# Electronic Supplementary Material (ESI) for Faraday Discussions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_mof_711
_audit_block_doi                 10.5517/ccdc.csd.cc27sygg
_database_code_depnum_ccdc_archive 'CCDC 2079556'
loop_
_audit_author_name
_audit_author_address
'Seungkyu Lee'
;UC Berkeley
United States of America
;
_audit_update_record             
;
2021-04-23 deposited with the CCDC.	2021-05-19 downloaded from the CCDC.
;
_audit_creation_date             2021-04-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        MOF-711
_chemical_formula_moiety         '0.25(C64 H32 O63.76 Zr12)'
_chemical_formula_sum            'C16 H8 O16 Zr3'
_chemical_formula_weight         729.88
_chemical_melting_point          ?
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 '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 0.0140 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -1.8230 0.6800 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           58
_space_group_name_H-M_alt        'P n n m'
_space_group_name_Hall           '-P 2 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'x-1/2, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   13.4687(15)
_cell_length_b                   14.8959(17)
_cell_length_c                   21.264(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4266.2(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4657
_cell_measurement_temperature    100
_cell_measurement_theta_max      53.2
_cell_measurement_theta_min      4.2
_shelx_estimated_absorpt_T_max   0.972
_shelx_estimated_absorpt_T_min   0.953
_exptl_absorpt_coefficient_mu    0.969
_exptl_absorpt_correction_T_max  0.6540
_exptl_absorpt_correction_T_min  0.5360
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1616 before'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.136
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1408
_exptl_crystal_preparation       'Solvothermal crystallization'
_exptl_crystal_recrystallization_method '120 C'
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0907
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            49267
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        27.706
_diffrn_reflns_theta_max         29.777
_diffrn_reflns_theta_min         1.820
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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     0.7749
_diffrn_source                   
;
Advanced Light Source, station 11.3.1
;
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3700
_reflns_number_total             4831
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         1.495
_refine_diff_density_min         -0.837
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       0.00200(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         4831
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0410
_refine_ls_restrained_S_all      0.999
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0702P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1068
_refine_ls_wR_factor_ref         0.1111
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O3) = Uanis(O4)
Uanis(O2) = Uanis(O1)
3. Others
 Sof(O3)=1-FVAR(1)
 Sof(O4)=FVAR(1)
 Sof(O1)=1-FVAR(2)
 Sof(O2)=FVAR(2)
4.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C5(H5), C3(H3)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.500000 0.500000 0.38498(2) 0.01488(13) Uani 1 2 d S T P . .
Zr3 Zr 0.64648(4) 0.39681(3) 0.500000 0.02450(14) Uani 1 2 d S T P . .
Zr2 Zr 0.61336(4) 0.63274(3) 0.500000 0.02492(15) Uani 1 2 d S T P . .
O12 O 0.11117(19) 0.07616(16) 0.16801(11) 0.0270(5) Uani 1 1 d . . . . .
O9 O 0.41633(19) 0.39964(16) 0.33172(11) 0.0260(5) Uani 1 1 d . . . . .
O11 O 0.2054(2) 0.1452(2) 0.09512(12) 0.0492(9) Uani 1 1 d . . . . .
O10 O 0.3414(3) 0.3138(2) 0.40500(13) 0.0577(10) Uani 1 1 d . . . . .
O6 O 0.8075(3) 0.4236(4) 0.500000 0.0685(17) Uani 1 2 d S T P A .
O7 O 0.7755(4) 0.6454(4) 0.500000 0.0696(17) Uani 1 2 d S T P A .
O5 O 0.6522(4) 0.2517(3) 0.500000 0.055(2) Uani 0.941(15) 2 d S T P A .
O8 O 0.5828(7) 0.7736(3) 0.500000 0.103(3) Uani 1 2 d S T P A .
C7 C 0.2297(3) 0.1803(3) 0.20230(18) 0.0428(11) Uani 1 1 d . . . . .
C8 C 0.1783(3) 0.1300(3) 0.15082(17) 0.0370(10) Uani 1 1 d . . . . .
C2 C 0.3167(4) 0.2791(3) 0.29780(18) 0.0439(11) Uani 1 1 d . . . . .
C1 C 0.3612(3) 0.3360(3) 0.34915(17) 0.0371(10) Uani 1 1 d . . . . .
C4 C 0.2512(4) 0.2116(3) 0.31226(19) 0.0624(17) Uani 1 1 d . . . . .
H4 H 0.235774 0.198580 0.354893 0.075 Uiso 1 1 calc R . . . .
