# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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. 
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data_664_gfa_0m
_database_code_depnum_ccdc_archive 'CCDC 2159612'
loop_
_audit_author_name
_audit_author_address
'Hao Wang'
;Shenzhen Polytechnic
China
;
_audit_update_record             
;
2022-03-17 deposited with the CCDC.	2022-07-01 downloaded from the CCDC.
;
_audit_creation_date             2021-09-24
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C372 H204 O256 Zr48, 6(C2.965 O11.985 Zr2.224)'
_chemical_formula_sum            'C389.79 H204 O327.91 Zr61.34'
_chemical_formula_weight         15728.99
_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'
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           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                   29.9798(6)
_cell_length_b                   29.9798(6)
_cell_length_c                   29.9798(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     26945.5(16)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    7495
_cell_measurement_temperature    200.0
_cell_measurement_theta_max      68.269
_cell_measurement_theta_min      2.553
_shelx_estimated_absorpt_T_max   0.821
_shelx_estimated_absorpt_T_min   0.821
_exptl_absorpt_coefficient_mu    5.122
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6660
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1035 before and 0.0744 after correction.
The Ratio of minimum to maximum transmission is 0.8843.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.969
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             7620
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1084
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            59176
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.319
_diffrn_reflns_theta_min         2.084
_diffrn_ambient_temperature      200.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3953
_reflns_number_total             4762
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.243
_refine_diff_density_min         -1.188
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         4762
_refine_ls_number_restraints     114
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0775
_refine_ls_restrained_S_all      1.050
_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)+(0.0925P)²+242.6785P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1957
_refine_ls_wR_factor_ref         0.2018
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.002 and sigma
for terminal atoms of 0.004 within 2A
3. Others
 Sof(Zr4)=0.125*FVAR(2)
 Sof(Zr3)=Sof(C10)=Sof(C11)=0.25*FVAR(2)
 Sof(O9)=Sof(O10)=Sof(O12)=Sof(O13)=0.5*FVAR(2)
 Fixed Sof: O3(0.5) O3A(0.5) O5(0.25) O5A(0.25) O6(0.25) O6A(0.25) C9(0.25)
 H9(0.25) O11(0.01563)
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C9(H9)
;
_atom_sites_solution_hydrogens   geom
_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 0.18085(2) 0.18085(2) 0.26388(3) 0.0240(2) Uani 1 2 d S TU P . .
Zr2 Zr 0.29110(2) 0.20809(3) 0.29110(2) 0.0271(3) Uani 1 2 d S T P . .
O1 O 0.13658(15) 0.19969(17) 0.32019(15) 0.0341(9) Uani 1 1 d . U . . .
O2 O 0.15227(16) 0.27133(17) 0.33495(16) 0.0353(9) Uani 1 1 d . U . . .
O3 O 0.1653(4) 0.1110(4) 0.2429(5) 0.045(3) Uani 0.5 1 d . U P . 2
O3A O 0.1816(4) 0.1134(4) 0.2332(5) 0.043(2) Uani 0.5 1 d . U P . 1
O4 O 0.1944(2) 0.1944(2) 0.1944(2) 0.024(2) Uani 1 6 d S T P . .
O5 O 0.2481(3) 0.1559(5) 0.2481(3) 0.0243(15) Uani 0.5 2 d S TU P . 2
O5A O 0.2478(3) 0.1801(5) 0.2478(3) 0.0251(13) Uani 0.5 2 d S TU P . 1
O6 O 0.2246(3) 0.2246(3) 0.3171(5) 0.0255(14) Uani 0.5 2 d S TU P . 1
O6A O 0.2227(3) 0.2227(3) 0.2913(5) 0.0251(10) Uani 0.5 2 d S TU P . 2
O7 O 0.2764(2) 0.2764(2) 0.2764(2) 0.027(2) Uani 1 6 d S T P . .
O8 O 0.3001(3) 0.2335(3) 0.3613(2) 0.082(2) Uani 1 1 d . . . . .
C1 C 0.1321(2) 0.2348(3) 0.3432(2) 0.0348(8) Uani 1 1 d . U . . .
C2 C 0.1025(2) 0.2338(3) 0.3829(2) 0.0379(9) Uani 1 1 d . U . . .
C3 C 0.0880(3) 0.1942(3) 0.3991(2) 0.0405(10) Uani 1 1 d . U . . .
H3 H 0.096200 0.167432 0.384311 0.049 Uiso 1 1 calc R U . . .
C4 C 0.0615(2) 0.1921(3) 0.4371(2) 0.0399(10) Uani 1 1 d . U . . .
H4 H 0.051961 0.164092 0.448488 0.048 Uiso 1 1 calc R U . . .
C5 C 0.0492(2) 0.2307(3) 0.4579(2) 0.0369(9) Uani 1 1 d . U . . .
C6 C 0.0635(3) 0.2704(3) 0.4410(2) 0.0414(10) Uani 1 1 d . U . . .
H6 H 0.055517 0.297336 0.455694 0.050 Uiso 1 1 calc R U . . .
