# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_dip428
_database_code_depnum_ccdc_archive 'CCDC 2113395'
loop_
_audit_author_name
_audit_author_address
'Taisiya Sukhikh'
;NIIC SB RAS
Russia
;
_audit_update_record             
;
2021-10-01 deposited with the CCDC.	2022-02-27 downloaded from the CCDC.
;
_audit_creation_date             2021-10-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C120 H64 N12 O38 Zr6, 32[C3 H7 N O]'
_chemical_formula_sum            'C216 H288 N44 O70 Zr6'
_chemical_formula_weight         5168.20
_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 0.0181 0.0091 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -0.1862 2.2449 '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      cubic
_space_group_IT_number           225
_space_group_name_H-M_alt        'F m -3 m'
_space_group_name_Hall           '-F 4 2 3'
loop_
_space_group_symop_operation_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                   32.8604(4)
_cell_length_b                   32.8604(4)
_cell_length_c                   32.8604(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     35482.9(13)
_cell_formula_units_Z            3.99936
_cell_measurement_reflns_used    3245
_cell_measurement_temperature    81(2)
_cell_measurement_theta_max      34.10
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   0.968
_shelx_estimated_absorpt_T_min   0.952
_exptl_absorpt_coefficient_mu    1.920
_exptl_absorpt_correction_T_max  0.7507
_exptl_absorpt_correction_T_min  0.6348
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0736 before and 0.0604 after correction. The Ratio of minimum to maximum transmission is 0.8456. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    0.967
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5648
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1443
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            37484
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        54.457
_diffrn_reflns_theta_max         54.457
_diffrn_reflns_theta_min         2.329
_diffrn_ambient_temperature      81(2)
_diffrn_detector                 PIXEL
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_diffrn_special_details          ?
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                892
_reflns_number_total             1150
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.629
_refine_diff_density_min         -0.739
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       0.000048(10)
_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   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     69
_refine_ls_number_reflns         1150
_refine_ls_number_restraints     70
_refine_ls_R_factor_all          0.0837
_refine_ls_R_factor_gt           0.0709
_refine_ls_restrained_S_all      1.152
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1621P)²+20.6300P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2006
_refine_ls_wR_factor_ref         0.2178
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups
2. Restrained distances
 N1-C1
 1.31 with sigma of 0.01
 O4_$2-N2_$3
 1.38 with sigma of 0.01
 N2_$3-C3_$1
 1.31 with sigma of 0.01
 C3-C3_$1
 1.42 with sigma of 0.01
 O3-N1
 1.38 with sigma of 0.01
 N1-N1_$1
 2.39 with sigma of 0.02
 N1-C1_$1
 2.23 with sigma of 0.02
 O3-C1
 2.14 with sigma of 0.02
 O3-C1_$1
 2.14 with sigma of 0.02
3. Restrained planarity
 O4_$2, N2_$2, N2_$3, C3, C3_$1
 with sigma of 0.1
 O3_$3, N1_$2, N1_$3, C2, C2_$5, C1_$2, C1_$3, C1_$4
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(C7) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C6) \\sim
Ueq, Uanis(C6) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C5)
\\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C4) \\sim Ueq,
Uanis(C4) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim
Ueq, Uanis(C3) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C3)
\\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C1) \\sim Ueq,
Uanis(C1) \\sim Ueq, Uanis(C1) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 C7, C6, C6, C5, C5, C4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: H1(0.08333) O4(0.0625) O3(0.0625) N2(0.125) N1(0.125) C3(0.25)
 H3(0.125) C1(0.25) H(0.125)
 Fixed Uiso: O4(0.1) O3(0.1) N2(0.1) N1(0.1)
 Fixed X: O3(0.318841)
 Fixed Y: O3(0.181161)
7.a Riding coordinates:
 O1(H1), C3(H3), C1(H)
7.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C5(H5)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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 0.07505(3) 0.000000 0.000000 0.0214(6) Uani 1 8 d S T P . .
O1 O 0.03639(19) -0.03639(19) 0.03639(19) 0.057(3) Uani 1 6 d S T P . .
H1 H 0.051135 -0.051130 0.051130 0.068 Uiso 0.5 6 d RS T P . .