C6 C 0.2075(4) 0.1623(3) 0.2639(2) 0.0605(15) Uani 1 1 d . . . . .
H6 H 0.161958 0.115738 0.273801 0.073 Uiso 1 1 calc R . . . .
C5 C 0.2979(4) 0.2469(4) 0.18848(19) 0.0604(16) Uani 1 1 d . . . . .
H5 H 0.314762 0.259054 0.145944 0.072 Uiso 1 1 calc R . . . .
C3 C 0.3416(4) 0.2957(4) 0.2362(2) 0.0594(15) Uani 1 1 d . . . . .
H3 H 0.389016 0.340868 0.226432 0.071 Uiso 1 1 calc R . . . .
O4 O 0.5193(5) 0.3643(4) 0.4363(3) 0.0236(9) Uani 0.491(7) 1 d . . . A 1
O3 O 0.5138(5) 0.4008(4) 0.4508(3) 0.0236(9) Uani 0.509(7) 1 d . . . A 2
O2 O 0.6525(6) 0.5183(6) 0.4364(4) 0.0232(11) Uani 0.463(8) 1 d . . . A 1
O1 O 0.6125(5) 0.5117(5) 0.4506(3) 0.0232(11) Uani 0.537(8) 1 d . . . A 2


_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 O12 2.190(2) 4 ?
Zr1 O12 2.190(2) 3 ?
Zr1 O9 2.188(2) . ?
Zr1 O9 2.188(2) 2_665 ?
Zr1 O4 2.312(6) 2_665 ?
Zr1 O4 2.312(6) . ?
Zr1 O3 2.044(6) 2_665 ?
Zr1 O3 2.044(6) . ?
Zr1 O2 2.343(8) 2_665 ?
Zr1 O2 2.343(8) . ?
Zr1 O1 2.067(7) 2_665 ?
Zr1 O1 2.067(7) . ?
Zr3 O11 2.261(3) 4 ?
Zr3 O11 2.261(3) 7_666 ?
Zr3 O6 2.205(5) . ?
Zr3 O5 2.163(4) . ?
Zr3 O4 2.236(7) 6_556 ?
Zr3 O4 2.236(7) . ?
Zr3 O3 2.072(7) . ?
Zr3 O3 2.072(7) 6_556 ?
Zr3 O2 2.260(8) . ?
Zr3 O2 2.260(8) 6_556 ?
Zr3 O1 2.060(7) . ?
Zr3 O1 2.060(7) 6_556 ?
Zr2 O10 2.255(3) 5_666 ?
Zr2 O10 2.255(3) 2_665 ?
Zr2 O7 2.192(5) . ?
Zr2 O8 2.138(5) . ?
Zr2 O4 2.243(7) 5_666 ?
Zr2 O4 2.243(7) 2_665 ?
Zr2 O3 2.068(7) 2_665 ?
Zr2 O3 2.068(7) 5_666 ?
Zr2 O2 2.239(8) . ?
Zr2 O2 2.239(8) 6_556 ?
Zr2 O1 2.087(7) 6_556 ?
Zr2 O1 2.087(7) . ?
O12 C8 1.262(5) . ?
O9 C1 1.260(5) . ?
O11 C8 1.260(5) . ?
O10 C1 1.261(5) . ?
C7 C8 1.497(5) . ?
C7 C6 1.371(6) . ?
C7 C5 1.384(6) . ?
C2 C1 1.507(5) . ?
C2 C4 1.372(6) . ?
C2 C3 1.375(6) . ?
C4 H4 0.9500 . ?
C4 C6 1.393(6) . ?
C6 H6 0.9500 . ?
C5 H5 0.9500 . ?
C5 C3 1.380(6) . ?
C3 H3 0.9500 . ?

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
O12 Zr1 O12 118.10(12) 3 4 ?
O12 Zr1 O4 140.6(2) 3 . ?
O12 Zr1 O4 73.33(18) 3 2_665 ?
O12 Zr1 O4 73.33(18) 4 . ?
O12 Zr1 O4 140.6(2) 4 2_665 ?
O12 Zr1 O2 141.2(2) 4 2_665 ?
O12 Zr1 O2 72.6(2) 4 . ?
O12 Zr1 O2 72.6(2) 3 2_665 ?
O12 Zr1 O2 141.2(2) 3 . ?
O9 Zr1 O12 74.67(10) . 3 ?
O9 Zr1 O12 74.46(10) . 4 ?
O9 Zr1 O12 74.67(10) 2_665 4 ?
