
H17 H 0.05786 0.12833 0.12839 0.05000 Uiso 0.34
O18 O 0.01933 0.65442 -0.27575 0.05000 Uiso 0.45
H19 H 0.02541 0.63295 -0.28793 0.05000 Uiso 0.45
H20 H -0.00082 0.66342 -0.28837 0.05000 Uiso 0.45
O21 O 0.50871 0.03553 0.61721 0.05000 Uiso 0.32
H22 H 0.50289 0.03358 0.64189 0.05000 Uiso 0.32
H23 H 0.51143 0.06049 0.61326 0.05000 Uiso 0.32
O24 O 0.63408 0.81525 0.59223 0.05000 Uiso 0.35
H25 H 0.61177 0.82176 0.58191 0.05000 Uiso 0.35
H26 H 0.64854 0.80855 0.57243 0.05000 Uiso 0.35
O27 O 0.25956 0.66896 0.29692 0.05000 Uiso 0.55
H28 H 0.24040 0.65318 0.30241 0.05000 Uiso 0.55
H29 H 0.26956 0.67494 0.31951 0.05000 Uiso 0.55
O30 O 0.46621 1.03753 0.55324 0.05000 Uiso 0.28
H31 H 0.44386 1.03123 0.56358 0.05000 Uiso 0.28
H32 H 0.46908 1.06217 0.55879 0.05000 Uiso 0.28
O33 O 0.25413 0.57736 0.48229 0.05000 Uiso 0.71
H34 H 0.25337 0.60142 0.47410 0.05000 Uiso 0.71
H35 H 0.22980 0.57001 0.48273 0.05000 Uiso 0.71
C36 C 0.32867 0.50000 0.32867 0.05000 Uiso 1.00
C37 C 0.14433 0.50000 0.14433 0.05000 Uiso 1.00
C38 C 0.25000 0.61479 0.25000 0.05000 Uiso 1.00
C39 C 0.25000 0.65297 0.25000 0.05000 Uiso 1.00
H40 H 0.17181 0.50000 0.23651 0.05000 Uiso 0.50
H41 H 0.28159 0.56475 0.21841 0.05000 Uiso 0.50
Zr42 Zr 0.21931 0.28069 0.04459 0.05000 Uiso 1.00
O43 O 0.18204 0.31796 0.02953 0.05000 Uiso 1.00
O44 O 0.22909 0.27091 0.09962 0.05000 Uiso 1.00
Zr45 Zr 0.20673 0.20673 0.00000 0.05000 Uiso 1.00
S46 S 0.25291 0.11736 0.11736 0.05000 Uiso 1.00
O47 O 0.22848 0.22848 0.04396 0.05000 Uiso 1.00
O48 O 0.24060 0.30326 0.00000 0.05000 Uiso 1.00
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_ccdc_geom_bond_type
C1 S46 1.718 . S
C1 C5 1.375 . D
C1 C2 1.456 . S
C2 O3 1.303 . A
C2 O4 1.293 38 A
O3 Zr45 2.172 . S
O4 Zr42 2.097 . S
O4 C2 1.293 38 A
C5 H6 1.074 . S
C5 C5 1.376 43 S
H7 C37 1.102 . S
H8 C39 1.102 22_565 S
O9 H10 1.321 . S
O9 H11 0.987 . S
O12 H13 2.061 . S
O12 H14 0.987 . S
O15 H16 0.987 . S
O15 H17 0.987 . S
O18 H19 0.987 . S
O18 H20 0.987 . S
O21 H22 0.987 . S
O21 H23 0.987 . S
O24 H25 0.987 . S
O24 H26 0.987 . S
O27 H28 0.987 . S
O27 H29 0.987 . S
O30 H31 0.987 . S
O30 H32 0.987 . S
O33 H34 0.987 . S
O33 H35 0.987 . S
C36 O43 1.289 84 A
C36 O43 1.289 59 A
C36 C37 1.482 99 S
C37 C36 1.482 99 S
C37 H7 1.102 48 S
C37 H7 1.102 27_565 S
C37 H7 1.102 22_565 S
C38 O44 1.290 65 A
C38 O44 1.290 84 A
C38 C39 1.482 . S
C39 H8 1.102 121_565 S
C39 H8 1.102 120_565 S
C39 H8 1.102 27_565 S
C39 H8 1.102 22_565 S
H40 O48 0.981 156 S
H41 O47 0.978 162 S
Zr42 O4 2.097 181 S
Zr42 O47 2.058 . S
Zr42 O47 2.058 146 S
Zr42 O48 2.109 . S
Zr42 O48 2.109 158 S
Zr42 O43 2.127 . S
Zr42 O44 2.203 . S
O43 C36 1.289 104 A
O44 C38 1.290 68_554 A
Zr45 O3 2.172 13 S
Zr45 O3 2.172 26 S
Zr45 O3 2.172 38 S
Zr45 O47 2.083 . S
Zr45 O47 2.083 13 S
Zr45 O48 2.081 158 S