C7 C 0.0896(2) 0.2724(3) 0.4029(2) 0.0410(10) Uani 1 1 d . U . . .
H7 H 0.098332 0.300341 0.390805 0.049 Uiso 1 1 calc R U . . .
C8 C 0.0225(3) 0.2307(4) 0.500000 0.0347(13) Uani 1 2 d S TU P . .
C9 C 0.2027(6) 0.0990(8) 0.2027(6) 0.044(3) Uani 0.5 2 d S TU P . 1
H9 H 0.193365 0.070173 0.193365 0.053 Uiso 0.5 2 calc R U P . 1
Zr3 Zr 0.500000 0.000000 0.41726(6) 0.0405(6) Uani 0.741(5) 4 d S T P A 1
Zr4 Zr 0.500000 0.08314(11) 0.500000 0.0445(8) Uani 0.741(5) 8 d S T P A 1
O9 O 0.4348(4) 0.000000 0.3813(4) 0.060(3) Uani 0.741(5) 2 d S TU P A 1
O10 O 0.500000 -0.0622(6) 0.3778(4) 0.082(5) Uani 0.741(5) 2 d S T P A 1
O11 O 0.500000 0.000000 0.500000 0.018(14) Uani 0.2501 16 d S T P . .
O12 O 0.5418(3) 0.0427(6) 0.4582(3) 0.092(6) Uani 0.741(5) 2 d S T P A 1
O13 O 0.500000 0.1250(7) 0.5598(7) 0.129(8) Uani 0.741(5) 2 d S T P A 1
C10 C 0.3948(5) 0.000000 0.3948(5) 0.061(3) Uani 0.741(5) 4 d S TU P A 1
C11 C 0.3608(5) 0.000000 0.3608(5) 0.064(4) Uani 0.741(5) 4 d S TU P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zr1 O1 2.220(4) 38 ?
Zr1 O1 2.220(4) . ?
Zr1 O3 2.237(13) 38 ?
Zr1 O3 2.237(13) . ?
Zr1 O3A 2.221(14) . ?
Zr1 O3A 2.221(14) 38 ?
Zr1 O4 2.162(4) . ?
Zr1 O5 2.202(7) 9 ?
Zr1 O5 2.202(7) . ?
Zr1 O5A 2.065(7) . ?
Zr1 O5A 2.065(7) 9 ?
Zr1 O6A 1.955(15) . ?
Zr2 O2 2.209(4) 38 ?
Zr2 O2 2.209(4) 5 ?
Zr2 O5 2.402(14) . ?
Zr2 O5A 2.018(15) . ?
Zr2 O6 2.197(7) . ?
Zr2 O6 2.197(7) 5 ?
Zr2 O6A 2.097(7) 5 ?
Zr2 O6A 2.097(8) . ?
Zr2 O7 2.141(4) . ?
Zr2 O8 2.254(7) . ?
Zr2 O8 2.254(7) 48 ?
O1 C1 1.266(9) . ?
O2 C1 1.276(9) . ?
O3A C9 1.192(17) . ?
C1 C2 1.485(9) . ?
C2 C3 1.354(11) . ?
C2 C7 1.357(11) . ?
C3 H3 0.9500 . ?
C3 C4 1.392(10) . ?
C4 H4 0.9500 . ?
C4 C5 1.363(11) . ?
C5 C6 1.365(11) . ?
C5 C8 1.494(8) . ?
C6 H6 0.9500 . ?
C6 C7 1.386(10) . ?
C7 H7 0.9500 . ?
C8 C8 1.35(2) 3_556 ?
C9 H9 0.9500 . ?
Zr3 Zr3 3.508(2) 21_556 ?
Zr3 Zr3 3.508(2) 45_655 ?
Zr3 Zr4 3.516(3) 25_656 ?
Zr3 O9 2.232(10) 2_655 ?
Zr3 O9 2.232(10) . ?
Zr3 O10 2.208(15) 2_655 ?
Zr3 O10 2.208(15) . ?
Zr3 O11 2.4805(17) . ?
Zr3 O12 2.171(10) 28_655 ?
Zr3 O12 2.171(10) 27 ?
Zr3 O12 2.171(10) 2_655 ?
Zr3 O12 2.171(10) . ?
Zr4 O11 2.492(3) . ?
Zr4 O12 2.147(12) . ?
Zr4 O12 2.147(12) 28_655 ?
Zr4 O12 2.147(12) 3_656 ?
Zr4 O12 2.147(12) 26_556 ?
Zr4 O13 2.189(17) 46_656 ?
Zr4 O13 2.189(17) . ?
Zr4 O13 2.189(17) 21_556 ?
Zr4 O13 2.189(17) 26_556 ?
O9 C10 1.267(14) . ?
C10 C11 1.44(3) . ?

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
O1 Zr1 O1 74.1(2) 38 . ?
O1 Zr1 O3 72.9(4) . 38 ?
O1 Zr1 O3 109.1(4) . . ?
O1 Zr1 O3 109.1(4) 38 38 ?
O1 Zr1 O3 72.9(4) 38 . ?
