#------------------------------------------------------------------------------
#$Date: 2018-08-07 14:09:05 +0300 (Tue, 07 Aug 2018) $
#$Revision: 209432 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/93/7119387.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7119387
loop_
_publ_author_name
'Naeem, Ayesha'
'Ting, Valeska P.'
'Hintermair, Ulrich'
'Tian, Mi'
'Telford, Richard'
'Halim, Saaiba'
'Nowell, Harriott'
'Hołyńska, Małgorzata'
'Teat, Simon J.'
'Scowen, Ian J.'
'Nayak, Sanjit'
_publ_section_title
;
 Mixed-linker approach in designing porous zirconium-based metal--organic
 frameworks with high hydrogen storage capacity
;
_journal_issue                   50
_journal_name_full               'Chemical Communications'
_journal_page_first              7826
_journal_page_last               7829
_journal_paper_doi               10.1039/c6cc03787a
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety         'C96 H92 N12 O32 Zr6'
_chemical_formula_sum            'C96 H92 N12 O32 Zr6'
_chemical_formula_weight         2473.14
_chemical_name_systematic        UBMOF-8
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-12-04 deposited with the CCDC.
2016-05-17 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.983(2)
_cell_length_b                   29.983(2)
_cell_length_c                   29.983(2)
_cell_measurement_reflns_used    74251
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      30.52
_cell_measurement_theta_min      2.09
_cell_volume                     26954(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      250(2)
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_sigmaI/netI    0.0110
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            74251
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.52
_diffrn_reflns_theta_min         2.09
_diffrn_source
;
Advanced Light Source, station 11.3.1
;
_exptl_absorpt_coefficient_mu    0.318
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2014/5 - Bruker AXS, Madison WI'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.609
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       octahedron
_exptl_crystal_F_000             4992
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_platon_squeeze_details
;
;
_refine_diff_density_max         0.82
_refine_diff_density_min         -0.69
_refine_diff_density_rms         0.08
_refine_ls_extinction_coef       0.00019(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     33
_refine_ls_number_reflns         1631
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0559
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1300P)²+71.4372P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1795
_refine_ls_wR_factor_ref         0.1820
_reflns_number_gt                1575
_reflns_number_total             1631
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6cc03787a2.cif
_cod_data_source_block           ubmof-8
_cod_database_code               7119387
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-y, x, z'