O2 O 0.10813(15) 0.05812(15) 0.000000 0.0443(14) Uani 1 2 d S T P . .
O4 O 0.3061(11) 0.1939(11) -0.0764(17) 0.100 Uiso 0.125 2 d DS T P A 2
O3 O 0.318841 0.181161 -0.0262(10) 0.100 Uiso 0.0625 1 d DS T P B -1
N2 N 0.2705(14) 0.2045(14) -0.0962(15) 0.100 Uiso 0.125 1 d D . . A 2
N1 N 0.2777(3) 0.1720(4) -0.0201(8) 0.100 Uiso 0.125 1 d D . . B -1
C8 C 0.0957(2) 0.0957(2) 0.000000 0.055(3) Uani 1 4 d S T P . .
C7 C 0.1269(3) 0.1269(3) 0.000000 0.088(4) Uani 1 4 d S TU P . .
C6 C 0.1678(4) 0.1153(4) 0.000000 0.121(4) Uani 1 2 d S TU P . .
H6 H 0.175327 0.087354 0.000000 0.145 Uiso 1 2 calc RS T P . .
C5 C 0.1978(5) 0.1466(4) 0.000000 0.145(5) Uani 1 2 d S TU P . .
H5 H 0.225900 0.139667 0.000000 0.174 Uiso 1 2 calc RS T P . .
C4 C 0.1865(5) 0.1865(5) 0.000000 0.148(6) Uani 1 4 d S TU P C .
C2 C 0.2195(6) 0.2195(6) 0.000000 0.172(8) Uani 1 4 d S TU P . .
C3 C 0.2540(8) 0.2153(8) 0.0408(12) 0.137(14) Uani 0.25 1 d D U . C -2
H3 H 0.252118 0.195459 0.061718 0.164 Uiso 0.125 1 d R . . C -2
C1 C 0.2612(4) 0.2077(5) -0.0121(6) 0.071(8) Uani 0.25 1 d D U . B -1
H H 0.267340 0.180387 -0.019301 0.085 Uiso 0.125 1 d R . . B -3


_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 3.4879(14) 98 ?
Zr1 Zr1 3.4879(14) 17 ?
Zr1 Zr1 3.4879(14) 2 ?
Zr1 Zr1 3.4879(14) 113 ?
Zr1 O1 2.115(3) 100 ?
Zr1 O1 2.115(3) . ?
Zr1 O1 2.115(3) 99 ?
Zr1 O1 2.115(3) 2 ?
Zr1 O2 2.198(4) . ?
Zr1 O2 2.198(4) 5 ?
Zr1 O2 2.198(4) 12 ?
Zr1 O2 2.198(4) 106 ?
O2 C8 1.300(7) . ?
O4 N2 1.380(10) . ?
O4 N2 1.380(10) 174 ?
O3 N1 1.398(8) . ?
N2 N2 1.16(9) 174 ?
N1 C1 1.320(10) . ?
C8 C7 1.450(18) . ?
C7 C6 1.397(13) 6 ?
C7 C6 1.397(13) . ?
C6 C5 1.429(16) . ?
C5 C4 1.362(15) . ?
C4 C2 1.53(3) . ?
C2 C3 1.76(4) . ?
C2 C3 1.76(4) 104 ?
C2 C1 1.480(17) 104 ?
C2 C1 1.480(17) . ?
C2 C1 1.480(17) 99 ?
C1 C1 1.44(3) 174 ?

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 60.0 113 98 ?
Zr1 Zr1 Zr1 60.0 17 2 ?
Zr1 Zr1 Zr1 60.0 113 2 ?
Zr1 Zr1 Zr1 60.0 98 17 ?
Zr1 Zr1 Zr1 90.0 113 17 ?
Zr1 Zr1 Zr1 90.0 98 2 ?
O1 Zr1 Zr1 88.6(2) 100 98 ?
O1 Zr1 Zr1 34.46(13) 2 17 ?
O1 Zr1 Zr1 88.6(2) . 113 ?
O1 Zr1 Zr1 34.46(13) 100 2 ?
O1 Zr1 Zr1 88.6(2) 99 17 ?
O1 Zr1 Zr1 88.6(2) . 2 ?