O1 Zr1 O3A 76.6(4) 38 . ?
O1 Zr1 O3A 123.6(3) . . ?
O1 Zr1 O3A 123.6(3) 38 38 ?
O1 Zr1 O3A 76.6(4) . 38 ?
O3 Zr1 O3 62.0(6) . 38 ?
O3A Zr1 O3 72.8(4) . 38 ?
O3A Zr1 O3 14.8(4) 38 38 ?
O3A Zr1 O3A 81.2(7) . 38 ?
O4 Zr1 O1 142.88(12) . 38 ?
O4 Zr1 O1 142.88(12) . . ?
O4 Zr1 O3 86.8(4) . 38 ?
O4 Zr1 O3 86.8(4) . . ?
O4 Zr1 O3A 76.6(4) . 38 ?
O4 Zr1 O3A 76.6(4) . . ?
O4 Zr1 O5 71.6(3) . . ?
O4 Zr1 O5 71.6(3) . 9 ?
O5 Zr1 O1 142.9(3) . . ?
O5 Zr1 O1 74.2(3) 9 . ?
O5 Zr1 O1 74.2(3) . 38 ?
O5 Zr1 O1 142.9(3) 9 38 ?
O5 Zr1 O3 79.2(5) . . ?
O5 Zr1 O3 136.6(5) . 38 ?
O5 Zr1 O3 136.6(5) 9 . ?
O5 Zr1 O3 79.2(5) 9 38 ?
O5 Zr1 O5 125.1(6) . 9 ?
O5A Zr1 O1 85.6(3) 9 . ?
O5A Zr1 O1 139.6(4) . . ?
O5A Zr1 O1 139.6(4) 9 38 ?
O5A Zr1 O1 85.6(3) . 38 ?
O5A Zr1 O3 147.5(5) . 38 ?
O5A Zr1 O3 97.3(5) 9 38 ?
O5A Zr1 O3A 142.0(5) . 38 ?
O5A Zr1 O3A 83.3(5) 9 38 ?
O5A Zr1 O3A 142.0(5) 9 . ?
O5A Zr1 O3A 83.3(5) . . ?
O5A Zr1 O4 66.1(4) 9 . ?
O5A Zr1 O4 66.1(4) . . ?
O5A Zr1 O5 106.8(6) . 9 ?
O5A Zr1 O5 19.2(4) 9 9 ?
O5A Zr1 O5A 88.0(7) . 9 ?
O6A Zr1 O1 84.3(3) . . ?
O6A Zr1 O1 84.3(3) . 38 ?
O6A Zr1 O3 148.5(3) . . ?
O6A Zr1 O3 148.5(3) . 38 ?
O6A Zr1 O4 99.5(5) . . ?
O6A Zr1 O5 73.7(4) . . ?
O6A Zr1 O5 73.7(4) . 9 ?
O6A Zr1 O5A 58.7(4) . 9 ?
O2 Zr2 Zr1 73.07(13) 38 . ?
O2 Zr2 Zr1 108.82(14) 5 . ?
O2 Zr2 O2 75.3(3) 38 5 ?
O2 Zr2 O5 71.5(3) 38 . ?
O2 Zr2 O5 71.5(3) 5 . ?
O2 Zr2 O8 115.8(3) 5 . ?
O2 Zr2 O8 74.5(2) 38 . ?
O2 Zr2 O8 74.5(2) 5 48 ?
O2 Zr2 O8 115.8(3) 38 48 ?
O5 Zr2 Zr1 38.40(17) . . ?
O5A Zr2 Zr1 31.34(10) . . ?
O5A Zr2 O2 84.0(3) . 38 ?
O5A Zr2 O2 84.0(3) . 5 ?
O5A Zr2 O6 74.9(4) . 5 ?
O5A Zr2 O6 74.9(4) . . ?
O5A Zr2 O6A 57.3(4) . 5 ?
O5A Zr2 O7 97.7(5) . . ?
O5A Zr2 O8 144.8(2) . 48 ?
O5A Zr2 O8 144.8(2) . . ?
O6 Zr2 Zr1 43.9(4) . . ?
O6 Zr2 Zr1 100.2(4) 5 . ?
O6 Zr2 O2 73.5(3) 5 5 ?
O6 Zr2 O2 143.7(3) 5 38 ?
O6 Zr2 O2 143.7(3) . 5 ?
O6 Zr2 O2 73.5(3) . 38 ?
O6 Zr2 O6 126.4(6) 5 . ?
O6 Zr2 O8 72.6(4) . . ?
O6 Zr2 O8 72.5(4) 5 48 ?
O6 Zr2 O8 136.7(4) . 48 ?
O6 Zr2 O8 136.7(4) 5 . ?
O6A Zr2 Zr1 29.1(4) . . ?
O6A Zr2 Zr1 79.8(4) 5 . ?
O6A Zr2 O2 137.8(4) . 5 ?
O6A Zr2 O2 84.0(3) . 38 ?
O6A Zr2 O2 84.0(3) 5 5 ?
O6A Zr2 O2 137.8(4) 5 38 ?
