# Electronic Supplementary Material (ESI) for ChemComm.
# 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_NU-6000-Assyn
_database_code_depnum_ccdc_archive 'CCDC 2015123'
loop_
_audit_author_name
_audit_author_address
'Zhiyong Lu'
;Hohai University
China
;
_audit_update_record             
;
2020-07-09 deposited with the CCDC.	2021-02-16 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT220_NU-6000-Assyn       
;
PROBLEM: Non-Solvent Resd 1   C   Ueq(max)/Ueq(min) Range        6.4 Ratio
RESPONSE: This is related to the somewhat large thermal ellipsoids of the coordinated benzate molecule. 
;
_vrf_PLAT241_NU-6000-Assyn       
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of         O8 Check
RESPONSE: This is related to the large thermal ellipsoids of the coordinated benzate molecule. 
;
_vrf_PLAT242_NU-6000-Assyn       
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        Zr2 Check
RESPONSE: This is related to the large thermal ellipsoids of the coordinated benzate molecule. 
;
_vrf_PLAT934_NU-6000-Assyn       
;
PROBLEM: Number of (Iobs-Icalc)/SigmaW &gt; 10 Outliers ....          7 Check
RESPONSE: These are low angle reflections that seem to be influenced by the beamstop. Removing the reflections from the refinement does not noticably influence the final result. 
;
# end Validation Reply Form


_audit_creation_date             2020-05-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        NU-6000-Assyn
_chemical_formula_moiety         'C90 H51 O32 Zr6'
_chemical_formula_sum            'C90 H51 O32 Zr6'
_chemical_formula_weight         2191.63
_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'
H H 0.0000 0.0000 '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           221
_space_group_name_H-M_alt        'P m -3 m'
_space_group_name_Hall           '-P 4 2 3'
loop_
_space_group_symop_operation_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, -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'

_cell_length_a                   34.8374(5)
_cell_length_b                   34.8374(5)
_cell_length_c                   34.8374(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     42280.2(18)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9967
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.11
_cell_measurement_theta_min      2.41
_shelx_estimated_absorpt_T_max   0.864
_shelx_estimated_absorpt_T_min   0.864
_exptl_absorpt_coefficient_mu    0.320
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.6345
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2014/2 (Bruker,2014/2) was used for absorption correction.
wR2(int) was 0.0813 before and 0.0701 after correction.
The Ratio of minimum to maximum transmission is 0.8516.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.689
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       'Truncated cuboctahedron'
_exptl_crystal_F_000             8696.0
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0809
_diffrn_reflns_av_unetI/netI     0.0486
_diffrn_reflns_Laue_measured_fraction_full 0.945
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            68608
_diffrn_reflns_point_group_measured_fraction_full 0.945
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.738
_diffrn_reflns_theta_min         0.827
_diffrn_ambient_temperature      99.96
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and 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                4504
_reflns_number_total             6840
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    ?
_refine_diff_density_max         1.551
_refine_diff_density_min         -1.158
_refine_diff_density_rms         0.138
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.177
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         6842
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.1213
_refine_ls_R_factor_gt           0.0937
_refine_ls_restrained_S_all      1.229
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.2000P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2965
_refine_ls_wR_factor_ref         0.3184
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 O8-C13
 1.3 with sigma of 0.02
 C13-C14
 1.39 with sigma of 0.02
 C14-C15 = C15-C16 = C16-C17
 1.39 with sigma of 0.02
 C14-C16 = C15-C17
 2.38 with sigma of 0.02
 C14-C17
 2.7 with sigma of 0.02
3. Restrained planarity
 O8, C13, C14, C15, C16, C17
 with sigma of 0.1
4. Rigid bond restraints
 Zr2, O8
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
O7 \\sim C18: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
O8 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02
6.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C11(H11), C10(H10), C7(H7), C4(H4), C6(H6), C17(H17), C15(H15),
 C16(H16), C18(H18)
;
_atom_sites_solution_hydrogens   geom
_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
Zr1 Zr 0.72361(2) 0.34754(2) 0.65246(2) 0.0500(3) Uani 1 2 d S T P . .
Zr2 Zr 0.74705(2) 0.32443(2) 0.74705(2) 0.0573(4) Uani 1 2 d S TU P . .
O4 O 0.69023(12) 0.30977(12) 0.74991(16) 0.0576(14) Uani 1 2 d S T P . .
O3 O 0.66860(16) 0.33140(16) 0.66860(16) 0.055(2) Uani 1 6 d S T P . .
O5 O 0.71153(11) 0.28847(11) 0.63295(17) 0.0576(14) Uani 1 2 d S T P . .
O1 O 0.77296(12) 0.38415(12) 0.66790(14) 0.0706(12) Uani 1 1 d . . . . .
O2 O 0.78598(12) 0.37119(14) 0.73037(14) 0.0751(13) Uani 1 1 d . . . . .
O6 O 0.7404(2) 0.2596(2) 0.7404(2) 0.086(3) Uani 1 6 d S T P . .
C1 C 0.7925(2) 0.3875(2) 0.6985(2) 0.078(2) Uani 1 1 d . . . . .
C2 C 0.82711(17) 0.41348(18) 0.6962(2) 0.0713(19) Uani 1 1 d . . . . .
O7 O 0.7020(2) 0.3579(2) 0.59442(18) 0.146(2) Uani 1 1 d . U . . .
C5 C 0.89227(19) 0.45778(18) 0.6910(3) 0.0736(19) Uani 1 1 d . . . . .
O8 O 0.7518(4) 0.3009(4) 0.8057(2) 0.226(4) Uani 1 1 d D U . . .
