# Supplementary Information (SI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_2_sq_sq
_audit_block_doi                 10.5517/ccdc.csd.cc2kmvjl
_database_code_depnum_ccdc_archive 'CCDC 2372570'
loop_
_audit_author_name
_audit_author_address
'chao wei'
;Jinling Institute of Technology 
China
;
_audit_update_record             
;
2024-07-20 deposited with the CCDC.	2024-11-04 downloaded from the CCDC.
;
_audit_creation_date             2023-05-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C114 Cl12 N6 O28 Zr3'
_chemical_formula_sum            'C114 Cl12 N6 O28 Zr3'
_chemical_formula_weight         2600.26
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 '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           227
_space_group_name_H-M_alt        'F d -3 m'
_space_group_name_Hall           '-F 4vw 2vw 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x+1/4, z+1/4'
'-x+3/4, -y+1/4, z+1/2'
'y+3/4, -x, z+3/4'
'x, -y+1/4, -z+1/4'
'y+3/4, x+1/4, -z+1/2'
'-x+3/4, y, -z+3/4'
'-y, -x, -z'
'z, x, y'
'-x, z+1/4, y+1/4'
'-z+3/4, -x+1/4, y+1/2'
'x+3/4, -z, y+3/4'
'z, -x+1/4, -y+1/4'
'x+3/4, z+1/4, -y+1/2'
'-z+3/4, x, -y+3/4'
'-x, -z, -y'
'y, z, x'
'-z, -y, -x'
'-z+1/2, y+3/4, x+1/4'
'z+3/4, y+3/4, -x'
'z+1/4, -y, x+1/4'
'y, -z+1/4, -x+1/4'
'-y+1/4, -z+3/4, x+1/2'
'-y+1/4, z, -x+1/4'
'x, y+1/2, z+1/2'
'-y, x+3/4, z+3/4'
'-x+3/4, -y+3/4, z+1'
'y+3/4, -x+1/2, z+5/4'
'x, -y+3/4, -z+3/4'
'y+3/4, x+3/4, -z+1'
'-x+3/4, y+1/2, -z+5/4'
'-y, -x+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'-x, z+3/4, y+3/4'
'-z+3/4, -x+3/4, y+1'
'x+3/4, -z+1/2, y+5/4'
'z, -x+3/4, -y+3/4'
'x+3/4, z+3/4, -y+1'
'-z+3/4, x+1/2, -y+5/4'
'-x, -z+1/2, -y+1/2'
'y, z+1/2, x+1/2'
'-z, -y+1/2, -x+1/2'
'-z+1/2, y+5/4, x+3/4'
'z+3/4, y+5/4, -x+1/2'
'z+1/4, -y+1/2, x+3/4'
'y, -z+3/4, -x+3/4'
'-y+1/4, -z+5/4, x+1'
'-y+1/4, z+1/2, -x+3/4'
'x+1/2, y, z+1/2'
'-y+1/2, x+1/4, z+3/4'
'-x+5/4, -y+1/4, z+1'
'y+5/4, -x, z+5/4'
'x+1/2, -y+1/4, -z+3/4'
'y+5/4, x+1/4, -z+1'
'-x+5/4, y, -z+5/4'
'-y+1/2, -x, -z+1/2'
'z+1/2, x, y+1/2'
'-x+1/2, z+1/4, y+3/4'
'-z+5/4, -x+1/4, y+1'
'x+5/4, -z, y+5/4'
'z+1/2, -x+1/4, -y+3/4'
'x+5/4, z+1/4, -y+1'
'-z+5/4, x, -y+5/4'
'-x+1/2, -z, -y+1/2'
'y+1/2, z, x+1/2'
'-z+1/2, -y, -x+1/2'
'-z+1, y+3/4, x+3/4'
'z+5/4, y+3/4, -x+1/2'
'z+3/4, -y, x+3/4'
'y+1/2, -z+1/4, -x+3/4'
'-y+3/4, -z+3/4, x+1'
'-y+3/4, z, -x+3/4'
'x+1/2, y+1/2, z'
'-y+1/2, x+3/4, z+1/4'
'-x+5/4, -y+3/4, z+1/2'
'y+5/4, -x+1/2, z+3/4'
'x+1/2, -y+3/4, -z+1/4'
'y+5/4, x+3/4, -z+1/2'
'-x+5/4, y+1/2, -z+3/4'
'-y+1/2, -x+1/2, -z'
'z+1/2, x+1/2, y'
'-x+1/2, z+3/4, y+1/4'