O9 Zr1 O12 74.46(10) 2_665 3 ?
O9 Zr1 O9 117.66(12) 2_665 . ?
O9 Zr1 O4 141.60(19) 2_665 . ?
O9 Zr1 O4 72.86(19) 2_665 2_665 ?
O9 Zr1 O4 141.60(19) . 2_665 ?
O9 Zr1 O4 72.86(19) . . ?
O9 Zr1 O2 140.6(2) 2_665 2_665 ?
O9 Zr1 O2 140.6(2) . . ?
O9 Zr1 O2 73.2(2) . 2_665 ?
O9 Zr1 O2 73.2(2) 2_665 . ?
O4 Zr1 O4 123.6(3) 2_665 . ?
O4 Zr1 O2 77.1(3) 2_665 . ?
O4 Zr1 O2 77.4(3) . . ?
O4 Zr1 O2 77.4(3) 2_665 2_665 ?
O4 Zr1 O2 77.1(3) . 2_665 ?
O3 Zr1 O9 84.7(2) . . ?
O3 Zr1 O9 143.3(2) 2_665 . ?
O3 Zr1 O3 93.5(4) 2_665 . ?
O3 Zr1 O1 62.1(3) . . ?
O3 Zr1 O1 62.8(3) 2_665 . ?
O2 Zr1 O2 124.3(4) . 2_665 ?
O1 Zr1 O9 141.7(2) . . ?
O1 Zr1 O9 85.1(2) 2_665 . ?
O11 Zr3 O11 126.92(14) 7_666 4 ?
O6 Zr3 O11 72.83(11) . 7_666 ?
O6 Zr3 O11 72.83(11) . 4 ?
O6 Zr3 O4 142.41(18) . . ?
O6 Zr3 O4 142.41(18) . 6_556 ?
O6 Zr3 O2 79.6(3) . 6_556 ?
O6 Zr3 O2 79.6(3) . . ?
O5 Zr3 O11 73.21(10) . 7_666 ?
O5 Zr3 O11 73.21(10) . 4 ?
O5 Zr3 O6 98.4(2) . . ?
O5 Zr3 O4 79.1(2) . 6_556 ?
O5 Zr3 O4 79.1(2) . . ?
O5 Zr3 O2 143.0(2) . 6_556 ?
O5 Zr3 O2 143.0(2) . . ?
O4 Zr3 O11 138.64(19) 6_556 4 ?
O4 Zr3 O11 70.6(2) . 4 ?
O4 Zr3 O11 70.6(2) 6_556 7_666 ?
O4 Zr3 O11 138.64(19) . 7_666 ?
O4 Zr3 O4 74.5(3) . 6_556 ?
O4 Zr3 O2 124.3(3) 6_556 . ?
O4 Zr3 O2 80.7(3) 6_556 6_556 ?
O4 Zr3 O2 124.3(3) . 6_556 ?
O4 Zr3 O2 80.7(3) . . ?
O3 Zr3 O6 147.49(18) 6_556 . ?
O3 Zr3 O6 147.49(18) . . ?
O3 Zr3 O5 93.4(2) 6_556 . ?
O3 Zr3 O5 93.4(2) . . ?
O2 Zr3 O11 138.1(2) 6_556 4 ?
O2 Zr3 O11 138.1(2) . 7_666 ?
O2 Zr3 O11 71.0(2) . 4 ?
O2 Zr3 O11 71.0(2) 6_556 7_666 ?
O2 Zr3 O2 73.5(4) . 6_556 ?
O1 Zr3 O6 93.9(3) 6_556 . ?
O1 Zr3 O6 93.9(3) . . ?
O1 Zr3 O5 146.96(19) . . ?
O1 Zr3 O5 146.96(19) 6_556 . ?
O1 Zr3 O3 61.7(3) . . ?
O1 Zr3 O3 92.4(3) 6_556 . ?
O1 Zr3 O1 61.3(4) 6_556 . ?
O10 Zr2 O10 127.21(14) 5_666 2_665 ?
O7 Zr2 O10 72.58(11) . 2_665 ?
O7 Zr2 O10 72.58(11) . 5_666 ?
O7 Zr2 O4 142.41(18) . 5_666 ?
O7 Zr2 O4 142.41(18) . 2_665 ?
O7 Zr2 O2 80.3(3) . 6_556 ?
O7 Zr2 O2 80.3(3) . . ?
O8 Zr2 O10 72.87(13) . 2_665 ?
O8 Zr2 O10 72.87(13) . 5_666 ?
O8 Zr2 O7 96.2(3) . . ?