O6A Zr2 O5 67.2(4) 5 . ?
O6A Zr2 O5 67.2(4) . . ?
O6A Zr2 O6 107.6(6) . 5 ?
O6A Zr2 O6 20.8(4) 5 5 ?
O6A Zr2 O7 66.4(4) 5 . ?
O6A Zr2 O7 66.4(4) . . ?
O6A Zr2 O8 92.5(5) . . ?
O6A Zr2 O8 147.3(4) 5 . ?
O7 Zr2 Zr1 89.0(2) . . ?
O7 Zr2 O2 142.37(13) . 38 ?
O7 Zr2 O2 142.37(13) . 5 ?
O7 Zr2 O5 113.8(4) . . ?
O7 Zr2 O6 70.8(3) . 5 ?
O7 Zr2 O6 70.8(3) . . ?
O7 Zr2 O8 83.8(3) . . ?
O7 Zr2 O8 83.8(3) . 48 ?
O8 Zr2 Zr1 114.1(2) . . ?
O8 Zr2 Zr1 171.1(2) 48 . ?
O8 Zr2 O5 141.7(2) . . ?
O8 Zr2 O5 141.7(2) 48 . ?
O8 Zr2 O8 70.3(4) . 48 ?
C1 O1 Zr1 133.6(4) . . ?
C1 O2 Zr2 134.9(4) . 9 ?
C9 O3A Zr1 130.9(14) . . ?
Zr1 O4 Zr1 109.0(3) 5 . ?
Zr1 O4 Zr1 109.0(3) 5 9 ?
Zr1 O4 Zr1 109.0(3) 9 . ?
Zr1 O5 Zr1 106.2(5) . 5 ?
Zr1 O5 Zr2 98.9(4) . . ?
Zr1 O5 Zr2 98.9(4) 5 . ?
Zr1 O5A Zr1 117.0(6) . 5 ?
Zr2 O5A Zr1 118.1(4) . 5 ?
Zr2 O5A Zr1 118.1(4) . . ?
Zr2 O6 Zr1 97.7(4) 9 . ?
Zr2 O6 Zr1 97.7(4) . . ?
Zr2 O6 Zr2 106.4(5) 9 . ?
Zr1 O6A Zr2 119.5(4) . . ?
Zr1 O6A Zr2 119.5(4) . 9 ?
Zr2 O6A Zr2 114.1(6) 9 . ?
Zr2 O7 Zr2 110.5(3) 5 . ?
Zr2 O7 Zr2 110.5(3) 9 . ?
Zr2 O7 Zr2 110.5(3) 9 5 ?
O1 C1 O2 123.8(6) . . ?
O1 C1 C2 119.0(7) . . ?
O2 C1 C2 117.2(7) . . ?
C3 C2 C1 119.7(7) . . ?
C3 C2 C7 119.9(7) . . ?
C7 C2 C1 120.4(7) . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 121.1(8) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.3(8) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 C6 119.1(7) . . ?
C4 C5 C8 122.1(8) . . ?
C6 C5 C8 118.8(8) . . ?
C5 C6 H6 119.3 . . ?
C5 C6 C7 121.4(8) . . ?
C7 C6 H6 119.3 . . ?
C2 C7 C6 119.2(8) . . ?
C2 C7 H7 120.4 . . ?
C6 C7 H7 120.4 . . ?
C5 C8 C5 115.2(9) . 26_556 ?
C8 C8 C5 122.4(4) 3_556 26_556 ?
C8 C8 C5 122.4(4) 3_556 . ?
O3A C9 O3A 133(3) 48 . ?
O3A C9 H9 113.6 48 . ?
O3A C9 H9 113.6 . . ?
Zr3 Zr3 Zr3 90.0 45_655 21_556 ?
Zr3 Zr3 Zr4 60.08(2) 21_556 25_656 ?
Zr3 Zr3 Zr4 60.08(2) 45_655 25_656 ?
O9 Zr3 Zr3 163.9(3) 2_655 21_556 ?
O9 Zr3 Zr3 73.9(3) 2_655 45_655 ?
O9 Zr3 Zr3 163.9(3) . 45_655 ?
O9 Zr3 Zr3 73.9(3) . 21_556 ?
O9 Zr3 Zr4 109.9(2) . 25_656 ?
O9 Zr3 Zr4 109.9(2) 2_655 25_656 ?
O9 Zr3 O9 122.2(6) . 2_655 ?
O9 Zr3 O11 118.9(3) 2_655 . ?
O9 Zr3 O11 118.9(3) . . ?
O10 Zr3 Zr3 112.3(2) . 21_556 ?
O10 Zr3 Zr3 112.3(2) 2_655 21_556 ?
O10 Zr3 Zr3 112.3(2) . 45_655 ?
O10 Zr3 Zr3 112.3(2) 2_655 45_655 ?
O10 Zr3 Zr4 167.5(4) 2_655 25_656 ?
O10 Zr3 Zr4 77.3(4) . 25_656 ?
O10 Zr3 O9 75.0(2) 2_655 2_655 ?