'-z+5/4, -x+3/4, y+1/2'
'x+5/4, -z+1/2, y+3/4'
'z+1/2, -x+3/4, -y+1/4'
'x+5/4, z+3/4, -y+1/2'
'-z+5/4, x+1/2, -y+3/4'
'-x+1/2, -z+1/2, -y'
'y+1/2, z+1/2, x'
'-z+1/2, -y+1/2, -x'
'-z+1, y+5/4, x+1/4'
'z+5/4, y+5/4, -x'
'z+3/4, -y+1/2, x+1/4'
'y+1/2, -z+3/4, -x+1/4'
'-y+3/4, -z+5/4, x+1/2'
'-y+3/4, z+1/2, -x+1/4'
'-x, -y, -z'
'y, -x-1/4, -z-1/4'
'x-3/4, y-1/4, -z-1/2'
'-y-3/4, x, -z-3/4'
'-x, y-1/4, z-1/4'
'-y-3/4, -x-1/4, z-1/2'
'x-3/4, -y, z-3/4'
'y, x, z'
'-z, -x, -y'
'x, -z-1/4, -y-1/4'
'z-3/4, x-1/4, -y-1/2'
'-x-3/4, z, -y-3/4'
'-z, x-1/4, y-1/4'
'-x-3/4, -z-1/4, y-1/2'
'z-3/4, -x, y-3/4'
'x, z, y'
'-y, -z, -x'
'z, y, x'
'z-1/2, -y-3/4, -x-1/4'
'-z-3/4, -y-3/4, x'
'-z-1/4, y, -x-1/4'
'-y, z-1/4, x-1/4'
'y-1/4, z-3/4, -x-1/2'
'y-1/4, -z, x-1/4'
'-x, -y+1/2, -z+1/2'
'y, -x+1/4, -z+1/4'
'x-3/4, y+1/4, -z'
'-y-3/4, x+1/2, -z-1/4'
'-x, y+1/4, z+1/4'
'-y-3/4, -x+1/4, z'
'x-3/4, -y+1/2, z-1/4'
'y, x+1/2, z+1/2'
'-z, -x+1/2, -y+1/2'
'x, -z+1/4, -y+1/4'
'z-3/4, x+1/4, -y'
'-x-3/4, z+1/2, -y-1/4'
'-z, x+1/4, y+1/4'
'-x-3/4, -z+1/4, y'
'z-3/4, -x+1/2, y-1/4'
'x, z+1/2, y+1/2'
'-y, -z+1/2, -x+1/2'
'z, y+1/2, x+1/2'
'z-1/2, -y-1/4, -x+1/4'
'-z-3/4, -y-1/4, x+1/2'
'-z-1/4, y+1/2, -x+1/4'
'-y, z+1/4, x+1/4'
'y-1/4, z-1/4, -x'
'y-1/4, -z+1/2, x+1/4'
'-x+1/2, -y, -z+1/2'
'y+1/2, -x-1/4, -z+1/4'
'x-1/4, y-1/4, -z'
'-y-1/4, x, -z-1/4'
'-x+1/2, y-1/4, z+1/4'
'-y-1/4, -x-1/4, z'
'x-1/4, -y, z-1/4'
'y+1/2, x, z+1/2'
'-z+1/2, -x, -y+1/2'
'x+1/2, -z-1/4, -y+1/4'
'z-1/4, x-1/4, -y'
'-x-1/4, z, -y-1/4'
'-z+1/2, x-1/4, y+1/4'
'-x-1/4, -z-1/4, y'
'z-1/4, -x, y-1/4'
'x+1/2, z, y+1/2'
'-y+1/2, -z, -x+1/2'
'z+1/2, y, x+1/2'
'z, -y-3/4, -x+1/4'
'-z-1/4, -y-3/4, x+1/2'
'-z+1/4, y, -x+1/4'
'-y+1/2, z-1/4, x+1/4'
'y+1/4, z-3/4, -x'
'y+1/4, -z, x+1/4'
'-x+1/2, -y+1/2, -z'
'y+1/2, -x+1/4, -z-1/4'
'x-1/4, y+1/4, -z-1/2'
'-y-1/4, x+1/2, -z-3/4'
'-x+1/2, y+1/4, z-1/4'
'-y-1/4, -x+1/4, z-1/2'
'x-1/4, -y+1/2, z-3/4'
'y+1/2, x+1/2, z'
'-z+1/2, -x+1/2, -y'
'x+1/2, -z+1/4, -y-1/4'
'z-1/4, x+1/4, -y-1/2'
'-x-1/4, z+1/2, -y-3/4'
'-z+1/2, x+1/4, y-1/4'
'-x-1/4, -z+1/4, y-1/2'
'z-1/4, -x+1/2, y-3/4'
'x+1/2, z+1/2, y'
'-y+1/2, -z+1/2, -x'
'z+1/2, y+1/2, x'
'z, -y-1/4, -x-1/4'
'-z-1/4, -y-1/4, x'
'-z+1/4, y+1/2, -x-1/4'
'-y+1/2, z+1/4, x-1/4'
'y+1/4, z-1/4, -x-1/2'
'y+1/4, -z+1/2, x-1/4'

_cell_length_a                   44.5428(13)
_cell_length_b                   44.5428(13)
_cell_length_c                   44.5428(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     88376(8)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    9661
