# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_ubmof-8
_database_code_depnum_ccdc_archive 'CCDC 1440758'
_audit_update_record             
;
2015-12-04 deposited with the CCDC.
2016-05-17 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97
_chemical_formula_moiety         'C96 H92 N12 O32 Zr6'
_chemical_formula_sum            'C96 H92 N12 O32 Zr6'
_chemical_formula_weight         2473.14
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_
_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'

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'F m -3 m'
_symmetry_space_group_name_Hall  '-F 4 2 3'
_cell_length_a                   29.983(2)
_cell_length_b                   29.983(2)
_cell_length_c                   29.983(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     26954(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    74251
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      30.52
_cell_measurement_theta_min      2.09
_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_meas      ?
_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
_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_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_source                   
;
Advanced Light Source, station 11.3.1
;
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                1575
_reflns_number_total             1631
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    ?
_computing_publication_material  ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_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_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0559
_refine_ls_restrained_S_all      1.034
_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
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
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_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
_geom_angle_publ_flag
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_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
_geom_torsion_publ_flag
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) . . . . ?

_platon_squeeze_details          
;
;
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 ' '

_chemical_name_systematic        UBMOF-8
####################################################################### 
# 
# 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_ubmof-9
_database_code_depnum_ccdc_archive 'CCDC 1440759'
_audit_update_record             
;
2015-12-04 deposited with the CCDC.
2016-05-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_formula_moiety         'C96 H80 O32 Zr6'
_chemical_formula_sum            'C96 H80 O32 Zr6'
_chemical_formula_weight         2292.92

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)'
N N 0.0080 0.0040 'Calculated using XDISP in WinGX (Farrugia, 1999)'
O O 0.0130 0.0070 'Calculated using XDISP in WinGX (Farrugia, 1999)'
Zr Zr -1.7860 0.6590 'Calculated using XDISP in WinGX (Farrugia, 1999)'


_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'F m -3 m'
_symmetry_space_group_name_Hall  '-F 4 2 3 '

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

_cell_length_a                   29.9410(10)
_cell_length_b                   29.9410(10)
_cell_length_c                   29.9410(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     26841.0(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    250(2)
_cell_measurement_reflns_used    79732
_cell_measurement_theta_min      2.10
_cell_measurement_theta_max      31.65

_exptl_crystal_description       octahedron
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.567
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4608
_exptl_absorpt_coefficient_mu    0.315
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.624
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   'SADABS-2014/5 - Bruker AXS, Madison WI'

_diffrn_ambient_temperature      250(2)
_diffrn_radiation_wavelength     0.77490
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_detector_area_resol_mean 10.42
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            79732
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_sigmaI/netI    0.0107
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         2.10
_diffrn_reflns_theta_max         31.65
_reflns_number_total             1785
_reflns_number_gt                1687
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1100P)²+71.4372P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1785
_refine_ls_number_parameters     30
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0549
_refine_ls_wR_factor_ref         0.1635
_refine_ls_wR_factor_gt          0.1589
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.082539(13) 0.5000 0.0000 0.0326(2) Uani 1 8 d S . .
O1 O 0.11922(10) 0.43605(12) 0.0000 0.0861(10) Uani 1 2 d S . .
O3 O 0.04086(13) 0.45914(13) 0.04086(13) 0.082(2) Uani 1 6 d S . .
C1 C 0.10471(12) 0.39529(12) 0.0000 0.096(2) Uani 1 4 d SD . .
C2 C 0.1395(2) 0.3605(2) 0.0000 0.231(4) Uani 1 4 d SD . .
C3 C 0.1249(3) 0.3138(3) 0.0000 0.231(4) Uani 1 2 d SD . .
H3 H 0.0944 0.3063 0.0000 0.277 Uiso 1 2 calc SR . .
C4 C 0.1583(3) 0.2806(3) 0.0000 0.231(4) Uani 1 2 d SD . .
H4 H 0.1506 0.2501 0.0000 0.277 Uiso 1 2 calc SR . .
C5 C 0.2056(2) 0.2944(2) 0.0000 0.231(4) Uani 1 4 d SD . .
C6 C 0.2305(4) 0.2499(5) 0.0000(18) 0.231(4) Uani 0.50 2 d SPD . -1
H6 H 0.2134 0.2228 0.0000 0.277 Uiso 0.50 2 d SPR . -1


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zr1 O3 2.133(2) 99 ?
Zr1 O3 2.133(2) 172 ?
Zr1 O3 2.133(2) 74 ?
Zr1 O3 2.133(2) . ?
Zr1 O1 2.207(3) 130 ?
Zr1 O1 2.207(3) 5_565 ?
Zr1 O1 2.207(3) 36_554 ?
Zr1 O1 2.207(3) . ?
Zr1 Zr1 3.4950(5) 170_455 ?
Zr1 Zr1 3.4950(5) 185 ?
Zr1 Zr1 3.4950(5) 74 ?
Zr1 Zr1 3.4950(5) 89_455 ?
O1 C1 1.296(4) . ?
O3 Zr1 2.133(2) 170_455 ?
O3 Zr1 2.133(2) 89_455 ?
C1 O1 1.295(4) 174 ?
C1 C2 1.473(9) . ?
C2 C3 1.465(10) . ?
C2 C3 1.465(10) 174 ?
C3 C4 1.412(8) . ?
C3 H3 0.9400 . ?
C4 C5 1.474(10) . ?
C4 H4 0.9400 . ?
C5 C4 1.474(10) 174 ?
C5 C6 1.529(13) . ?
C5 C6 1.529(13) 174 ?
C6 C6 1.17(2) 169 ?
C6 H6 0.9601 . ?