O10 Zr3 O9 75.0(2) 2_655 . ?
O10 Zr3 O9 75.0(2) . . ?
O10 Zr3 O9 75.0(2) . 2_655 ?
O10 Zr3 O10 115.2(8) . 2_655 ?
O10 Zr3 O11 122.4(4) 2_655 . ?
O10 Zr3 O11 122.4(4) . . ?
O11 Zr3 Zr3 45.0 . 45_655 ?
O11 Zr3 Zr3 45.0 . 21_556 ?
O11 Zr3 Zr4 45.14(4) . 25_656 ?
O12 Zr3 Zr3 36.1(4) 27 45_655 ?
O12 Zr3 Zr3 90.4(4) . 21_556 ?
O12 Zr3 Zr3 36.1(4) 28_655 21_556 ?
O12 Zr3 Zr3 90.4(4) 2_655 45_655 ?
O12 Zr3 Zr3 90.4(4) 28_655 45_655 ?
O12 Zr3 Zr3 90.4(4) 27 21_556 ?
O12 Zr3 Zr3 36.1(4) 2_655 21_556 ?
O12 Zr3 Zr3 36.1(4) . 45_655 ?
O12 Zr3 Zr4 35.2(3) 2_655 25_656 ?
O12 Zr3 Zr4 91.0(4) 28_655 25_656 ?
O12 Zr3 Zr4 91.0(4) . 25_656 ?
O12 Zr3 Zr4 35.2(3) 27 25_656 ?
O12 Zr3 O9 141.1(3) . . ?
O12 Zr3 O9 76.6(4) . 2_655 ?
O12 Zr3 O9 76.6(4) 27 2_655 ?
O12 Zr3 O9 76.6(4) 28_655 . ?
O12 Zr3 O9 141.1(3) 2_655 2_655 ?
O12 Zr3 O9 141.1(3) 28_655 2_655 ?
O12 Zr3 O9 76.6(4) 2_655 . ?
O12 Zr3 O9 141.1(3) 27 . ?
O12 Zr3 O10 143.2(3) 28_655 . ?
O12 Zr3 O10 78.8(5) 27 . ?
O12 Zr3 O10 78.8(5) 28_655 2_655 ?
O12 Zr3 O10 78.8(5) . 2_655 ?
O12 Zr3 O10 143.2(3) 27 2_655 ?
O12 Zr3 O10 78.8(5) 2_655 . ?
O12 Zr3 O10 143.2(3) . . ?
O12 Zr3 O10 143.2(3) 2_655 2_655 ?
O12 Zr3 O11 55.5(4) . . ?
O12 Zr3 O11 55.5(4) 28_655 . ?
O12 Zr3 O11 55.5(4) 27 . ?
O12 Zr3 O11 55.5(4) 2_655 . ?
O12 Zr3 O12 111.1(9) 2_655 . ?
O12 Zr3 O12 72.2(7) 2_655 28_655 ?
O12 Zr3 O12 111.1(9) 28_655 27 ?
O12 Zr3 O12 72.2(7) 27 . ?
O12 Zr3 O12 70.4(6) 28_655 . ?
O12 Zr3 O12 70.4(6) 2_655 27 ?
Zr3 Zr4 Zr3 89.73(8) 21_556 45_655 ?
Zr3 Zr4 Zr3 59.84(5) . 21_556 ?
Zr3 Zr4 Zr3 59.84(5) . 45_655 ?
O11 Zr4 Zr3 44.86(4) . 45_655 ?
O11 Zr4 Zr3 44.86(4) . 21_556 ?
O11 Zr4 Zr3 44.86(4) . . ?
O12 Zr4 Zr3 90.6(4) . 21_556 ?
O12 Zr4 Zr3 90.6(4) 26_556 . ?
O12 Zr4 Zr3 35.7(3) . . ?
O12 Zr4 Zr3 90.6(4) 3_656 . ?
O12 Zr4 Zr3 90.6(4) 28_655 45_655 ?
O12 Zr4 Zr3 35.7(3) 28_655 21_556 ?
O12 Zr4 Zr3 90.6(4) 3_656 45_655 ?
O12 Zr4 Zr3 35.7(3) . 45_655 ?
O12 Zr4 Zr3 90.6(4) 26_556 21_556 ?
O12 Zr4 Zr3 35.7(3) 26_556 45_655 ?
O12 Zr4 Zr3 35.7(3) 3_656 21_556 ?
O12 Zr4 Zr3 35.7(3) 28_655 . ?
O12 Zr4 O11 55.6(5) 3_656 . ?
O12 Zr4 O11 55.6(5) 28_655 . ?
O12 Zr4 O11 55.6(5) 26_556 . ?
O12 Zr4 O11 55.6(5) . . ?
O12 Zr4 O12 111.1(10) . 3_656 ?
O12 Zr4 O12 71.4(5) 28_655 3_656 ?
O12 Zr4 O12 111.1(10) 28_655 26_556 ?
O12 Zr4 O12 71.4(5) 26_556 3_656 ?
O12 Zr4 O12 71.4(5) . 26_556 ?