Zr45 O48 2.081 146 S
S46 C1 1.718 43 S
O47 Zr42 2.058 38 S
O47 H41 0.978 80_554 S
O48 Zr42 2.109 26 S
O48 H40 0.981 54 S
O48 Zr45 2.081 146 S
_chemical_name_systematic        DUT-67-loading3
_exptl_crystal_colour            colorless
_exptl_crystal_description       cubic
####################################################################### 
# 
# 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_DUT67_loading2
_database_code_depnum_ccdc_archive 'CCDC 1891268'
loop_
_audit_author_name
_audit_author_address
'Volodymyr Bon'
;Technische Universitaet Dresden
Germany
;
_audit_update_record             
;
2019-01-16 deposited with the CCDC.	2019-04-24 downloaded from the CCDC.
;
_audit_creation_date             2018-05-02
_audit_creation_method           'Materials Studio'
_symmetry_space_group_name_H-M   FM-3M
_symmetry_Int_Tables_number      225
_symmetry_cell_setting           cubic
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,-z
x,-y,-z
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,x,-z
-y,-x,-z
y,-x,z
-y,x,z
x,z,-y
-x,z,y
-x,-z,-y
x,-z,y
z,y,-x
z,-y,x
-z,y,x
-z,-y,-x
-x,-y,-z
x,y,-z
x,-y,z
-x,y,z
-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,-x,z
y,x,z
-y,x,-z
y,-x,-z
-x,-z,y
x,-z,-y
x,z,y
-x,z,-y
-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
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,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
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,-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
-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
-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
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
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
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
-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
-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
-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
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
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
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
-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
-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
-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
_cell_length_a                   38.8761
_cell_length_b                   38.8761
_cell_length_c                   38.8761
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
C1 C 0.22603 0.12855 0.08404 0.05000 Uiso 1.00
C2 C 0.23357 0.15705 0.06083 0.05000 Uiso 1.00
O3 O 0.21179 0.16455 0.03640 0.05000 Uiso 1.00
O4 O 0.17414 0.26146 0.06714 0.05000 Uiso 1.00
C5 C 0.19785 0.10718 0.08211 0.05000 Uiso 1.00
H6 H 0.17761 0.10996 0.06346 0.05000 Uiso 1.00
H7 H 0.15093 0.51878 0.12410 0.05000 Uiso 0.75
