# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may 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_uio67
_audit_block_doi                 10.5517/cc138fkc
_database_code_depnum_ccdc_archive 'CCDC 1021002'
_audit_update_record             
;
2014-08-25 deposited with the CCDC.
2014-12-05 downloaded from the CCDC.
;
#==============================================================================


_audit_creation_method           SHELXL-97
_chemical_name_systematic        UiO-67
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C84 H60 O36 Zr6'
_chemical_formula_weight         2192.64

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0100 0.0050 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.8010 3.6010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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'
'-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+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, -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+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'

_cell_length_a                   26.783(3)
_cell_length_b                   26.783(3)
_cell_length_c                   26.783(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     19212(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       octahedron
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.758
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4368
_exptl_absorpt_coefficient_mu    1.736
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.67000
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         'PLSII 2D bending magnet'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'ADSC Q210 CCD area detector'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3827
_diffrn_reflns_av_R_equivalents  0.0176
_diffrn_reflns_av_sigmaI/netI    0.0169
_diffrn_reflns_limit_h_min       2
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.03
_diffrn_reflns_theta_max         33.58
_reflns_number_total             2222
_reflns_number_gt                2015
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'PAL ADSC Quantum-210 ADX Program'
_computing_cell_refinement       HKL3000
_computing_data_reduction        HKL3000
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL XP'
_computing_publication_material  'SHELXTL XCIF'

_refine_special_details          SQUEEZE

_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)+(0.1514P)²+0.0094P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2222
_refine_ls_number_parameters     54
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0491
_refine_ls_wR_factor_ref         0.1890
_refine_ls_wR_factor_gt          0.1845
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.001
_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 0.092117(10) 1.0000 0.0000 0.0278(5) Uani 1 8 d S . .
O1O O 0.03903(11) 0.96097(11) -0.03903(11) 0.0283(8) Uani 0.50 6 d SP . .
O1H O 0.05198(7) 0.94802(7) -0.05198(7) 0.0302(8) Uani 0.50 6 d SPD . .
H1 H 0.07009(7) 0.92991(7) -0.07009(7) 0.036 Uiso 0.50 6 d SPD . .
O2 O 0.13264(6) 1.0000 0.07238(7) 0.0440(6) Uani 1 2 d S . .
C1 C 0.11717(8) 1.0000 0.11717(8) 0.0459(8) Uani 1 4 d S . .
C2 C 0.15665(8) 1.0000 0.15665(8) 0.0615(11) Uani 1 4 d SD . .
C3 C 0.20552(16) 1.0116(3) 0.14379(16) 0.075(3) Uani 0.50 1 d PD . .
H3 H 0.2140 1.0195 0.1103 0.090 Uiso 0.50 1 calc PR . .
C4 C 0.24228(16) 1.0115(3) 0.18122(18) 0.098(4) Uani 0.50 1 d PD . .
H4 H 0.2758 1.0193 0.1728 0.118 Uiso 0.50 1 calc PR . .
C5 C 0.23033(11) 1.0000 0.23033(11) 0.085(2) Uani 1 4 d SD . .
O1W O 0.11175(13) 0.88825(13) -0.11175(13) 0.071(2) Uani 0.50 6 d SPD A 1
H1W H 0.14260(17) 0.8922(4) -0.1078(4) 0.085 Uiso 0.33 2 d SPD B 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 O1O 2.0511(10) 99_575 ?
Zr1 O1O 2.0511(10) . ?
Zr1 O1O 2.0511(10) 98 ?
Zr1 O1O 2.0511(10) 4_575 ?
Zr1 O2 2.2217(16) . ?
Zr1 O2 2.2217(16) 17_566 ?
Zr1 O2 2.2217(16) 114_566 ?
Zr1 O2 2.2217(16) 98 ?
Zr1 O1H 2.2433(14) . ?
Zr1 O1H 2.2433(14) 98 ?
Zr1 O1H 2.2433(14) 99_575 ?
Zr1 O1H 2.2433(14) 4_575 ?
O1O Zr1 2.0511(10) 105_665 ?
O1O Zr1 2.0511(10) 101_566 ?
O1H Zr1 2.2433(14) 105_665 ?
O1H Zr1 2.2433(15) 101_566 ?
O2 C1 1.269(2) . ?
C1 O2 1.269(2) 22_575 ?
C1 C2 1.495(4) . ?
C2 C3 1.389(5) 120 ?
C2 C3 1.389(5) . ?
C2 C3 1.389(5) 22_575 ?
C2 C3 1.389(5) 99_575 ?
C3 C4 1.405(5) . ?
C4 C5 1.388(6) . ?
C5 C4 1.388(6) 22_575 ?
C5 C4 1.388(6) 120 ?
C5 C4 1.388(6) 99_575 ?
C5 C5 1.490(8) 145_575 ?