O12 Zr4 O12 71.4(5) . 28_655 ?
O12 Zr4 O13 143.32(18) . 46_656 ?
O12 Zr4 O13 143.32(18) 3_656 26_556 ?
O12 Zr4 O13 81.2(6) 28_655 26_556 ?
O12 Zr4 O13 81.2(6) 28_655 46_656 ?
O12 Zr4 O13 143.32(19) . . ?
O12 Zr4 O13 143.32(18) 3_656 21_556 ?
O12 Zr4 O13 81.2(6) 26_556 . ?
O12 Zr4 O13 81.2(6) 26_556 21_556 ?
O12 Zr4 O13 143.32(18) 28_655 . ?
O12 Zr4 O13 81.2(6) 3_656 46_656 ?
O12 Zr4 O13 81.2(6) 3_656 . ?
O12 Zr4 O13 143.32(18) 28_655 21_556 ?
O12 Zr4 O13 143.32(18) 26_556 46_656 ?
O12 Zr4 O13 143.32(19) 26_556 26_556 ?
O12 Zr4 O13 81.2(6) . 26_556 ?
O12 Zr4 O13 81.2(6) . 21_556 ?
O13 Zr4 Zr3 169.8(6) 21_556 21_556 ?
O13 Zr4 Zr3 80.1(6) 21_556 45_655 ?
O13 Zr4 Zr3 114.0(4) . 45_655 ?
O13 Zr4 Zr3 114.0(4) 21_556 . ?
O13 Zr4 Zr3 80.1(6) 26_556 . ?
O13 Zr4 Zr3 114.0(4) 26_556 45_655 ?
O13 Zr4 Zr3 114.0(4) . 21_556 ?
O13 Zr4 Zr3 80.1(6) 46_656 21_556 ?
O13 Zr4 Zr3 169.8(6) 46_656 45_655 ?
O13 Zr4 Zr3 169.8(6) . . ?
O13 Zr4 Zr3 114.0(4) 26_556 21_556 ?
O13 Zr4 Zr3 114.0(4) 46_656 . ?
O13 Zr4 O11 125.0(6) 46_656 . ?
O13 Zr4 O11 125.0(6) 21_556 . ?
O13 Zr4 O11 125.0(6) . . ?
O13 Zr4 O11 125.0(6) 26_556 . ?
O13 Zr4 O13 110.0(13) 26_556 . ?
O13 Zr4 O13 70.8(6) 46_656 . ?
O13 Zr4 O13 70.8(6) 21_556 . ?
O13 Zr4 O13 110.0(13) 21_556 46_656 ?
O13 Zr4 O13 70.8(6) 21_556 26_556 ?
O13 Zr4 O13 70.8(6) 46_656 26_556 ?
C10 O9 Zr3 132.3(11) . . ?
Zr3 O11 Zr3 180.0 45_655 21_556 ?
Zr3 O11 Zr3 90.0 21_556 25_656 ?
Zr3 O11 Zr3 90.0 . 21_556 ?
Zr3 O11 Zr3 90.0 45_655 25_656 ?
Zr3 O11 Zr3 90.0 . 45_655 ?
Zr3 O11 Zr3 180.0 . 25_656 ?
Zr3 O11 Zr4 90.0 . 25_656 ?
Zr3 O11 Zr4 90.0 45_655 . ?
Zr3 O11 Zr4 90.0 25_656 25_656 ?
Zr3 O11 Zr4 90.0 . . ?
Zr3 O11 Zr4 90.0 21_556 25_656 ?
Zr3 O11 Zr4 90.0 21_556 . ?
Zr3 O11 Zr4 90.0 45_655 25_656 ?
Zr3 O11 Zr4 90.0 25_656 . ?
Zr4 O11 Zr4 180.0 25_656 . ?
Zr3 O12 Zr3 107.8(7) . 45_655 ?
Zr4 O12 Zr3 109.1(5) . 45_655 ?
Zr4 O12 Zr3 109.1(5) . . ?
O9 C10 O9 127.5(19) 22 . ?
O9 C10 C11 116.3(10) . . ?
O9 C10 C11 116.2(10) 22 . ?

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 O1 C1 O2 6.5(11) . . . . ?
Zr1 O1 C1 C2 -172.1(5) . . . . ?
Zr1 O3A C9 O3A 9(4) . . . 48 ?
Zr2 O2 C1 O1 -12.2(12) 9 . . . ?
Zr2 O2 C1 C2 166.4(5) 9 . . . ?
O1 C1 C2 C3 13.2(11) . . . . ?
O1 C1 C2 C7 -166.3(7) . . . . ?
O2 C1 C2 C3 -165.5(7) . . . . ?
O2 C1 C2 C7 14.9(11) . . . . ?
C1 C2 C3 C4 177.9(7) . . . . ?
C1 C2 C7 C6 -177.2(7) . . . . ?
C2 C3 C4 C5 1.1(12) . . . . ?
C3 C2 C7 C6 3.2(12) . . . . ?
C3 C4 C5 C6 -0.4(11) . . . . ?