_cell_measurement_temperature    200.15
_cell_measurement_theta_max      60.483
_cell_measurement_theta_min      4.230
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.324
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.5966
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1201 before and 0.0676 after correction.
The Ratio of minimum to maximum transmission is 0.7935.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    0.782
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             20384
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0761
_diffrn_reflns_av_unetI/netI     0.0137
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       57
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       54
_diffrn_reflns_limit_k_min       -57
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_limit_l_min       -57
_diffrn_reflns_number            305326
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.523
_diffrn_reflns_theta_min         1.516
_diffrn_ambient_temperature      200.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4049
_reflns_number_total             4718
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.509
_refine_diff_density_min         -1.192
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       0.00034(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         4718
_refine_ls_number_restraints     150
_refine_ls_R_factor_all          0.0931
_refine_ls_R_factor_gt           0.0861
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1586P)²+555.5630P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2563
_refine_ls_wR_factor_ref         0.2667
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_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
Zr Zr 0.375000 0.81950(2) 0.375000 0.0228(3) Uani 1 4 d S T P . .
Cl1 Cl 0.2887(3) 0.63400(8) 0.61600(8) 0.450(6) Uani 1 2 d S TU P . .
Cl2 Cl 0.4674(3) 0.63715(12) 0.61285(12) 0.704(12) Uani 1 2 d S TU P . .
O1 O 0.40029(8) 0.84971(8) 0.40029(8) 0.0387(13) Uani 1 6 d S T P . .
O4 O 0.37618(7) 0.79434(8) 0.41786(8) 0.0767(10) Uani 1 1 d . U . . .
O5 O 0.34438(10) 0.84438(10) 0.40562(10) 0.0642(19) Uani 1 6 d S T P . .
O3 O 0.3273(5) 0.7135(2) 0.5365(2) 0.367(10) Uani 1 2 d S TU P . .
O2 O 0.4243(6) 0.7149(2) 0.5351(2) 0.596(19) Uani 1 2 d S TU P . .
N1 N 0.3779(4) 0.71390(18) 0.53610(18) 0.336(10) Uani 1 2 d S TU P . .
C1 C 0.4034(8) 0.7035(3) 0.5465(3) 0.430(12) Uani 1 2 d S TU P . .
C4 C 0.3762(2) 0.80435(10) 0.44565(10) 0.092(3) Uani 1 2 d S TU P . .
C6 C 0.3543(6) 0.6365(2) 0.6135(2) 0.312(11) Uani 1 2 d S TU P . .