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
O1O Zr1 O1O 61.28(16) 99_575 . ?
O1O Zr1 O1O 92.2(3) 99_575 98 ?
O1O Zr1 O1O 61.28(16) . 98 ?
O1O Zr1 O1O 61.28(16) 99_575 4_575 ?
O1O Zr1 O1O 92.2(3) . 4_575 ?
O1O Zr1 O1O 61.28(16) 98 4_575 ?
O1O Zr1 O2 141.56(3) 99_575 . ?
O1O Zr1 O2 141.56(3) . . ?
O1O Zr1 O2 83.91(12) 98 . ?
O1O Zr1 O2 83.91(12) 4_575 . ?
O1O Zr1 O2 83.91(12) 99_575 17_566 ?
O1O Zr1 O2 141.56(3) . 17_566 ?
O1O Zr1 O2 141.56(3) 98 17_566 ?
O1O Zr1 O2 83.91(12) 4_575 17_566 ?
O2 Zr1 O2 76.20(4) . 17_566 ?
O1O Zr1 O2 141.56(3) 99_575 114_566 ?
O1O Zr1 O2 83.91(12) . 114_566 ?
O1O Zr1 O2 83.91(12) 98 114_566 ?
O1O Zr1 O2 141.56(3) 4_575 114_566 ?
O2 Zr1 O2 76.20(4) . 114_566 ?
O2 Zr1 O2 121.52(9) 17_566 114_566 ?
O1O Zr1 O2 83.91(12) 99_575 98 ?
O1O Zr1 O2 83.91(12) . 98 ?
O1O Zr1 O2 141.56(3) 98 98 ?
O1O Zr1 O2 141.56(3) 4_575 98 ?
O2 Zr1 O2 121.52(9) . 98 ?
O2 Zr1 O2 76.20(4) 17_566 98 ?
O2 Zr1 O2 76.20(4) 114_566 98 ?
O1O Zr1 O1H 70.60(8) 99_575 . ?
O1O Zr1 O1H 15.26(14) . . ?
O1O Zr1 O1H 70.60(8) 98 . ?
O1O Zr1 O1H 107.48(18) 4_575 . ?
O2 Zr1 O1H 140.861(18) . . ?
O2 Zr1 O1H 140.861(18) 17_566 . ?
O2 Zr1 O1H 72.09(7) 114_566 . ?
O2 Zr1 O1H 72.09(7) 98 . ?
O1O Zr1 O1H 107.48(18) 99_575 98 ?
O1O Zr1 O1H 70.60(8) . 98 ?
O1O Zr1 O1H 15.26(14) 98 98 ?
O1O Zr1 O1H 70.60(8) 4_575 98 ?
O2 Zr1 O1H 72.09(7) . 98 ?
O2 Zr1 O1H 140.861(18) 17_566 98 ?
O2 Zr1 O1H 72.09(7) 114_566 98 ?
O2 Zr1 O1H 140.861(18) 98 98 ?
O1H Zr1 O1H 76.73(6) . 98 ?
O1O Zr1 O1H 15.26(14) 99_575 99_575 ?
O1O Zr1 O1H 70.60(8) . 99_575 ?
O1O Zr1 O1H 107.48(18) 98 99_575 ?
O1O Zr1 O1H 70.60(8) 4_575 99_575 ?
O2 Zr1 O1H 140.861(18) . 99_575 ?
O2 Zr1 O1H 72.09(7) 17_566 99_575 ?
O2 Zr1 O1H 140.861(18) 114_566 99_575 ?
O2 Zr1 O1H 72.09(7) 98 99_575 ?
O1H Zr1 O1H 76.73(6) . 99_575 ?
O1H Zr1 O1H 122.74(15) 98 99_575 ?
O1O Zr1 O1H 70.60(8) 99_575 4_575 ?
O1O Zr1 O1H 107.48(18) . 4_575 ?
O1O Zr1 O1H 70.60(8) 98 4_575 ?
O1O Zr1 O1H 15.26(14) 4_575 4_575 ?
O2 Zr1 O1H 72.09(7) . 4_575 ?
O2 Zr1 O1H 72.09(7) 17_566 4_575 ?
O2 Zr1 O1H 140.861(18) 114_566 4_575 ?
O2 Zr1 O1H 140.861(18) 98 4_575 ?
O1H Zr1 O1H 122.74(15) . 4_575 ?
O1H Zr1 O1H 76.73(6) 98 4_575 ?
O1H Zr1 O1H 76.73(6) 99_575 4_575 ?
Zr1 O1O Zr1 116.54(9) . 105_665 ?
Zr1 O1O Zr1 116.54(9) . 101_566 ?
Zr1 O1O Zr1 116.54(9) 105_665 101_566 ?
Zr1 O1H Zr1 102.10(9) . 105_665 ?
Zr1 O1H Zr1 102.10(9) . 101_566 ?
Zr1 O1H Zr1 102.10(9) 105_665 101_566 ?
C1 O2 Zr1 131.71(16) . . ?
O2 C1 O2 128.1(3) 22_575 . ?
O2 C1 C2 115.95(14) 22_575 . ?
O2 C1 C2 115.95(14) . . ?
C3 C2 C3 114.7(4) 120 . ?
C3 C2 C3 25.8(7) 120 22_575 ?
C3 C2 C3 121.2(4) . 22_575 ?
C3 C2 C3 121.2(4) 120 99_575 ?
C3 C2 C3 25.8(7) . 99_575 ?
C3 C2 C3 114.7(4) 22_575 99_575 ?
C3 C2 C1 119.4(2) 120 . ?
C3 C2 C1 119.4(2) . . ?
C3 C2 C1 119.4(2) 22_575 . ?
C3 C2 C1 119.4(2) 99_575 . ?
C2 C3 C4 118.9(4) . . ?
C5 C4 C3 121.0(4) . . ?
C4 C5 C4 25.6(7) 22_575 120 ?
C4 C5 C4 112.8(4) 22_575 99_575 ?
C4 C5 C4 119.1(4) 120 99_575 ?
C4 C5 C4 119.1(4) 22_575 . ?
C4 C5 C4 112.8(4) 120 . ?
C4 C5 C4 25.6(7) 99_575 . ?
C4 C5 C5 120.5(2) 22_575 145_575 ?
C4 C5 C5 120.5(2) 120 145_575 ?
C4 C5 C5 120.5(2) 99_575 145_575 ?
C4 C5 C5 120.5(2) . 145_575 ?