O8 Zr2 O4 80.1(3) . 5_666 ?
O8 Zr2 O4 80.1(3) . 2_665 ?
O8 Zr2 O2 142.4(2) . . ?
O8 Zr2 O2 142.4(2) . 6_556 ?
O4 Zr2 O10 138.5(2) 2_665 5_666 ?
O4 Zr2 O10 70.6(2) 2_665 2_665 ?
O4 Zr2 O10 138.5(2) 5_666 2_665 ?
O4 Zr2 O10 70.6(2) 5_666 5_666 ?
O4 Zr2 O4 74.3(4) 2_665 5_666 ?
O3 Zr2 O7 147.75(19) 5_666 . ?
O3 Zr2 O7 147.75(19) 2_665 . ?
O3 Zr2 O8 94.5(3) 2_665 . ?
O3 Zr2 O8 94.5(3) 5_666 . ?
O3 Zr2 O1 92.4(3) 5_666 . ?
O3 Zr2 O1 62.1(3) 5_666 6_556 ?
O3 Zr2 O1 62.1(3) 2_665 . ?
O3 Zr2 O1 92.4(3) 2_665 6_556 ?
O2 Zr2 O10 70.4(2) 6_556 5_666 ?
O2 Zr2 O10 138.3(2) 6_556 2_665 ?
O2 Zr2 O10 138.3(2) . 5_666 ?
O2 Zr2 O10 70.4(2) . 2_665 ?
O2 Zr2 O4 124.5(3) . 5_666 ?
O2 Zr2 O4 124.5(3) 6_556 2_665 ?
O2 Zr2 O4 80.7(3) . 2_665 ?
O2 Zr2 O4 80.7(3) 6_556 5_666 ?
O2 Zr2 O2 74.3(4) 6_556 . ?
O1 Zr2 O7 94.6(3) . . ?
O1 Zr2 O7 94.6(3) 6_556 . ?
O1 Zr2 O8 147.9(2) 6_556 . ?
O1 Zr2 O8 147.9(2) . . ?
O1 Zr2 O1 60.5(4) . 6_556 ?
C8 O12 Zr1 132.0(2) . 3_545 ?
C1 O9 Zr1 131.7(2) . . ?
C8 O11 Zr3 133.6(2) . 7_565 ?
C1 O10 Zr2 133.9(2) . 5_666 ?
C6 C7 C8 120.0(4) . . ?
C6 C7 C5 119.2(4) . . ?
C5 C7 C8 120.7(3) . . ?
O12 C8 C7 116.0(3) . . ?
O11 C8 O12 126.4(3) . . ?
O11 C8 C7 117.6(3) . . ?
C4 C2 C1 120.4(4) . . ?
C4 C2 C3 120.2(4) . . ?
C3 C2 C1 119.5(4) . . ?
O9 C1 O10 126.8(3) . . ?
O9 C1 C2 116.4(3) . . ?
O10 C1 C2 116.8(3) . . ?
C2 C4 H4 120.3 . . ?
C2 C4 C6 119.5(4) . . ?
C6 C4 H4 120.3 . . ?
C7 C6 C4 120.7(4) . . ?
C7 C6 H6 119.7 . . ?
C4 C6 H6 119.7 . . ?
C7 C5 H5 119.8 . . ?
C3 C5 C7 120.3(4) . . ?
C3 C5 H5 119.8 . . ?
C2 C3 C5 120.1(4) . . ?
C2 C3 H3 120.0 . . ?
C5 C3 H3 120.0 . . ?
Zr3 O4 Zr1 100.5(3) . . ?
Zr3 O4 Zr2 103.9(3) . 5_666 ?
Zr2 O4 Zr1 100.3(3) 5_666 . ?
Zr1 O3 Zr3 116.4(3) . . ?
Zr1 O3 Zr2 116.5(3) . 5_666 ?
Zr2 O3 Zr3 116.9(3) 5_666 . ?
Zr3 O2 Zr1 98.9(3) . . ?
Zr2 O2 Zr1 99.4(3) . . ?
Zr2 O2 Zr3 103.9(3) . . ?
Zr1 O1 Zr2 114.6(3) . . ?
Zr3 O1 Zr1 115.9(3) . . ?
Zr3 O1 Zr2 117.4(3) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.222 -0.437 -0.641 2553.4 1120.1 ?


_olex2_exptl_crystal_mounting_method 'The crystals was pick up with oil.'
_olex2_submission_original_sample_id MOF_711
_olex2_submission_special_instructions 'No special instructions were received'