C3 C 0.8382(2) 0.4268(2) 0.6601(2) 0.083(2) Uani 1 1 d . . . . .
H3 H 0.8234 0.4213 0.6378 0.100 Uiso 1 1 calc R . . . .
C12 C 1.0000 0.4798(2) 0.6875(4) 0.081(3) Uani 1 2 d S T P . .
C8 C 0.92971(16) 0.48040(16) 0.6888(2) 0.075(2) Uani 1 1 d . . . . .
C11 C 1.0000 0.4003(3) 0.6861(4) 0.096(4) Uani 1 2 d S T P . .
H11 H 1.0000 0.3730 0.6851 0.116 Uiso 1 2 calc RS T P . .
C9 C 0.96469(16) 0.45872(17) 0.6869(3) 0.082(2) Uani 1 1 d . . . . .
C10 C 0.96547(19) 0.41880(18) 0.6868(3) 0.101(3) Uani 1 1 d . . . . .
H10 H 0.9422 0.4046 0.6873 0.121 Uiso 1 1 calc R . . . .
C7 C 0.8466(2) 0.4216(2) 0.7292(3) 0.088(2) Uani 1 1 d . . . . .
H7 H 0.8382 0.4123 0.7534 0.105 Uiso 1 1 calc R . . . .
C4 C 0.8728(2) 0.4490(2) 0.6581(3) 0.093(2) Uani 1 1 d . . . . .
H4 H 0.8821 0.4577 0.6339 0.111 Uiso 1 1 calc R . . . .
C6 C 0.8816(2) 0.4453(2) 0.7255(3) 0.094(2) Uani 1 1 d . . . . .
H6 H 0.8963 0.4517 0.7476 0.113 Uiso 1 1 calc R . . . .
C13 C 0.7194(6) 0.2806(6) 0.8228(6) 0.299(6) Uani 1 2 d DS TU P . .
C17 C 0.6835(8) 0.3165(8) 0.9342(8) 0.455(11) Uani 1 2 d DS TU P . .
H17 H 0.6785 0.3215 0.9606 0.546 Uiso 1 2 calc RS T P . .
C14 C 0.7062(5) 0.2938(5) 0.8623(6) 0.369(7) Uani 1 2 d DS TU P . .
C15 C 0.7264(7) 0.3238(7) 0.8812(7) 0.421(8) Uani 1 1 d D U . . .
H15 H 0.7492 0.3342 0.8705 0.506 Uiso 1 1 calc R . . . .
C16 C 0.7117(8) 0.3380(7) 0.9164(7) 0.450(9) Uani 1 1 d D U . . .
H16 H 0.7209 0.3613 0.9273 0.540 Uiso 1 1 calc R . . . .
C18 C 0.6736(4) 0.3264(4) 0.5744(6) 0.191(5) Uani 1 2 d S TU P . .
H18 H 0.6756 0.3244 0.5473 0.230 Uiso 1 2 calc RS T 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
Zr1 Zr1 3.5052(12) 12_665 ?
Zr1 Zr1 3.5052(12) 6_566 ?
Zr1 Zr2 3.4889(11) 6_566 ?
Zr1 Zr2 3.4890(11) . ?
Zr1 O4 2.074(6) 6_566 ?
Zr1 O3 2.075(2) . ?
Zr1 O5 2.208(3) . ?
Zr1 O5 2.208(3) 12_665 ?
Zr1 O1 2.207(4) 42_566 ?
Zr1 O1 2.207(4) . ?
Zr1 O7 2.187(7) 42_566 ?
Zr1 O7 2.187(7) . ?
Zr2 Zr1 3.4891(11) 12_665 ?
Zr2 Zr2 3.5214(13) 12_665 ?
Zr2 Zr2 3.5214(13) 6_566 ?
Zr2 O4 2.047(3) . ?
Zr2 O4 2.046(3) 6_566 ?
Zr2 O5 2.295(6) 12_665 ?
Zr2 O2 2.198(5) 48 ?
Zr2 O2 2.198(5) . ?
Zr2 O6 2.283(6) . ?
Zr2 O8 2.209(9) . ?
Zr2 O8 2.209(9) 48 ?
O4 Zr1 2.074(6) 12_665 ?
O4 Zr2 2.046(3) 12_665 ?
O3 Zr1 2.075(2) 12_665 ?
O3 Zr1 2.075(2) 6_566 ?
O5 Zr1 2.208(3) 6_566 ?
O5 Zr2 2.295(6) 6_566 ?
O1 C1 1.272(9) . ?
O2 C1 1.266(9) . ?
O6 Zr2 2.283(6) 12_665 ?
O6 Zr2 2.283(6) 6_566 ?
C1 C2 1.509(9) . ?
C2 C3 1.395(10) . ?
C2 C7 1.363(10) . ?
O7 C18 1.634(11) . ?
C5 C8 1.526(8) . ?
C5 C4 1.366(10) . ?
C5 C6 1.332(10) . ?
O8 C13 1.459(11) . ?
C3 H3 0.9500 . ?
C3 C4 1.436(10) . ?
C12 C12 1.408(16) 2_765 ?
C12 C9 1.433(7) . ?
C12 C9 1.433(7) 28_755 ?
C8 C8 1.366(11) 27_565 ?
C8 C9 1.435(8) . ?
C11 H11 0.9500 . ?
C11 C10 1.365(8) . ?
C11 C10 1.365(8) 28_755 ?
C9 C10 1.391(9) . ?
C10 H10 0.9500 . ?
C7 H7 0.9500 . ?
C7 C6 1.479(10) . ?
C4 H4 0.9500 . ?
C6 H6 0.9500 . ?
C13 O8 1.459(11) 37_665 ?
C13 C14 1.521(17) . ?