H8 H 0.22330 0.33738 0.25013 0.05000 Uiso 0.75
O9 O -0.78120 0.31678 -0.12102 0.05000 Uiso 0.62
H10 H -0.79112 0.33866 -0.11271 0.05000 Uiso 0.62
H11 H -0.78781 0.31569 -0.14554 0.05000 Uiso 0.62
O12 O 0.31194 0.27527 -0.27968 0.05000 Uiso 0.30
H13 H 0.33160 0.25924 -0.27818 0.05000 Uiso 0.30
H14 H 0.29340 0.26385 -0.26657 0.05000 Uiso 0.30
O15 O 0.14499 0.20237 0.19981 0.05000 Uiso 0.25
H16 H 0.15058 0.22717 0.19999 0.05000 Uiso 0.25
H17 H 0.16395 0.19146 0.21277 0.05000 Uiso 0.25
O18 O 0.33140 0.49313 -0.24714 0.05000 Uiso 0.55
H19 H 0.32482 0.49675 -0.27143 0.05000 Uiso 0.55
H20 H 0.35635 0.48835 -0.24794 0.05000 Uiso 0.55
O21 O 0.64510 0.12337 0.50851 0.05000 Uiso 0.37
H22 H 0.66550 0.13810 0.50488 0.05000 Uiso 0.37
H23 H 0.65428 0.10237 0.51952 0.05000 Uiso 0.37
C24 C 0.32867 0.50000 0.32867 0.05000 Uiso 1.00
C25 C 0.14433 0.50000 0.14433 0.05000 Uiso 1.00
C26 C 0.25000 0.61479 0.25000 0.05000 Uiso 1.00
C27 C 0.25000 0.65297 0.25000 0.05000 Uiso 1.00
H28 H 0.17181 0.50000 0.23651 0.05000 Uiso 0.50
H29 H 0.28159 0.56475 0.21841 0.05000 Uiso 0.50
Zr30 Zr 0.21931 0.28069 0.04459 0.05000 Uiso 1.00
O31 O 0.18204 0.31796 0.02953 0.05000 Uiso 1.00
O32 O 0.22909 0.27091 0.09962 0.05000 Uiso 1.00
Zr33 Zr 0.20673 0.20673 0.00000 0.05000 Uiso 1.00
S34 S 0.25291 0.11736 0.11736 0.05000 Uiso 1.00
O35 O 0.22848 0.22848 0.04396 0.05000 Uiso 1.00
O36 O 0.24060 0.30326 0.00000 0.05000 Uiso 1.00
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_ccdc_geom_bond_type
C1 S34 1.720 . S
C1 C5 1.377 . D
C1 C2 1.459 . S
C2 O3 1.305 . A
C2 O4 1.295 38 A
O3 Zr33 2.175 . S
O4 Zr30 2.100 . S
O4 C2 1.295 38 A
C5 H6 1.076 . S
C5 C5 1.378 43 S
H7 C25 1.104 . S
H8 C27 1.104 22_565 S
O9 H10 0.988 . S
O9 H11 0.988 . S
O12 H13 0.988 . S
O12 H14 0.988 . S
O15 H16 0.988 . S
O15 H17 0.988 . S
O18 H19 0.988 . S
O18 H20 0.988 . S
O21 H22 0.988 . S
O21 H23 0.988 . S
C24 O31 1.291 84 A
C24 O31 1.291 59 A
C24 C25 1.484 99 S
C25 C24 1.484 99 S
C25 H7 1.104 48 S
C25 H7 1.104 27_565 S
C25 H7 1.104 22_565 S
C26 O32 1.292 65 A
C26 O32 1.292 84 A
C26 C27 1.485 . S
C27 H8 1.104 121_565 S
C27 H8 1.104 120_565 S
C27 H8 1.104 27_565 S
C27 H8 1.104 22_565 S
H28 O36 0.982 156 S
H29 O35 0.980 162 S
Zr30 O4 2.100 181 S
Zr30 O35 2.061 . S
Zr30 O35 2.061 146 S
Zr30 O36 2.112 . S
Zr30 O36 2.112 158 S
Zr30 O31 2.131 . S
Zr30 O32 2.206 . S
O31 C24 1.291 104 A
O32 C26 1.292 68_554 A
Zr33 O3 2.175 13 S
Zr33 O3 2.175 26 S
Zr33 O3 2.175 38 S
Zr33 O35 2.086 . S
Zr33 O35 2.086 13 S
Zr33 O36 2.084 158 S
Zr33 O36 2.084 146 S
S34 C1 1.720 43 S
O35 Zr30 2.061 38 S
O35 H29 0.980 80_554 S
O36 Zr30 2.112 26 S
O36 H28 0.982 54 S
O36 Zr33 2.084 146 S
_chemical_name_systematic        DUT-67_D2O_loading2
_exptl_crystal_colour            colorless
_exptl_crystal_description       cubic