3 '-x, -y, z'
4 'y, -x, z'
5 'x, -y, -z'
6 'y, x, -z'
7 '-x, y, -z'
8 '-y, -x, -z'
9 'z, x, y'
10 '-x, z, y'
11 '-z, -x, y'
12 'x, -z, y'
13 'z, -x, -y'
14 'x, z, -y'
15 '-z, x, -y'
16 '-x, -z, -y'
17 'y, z, x'
18 '-z, -y, -x'
19 '-z, y, x'
20 'z, y, -x'
21 'z, -y, x'
22 'y, -z, -x'
23 '-y, -z, x'
24 '-y, z, -x'
25 'x, y+1/2, z+1/2'
26 '-y, x+1/2, z+1/2'
27 '-x, -y+1/2, z+1/2'
28 'y, -x+1/2, z+1/2'
29 'x, -y+1/2, -z+1/2'
30 'y, x+1/2, -z+1/2'
31 '-x, y+1/2, -z+1/2'
32 '-y, -x+1/2, -z+1/2'
33 'z, x+1/2, y+1/2'
34 '-x, z+1/2, y+1/2'
35 '-z, -x+1/2, y+1/2'
36 'x, -z+1/2, y+1/2'
37 'z, -x+1/2, -y+1/2'
38 'x, z+1/2, -y+1/2'
39 '-z, x+1/2, -y+1/2'
40 '-x, -z+1/2, -y+1/2'
41 'y, z+1/2, x+1/2'
42 '-z, -y+1/2, -x+1/2'
43 '-z, y+1/2, x+1/2'
44 'z, y+1/2, -x+1/2'
45 'z, -y+1/2, x+1/2'
46 'y, -z+1/2, -x+1/2'
47 '-y, -z+1/2, x+1/2'
48 '-y, z+1/2, -x+1/2'
49 'x+1/2, y, z+1/2'
50 '-y+1/2, x, z+1/2'
51 '-x+1/2, -y, z+1/2'
52 'y+1/2, -x, z+1/2'
53 'x+1/2, -y, -z+1/2'
54 'y+1/2, x, -z+1/2'
55 '-x+1/2, y, -z+1/2'
56 '-y+1/2, -x, -z+1/2'
57 'z+1/2, x, y+1/2'
58 '-x+1/2, z, y+1/2'
59 '-z+1/2, -x, y+1/2'
60 'x+1/2, -z, y+1/2'
61 'z+1/2, -x, -y+1/2'
62 'x+1/2, z, -y+1/2'
63 '-z+1/2, x, -y+1/2'
64 '-x+1/2, -z, -y+1/2'
65 'y+1/2, z, x+1/2'
66 '-z+1/2, -y, -x+1/2'
67 '-z+1/2, y, x+1/2'
68 'z+1/2, y, -x+1/2'
69 'z+1/2, -y, x+1/2'
70 'y+1/2, -z, -x+1/2'
71 '-y+1/2, -z, x+1/2'
72 '-y+1/2, z, -x+1/2'
73 'x+1/2, y+1/2, z'
74 '-y+1/2, x+1/2, z'
75 '-x+1/2, -y+1/2, z'
76 'y+1/2, -x+1/2, z'
77 'x+1/2, -y+1/2, -z'
78 'y+1/2, x+1/2, -z'
79 '-x+1/2, y+1/2, -z'
80 '-y+1/2, -x+1/2, -z'
81 'z+1/2, x+1/2, y'
82 '-x+1/2, z+1/2, y'
83 '-z+1/2, -x+1/2, y'
84 'x+1/2, -z+1/2, y'
85 'z+1/2, -x+1/2, -y'
86 'x+1/2, z+1/2, -y'
87 '-z+1/2, x+1/2, -y'
88 '-x+1/2, -z+1/2, -y'
89 'y+1/2, z+1/2, x'
90 '-z+1/2, -y+1/2, -x'
91 '-z+1/2, y+1/2, x'
92 'z+1/2, y+1/2, -x'
93 'z+1/2, -y+1/2, x'
94 'y+1/2, -z+1/2, -x'
95 '-y+1/2, -z+1/2, x'
96 '-y+1/2, z+1/2, -x'
97 '-x, -y, -z'
98 'y, -x, -z'
99 'x, y, -z'
100 '-y, x, -z'
101 '-x, y, z'
102 '-y, -x, z'
103 'x, -y, z'
104 'y, x, z'
105 '-z, -x, -y'
106 'x, -z, -y'
107 'z, x, -y'
108 '-x, z, -y'
109 '-z, x, y'
110 '-x, -z, y'
111 'z, -x, y'
112 'x, z, y'
113 '-y, -z, -x'
114 'z, y, x'
115 'z, -y, -x'
116 '-z, -y, x'
117 '-z, y, -x'
118 '-y, z, x'
119 'y, z, -x'
120 'y, -z, x'
121 '-x, -y+1/2, -z+1/2'
122 'y, -x+1/2, -z+1/2'
123 'x, y+1/2, -z+1/2'
124 '-y, x+1/2, -z+1/2'
125 '-x, y+1/2, z+1/2'
126 '-y, -x+1/2, z+1/2'
127 'x, -y+1/2, z+1/2'
128 'y, x+1/2, z+1/2'
129 '-z, -x+1/2, -y+1/2'
130 'x, -z+1/2, -y+1/2'
131 'z, x+1/2, -y+1/2'
132 '-x, z+1/2, -y+1/2'
133 '-z, x+1/2, y+1/2'
134 '-x, -z+1/2, y+1/2'
135 'z, -x+1/2, y+1/2'
136 'x, z+1/2, y+1/2'
137 '-y, -z+1/2, -x+1/2'
138 'z, y+1/2, x+1/2'
139 'z, -y+1/2, -x+1/2'
140 '-z, -y+1/2, x+1/2'
141 '-z, y+1/2, -x+1/2'
142 '-y, z+1/2, x+1/2'
143 'y, z+1/2, -x+1/2'
144 'y, -z+1/2, x+1/2'
145 '-x+1/2, -y, -z+1/2'
146 'y+1/2, -x, -z+1/2'
147 'x+1/2, y, -z+1/2'
148 '-y+1/2, x, -z+1/2'
149 '-x+1/2, y, z+1/2'
150 '-y+1/2, -x, z+1/2'