C17 H17 0.9500 . ?
C17 C16 1.383(16) 37_665 ?
C17 C16 1.384(16) . ?
C14 C15 1.422(17) 37_665 ?
C14 C15 1.422(17) . ?
C15 H15 0.9500 . ?
C15 C16 1.418(16) . ?
C16 H16 0.9500 . ?
C18 O7 1.634(11) 37_665 ?
C18 H18 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
Zr1 Zr1 Zr1 60.0 6_566 12_665 ?
Zr2 Zr1 Zr1 90.135(14) . 6_566 ?
Zr2 Zr1 Zr1 90.135(14) 6_566 12_665 ?
Zr2 Zr1 Zr1 59.848(14) . 12_665 ?
Zr2 Zr1 Zr1 59.846(14) 6_566 6_566 ?
Zr2 Zr1 Zr2 60.62(3) 6_566 . ?
O4 Zr1 Zr1 82.17(13) 6_566 6_566 ?
O4 Zr1 Zr1 82.17(13) 6_566 12_665 ?
O4 Zr1 Zr2 31.91(5) 6_566 6_566 ?
O4 Zr1 Zr2 31.90(5) 6_566 . ?
O4 Zr1 O3 93.7(3) 6_566 . ?
O4 Zr1 O5 71.83(17) 6_566 . ?
O4 Zr1 O5 71.83(17) 6_566 12_665 ?
O4 Zr1 O1 82.41(18) 6_566 42_566 ?
O4 Zr1 O1 82.41(18) 6_566 . ?
O4 Zr1 O7 147.4(2) 6_566 . ?
O4 Zr1 O7 147.4(2) 6_566 42_566 ?
O3 Zr1 Zr1 32.36(10) . 12_665 ?
O3 Zr1 Zr1 32.36(10) . 6_566 ?
O3 Zr1 Zr2 84.1(2) . . ?
O3 Zr1 Zr2 84.1(2) . 6_566 ?
O3 Zr1 O5 69.81(14) . . ?
O3 Zr1 O5 69.81(14) . 12_665 ?
O3 Zr1 O1 144.10(12) . 42_566 ?
O3 Zr1 O1 144.10(12) . . ?
O3 Zr1 O7 88.7(3) . 42_566 ?
O3 Zr1 O7 88.7(3) . . ?
O5 Zr1 Zr1 37.45(10) 12_665 12_665 ?
O5 Zr1 Zr1 94.76(11) . 12_665 ?
O5 Zr1 Zr1 94.76(11) 12_665 6_566 ?
O5 Zr1 Zr1 37.45(10) . 6_566 ?
O5 Zr1 Zr2 96.91(16) 12_665 6_566 ?
O5 Zr1 Zr2 96.91(16) . . ?
O5 Zr1 Zr2 40.12(16) . 6_566 ?
O5 Zr1 Zr2 40.12(16) 12_665 . ?
O5 Zr1 O5 122.5(3) . 12_665 ?
O1 Zr1 Zr1 163.62(13) . 6_566 ?
O1 Zr1 Zr1 112.24(11) . 12_665 ?
O1 Zr1 Zr1 163.62(13) 42_566 12_665 ?
O1 Zr1 Zr1 112.24(12) 42_566 6_566 ?
O1 Zr1 Zr2 73.80(13) 42_566 6_566 ?
O1 Zr1 Zr2 107.89(13) . 6_566 ?
O1 Zr1 Zr2 73.80(13) . . ?
O1 Zr1 Zr2 107.89(13) 42_566 . ?
O1 Zr1 O5 75.13(15) 42_566 . ?
O1 Zr1 O5 75.13(15) . 12_665 ?
O1 Zr1 O5 139.65(17) 42_566 12_665 ?
O1 Zr1 O5 139.65(17) . . ?
O1 Zr1 O1 71.0(2) 42_566 . ?
O7 Zr1 Zr1 114.3(2) . 12_665 ?
O7 Zr1 Zr1 82.7(2) . 6_566 ?
O7 Zr1 Zr1 114.3(2) 42_566 6_566 ?
O7 Zr1 Zr1 82.7(2) 42_566 12_665 ?
O7 Zr1 Zr2 116.7(2) 42_566 . ?
O7 Zr1 Zr2 172.6(2) . . ?
O7 Zr1 Zr2 172.6(2) 42_566 6_566 ?
O7 Zr1 Zr2 116.7(2) . 6_566 ?
O7 Zr1 O5 138.2(3) 42_566 . ?
O7 Zr1 O5 138.2(3) . 12_665 ?
O7 Zr1 O5 78.6(3) . . ?
O7 Zr1 O5 78.7(3) 42_566 12_665 ?
O7 Zr1 O1 76.9(2) 42_566 . ?
O7 Zr1 O1 113.4(2) . . ?
O7 Zr1 O1 76.9(2) . 42_566 ?
O7 Zr1 O1 113.4(2) 42_566 42_566 ?
O7 Zr1 O7 65.0(4) 42_566 . ?
Zr1 Zr2 Zr1 60.31(3) . 12_665 ?
Zr1 Zr2 Zr2 89.865(14) 12_665 6_566 ?
Zr1 Zr2 Zr2 59.690(15) . 6_566 ?
Zr1 Zr2 Zr2 89.864(14) . 12_665 ?
Zr1 Zr2 Zr2 59.690(15) 12_665 12_665 ?
Zr2 Zr2 Zr2 60.0 12_665 6_566 ?
O4 Zr2 Zr1 32.39(16) . 12_665 ?
O4 Zr2 Zr1 82.95(17) . . ?
O4 Zr2 Zr1 32.39(16) 6_566 . ?