C3 C4 C5 C8 -177.1(7) . . . . ?
C4 C5 C6 C7 1.1(12) . . . . ?
C4 C5 C8 C5 91.0(11) . . . 26_556 ?
C4 C5 C8 C8 -88.8(8) . . . 3_556 ?
C5 C6 C7 C2 -2.6(12) . . . . ?
C6 C5 C8 C5 -85.7(11) . . . 26_556 ?
C6 C5 C8 C8 94.4(7) . . . 3_556 ?
C7 C2 C3 C4 -2.5(12) . . . . ?
C8 C5 C6 C7 178.0(7) . . . . ?
Zr3 O9 C10 O9 0.000(3) . . . 22 ?
Zr3 O9 C10 C11 180.000(2) . . . . ?

_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 -0.867 -0.158 -0.105 16955.8 3093.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_300_wh_0m
_database_code_depnum_ccdc_archive 'CCDC 2159615'
loop_
_audit_author_name
_audit_author_address
'Hao Wang'
;Shenzhen Polytechnic
China
;
_audit_update_record             
;
2022-03-17 deposited with the CCDC.	2022-07-01 downloaded from the CCDC.
;
_audit_creation_date             2021-01-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C51 H24 O32 Zr6, 0.75(C4.6 O11.2 Zr2.1)'
_chemical_formula_sum            'C54.45 H24 O40.40 Zr7.57'
_chemical_formula_weight         2015.53
_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'
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           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                   29.9252(15)
_cell_length_b                   29.9252(15)
_cell_length_c                   29.9252(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     26799(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9839
_cell_measurement_temperature    200.0
_cell_measurement_theta_max      72.135
_cell_measurement_theta_min      3.303
_shelx_estimated_absorpt_T_max   0.629
_shelx_estimated_absorpt_T_min   0.629
_exptl_absorpt_coefficient_mu    5.104
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.6911
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0772 before and 0.0671 after correction.
The Ratio of minimum to maximum transmission is 0.9171.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.999
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             7815
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0588
_diffrn_reflns_av_unetI/netI     0.0188
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            98433
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.194
_diffrn_reflns_theta_min         3.302
_diffrn_ambient_temperature      200.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4898
_reflns_number_total             5073
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.166
_refine_diff_density_min         -0.813
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         5073
_refine_ls_number_restraints     232
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0675
_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)+(0.0635P)²+237.4227P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1694
_refine_ls_wR_factor_ref         0.1704
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. 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
Uanis(C13) = Uanis(C14)
4. Rigid body (RIGU) restrains
 C2, C3, C4, C5, C6, C7
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: C9(0.25) C10(0.25) C11(0.25) C12(0.25) Zr3(0.175) Zr4(0.0875)
 O9(0.35) O10(0.35) O11(0.35) O12(0.35) C13(0.175) C14(0.175) C15(0.225)
6.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6)
;
_atom_sites_solution_hydrogens   geom
_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 0.18030(2) 0.18030(2) 0.73647(2) 0.02413(17) Uani 1 2 d S TU P . .
Zr2 Zr 0.20704(2) 0.29044(2) 0.70956(2) 0.02683(18) Uani 1 2 d S TU P . .
O1 O 0.15253(13) 0.27093(13) 0.66526(13) 0.0407(9) Uani 1 1 d . U . . .
O2 O 0.13576(13) 0.19940(13) 0.68157(12) 0.0390(9) Uani 1 1 d . U . . .
O3 O 0.1655(3) 0.24768(14) 0.75232(14) 0.065(2) Uani 1 2 d S TU P . .
O4 O 0.22304(15) 0.22304(15) 0.6955(3) 0.0628(19) Uani 1 2 d S TU P . .
O5 O 0.1937(3) 0.1937(3) 0.8063(3) 0.052(2) Uani 1 6 d S TU P . .
O6 O 0.2764(3) 0.2764(3) 0.7236(3) 0.060(3) Uani 1 6 d S TU P . .
O7 O 0.2328(2) 0.2999(2) 0.63929(15) 0.0790(18) Uani 1 1 d . U . . .
O8 O 0.11149(14) 0.1686(2) 0.76263(17) 0.0676(14) Uani 1 1 d . U . . .
C1 C 0.13265(19) 0.2347(2) 0.65763(18) 0.0393(12) Uani 1 1 d . U . . .
C2 C 0.10194(19) 0.2331(2) 0.61863(19) 0.0431(13) Uani 1 1 d . U . . .
C3 C 0.0871(4) 0.1939(3) 0.6017(3) 0.104(4) Uani 1 1 d . U . . .
H3 H 0.094008 0.166928 0.616827 0.125 Uiso 1 1 calc R U . . .
C4 C 0.0621(4) 0.1922(3) 0.5630(3) 0.099(4) Uani 1 1 d . U . . .
H4 H 0.053920 0.163984 0.550882 0.119 Uiso 1 1 calc R U . . .
C5 C 0.0875(4) 0.2715(3) 0.5985(3) 0.092(3) Uani 1 1 d . U . . .