C8 C 0.3801(4) 0.66958(17) 0.58042(17) 0.327(10) Uani 1 2 d S TU P . .
C10 C 0.4336(7) 0.6706(3) 0.5794(3) 0.472(14) Uani 1 2 d S TU P . .
C12 C 0.3785(3) 0.78041(12) 0.46959(12) 0.147(5) Uani 1 2 d S TU P . .
C14 C 0.3815(5) 0.6477(2) 0.6023(2) 0.329(10) Uani 1 2 d S TU P . .
C16 C 0.3784(3) 0.7497(2) 0.4583(3) 0.226(6) Uani 1 1 d . U . . .
C17 C 0.4082(6) 0.63643(16) 0.61357(16) 0.419(13) Uani 1 2 d S TU P . .
C9 C 0.3542(5) 0.67962(19) 0.57038(19) 0.335(10) Uani 1 2 d S TU P . .
C5 C 0.3785(5) 0.7376(2) 0.5124(2) 0.266(10) Uani 1 2 d S TU P . .
C11 C 0.3535(6) 0.70313(19) 0.54687(19) 0.320(10) Uani 1 2 d S TU P . .
C3 C 0.3791(3) 0.7280(3) 0.4816(3) 0.272(7) Uani 1 1 d . U . . .
C13 C 0.3245(6) 0.6685(3) 0.5815(3) 0.376(12) Uani 1 2 d S TU P . .
C7 C 0.4059(6) 0.6805(2) 0.5695(2) 0.413(11) Uani 1 2 d S TU P . .
C15 C 0.3287(7) 0.6478(2) 0.6022(2) 0.384(11) Uani 1 2 d S TU P . .
C2 C 0.4323(9) 0.6487(3) 0.6013(3) 0.518(13) Uani 1 2 d S TU P . .


_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
Zr Zr 3.4961(6) 130_566 ?
Zr Zr 3.4961(6) 170_466 ?
Zr Zr 3.4961(6) 33_554 ?
Zr Zr 3.4961(6) 124_756 ?
Zr O1 2.0854(15) 170_466 ?
Zr O1 2.0853(16) . ?
Zr O4 2.214(3) 117_656 ?
Zr O4 2.214(3) 114 ?
Zr O4 2.214(3) 7 ?
Zr O4 2.214(3) . ?
Zr O5 2.225(3) . ?
Zr O5 2.225(3) 124_756 ?
Cl1 Cl1 1.134(10) 5_566 ?
Cl1 C15 1.98(3) . ?
Cl2 Cl2 1.530(15) 5_566 ?
Cl2 C2 1.73(3) . ?
O4 C4 1.316(5) . ?
O3 C11 1.34(3) . ?
O2 C1 1.18(3) . ?
N1 C1 1.31(3) . ?
N1 C5 1.493(16) . ?
N1 C11 1.28(3) . ?
C1 C7 1.45(2) . ?
C4 C12 1.511(9) . ?
C6 C6 1.45(2) 5_566 ?
C6 C14 1.40(3) . ?
C6 C15 1.35(3) . ?
C8 C14 1.378(14) . ?
C8 C9 1.31(3) . ?
C8 C7 1.34(3) . ?
C10 C7 1.38(3) . ?
C10 C2 1.38(2) . ?
C12 C16 1.457(12) 130_566 ?
C12 C16 1.457(12) . ?
C14 C17 1.38(3) . ?
C16 C3 1.419(12) . ?
C17 C17 1.44(2) 5_566 ?
C17 C2 1.32(4) . ?
C9 C11 1.482(15) . ?
C9 C13 1.50(3) . ?
C5 C3 1.438(15) 130_566 ?
C5 C3 1.438(15) . ?
C13 C15 1.315(19) . ?

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
Zr Zr Zr 60.0 33_554 170_466 ?
Zr Zr Zr 60.0 124_756 33_554 ?
Zr Zr Zr 60.0 130_566 170_466 ?
Zr Zr Zr 60.0 130_566 124_756 ?
Zr Zr Zr 90.0 124_756 170_466 ?