O4 Zr2 Zr1 82.95(17) 6_566 12_665 ?
O4 Zr2 Zr2 30.64(15) . 12_665 ?
O4 Zr2 Zr2 81.83(14) . 6_566 ?
O4 Zr2 Zr2 81.83(14) 6_566 12_665 ?
O4 Zr2 Zr2 30.64(15) 6_566 6_566 ?
O4 Zr2 O4 91.8(3) . 6_566 ?
O4 Zr2 O5 70.51(18) . 12_665 ?
O4 Zr2 O5 70.51(18) 6_566 12_665 ?
O4 Zr2 O2 84.21(19) 6_566 . ?
O4 Zr2 O2 142.6(2) 6_566 48 ?
O4 Zr2 O2 84.21(19) . 48 ?
O4 Zr2 O2 142.6(2) . . ?
O4 Zr2 O6 70.1(3) 6_566 . ?
O4 Zr2 O6 70.1(3) . . ?
O4 Zr2 O8 86.3(4) . . ?
O4 Zr2 O8 143.0(4) 6_566 . ?
O4 Zr2 O8 86.3(4) 6_566 48 ?
O4 Zr2 O8 143.0(4) . 48 ?
O5 Zr2 Zr1 38.31(8) 12_665 . ?
O5 Zr2 Zr1 38.31(8) 12_665 12_665 ?
O5 Zr2 Zr2 94.37(11) 12_665 6_566 ?
O5 Zr2 Zr2 94.37(11) 12_665 12_665 ?
O2 Zr2 Zr1 73.96(13) 48 12_665 ?
O2 Zr2 Zr1 110.48(14) 48 . ?
O2 Zr2 Zr1 73.96(13) . . ?
O2 Zr2 Zr1 110.48(14) . 12_665 ?
O2 Zr2 Zr2 109.70(12) . 6_566 ?
O2 Zr2 Zr2 163.82(13) . 12_665 ?
O2 Zr2 Zr2 163.82(13) 48 6_566 ?
O2 Zr2 Zr2 109.70(12) 48 12_665 ?
O2 Zr2 O5 73.17(17) . 12_665 ?
O2 Zr2 O5 73.17(17) 48 12_665 ?
O2 Zr2 O2 77.1(2) . 48 ?
O2 Zr2 O6 140.28(14) . . ?
O2 Zr2 O6 140.28(14) 48 . ?
O2 Zr2 O8 118.2(3) 48 48 ?
O2 Zr2 O8 74.0(4) . 48 ?
O2 Zr2 O8 74.0(4) 48 . ?
O2 Zr2 O8 118.2(3) . . ?
O6 Zr2 Zr1 96.3(3) . 12_665 ?
O6 Zr2 Zr1 96.3(3) . . ?
O6 Zr2 Zr2 39.54(19) . 12_665 ?
O6 Zr2 Zr2 39.54(19) . 6_566 ?
O6 Zr2 O5 122.1(3) . 12_665 ?
O8 Zr2 Zr1 111.9(3) 48 . ?
O8 Zr2 Zr1 111.9(3) . 12_665 ?
O8 Zr2 Zr1 167.8(3) 48 12_665 ?
O8 Zr2 Zr1 167.8(3) . . ?
O8 Zr2 Zr2 77.9(3) . 12_665 ?
O8 Zr2 Zr2 113.1(3) . 6_566 ?
O8 Zr2 Zr2 113.1(3) 48 12_665 ?
O8 Zr2 Zr2 77.9(3) 48 6_566 ?
O8 Zr2 O5 141.3(4) 48 12_665 ?
O8 Zr2 O5 141.3(4) . 12_665 ?
O8 Zr2 O6 74.5(4) 48 . ?
O8 Zr2 O6 74.5(4) . . ?
O8 Zr2 O8 73.9(7) . 48 ?
Zr2 O4 Zr1 115.70(17) 12_665 12_665 ?
Zr2 O4 Zr1 115.70(17) . 12_665 ?
Zr2 O4 Zr2 118.7(3) . 12_665 ?
Zr1 O3 Zr1 115.29(19) . 12_665 ?
Zr1 O3 Zr1 115.29(19) . 6_566 ?
Zr1 O3 Zr1 115.29(19) 6_566 12_665 ?
Zr1 O5 Zr1 105.1(2) . 6_566 ?
Zr1 O5 Zr2 101.57(19) . 6_566 ?
Zr1 O5 Zr2 101.57(19) 6_566 6_566 ?
C1 O1 Zr1 132.4(4) . . ?
C1 O2 Zr2 132.5(4) . . ?
Zr2 O6 Zr2 100.9(4) . 12_665 ?
Zr2 O6 Zr2 100.9(4) . 6_566 ?
Zr2 O6 Zr2 100.9(4) 6_566 12_665 ?
O1 C1 C2 116.0(7) . . ?
O2 C1 O1 126.7(6) . . ?
O2 C1 C2 117.4(7) . . ?
C3 C2 C1 117.9(7) . . ?
C7 C2 C1 118.5(7) . . ?
C7 C2 C3 123.6(6) . . ?
C18 O7 Zr1 119.5(8) . . ?
C4 C5 C8 119.9(7) . . ?
C6 C5 C8 116.8(7) . . ?
C6 C5 C4 123.1(7) . . ?
C13 O8 Zr2 119.8(13) . . ?
C2 C3 H3 121.4 . . ?
C2 C3 C4 117.1(7) . . ?
C4 C3 H3 121.4 . . ?
C12 C12 C9 120.8(4) 2_765 . ?
C12 C12 C9 120.8(4) 2_765 28_755 ?
C9 C12 C9 118.3(7) . 28_755 ?