151 'x+1/2, -y, z+1/2'
152 'y+1/2, x, z+1/2'
153 '-z+1/2, -x, -y+1/2'
154 'x+1/2, -z, -y+1/2'
155 'z+1/2, x, -y+1/2'
156 '-x+1/2, z, -y+1/2'
157 '-z+1/2, x, y+1/2'
158 '-x+1/2, -z, y+1/2'
159 'z+1/2, -x, y+1/2'
160 'x+1/2, z, y+1/2'
161 '-y+1/2, -z, -x+1/2'
162 'z+1/2, y, x+1/2'
163 'z+1/2, -y, -x+1/2'
164 '-z+1/2, -y, x+1/2'
165 '-z+1/2, y, -x+1/2'
166 '-y+1/2, z, x+1/2'
167 'y+1/2, z, -x+1/2'
168 'y+1/2, -z, x+1/2'
169 '-x+1/2, -y+1/2, -z'
170 'y+1/2, -x+1/2, -z'
171 'x+1/2, y+1/2, -z'
172 '-y+1/2, x+1/2, -z'
173 '-x+1/2, y+1/2, z'
174 '-y+1/2, -x+1/2, z'
175 'x+1/2, -y+1/2, z'
176 'y+1/2, x+1/2, z'
177 '-z+1/2, -x+1/2, -y'
178 'x+1/2, -z+1/2, -y'
179 'z+1/2, x+1/2, -y'
180 '-x+1/2, z+1/2, -y'
181 '-z+1/2, x+1/2, y'
182 '-x+1/2, -z+1/2, y'
183 'z+1/2, -x+1/2, y'
184 'x+1/2, z+1/2, y'
185 '-y+1/2, -z+1/2, -x'
186 'z+1/2, y+1/2, x'
187 'z+1/2, -y+1/2, -x'
188 '-z+1/2, -y+1/2, x'
189 '-z+1/2, y+1/2, -x'
190 '-y+1/2, z+1/2, x'
191 'y+1/2, z+1/2, -x'
192 'y+1/2, -z+1/2, x'
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
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.082508(15) 0.5000 0.0000 0.0372(3) Uani 1 8 d S . .
O1 O 0.11965(13) 0.43630(16) 0.0000 0.1005(13) Uani 1 2 d S . .
O3 O 0.04082(15) 0.45918(15) 0.04082(15) 0.081(2) Uani 1 6 d S . .
C1 C 0.10515(16) 0.39485(16) 0.0000 0.112(3) Uani 1 4 d SD . .
C2 C 0.1397(2) 0.3603(2) 0.0000 0.277(5) Uani 1 4 d SD . .
C3 C 0.1286(4) 0.3162(4) 0.0000 0.277(5) Uani 1 2 d SD . .
H3 H 0.0984 0.3081 0.0000 0.333 Uiso 1 2 calc SR . .
C4 C 0.1604(3) 0.2833(3) 0.0000 0.277(5) Uani 1 2 d SD . .
C5 C 0.2049(2) 0.2951(2) 0.0000 0.277(5) Uani 1 4 d SD . .
C6 C 0.2291(5) 0.2483(6) 0.000(2) 0.277(5) Uani 0.50 2 d SPD . -1
H6 H 0.2119 0.2213 0.0000 0.333 Uiso 0.50 2 d SPR . -1
N1 N 0.1441(4) 0.2367(3) 0.0000 0.277(5) Uani 0.50 2 d SPD . .
H1N H 0.1359 0.2231 -0.0231 0.416 Uiso 1 1 d R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0040 0.0020 'Calculated using XDISP in WinGX (Farrugia, 1999)'
H H 0.0000 0.0000 'Calculated using XDISP in WinGX (Farrugia, 1999)'
O O 0.0130 0.0070 'Calculated using XDISP in WinGX (Farrugia, 1999)'
N N 0.0080 0.0040 'Calculated using XDISP in WinGX (Farrugia, 1999)'
Zr Zr -1.7860 0.6590 'Calculated using XDISP in WinGX (Farrugia, 1999)'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Zr1 Zr1 Zr1 60.0 170_455 185
Zr1 Zr1 Zr1 60.0 185 74
Zr1 Zr1 Zr1 90.0 170_455 74
Zr1 Zr1 Zr1 60.0 170_455 89_455
Zr1 Zr1 Zr1 60.0 74 89_455
Zr1 Zr1 Zr1 90.0 185 89_455
O1 Zr1 Zr1 110.87(9) . 185
O1 Zr1 Zr1 75.25(13) 130 89_455
O1 Zr1 Zr1 75.25(13) 36_554 185
O1 Zr1 Zr1 110.87(9) 130 170_455
O1 Zr1 Zr1 165.25(13) 36_554 89_455
O1 Zr1 Zr1 110.87(9) 130 74
O1 Zr1 Zr1 110.87(9) 5_565 185
O1 Zr1 Zr1 165.25(13) 5_565 170_455
O1 Zr1 Zr1 110.87(9) 5_565 89_455
O1 Zr1 Zr1 75.25(13) . 170_455
O1 Zr1 Zr1 110.87(9) . 89_455
O1 Zr1 Zr1 165.25(13) . 74
O1 Zr1 Zr1 165.25(13) 130 185
O1 Zr1 Zr1 75.25(13) 5_565 74
O1 Zr1 Zr1 110.87(9) 36_554 74
O1 Zr1 Zr1 110.87(9) 36_554 170_455
O1 Zr1 O1 75.30(12) 130 .