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
_geom_angle_publ_flag
O3 Zr1 O3 69.99(18) 99 172 ?
O3 Zr1 O3 108.4(4) 99 74 ?
O3 Zr1 O3 69.99(18) 172 74 ?
O3 Zr1 O3 69.99(18) 99 . ?
O3 Zr1 O3 108.4(4) 172 . ?
O3 Zr1 O3 69.99(18) 74 . ?
O3 Zr1 O1 142.05(4) 99 130 ?
O3 Zr1 O1 142.05(4) 172 130 ?
O3 Zr1 O1 78.08(16) 74 130 ?
O3 Zr1 O1 78.08(16) . 130 ?
O3 Zr1 O1 142.05(4) 99 5_565 ?
O3 Zr1 O1 78.08(16) 172 5_565 ?
O3 Zr1 O1 78.08(16) 74 5_565 ?
O3 Zr1 O1 142.05(4) . 5_565 ?
O1 Zr1 O1 75.67(9) 130 5_565 ?
O3 Zr1 O1 78.08(16) 99 36_554 ?
O3 Zr1 O1 78.08(16) 172 36_554 ?
O3 Zr1 O1 142.05(4) 74 36_554 ?
O3 Zr1 O1 142.05(4) . 36_554 ?
O1 Zr1 O1 120.3(2) 130 36_554 ?
O1 Zr1 O1 75.67(9) 5_565 36_554 ?
O3 Zr1 O1 78.08(16) 99 . ?
O3 Zr1 O1 142.05(4) 172 . ?
O3 Zr1 O1 142.05(4) 74 . ?
O3 Zr1 O1 78.08(16) . . ?
O1 Zr1 O1 75.67(9) 130 . ?
O1 Zr1 O1 120.3(2) 5_565 . ?
O1 Zr1 O1 75.67(9) 36_554 . ?
O3 Zr1 Zr1 35.00(9) 99 170_455 ?
O3 Zr1 Zr1 89.54(15) 172 170_455 ?
O3 Zr1 Zr1 89.54(15) 74 170_455 ?
O3 Zr1 Zr1 35.00(9) . 170_455 ?
O1 Zr1 Zr1 110.60(6) 130 170_455 ?
O1 Zr1 Zr1 164.84(10) 5_565 170_455 ?
O1 Zr1 Zr1 110.60(6) 36_554 170_455 ?
O1 Zr1 Zr1 74.84(10) . 170_455 ?
O3 Zr1 Zr1 35.00(9) 99 185 ?
O3 Zr1 Zr1 35.00(9) 172 185 ?
O3 Zr1 Zr1 89.54(15) 74 185 ?
O3 Zr1 Zr1 89.54(15) . 185 ?
O1 Zr1 Zr1 164.84(10) 130 185 ?
O1 Zr1 Zr1 110.60(6) 5_565 185 ?
O1 Zr1 Zr1 74.83(10) 36_554 185 ?
O1 Zr1 Zr1 110.60(6) . 185 ?
Zr1 Zr1 Zr1 60.0 170_455 185 ?
O3 Zr1 Zr1 89.54(15) 99 74 ?
O3 Zr1 Zr1 35.00(9) 172 74 ?
O3 Zr1 Zr1 35.00(9) 74 74 ?
O3 Zr1 Zr1 89.54(15) . 74 ?
O1 Zr1 Zr1 110.60(6) 130 74 ?
O1 Zr1 Zr1 74.83(10) 5_565 74 ?
O1 Zr1 Zr1 110.60(6) 36_554 74 ?
O1 Zr1 Zr1 164.84(10) . 74 ?
Zr1 Zr1 Zr1 90.0 170_455 74 ?
Zr1 Zr1 Zr1 60.0 185 74 ?
O3 Zr1 Zr1 89.54(15) 99 89_455 ?
O3 Zr1 Zr1 89.54(15) 172 89_455 ?
O3 Zr1 Zr1 35.00(9) 74 89_455 ?
O3 Zr1 Zr1 35.00(9) . 89_455 ?
O1 Zr1 Zr1 74.83(10) 130 89_455 ?
O1 Zr1 Zr1 110.60(6) 5_565 89_455 ?
O1 Zr1 Zr1 164.84(10) 36_554 89_455 ?
O1 Zr1 Zr1 110.60(6) . 89_455 ?
Zr1 Zr1 Zr1 60.0 170_455 89_455 ?
Zr1 Zr1 Zr1 90.0 185 89_455 ?
Zr1 Zr1 Zr1 60.0 74 89_455 ?
C1 O1 Zr1 130.6(3) . . ?
Zr1 O3 Zr1 110.00(17) . 170_455 ?
Zr1 O3 Zr1 110.00(17) . 89_455 ?
Zr1 O3 Zr1 110.00(17) 170_455 89_455 ?
O1 C1 O1 129.2(5) 174 . ?
O1 C1 C2 115.4(2) 174 . ?
O1 C1 C2 115.4(2) . . ?
C3 C2 C3 124.8(9) . 174 ?
C3 C2 C1 117.6(4) . . ?
C3 C2 C1 117.6(4) 174 . ?
C4 C3 C2 117.4(9) . . ?
C4 C3 H3 121.3 . . ?
C2 C3 H3 121.3 . . ?
C3 C4 C5 118.8(9) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
C4 C5 C4 122.8(8) 174 . ?
C4 C5 C6 134.4(8) 174 . ?
C4 C5 C6 102.9(7) . . ?
C4 C5 C6 102.9(7) 174 174 ?
C4 C5 C6 134.4(8) . 174 ?
C6 C5 C6 31.5(13) . 174 ?
C6 C6 C5 119(2) 169 . ?
C6 C6 H6 122.7 169 . ?
C5 C6 H6 118.4 . . ?