C8 C8 C5 121.1(3) 27_565 . ?
C8 C8 C9 121.7(3) 27_565 . ?
C9 C8 C5 117.2(5) . . ?
C10 C11 H11 118.2 28_755 . ?
C10 C11 H11 118.2 . . ?
C10 C11 C10 123.5(9) . 28_755 ?
C12 C9 C8 117.3(6) . . ?
C10 C9 C12 119.7(6) . . ?
C10 C9 C8 122.9(6) . . ?
C11 C10 C9 119.4(6) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C2 C7 H7 121.5 . . ?
C2 C7 C6 117.0(8) . . ?
C6 C7 H7 121.5 . . ?
C5 C4 C3 119.7(7) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C5 C6 C7 119.4(8) . . ?
C5 C6 H6 120.3 . . ?
C7 C6 H6 120.3 . . ?
O8 C13 O8 125.8(18) 37_665 . ?
O8 C13 C14 117.1(9) . . ?
O8 C13 C14 117.1(9) 37_665 . ?
C16 C17 H17 117.7 37_665 . ?
C16 C17 H17 117.7 . . ?
C16 C17 C16 124.7(19) 37_665 . ?
C15 C14 C13 119.5(8) . . ?
C15 C14 C13 119.5(8) 37_665 . ?
C15 C14 C15 120.7(16) 37_665 . ?
C14 C15 H15 120.6 . . ?
C16 C15 C14 118.8(15) . . ?
C16 C15 H15 120.6 . . ?
C17 C16 C15 117.1(15) . . ?
C17 C16 H16 121.5 . . ?
C15 C16 H16 121.5 . . ?
O7 C18 O7 129.2(14) . 37_665 ?
O7 C18 H18 115.4 . . ?
O7 C18 H18 115.4 37_665 . ?

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 -0.009 -0.018 -0.010 32467 7683 ' '
_platon_squeeze_details          ?



_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'solvothermal reaction'
_exptl_crystal_preparation       Luminescent,Catalytic
####################################################################### 
# 
# 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_NU-6000-Activated

_database_code_depnum_ccdc_archive 'CCDC 2015124'
loop_
_audit_author_name
_audit_author_address
'Zhiyong Lu'
;Hohai University
China
;
_audit_update_record             
;
2020-07-09 deposited with the CCDC.	2021-02-16 downloaded from the CCDC.
;
_audit_creation_date             2020-07-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        NU-6000-Activated
_chemical_formula_moiety         'C66 H33 O32 Zr6 [+ solvent]'
_chemical_formula_sum            'C66 H33 O32 Zr6 [+ solvent]'
_chemical_formula_weight         1885.24
_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'
I I -0.3257 6.8362 '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           221
_space_group_name_H-M_alt        'P m -3 m'
_space_group_name_Hall           '-P 4 2 3'
loop_
_space_group_symop_operation_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, -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'

_cell_length_a                   34.81190(10)
_cell_length_b                   34.81190(10)
_cell_length_c                   34.81190(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     42187.4(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    27582
_cell_measurement_temperature    101(2)
_cell_measurement_theta_max      71.6890
_cell_measurement_theta_min      2.1930
_shelx_estimated_absorpt_T_max   0.935
_shelx_estimated_absorpt_T_min   0.935
_exptl_absorpt_coefficient_mu    2.607
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.69410
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.71a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.594
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             7400
_exptl_crystal_preparation       'Solvothermal synthesis,Luminescent,catalytic'
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_unetI/netI     0.0163
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            74794
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.213
_diffrn_reflns_theta_min         2.198
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      101(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     85.00 136.00   0.50   20.06    --   55.83  96.00-114.00  102
  2  ω     26.00 105.00   0.50   20.06    --  111.65 -96.00 136.00  158
  3  ω    -92.00 -41.00   0.50    5.02    --    0.00-178.00-180.00  102
  4  ω    103.00 137.00   0.50   20.06    --   55.83   0.00 -30.00   68
  5  ω    103.00 137.00   0.50   20.06    --   55.83   0.00 -60.00   68
  6  ω    -52.00 -23.00   0.50   20.06    -- -106.00  45.00 120.00   58
  7  ω    -52.00 -23.00   0.50   20.06    -- -106.00  45.00-120.00   58
  8  ω    -52.00 -23.00   0.50   20.06    -- -106.00  45.00-180.00   58
  9  ω    -52.00 -23.00   0.50   20.06    -- -106.00  45.00-150.00   58
 10  ω    -89.00  -5.00   0.50    5.02    --    0.00 -19.00  30.00  168
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0185163000
_diffrn_orient_matrix_UB_12      -0.0376233000
_diffrn_orient_matrix_UB_13      -0.0141532000
_diffrn_orient_matrix_UB_21      -0.0400360000
_diffrn_orient_matrix_UB_22      0.0157770000
_diffrn_orient_matrix_UB_23      0.0103710000
_diffrn_orient_matrix_UB_31      -0.0037257000
_diffrn_orient_matrix_UB_32      0.0171218000
_diffrn_orient_matrix_UB_33      -0.0406222000
_diffrn_oxdiff_digest_frames     
;
01f62e683702176f61b8c8237b9bd61158000252804
;
_diffrn_oxdiff_digest_hkl        
;
01d5d0c73e4422fd1cc3f122bf55cf28dd0b38
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6664
_reflns_number_total             7975
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.41.71a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.71a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.71a (Rigaku OD, 2020)'
_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    ?