Zr Zr Zr 90.0 130_566 33_554 ?
O1 Zr Zr 33.04(6) . 124_756 ?
O1 Zr Zr 33.04(6) 170_466 170_466 ?
O1 Zr Zr 85.73(14) . 170_466 ?
O1 Zr Zr 33.04(6) . 130_566 ?
O1 Zr Zr 85.73(14) . 33_554 ?
O1 Zr Zr 85.73(14) 170_466 130_566 ?
O1 Zr Zr 33.04(6) 170_466 33_554 ?
O1 Zr Zr 85.73(14) 170_466 124_756 ?
O1 Zr O1 99.6(3) . 170_466 ?
O1 Zr O4 81.26(17) . . ?
O1 Zr O4 81.26(17) . 114 ?
O1 Zr O4 143.63(8) . 7 ?
O1 Zr O4 143.63(8) 170_466 . ?
O1 Zr O4 143.63(8) . 117_656 ?
O1 Zr O4 143.63(8) 170_466 114 ?
O1 Zr O4 81.26(17) 170_466 117_656 ?
O1 Zr O4 81.26(17) 170_466 7 ?
O1 Zr O5 71.25(13) . . ?
O1 Zr O5 71.24(13) 170_466 124_756 ?
O1 Zr O5 71.24(13) . 124_756 ?
O1 Zr O5 71.25(13) 170_466 . ?
O4 Zr Zr 75.42(10) . 130_566 ?
O4 Zr Zr 165.35(10) 7 130_566 ?
O4 Zr Zr 109.94(9) 114 130_566 ?
O4 Zr Zr 165.35(10) . 33_554 ?
O4 Zr Zr 75.42(10) 117_656 170_466 ?
O4 Zr Zr 109.94(9) 117_656 33_554 ?
O4 Zr Zr 75.42(10) 114 124_756 ?
O4 Zr Zr 75.42(10) 7 33_554 ?
O4 Zr Zr 112.01(9) . 170_466 ?
O4 Zr Zr 112.01(9) 7 124_756 ?
O4 Zr Zr 109.94(9) 7 170_466 ?
O4 Zr Zr 165.35(10) 117_656 124_756 ?
O4 Zr Zr 109.94(9) . 124_756 ?
O4 Zr Zr 112.01(9) 114 33_554 ?
O4 Zr Zr 112.01(9) 117_656 130_566 ?
O4 Zr Zr 165.35(11) 114 170_466 ?
O4 Zr O4 119.2(2) 117_656 114 ?
O4 Zr O4 119.2(2) . 7 ?
O4 Zr O4 72.71(16) . 114 ?
O4 Zr O4 77.59(18) 7 114 ?
O4 Zr O4 72.71(16) 117_656 7 ?
O4 Zr O4 77.59(18) . 117_656 ?
O4 Zr O5 74.82(17) . . ?
O4 Zr O5 140.00(9) 7 . ?
O4 Zr O5 74.82(17) 114 124_756 ?
O4 Zr O5 74.82(17) 117_656 . ?
O4 Zr O5 140.00(9) 114 . ?
O4 Zr O5 74.82(17) 7 124_756 ?
O4 Zr O5 140.01(9) . 124_756 ?
O4 Zr O5 140.00(9) 117_656 124_756 ?
O5 Zr Zr 94.66(16) . 124_756 ?
O5 Zr Zr 94.66(16) 124_756 130_566 ?
O5 Zr Zr 94.66(16) . 33_554 ?
O5 Zr Zr 38.20(11) 124_756 33_554 ?
O5 Zr Zr 38.21(11) . 130_566 ?
O5 Zr Zr 94.66(16) 124_756 170_466 ?
O5 Zr Zr 38.20(11) 124_756 124_756 ?
O5 Zr Zr 38.21(11) . 170_466 ?
O5 Zr O5 120.2(4) 124_756 . ?
Cl1 Cl1 C15 116.1(6) 5_566 . ?
Cl2 Cl2 C2 115.1(11) 5_566 . ?
Zr O1 Zr 113.92(13) 130_566 . ?
Zr O1 Zr 113.92(13) 130_566 124_756 ?