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
_geom_torsion_publ_flag
O3 Zr1 O1 C1 -35.88(11) 99 . . . ?
O3 Zr1 O1 C1 -68.8(3) 172 . . . ?
O3 Zr1 O1 C1 68.8(3) 74 . . . ?
O3 Zr1 O1 C1 35.89(11) . . . . ?
O1 Zr1 O1 C1 116.45(7) 130 . . . ?
O1 Zr1 O1 C1 180.0 5_565 . . . ?
O1 Zr1 O1 C1 -116.45(7) 36_554 . . . ?
Zr1 Zr1 O1 C1 0.0 170_455 . . . ?
Zr1 Zr1 O1 C1 -49.06(3) 185 . . . ?
Zr1 Zr1 O1 C1 0.0 74 . . . ?
Zr1 Zr1 O1 C1 49.06(3) 89_455 . . . ?
O3 Zr1 O3 Zr1 1.0(3) 99 . . 170_455 ?
O3 Zr1 O3 Zr1 60.7(2) 172 . . 170_455 ?
O3 Zr1 O3 Zr1 120.33(11) 74 . . 170_455 ?
O1 Zr1 O3 Zr1 -158.2(3) 130 . . 170_455 ?
O1 Zr1 O3 Zr1 154.83(15) 5_565 . . 170_455 ?
O1 Zr1 O3 Zr1 -33.5(5) 36_554 . . 170_455 ?
O1 Zr1 O3 Zr1 -80.5(2) . . . 170_455 ?
Zr1 Zr1 O3 Zr1 30.7(2) 185 . . 170_455 ?
Zr1 Zr1 O3 Zr1 90.7(2) 74 . . 170_455 ?
Zr1 Zr1 O3 Zr1 121.3(4) 89_455 . . 170_455 ?
O3 Zr1 O3 Zr1 -120.33(11) 99 . . 89_455 ?
O3 Zr1 O3 Zr1 -60.7(2) 172 . . 89_455 ?
O3 Zr1 O3 Zr1 -1.0(3) 74 . . 89_455 ?
O1 Zr1 O3 Zr1 80.5(2) 130 . . 89_455 ?
O1 Zr1 O3 Zr1 33.5(5) 5_565 . . 89_455 ?
O1 Zr1 O3 Zr1 -154.83(15) 36_554 . . 89_455 ?
O1 Zr1 O3 Zr1 158.2(3) . . . 89_455 ?
Zr1 Zr1 O3 Zr1 -121.3(4) 170_455 . . 89_455 ?
Zr1 Zr1 O3 Zr1 -90.7(2) 185 . . 89_455 ?
Zr1 Zr1 O3 Zr1 -30.7(2) 74 . . 89_455 ?
Zr1 O1 C1 O1 0.0 . . . 174 ?
Zr1 O1 C1 C2 180.0 . . . . ?
O1 C1 C2 C3 0.0 174 . . . ?
O1 C1 C2 C3 180.0 . . . . ?
O1 C1 C2 C3 180.0 174 . . 174 ?
O1 C1 C2 C3 0.0 . . . 174 ?
C3 C2 C3 C4 0.0 174 . . . ?
C1 C2 C3 C4 180.0 . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
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(7) . . . 169 ?
C6 C5 C6 C6 0(8) 174 . . 169 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.779
_refine_diff_density_min         -0.793
_refine_diff_density_rms         0.079

# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 -0.003 -0.006 -0.003 20132 4589 ' '
_platon_squeeze_details          
;
;

_chemical_name_systematic        UBMOF-9