_refine_diff_density_max         0.715
_refine_diff_density_min         -0.737
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         7743
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0467
_refine_ls_restrained_S_all      1.058
_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)+(0.0629P)²+39.7906P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1282
_refine_ls_wR_factor_ref         0.1320
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
C9 \\sim C10 \\sim C11: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.04
Zr2 \\sim O7: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C10(H10), C11(H11)
;
_atom_sites_solution_hydrogens   geom
_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
Zr1 Zr 0.65136(2) 0.65136(2) 0.72273(2) 0.05228(13) Uani 1 2 d S T P . .
Zr2 Zr 0.67432(2) 0.74583(2) 0.74583(2) 0.06236(14) Uani 1 2 d S TU P . .
O4 O 0.66568(10) 0.66568(10) 0.66568(10) 0.0568(14) Uani 1 6 d S T P . .
O6 O 0.68873(7) 0.68873(7) 0.75156(10) 0.0729(10) Uani 1 2 d S T P . .
O1 O 0.61391(6) 0.77177(6) 0.66752(7) 0.0665(6) Uani 1 1 d . . . . .
O2 O 0.62809(7) 0.78560(6) 0.72895(7) 0.0717(7) Uani 1 1 d . . . . .
O5 O 0.63246(11) 0.70942(7) 0.70942(7) 0.0738(10) Uani 1 2 d S T P . .
O3 O 0.73862(12) 0.73862(12) 0.73862(12) 0.0734(17) Uani 1 6 d S T P . .
C2 C 0.58633(9) 0.82666(8) 0.69544(12) 0.0677(9) Uani 1 1 d . . . . .
C1 C 0.61123(9) 0.79176(8) 0.69729(11) 0.0647(9) Uani 1 1 d . . . . .
O8 O 0.63996(13) 0.59277(8) 0.70160(10) 0.1371(14) Uani 1 1 d . . . . .
C5 C 0.54162(8) 0.89253(8) 0.69046(13) 0.0722(11) Uani 1 1 d . . . . .
C8 C 0.51941(8) 0.92919(7) 0.68845(14) 0.0796(12) Uani 1 1 d . . . . .
C12 C 0.52023(11) 1.0000 0.68692(19) 0.0767(17) Uani 1 2 d S T P . .
C9 C 0.54093(8) 0.96460(8) 0.68767(15) 0.0856(13) Uani 1 1 d . U . . .
C3 C 0.57315(10) 0.83950(9) 0.66051(12) 0.0747(10) Uani 1 1 d . . . . .
H3 H 0.5791 0.8255 0.6379 0.090 Uiso 1 1 calc R . . . .
C4 C 0.55119(10) 0.87289(9) 0.65792(14) 0.0821(12) Uani 1 1 d . . . . .
H4 H 0.5429 0.8820 0.6335 0.099 Uiso 1 1 calc R . . . .
C6 C 0.55421(11) 0.87942(10) 0.72565(14) 0.0838(12) Uani 1 1 d . . . . .
H6 H 0.5474 0.8930 0.7483 0.101 Uiso 1 1 calc R . . . .
C7 C 0.57696(11) 0.84632(10) 0.72842(13) 0.0825(11) Uani 1 1 d . . . . .
H7 H 0.5858 0.8376 0.7527 0.099 Uiso 1 1 calc R . . . .
C10 C 0.58103(9) 0.96545(9) 0.68796(16) 0.1034(16) Uani 1 1 d . U . . .
H10 H 0.5950 0.9420 0.6879 0.124 Uiso 1 1 calc R . . . .
C11 C 0.60070(13) 1.0000 0.6884(3) 0.115(3) Uani 1 2 d S TU P . .
H11 H 0.6280 1.0000 0.6890 0.138 Uiso 1 2 calc RS T P . .
O7 O 0.69742(15) 0.80359(15) 0.7580(2) 0.268(4) Uani 1 1 d . U . . .


_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 3.5136(5) 9 ?
Zr1 Zr1 3.5136(5) 5 ?
Zr1 Zr2 3.4785(6) . ?
Zr1 Zr2 3.4784(6) 5 ?
Zr1 O4 2.1075(16) . ?
Zr1 O6 2.095(4) . ?
Zr1 O1 2.2203(18) 5 ?
Zr1 O1 2.2203(18) 43 ?
Zr1 O5 2.1755(18) . ?
Zr1 O5 2.1755(18) 5 ?
Zr1 O8 2.204(3) . ?
Zr1 O8 2.204(3) 38 ?
Zr2 Zr1 3.4785(5) 9 ?
Zr2 Zr2 3.5208(6) 9 ?
Zr2 Zr2 3.5208(6) 5 ?
Zr2 O6 2.0599(18) . ?
Zr2 O6 2.0599(18) 9 ?
Zr2 O2 2.203(2) . ?
Zr2 O2 2.203(2) 43 ?
Zr2 O5 2.310(4) . ?
Zr2 O3 2.266(3) . ?
Zr2 O7 2.206(5) 43 ?
Zr2 O7 2.207(5) . ?
O4 Zr1 2.1076(16) 9 ?
O4 Zr1 2.1076(16) 5 ?
O6 Zr2 2.0598(18) 5 ?
O1 Zr1 2.2203(19) 9 ?
O1 C1 1.252(4) . ?
O2 C1 1.267(4) . ?
O5 Zr1 2.1755(18) 9 ?
O3 Zr2 2.267(3) 5 ?
O3 Zr2 2.267(3) 9 ?
C2 C1 1.494(4) . ?
C2 C3 1.374(5) . ?
C2 C7 1.376(5) . ?
C5 C8 1.494(4) . ?
C5 C4 1.365(6) . ?
C5 C6 1.379(6) . ?
C8 C8 1.351(6) 28_655 ?
C8 C9 1.443(4) . ?
C12 C12 1.408(7) 2_675 ?
C12 C9 1.428(3) . ?