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
O1O Zr1 O1O Zr1 16.7(3) 99_575 . . 105_665 ?
O1O Zr1 O1O Zr1 127.21(15) 98 . . 105_665 ?
O1O Zr1 O1O Zr1 71.9(2) 4_575 . . 105_665 ?
O2 Zr1 O1O Zr1 154.95(8) . . . 105_665 ?
O2 Zr1 O1O Zr1 -11.1(4) 17_566 . . 105_665 ?
O2 Zr1 O1O Zr1 -146.4(2) 114_566 . . 105_665 ?
O2 Zr1 O1O Zr1 -69.7(2) 98 . . 105_665 ?
O1H Zr1 O1O Zr1 -108.1(2) . . . 105_665 ?
O1H Zr1 O1O Zr1 140.5(3) 98 . . 105_665 ?
O1H Zr1 O1O Zr1 3.4(2) 99_575 . . 105_665 ?
O1H Zr1 O1O Zr1 71.9(2) 4_575 . . 105_665 ?
O1O Zr1 O1O Zr1 -127.21(15) 99_575 . . 101_566 ?
O1O Zr1 O1O Zr1 -16.7(3) 98 . . 101_566 ?
O1O Zr1 O1O Zr1 -71.9(2) 4_575 . . 101_566 ?
O2 Zr1 O1O Zr1 11.1(4) . . . 101_566 ?
O2 Zr1 O1O Zr1 -154.95(8) 17_566 . . 101_566 ?
O2 Zr1 O1O Zr1 69.7(2) 114_566 . . 101_566 ?
O2 Zr1 O1O Zr1 146.4(2) 98 . . 101_566 ?
O1H Zr1 O1O Zr1 108.1(2) . . . 101_566 ?
O1H Zr1 O1O Zr1 -3.4(2) 98 . . 101_566 ?
O1H Zr1 O1O Zr1 -140.5(3) 99_575 . . 101_566 ?
O1H Zr1 O1O Zr1 -71.9(2) 4_575 . . 101_566 ?
O1O Zr1 O1H Zr1 2.86(16) 99_575 . . 105_665 ?
O1O Zr1 O1H Zr1 52.69(7) . . . 105_665 ?
O1O Zr1 O1H Zr1 102.51(15) 98 . . 105_665 ?
O1O Zr1 O1H Zr1 52.69(7) 4_575 . . 105_665 ?
O2 Zr1 O1H Zr1 154.86(8) . . . 105_665 ?
O2 Zr1 O1H Zr1 -49.49(18) 17_566 . . 105_665 ?
O2 Zr1 O1H Zr1 -167.74(9) 114_566 . . 105_665 ?
O2 Zr1 O1H Zr1 -86.89(7) 98 . . 105_665 ?
O1H Zr1 O1H Zr1 117.09(2) 98 . . 105_665 ?
O1H Zr1 O1H Zr1 -11.71(13) 99_575 . . 105_665 ?
O1H Zr1 O1H Zr1 52.69(7) 4_575 . . 105_665 ?
O1O Zr1 O1H Zr1 -102.51(15) 99_575 . . 101_566 ?
O1O Zr1 O1H Zr1 -52.69(7) . . . 101_566 ?
O1O Zr1 O1H Zr1 -2.86(16) 98 . . 101_566 ?
O1O Zr1 O1H Zr1 -52.69(7) 4_575 . . 101_566 ?
O2 Zr1 O1H Zr1 49.49(18) . . . 101_566 ?
O2 Zr1 O1H Zr1 -154.86(8) 17_566 . . 101_566 ?
O2 Zr1 O1H Zr1 86.89(7) 114_566 . . 101_566 ?
O2 Zr1 O1H Zr1 167.74(9) 98 . . 101_566 ?