O1 Zr1 O1 75.30(12) 130 5_565
O1 Zr1 O1 75.30(12) 5_565 36_554
O1 Zr1 O1 119.5(3) 5_565 .
O1 Zr1 O1 75.30(12) 36_554 .
O1 Zr1 O1 119.5(3) 130 36_554
O3 Zr1 Zr1 34.98(10) 172 74
O3 Zr1 Zr1 89.50(17) 172 89_455
O3 Zr1 Zr1 34.98(10) . 89_455
O3 Zr1 Zr1 34.98(10) 99 170_455
O3 Zr1 Zr1 89.50(17) 99 74
O3 Zr1 Zr1 34.98(10) . 170_455
O3 Zr1 Zr1 34.98(10) 74 74
O3 Zr1 Zr1 89.50(17) 74 170_455
O3 Zr1 Zr1 89.50(17) 99 89_455
O3 Zr1 Zr1 89.50(17) . 185
O3 Zr1 Zr1 34.98(10) 74 89_455
O3 Zr1 Zr1 34.98(10) 99 185
O3 Zr1 Zr1 89.50(17) 172 170_455
O3 Zr1 Zr1 34.98(10) 172 185
O3 Zr1 Zr1 89.50(17) 74 185
O3 Zr1 Zr1 89.50(17) . 74
O3 Zr1 O1 142.20(5) 99 130
O3 Zr1 O1 142.20(5) 172 .
O3 Zr1 O1 78.45(19) 99 36_554
O3 Zr1 O1 78.45(19) . .
O3 Zr1 O1 78.45(19) 99 .
O3 Zr1 O1 142.20(5) 172 130
O3 Zr1 O1 142.20(5) 74 36_554
O3 Zr1 O1 78.45(19) 74 130
O3 Zr1 O1 78.45(19) . 130
O3 Zr1 O1 142.20(5) . 5_565
O3 Zr1 O1 142.20(5) . 36_554
O3 Zr1 O1 142.20(5) 99 5_565
O3 Zr1 O1 78.45(19) 172 36_554
O3 Zr1 O1 78.45(19) 172 5_565
O3 Zr1 O1 78.45(19) 74 5_565
O3 Zr1 O1 142.20(5) 74 .
O3 Zr1 O3 108.3(4) . 172
O3 Zr1 O3 70.0(2) 172 74
O3 Zr1 O3 70.0(2) . 74
O3 Zr1 O3 70.0(2) 99 172
O3 Zr1 O3 70.0(2) . 99
O3 Zr1 O3 108.3(4) 99 74
C1 O1 Zr1 130.5(4) . .
Zr1 O3 Zr1 110.04(19) 89_455 .
Zr1 O3 Zr1 110.04(19) 170_455 .
Zr1 O3 Zr1 110.04(19) 170_455 89_455
O1 C1 O1 128.6(6) . 174
O1 C1 C2 115.7(3) 174 .
O1 C1 C2 115.7(3) . .
C3 C2 C1 120.9(5) 174 .
C3 C2 C1 120.9(5) . .
C3 C2 C3 118.1(10) . 174
C2 C3 H3 119.1 . .
C2 C3 C4 121.9(11) . .
C4 C3 H3 119.1 . .
C3 C4 C5 119.3(9) . .
C3 C4 N1 116.7(9) . .
C5 C4 N1 124.0(8) . .
C4 C5 C4 119.5(9) . 174
C4 C5 C6 102.6(8) . .
C4 C5 C6 102.6(8) 174 174
C4 C5 C6 137.9(9) . 174
C4 C5 C6 137.9(9) 174 .
C6 C5 C6 35.3(15) 174 .
C5 C6 H6 120.3 . .
C6 C6 C5 113(2) 169 .
C6 C6 H6 126.9 169 .
C4 N1 H1N 123.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr1 Zr1 3.4985(7) 89_455
Zr1 Zr1 3.4984(7) 74
Zr1 Zr1 3.4985(7) 185
Zr1 Zr1 3.4985(7) 170_455
Zr1 O1 2.211(3) 5_565
Zr1 O1 2.211(3) 130
Zr1 O1 2.211(3) .