O1 Zr1 Zr1 34.46(13) 100 113 ?
O1 Zr1 Zr1 34.46(13) . 98 ?
O1 Zr1 Zr1 88.6(2) 2 113 ?
O1 Zr1 Zr1 88.6(2) 99 2 ?
O1 Zr1 Zr1 34.46(13) . 17 ?
O1 Zr1 Zr1 88.6(2) 2 98 ?
O1 Zr1 Zr1 88.6(2) 100 17 ?
O1 Zr1 Zr1 34.46(13) 99 113 ?
O1 Zr1 Zr1 34.46(13) 2 2 ?
O1 Zr1 Zr1 34.46(13) 99 98 ?
O1 Zr1 O1 68.8(3) 99 100 ?
O1 Zr1 O1 68.8(3) 100 2 ?
O1 Zr1 O1 106.1(6) 99 2 ?
O1 Zr1 O1 106.1(6) 100 . ?
O1 Zr1 O1 68.8(3) 99 . ?
O1 Zr1 O1 68.8(3) 2 . ?
O1 Zr1 O2 142.04(6) 100 5 ?
O1 Zr1 O2 142.04(6) 100 12 ?
O1 Zr1 O2 78.8(2) 2 12 ?
O1 Zr1 O2 142.04(6) 2 5 ?
O1 Zr1 O2 78.8(2) . 12 ?
O1 Zr1 O2 78.8(2) . 5 ?
O1 Zr1 O2 78.8(2) 100 106 ?
O1 Zr1 O2 78.8(2) 100 . ?
O1 Zr1 O2 142.04(6) . 106 ?
O1 Zr1 O2 78.8(2) 99 5 ?
O1 Zr1 O2 142.04(6) . . ?
O1 Zr1 O2 142.04(6) 99 . ?
O1 Zr1 O2 142.04(6) 99 12 ?
O1 Zr1 O2 142.04(6) 2 106 ?
O1 Zr1 O2 78.8(2) 2 . ?
O1 Zr1 O2 78.8(2) 99 106 ?
O2 Zr1 Zr1 110.47(9) 106 98 ?
O2 Zr1 Zr1 110.47(9) . 17 ?
O2 Zr1 Zr1 164.64(14) . 98 ?
O2 Zr1 Zr1 110.47(9) 5 113 ?
O2 Zr1 Zr1 74.64(14) 5 98 ?
O2 Zr1 Zr1 164.64(14) 5 2 ?
O2 Zr1 Zr1 110.47(9) . 113 ?
O2 Zr1 Zr1 74.64(14) 12 17 ?
O2 Zr1 Zr1 110.47(9) 106 2 ?
O2 Zr1 Zr1 110.47(9) 12 2 ?
O2 Zr1 Zr1 74.64(14) . 2 ?
O2 Zr1 Zr1 110.47(9) 12 98 ?
O2 Zr1 Zr1 74.64(14) 106 113 ?
O2 Zr1 Zr1 110.47(9) 5 17 ?
O2 Zr1 Zr1 164.64(14) 12 113 ?
O2 Zr1 Zr1 164.64(14) 106 17 ?
O2 Zr1 O2 120.7(3) 12 106 ?
O2 Zr1 O2 75.84(12) 12 5 ?
O2 Zr1 O2 75.84(12) 106 . ?
O2 Zr1 O2 75.84(12) 12 . ?
O2 Zr1 O2 75.84(12) 106 5 ?
O2 Zr1 O2 120.7(3) 5 . ?
Zr1 O1 Zr1 111.1(3) . 17 ?
Zr1 O1 Zr1 111.1(3) . 98 ?
Zr1 O1 Zr1 111.1(3) 98 17 ?
C8 O2 Zr1 132.0(6) . . ?
N2 O4 N2 50(4) . 174 ?
N2 N2 O4 65(2) 174 . ?
C1 N1 O3 103.5(9) . . ?
O2 C8 O2 126.7(10) . 6 ?
O2 C8 C7 116.7(5) 6 . ?
O2 C8 C7 116.7(5) . . ?
C6 C7 C8 119.1(8) 6 . ?
C6 C7 C8 119.1(8) . . ?
C6 C7 C6 121.7(16) 6 . ?