O1H Zr1 O1H Zr1 11.71(13) 98 . . 101_566 ?
O1H Zr1 O1H Zr1 -117.09(2) 99_575 . . 101_566 ?
O1H Zr1 O1H Zr1 -52.69(7) 4_575 . . 101_566 ?
O1O Zr1 O2 C1 55.1(2) 99_575 . . . ?
O1O Zr1 O2 C1 -55.1(2) . . . . ?
O1O Zr1 O2 C1 -30.83(9) 98 . . . ?
O1O Zr1 O2 C1 30.83(9) 4_575 . . . ?
O2 Zr1 O2 C1 116.03(3) 17_566 . . . ?
O2 Zr1 O2 C1 -116.03(3) 114_566 . . . ?
O2 Zr1 O2 C1 180.0 98 . . . ?
O1H Zr1 O2 C1 -79.51(13) . . . . ?
O1H Zr1 O2 C1 -40.71(5) 98 . . . ?
O1H Zr1 O2 C1 79.51(13) 99_575 . . . ?
O1H Zr1 O2 C1 40.71(5) 4_575 . . . ?
Zr1 O2 C1 O2 0.0 . . . 22_575 ?
Zr1 O2 C1 C2 180.0 . . . . ?
O2 C1 C2 C3 -14.9(4) 22_575 . . 120 ?
O2 C1 C2 C3 165.1(4) . . . 120 ?
O2 C1 C2 C3 -165.1(4) 22_575 . . . ?
O2 C1 C2 C3 14.9(4) . . . . ?
O2 C1 C2 C3 14.9(4) 22_575 . . 22_575 ?
O2 C1 C2 C3 -165.1(4) . . . 22_575 ?
O2 C1 C2 C3 165.1(4) 22_575 . . 99_575 ?
O2 C1 C2 C3 -14.9(4) . . . 99_575 ?
C3 C2 C3 C4 28.4(7) 120 . . . ?
C3 C2 C3 C4 0.000(14) 22_575 . . . ?
C3 C2 C3 C4 -82.6(2) 99_575 . . . ?
C1 C2 C3 C4 180.000(14) . . . . ?
C2 C3 C4 C5 0.00(3) . . . . ?
C3 C4 C5 C4 0.000(15) . . . 22_575 ?
C3 C4 C5 C4 -27.6(7) . . . 120 ?
C3 C4 C5 C4 82.3(2) . . . 99_575 ?
C3 C4 C5 C5 180.000(15) . . . 145_575 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1H H1 O1W 0.84 1.932(7) 2.772(7) 180.0(3) .

_diffrn_measured_fraction_theta_max 0.977
_diffrn_reflns_theta_full        33.58
_diffrn_measured_fraction_theta_full 0.977
_refine_diff_density_max         0.024
_refine_diff_density_min         -0.024
_refine_diff_density_rms         0.003
# SQUEEZE RESULTS (APPEND TO CIF)
# 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 0.344 -0.008 -0.005 11409 1892 ' '
_platon_squeeze_details          
;
;
_exptl_crystal_recrystallization_method 'solvothermal reaction'
_chemical_properties_physical    Moisture-sensitive
_exptl_crystal_preparation       'gas adsorption'