Zr1 O1 2.211(3) 36_554
Zr1 O3 2.135(3) 74
Zr1 O3 2.135(3) 172
Zr1 O3 2.135(3) .
Zr1 O3 2.135(3) 99
O1 C1 1.317(6) .
O3 Zr1 2.135(3) 170_455
O3 Zr1 2.135(3) 89_455
C1 O1 1.317(6) 174
C1 C2 1.465(11) .
C2 C3 1.364(14) 174
C2 C3 1.364(14) .
C3 H3 0.9400 .
C3 C4 1.370(10) .
C4 C5 1.381(9) .
C4 N1 1.481(5) .
C5 C4 1.381(9) 174
C5 C6 1.576(15) 174
C5 C6 1.576(15) .
C6 C6 1.26(3) 169
C6 H6 0.9615 .
N1 H1N 0.8418 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Zr1 Zr1 O1 C1 0.0 170_455 . . .
Zr1 Zr1 O1 C1 0.0 74 . . .
Zr1 Zr1 O1 C1 -49.18(4) 185 . . .
Zr1 Zr1 O1 C1 49.18(4) 89_455 . . .
Zr1 Zr1 O3 Zr1 -30.7(2) 74 . . 89_455
Zr1 Zr1 O3 Zr1 -121.4(5) 170_455 . . 89_455
Zr1 Zr1 O3 Zr1 -90.7(2) 185 . . 89_455
Zr1 Zr1 O3 Zr1 121.4(5) 89_455 . . 170_455
Zr1 Zr1 O3 Zr1 90.7(2) 74 . . 170_455
Zr1 Zr1 O3 Zr1 30.7(2) 185 . . 170_455
Zr1 O1 C1 O1 0.0 . . . 174
Zr1 O1 C1 C2 180.0 . . . .
O1 Zr1 O1 C1 -116.74(9) 36_554 . . .
O1 Zr1 O1 C1 116.74(9) 130 . . .
O1 Zr1 O1 C1 180.0 5_565 . . .
O1 Zr1 O3 Zr1 155.5(2) 5_565 . . 170_455
O1 Zr1 O3 Zr1 -34.0(5) 36_554 . . 170_455
O1 Zr1 O3 Zr1 -157.9(3) 130 . . 170_455
O1 Zr1 O3 Zr1 34.0(5) 5_565 . . 89_455
O1 Zr1 O3 Zr1 -80.7(2) . . . 170_455
O1 Zr1 O3 Zr1 -155.5(2) 36_554 . . 89_455
O1 Zr1 O3 Zr1 157.9(3) . . . 89_455
O1 Zr1 O3 Zr1 80.7(2) 130 . . 89_455
O1 C1 C2 C3 0.0 174 . . .
O1 C1 C2 C3 0.0 . . . 174
O1 C1 C2 C3 180.0 174 . . 174
O1 C1 C2 C3 180.0 . . . .
O3 Zr1 O1 C1 35.81(13) . . . .
O3 Zr1 O1 C1 -35.81(13) 99 . . .
O3 Zr1 O1 C1 69.3(4) 74 . . .
O3 Zr1 O1 C1 -69.3(4) 172 . . .
O3 Zr1 O3 Zr1 1.1(4) 99 . . 170_455
O3 Zr1 O3 Zr1 -60.7(2) 172 . . 89_455
O3 Zr1 O3 Zr1 120.36(13) 74 . . 170_455
O3 Zr1 O3 Zr1 -120.36(13) 99 . . 89_455
O3 Zr1 O3 Zr1 -1.1(4) 74 . . 89_455
O3 Zr1 O3 Zr1 60.7(2) 172 . . 170_455
C1 C2 C3 C4 180.0 . . . .
C2 C3 C4 C5 0.0 . . . .
C2 C3 C4 N1 180.0 . . . .
C3 C2 C3 C4 0.0 174 . . .
C3 C4 C5 C4 0.0 . . . 174
C3 C4 C5 C6 180(2) . . . .
C3 C4 C5 C6 180(3) . . . 174
C4 C5 C6 C6 0(9) 174 . . 169
C4 C5 C6 C6 180(6) . . . 169
C6 C5 C6 C6 0(8) 174 . . 169
N1 C4 C5 C4 180.0 . . . 174
N1 C4 C5 C6 0(3) . . . 174
N1 C4 C5 C6 0(2) . . . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.002 -0.006 -0.003 18623 2949 ' '