Zr O1 Zr 113.92(13) 124_756 . ?
C4 O4 Zr 129.8(3) . . ?
Zr O5 Zr 103.6(2) 130_566 170_466 ?
Zr O5 Zr 103.6(2) 170_466 . ?
Zr O5 Zr 103.6(2) 130_566 . ?
C1 N1 C5 119.0(19) . . ?
C11 N1 C1 117.9(16) . . ?
C11 N1 C5 123.0(19) . . ?
O2 C1 N1 112.3(19) . . ?
O2 C1 C7 123(3) . . ?
N1 C1 C7 125(2) . . ?
O4 C4 O4 129.6(6) 130_566 . ?
O4 C4 C12 115.1(3) 130_566 . ?
O4 C4 C12 115.1(3) . . ?
C14 C6 C6 120.2(9) . 5_566 ?
C15 C6 C6 122.1(13) . 5_566 ?
C15 C6 C14 117.7(15) . . ?
C9 C8 C14 121.5(19) . . ?
C9 C8 C7 120.4(14) . . ?
C7 C8 C14 118.1(18) . . ?
C2 C10 C7 114(3) . . ?
C16 C12 C4 114.8(5) 130_566 . ?
C16 C12 C4 114.8(5) . . ?
C16 C12 C16 130.3(10) 130_566 . ?
C8 C14 C6 117.5(18) . . ?
C8 C14 C17 123.6(19) . . ?
C17 C14 C6 118.9(14) . . ?
C3 C16 C12 112.9(12) . . ?
C14 C17 C17 120.9(11) . 5_566 ?
C2 C17 C14 113.2(14) . . ?
C2 C17 C17 125.9(13) . 5_566 ?
C8 C9 C11 120(2) . . ?
C8 C9 C13 123.3(13) . . ?
C11 C9 C13 117(2) . . ?
C3 C5 N1 117.6(6) . . ?
C3 C5 N1 117.6(6) 130_566 . ?
C3 C5 C3 124.7(12) . 130_566 ?
O3 C11 C9 120(2) . . ?
N1 C11 O3 118.8(14) . . ?
N1 C11 C9 121(2) . . ?
C16 C3 C5 119.5(13) . . ?
C15 C13 C9 110(2) . . ?
C8 C7 C1 116(2) . . ?
C8 C7 C10 122.5(15) . . ?
C10 C7 C1 121(2) . . ?
C6 C15 Cl1 121.9(14) . . ?
C13 C15 Cl1 108(2) . . ?
C13 C15 C6 130(3) . . ?
C10 C2 Cl2 113(3) . . ?
C17 C2 Cl2 119.1(17) . . ?
C17 C2 C10 128(3) . . ?

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
Zr O4 C4 O4 -1.4(13) . . . 130_566 ?
Zr O4 C4 C12 -177.5(6) . . . . ?
Cl2 Cl2 C2 C10 180.000(3) 5_566 . . . ?
Cl2 Cl2 C2 C17 0.000(4) 5_566 . . . ?
O4 C4 C12 C16 3.6(14) 130_566 . . 130_566 ?
O4 C4 C12 C16 179.7(9) 130_566 . . . ?
O4 C4 C12 C16 -179.7(9) . . . 130_566 ?
O4 C4 C12 C16 -3.6(14) . . . . ?
O2 C1 C7 C8 180.000(5) . . . . ?
O2 C1 C7 C10 0.000(5) . . . . ?
N1 C1 C7 C8 0.000(5) . . . . ?
N1 C1 C7 C10 180.000(4) . . . . ?
N1 C5 C3 C16 177.3(14) . . . . ?
C1 N1 C5 C3 89.4(18) . . . . ?
C1 N1 C5 C3 -89.4(18) . . . 130_566 ?
C1 N1 C11 O3 180.001(2) . . . . ?
C1 N1 C11 C9 0.000(4) . . . . ?
C4 C12 C16 C3 -177.2(10) . . . . ?
C6 C6 C14 C8 180.000(3) 5_566 . . . ?
C6 C6 C14 C17 0.001(5) 5_566 . . . ?