C12 C9 1.428(3) 27_575 ?
C9 C10 1.396(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.394(4) . ?
C4 H4 0.9500 . ?
C6 H6 0.9500 . ?
C6 C7 1.401(4) . ?
C7 H7 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.384(4) . ?
C11 C10 1.384(4) 27_575 ?
C11 H11 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
Zr1 Zr1 Zr1 60.0 5 9 ?
Zr2 Zr1 Zr1 90.060(6) . 5 ?
Zr2 Zr1 Zr1 90.060(6) 5 9 ?
Zr2 Zr1 Zr1 59.666(6) . 9 ?
Zr2 Zr1 Zr1 59.664(6) 5 5 ?
Zr2 Zr1 Zr2 60.807(14) 5 . ?
O4 Zr1 Zr1 33.53(7) . 5 ?
O4 Zr1 Zr1 33.53(7) . 9 ?
O4 Zr1 Zr2 86.56(14) . . ?
O4 Zr1 Zr2 86.56(14) . 5 ?
O4 Zr1 O1 143.46(5) . 5 ?
O4 Zr1 O1 143.46(5) . 43 ?
O4 Zr1 O5 69.58(9) . 5 ?
O4 Zr1 O5 69.58(9) . . ?
O4 Zr1 O8 86.95(16) . 38 ?
O4 Zr1 O8 86.96(16) . . ?
O6 Zr1 Zr1 84.24(8) . 5 ?
O6 Zr1 Zr1 84.24(8) . 9 ?
O6 Zr1 Zr2 32.85(3) . 5 ?
O6 Zr1 Zr2 32.84(3) . . ?
O6 Zr1 O4 99.08(18) . . ?
O6 Zr1 O1 80.74(10) . 43 ?
O6 Zr1 O1 80.74(10) . 5 ?
O6 Zr1 O5 73.32(12) . 5 ?
O6 Zr1 O5 73.32(11) . . ?
O6 Zr1 O8 147.77(11) . 38 ?
O6 Zr1 O8 147.77(11) . . ?
O1 Zr1 Zr1 163.50(7) 5 9 ?
O1 Zr1 Zr1 111.38(5) 43 9 ?
O1 Zr1 Zr1 163.50(7) 43 5 ?
O1 Zr1 Zr1 111.38(5) 5 5 ?
O1 Zr1 Zr2 73.60(6) 5 5 ?
O1 Zr1 Zr2 73.60(6) 43 . ?
O1 Zr1 Zr2 108.62(7) 43 5 ?
O1 Zr1 Zr2 108.62(7) 5 . ?
O1 Zr1 O1 72.93(11) 5 43 ?
O5 Zr1 Zr1 36.14(6) . 9 ?
O5 Zr1 Zr1 93.63(7) 5 9 ?
O5 Zr1 Zr1 93.63(7) . 5 ?
O5 Zr1 Zr1 36.14(6) 5 5 ?
O5 Zr1 Zr2 97.00(11) . 5 ?
O5 Zr1 Zr2 40.57(11) . . ?
O5 Zr1 Zr2 97.00(11) 5 . ?
O5 Zr1 Zr2 40.57(11) 5 5 ?
O5 Zr1 O1 75.57(8) . 43 ?
O5 Zr1 O1 141.80(10) . 5 ?
O5 Zr1 O1 75.57(8) 5 5 ?
O5 Zr1 O1 141.80(10) 5 43 ?
O5 Zr1 O5 121.11(17) 5 . ?
O5 Zr1 O8 137.24(15) . . ?
O5 Zr1 O8 137.24(15) 5 38 ?
O5 Zr1 O8 79.41(16) 5 . ?
O5 Zr1 O8 79.41(16) . 38 ?
O8 Zr1 Zr1 83.76(11) . 5 ?
O8 Zr1 Zr1 114.74(9) . 9 ?
O8 Zr1 Zr1 114.73(9) 38 5 ?
O8 Zr1 Zr1 83.76(11) 38 9 ?
O8 Zr1 Zr2 173.37(10) 38 5 ?
O8 Zr1 Zr2 173.37(10) . . ?
O8 Zr1 Zr2 117.38(12) 38 . ?
O8 Zr1 Zr2 117.38(12) . 5 ?
O8 Zr1 O1 76.04(11) 38 43 ?
O8 Zr1 O1 76.04(11) . 5 ?
O8 Zr1 O1 112.65(12) . 43 ?
O8 Zr1 O1 112.65(12) 38 5 ?
O8 Zr1 O8 63.6(2) 38 . ?
Zr1 Zr2 Zr1 60.669(13) 9 . ?
Zr1 Zr2 Zr2 59.594(7) 9 9 ?
Zr1 Zr2 Zr2 89.938(6) . 9 ?
Zr1 Zr2 Zr2 59.594(7) . 5 ?
Zr1 Zr2 Zr2 89.939(6) 9 5 ?
Zr2 Zr2 Zr2 60.0 9 5 ?
O6 Zr2 Zr1 33.48(10) 9 9 ?
O6 Zr2 Zr1 33.48(10) . . ?
O6 Zr2 Zr1 85.66(11) . 9 ?
O6 Zr2 Zr1 85.66(11) 9 . ?
O6 Zr2 Zr2 31.28(8) . 5 ?
O6 Zr2 Zr2 84.04(8) . 9 ?
O6 Zr2 Zr2 31.28(8) 9 9 ?
O6 Zr2 Zr2 84.04(8) 9 5 ?
O6 Zr2 O6 97.32(19) . 9 ?
O6 Zr2 O2 81.93(10) . 43 ?
O6 Zr2 O2 81.93(10) 9 . ?