C7 C6 C5 117.9(14) . . ?
C4 C5 C6 120.3(18) . . ?
C5 C4 C5 122(2) . 6 ?
C5 C4 C2 119.1(11) 6 . ?
C5 C4 C2 119.1(11) . . ?
C4 C2 C3 113.6(11) . . ?
C4 C2 C3 113.6(11) . 104 ?
C3 C2 C3 61(2) 104 . ?
C1 C2 C4 118.1(11) 104 . ?
C1 C2 C4 118.1(11) 99 . ?
C1 C2 C4 118.1(11) . . ?
C1 C2 C3 65.6(16) 104 104 ?
C1 C2 C3 92.1(15) 99 104 ?
C1 C2 C3 116.3(18) . 104 ?
C1 C2 C1 31.1(16) 99 . ?
C1 C2 C1 114.3(19) 104 . ?
C1 C2 C1 124(2) 99 104 ?
N1 C1 C2 131.8(15) . . ?
N1 C1 C1 109.8(7) . 174 ?
C1 C1 C2 118.1(11) 174 . ?

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 O2 C8 O2 0.0 . . . 6 ?
Zr1 O2 C8 C7 180.0 . . . . ?
O2 C8 C7 C6 0.0 6 . . 6 ?
O2 C8 C7 C6 180.0 . . . 6 ?
O2 C8 C7 C6 180.0 6 . . . ?
O2 C8 C7 C6 0.0 . . . . ?
O3 N1 C1 C2 -175.1(18) . . . . ?
O3 N1 C1 C1 -1.6(7) . . . 174 ?
C8 C7 C6 C5 180.0 . . . . ?
C7 C6 C5 C4 0.0 . . . . ?
C6 C7 C6 C5 0.0 6 . . . ?
C6 C5 C4 C5 0.0 . . . 6 ?
C6 C5 C4 C2 180.0 . . . . ?
C5 C4 C2 C3 -123.9(12) . . . 104 ?
C5 C4 C2 C3 56.1(12) 6 . . 104 ?
C5 C4 C2 C3 123.9(12) 6 . . . ?
C5 C4 C2 C3 -56.1(12) . . . . ?
C5 C4 C2 C1 -17.7(9) . . . 99 ?
C5 C4 C2 C1 162.3(9) . . . 104 ?
C5 C4 C2 C1 162.3(9) 6 . . 99 ?
C5 C4 C2 C1 -162.3(9) 6 . . . ?
C5 C4 C2 C1 -17.7(9) 6 . . 104 ?
C5 C4 C2 C1 17.7(9) . . . . ?
C4 C2 C1 N1 -7(3) . . . . ?
C4 C2 C1 C1 180.000(3) . . . 174 ?
C1 C2 C1 N1 92(2) 99 . . . ?
C1 C2 C1 N1 -152.7(18) 104 . . . ?
C1 C2 C1 C1 34.1(18) 104 . . 174 ?
C1 C2 C1 C1 -81.4(5) 99 . . 174 ?

_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 -0.529 -0.925 -0.651 23473.8 5171.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT201_dip428              
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s)
RESPONSE: Oxadiazole moiety is disordered over 8 proximate positions.
As a result, the corresponding ADPs were not refined.
;
_vrf_PLAT342_dip428              
;
PROBLEM: Low Bond Precision on C-C Bonds 0.0265 Ang
RESPONSE: Organic ligand is highly disordered, which results in
low bond presicion.
;
_vrf_PLAT420_dip428              
;
PROBLEM: D-H Bond Without Acceptor O1 --H1
RESPONSE: OH ligand likely forms contacts with highly disordered
solvate DMF molecules that were not located.
;
_vrf_PLAT973_dip428              
;
PROBLEM: Check Calcd Positive Resid. Density on Zr1 1.93 eA-3 
RESPONSE: This residual density is attributed to some unidentified
features of the structure and/or Fourier truncation ripples.
;
_vrf_THETM01_dip428              
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Crystals of the compound gave no detectable
diffraction below resolution d of 0.95 Ang even using CuK\a radiation
due to high porosity and violation of long-range order.
The structural model was refined using the data below d>0.95 Ang.
;
_exptl_crystal_preparation       Luminescent