C6 C6 C15 Cl1 0.000(3) 5_566 . . . ?
C6 C6 C15 C13 179.999(4) 5_566 . . . ?
C6 C14 C17 C17 -0.001(3) . . . 5_566 ?
C6 C14 C17 C2 180.000(4) . . . . ?
C8 C14 C17 C17 180.000(3) . . . 5_566 ?
C8 C14 C17 C2 0.000(5) . . . . ?
C8 C9 C11 O3 180.000(3) . . . . ?
C8 C9 C11 N1 0.000(5) . . . . ?
C8 C9 C13 C15 -0.001(5) . . . . ?
C12 C16 C3 C5 3(2) . . . . ?
C14 C6 C15 Cl1 180.000(4) . . . . ?
C14 C6 C15 C13 0.000(6) . . . . ?
C14 C8 C9 C11 180.000(3) . . . . ?
C14 C8 C9 C13 0.000(5) . . . . ?
C14 C8 C7 C1 180.000(4) . . . . ?
C14 C8 C7 C10 0.000(6) . . . . ?
C14 C17 C2 Cl2 180.000(2) . . . . ?
C14 C17 C2 C10 0.000(6) . . . . ?
C16 C12 C16 C3 -2(2) 130_566 . . . ?
C17 C17 C2 Cl2 0.001(4) 5_566 . . . ?
C17 C17 C2 C10 180.001(4) 5_566 . . . ?
C9 C8 C14 C6 0.000(3) . . . . ?
C9 C8 C14 C17 180.000(3) . . . . ?
C9 C8 C7 C1 0.000(6) . . . . ?
C9 C8 C7 C10 180.000(4) . . . . ?
C9 C13 C15 Cl1 180.000(2) . . . . ?
C9 C13 C15 C6 0.001(5) . . . . ?
C5 N1 C1 O2 0.000(4) . . . . ?
C5 N1 C1 C7 180.000(3) . . . . ?
C5 N1 C11 O3 0.000(3) . . . . ?
C5 N1 C11 C9 180.000(2) . . . . ?
C11 N1 C1 O2 180.000(4) . . . . ?
C11 N1 C1 C7 0.000(5) . . . . ?
C11 N1 C5 C3 90.6(18) . . . 130_566 ?
C11 N1 C5 C3 -90.6(18) . . . . ?
C11 C9 C13 C15 180.000(3) . . . . ?
C3 C5 C3 C16 -4(3) 130_566 . . . ?
C13 C9 C11 O3 -0.001(3) . . . . ?
C13 C9 C11 N1 180.000(3) . . . . ?
C7 C8 C14 C6 180.000(5) . . . . ?
C7 C8 C14 C17 0.000(4) . . . . ?
C7 C8 C9 C11 0.000(6) . . . . ?
C7 C8 C9 C13 180.000(3) . . . . ?
C7 C10 C2 Cl2 180.000(3) . . . . ?
C7 C10 C2 C17 0.000(6) . . . . ?
C15 C6 C14 C8 0.000(4) . . . . ?
C15 C6 C14 C17 180.000(3) . . . . ?
C2 C10 C7 C1 180.000(4) . . . . ?
C2 C10 C7 C8 0.000(4) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_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 0.000 0.000 0.000 339 56 ' '
2 0.305 -0.095 -0.087 52222 9050 ' '
3 0.250 0.000 0.250 339 56 ' '
4 0.500 0.000 0.500 339 56 ' '
5 0.750 0.000 0.750 339 56 ' '
6 0.250 0.250 0.000 339 56 ' '
7 0.000 0.250 0.250 339 56 ' '
8 0.750 0.250 0.500 339 56 ' '
9 0.500 0.250 0.750 339 56 ' '
10 0.500 0.500 0.000 339 56 ' '
11 0.750 0.500 0.250 339 56 ' '
12 0.000 0.500 0.500 339 56 ' '
13 0.250 0.500 0.750 339 56 ' '
14 0.750 0.750 0.000 339 56 ' '
15 0.500 0.750 0.250 339 56 ' '
16 0.250 0.750 0.500 339 56 ' '
17 0.000 0.750 0.750 339 56 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