O6 Zr2 O2 144.12(12) 9 43 ?
O6 Zr2 O2 144.12(12) . . ?
O6 Zr2 O5 71.16(12) 9 . ?
O6 Zr2 O5 71.17(12) . . ?
O6 Zr2 O3 70.32(13) 9 . ?
O6 Zr2 O3 70.32(13) . . ?
O6 Zr2 O7 90.5(2) 9 . ?
O6 Zr2 O7 90.5(2) . 43 ?
O6 Zr2 O7 140.53(17) . . ?
O6 Zr2 O7 140.54(17) 9 43 ?
O2 Zr2 Zr1 74.05(6) . 9 ?
O2 Zr2 Zr1 111.39(7) 43 9 ?
O2 Zr2 Zr1 74.05(6) 43 . ?
O2 Zr2 Zr1 111.39(7) . . ?
O2 Zr2 Zr2 163.95(6) 43 9 ?
O2 Zr2 Zr2 163.95(6) . 5 ?
O2 Zr2 Zr2 109.15(6) . 9 ?
O2 Zr2 Zr2 109.15(6) 43 5 ?
O2 Zr2 O2 78.55(12) 43 . ?
O2 Zr2 O5 74.79(9) 43 . ?
O2 Zr2 O5 74.79(9) . . ?
O2 Zr2 O3 139.61(7) . . ?
O2 Zr2 O3 139.61(7) 43 . ?
O2 Zr2 O7 112.86(19) 43 . ?
O2 Zr2 O7 75.22(15) . . ?
O2 Zr2 O7 112.86(19) . 43 ?
O2 Zr2 O7 75.22(15) 43 43 ?
O5 Zr2 Zr1 37.77(4) . 9 ?
O5 Zr2 Zr1 37.77(4) . . ?
O5 Zr2 Zr2 93.32(7) . 5 ?
O5 Zr2 Zr2 93.32(7) . 9 ?
O3 Zr2 Zr1 95.54(14) . 9 ?
O3 Zr2 Zr1 95.54(14) . . ?
O3 Zr2 Zr2 39.04(10) . 5 ?
O3 Zr2 Zr2 39.04(10) . 9 ?
O3 Zr2 O5 120.09(18) . . ?
O7 Zr2 Zr1 118.4(2) 43 . ?
O7 Zr2 Zr1 171.72(13) . . ?
O7 Zr2 Zr1 118.4(2) . 9 ?
O7 Zr2 Zr1 171.72(13) 43 9 ?
O7 Zr2 Zr2 83.01(18) 43 5 ?
O7 Zr2 Zr2 112.75(12) 43 9 ?
O7 Zr2 Zr2 112.75(12) . 5 ?
O7 Zr2 Zr2 83.01(18) . 9 ?
O7 Zr2 O5 146.65(17) . . ?
O7 Zr2 O5 146.65(17) 43 . ?
O7 Zr2 O3 76.25(19) . . ?
O7 Zr2 O3 76.25(18) 43 . ?
O7 Zr2 O7 61.1(4) 43 . ?
Zr1 O4 Zr1 112.94(13) . 9 ?
Zr1 O4 Zr1 112.94(13) 9 5 ?
Zr1 O4 Zr1 112.94(13) . 5 ?
Zr2 O6 Zr1 113.67(12) 5 . ?
Zr2 O6 Zr1 113.67(12) . . ?
Zr2 O6 Zr2 117.43(16) 5 . ?
C1 O1 Zr1 132.9(2) . 9 ?
C1 O2 Zr2 132.60(19) . . ?
Zr1 O5 Zr1 107.71(13) . 9 ?
Zr1 O5 Zr2 101.66(12) . . ?
Zr1 O5 Zr2 101.66(12) 9 . ?
Zr2 O3 Zr2 101.9(2) . 9 ?
Zr2 O3 Zr2 101.9(2) 9 5 ?
Zr2 O3 Zr2 101.9(2) . 5 ?
C3 C2 C1 119.8(3) . . ?
C3 C2 C7 119.8(3) . . ?
C7 C2 C1 120.4(4) . . ?
O1 C1 O2 126.3(3) . . ?
O1 C1 C2 117.4(3) . . ?
O2 C1 C2 116.4(3) . . ?
C4 C5 C8 121.0(4) . . ?
C4 C5 C6 119.6(3) . . ?
C6 C5 C8 119.3(4) . . ?
C8 C8 C5 121.17(15) 28_655 . ?
C8 C8 C9 121.29(15) 28_655 . ?
C9 C8 C5 117.5(2) . . ?
C12 C12 C9 120.31(17) 2_675 . ?
C12 C12 C9 120.32(17) 2_675 27_575 ?
C9 C12 C9 119.3(4) . 27_575 ?
C12 C9 C8 118.4(3) . . ?
C10 C9 C8 122.5(3) . . ?
C10 C9 C12 119.1(3) . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.8(4) . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 119.9(4) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C5 C6 H6 119.6 . . ?
C5 C6 C7 120.9(4) . . ?
C7 C6 H6 119.6 . . ?
C2 C7 C6 119.1(4) . . ?
C2 C7 H7 120.5 . . ?
C6 C7 H7 120.5 . . ?
C9 C10 H10 119.6 . . ?
C11 C10 C9 120.9(3) . . ?
C11 C10 H10 119.6 . . ?
C10 C11 C10 120.7(4) 27_575 . ?
C10 C11 H11 119.7 . . ?
C10 C11 H11 119.7 27_575 . ?

_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 -0.015 -0.027 -0.016 31942 7282 ' '
_olex2_exptl_crystal_mounting_method Loop
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.462
_oxdiff_exptl_absorpt_empirical_full_min 0.617