H5 H 0.095386 0.299709 0.610671 0.111 Uiso 1 1 calc R U . . .
C6 C 0.0617(4) 0.2691(3) 0.5611(3) 0.095(3) Uani 1 1 d . U . . .
H6 H 0.052142 0.296295 0.547688 0.113 Uiso 1 1 calc R U . . .
C7 C 0.04906(16) 0.2302(2) 0.54197(15) 0.0363(12) Uani 1 1 d . U . . .
C8 C 0.0225(2) 0.2291(3) 0.500000 0.0342(17) Uani 1 2 d S TU P . .
C9 C 0.0932(7) 0.2010(5) 0.7990(5) 0.066(4) Uani 0.5 2 d S TU P A 2
C10 C 0.0484(8) 0.1890(11) 0.8110(11) 0.130(13) Uani 0.5 2 d S TU P . .
C11 C 0.1241(5) 0.1241(5) 0.7711(7) 0.053(4) Uani 0.5 2 d S TU P . 1
C12 C 0.0970(8) 0.0970(8) 0.7903(14) 0.131(13) Uani 0.5 2 d S TU P . .
Zr3 Zr 0.000000 0.41707(5) 0.500000 0.0436(4) Uani 0.7 4 d S TU P . .
Zr4 Zr 0.08330(8) 0.500000 0.500000 0.0495(5) Uani 0.7 8 d S TU P . .
O9 O 0.000000 0.3822(3) 0.4349(3) 0.049(2) Uani 0.7 2 d S TU P . .
O10 O 0.0586(5) 0.3748(4) 0.500000 0.076(3) Uani 0.7 2 d S TU P . .
O11 O 0.0407(4) 0.4597(3) 0.5403(3) 0.083(4) Uani 0.7 2 d S TU P . .
O12 O 0.1265(5) 0.500000 0.5598(6) 0.125(6) Uani 0.7 2 d S TU P . .
C13 C 0.000000 0.3929(4) 0.3929(4) 0.058(4) Uani 0.7 4 d S TU P . .
C14 C 0.000000 0.3584(4) 0.3584(4) 0.058(4) Uani 0.7 4 d S TU P . .
C15 C 0.1048(13) 0.3883(14) 0.500000 0.114(10) Uani 0.45 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
Zr1 Zr1 3.5226(9) 8_656 ?
Zr1 Zr2 3.4863(8) 8_656 ?
Zr1 Zr2 3.4862(8) . ?
Zr1 O2 2.191(3) 38 ?
Zr1 O2 2.191(3) . ?
Zr1 O3 2.118(4) 8_656 ?
Zr1 O3 2.118(4) . ?
Zr1 O4 2.186(7) . ?
Zr1 O5 2.165(5) . ?
Zr1 O8 2.230(4) 38 ?
Zr1 O8 2.230(4) . ?
Zr1 C11 2.594(19) . ?
Zr2 Zr2 3.5299(10) 11_566 ?
Zr2 Zr2 3.5299(10) 8_656 ?
Zr2 O1 2.182(3) 42_566 ?
Zr2 O1 2.182(3) . ?
Zr2 O3 2.195(6) . ?
Zr2 O4 2.116(4) . ?
Zr2 O4 2.116(4) 11_566 ?
Zr2 O6 2.159(5) . ?
Zr2 O7 2.258(5) . ?
Zr2 O7 2.258(5) 42_566 ?
O1 C1 1.258(7) . ?
O2 C1 1.279(7) . ?
O8 C9 1.556(9) . ?
O8 C11 1.408(11) . ?
C1 C2 1.486(7) . ?
C2 C3 1.353(11) . ?
C2 C5 1.366(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.379(10) . ?
C4 H4 0.9500 . ?
C4 C7 1.357(10) . ?
C5 H5 0.9500 . ?
C5 C6 1.362(10) . ?
C6 H6 0.9500 . ?
C6 C7 1.352(10) . ?
C7 C8 1.486(6) . ?
C8 C8 1.349(13) 3_556 ?
C9 C10 1.44(3) . ?
C11 C12 1.28(3) . ?
Zr3 Zr3 3.510(2) 41_565 ?
Zr3 Zr3 3.510(2) 17_556 ?
Zr3 Zr4 3.518(2) . ?
Zr3 Zr4 3.518(2) 25_566 ?
Zr3 O9 2.209(8) . ?
Zr3 O9 2.209(8) 26_556 ?
Zr3 O10 2.162(11) . ?
Zr3 O10 2.162(11) 3_556 ?
Zr3 O11 2.137(7) 3_556 ?
Zr3 O11 2.137(7) . ?
Zr3 O11 2.137(7) 28 ?
Zr3 O11 2.137(7) 26_556 ?
Zr4 O11 2.127(10) 26_556 ?
Zr4 O11 2.127(10) . ?
Zr4 O11 2.127(10) 27_565 ?
Zr4 O11 2.127(10) 4_566 ?
Zr4 O12 2.207(15) . ?
Zr4 O12 2.207(15) 17_556 ?
Zr4 O12 2.207(15) 42_566 ?
Zr4 O12 2.207(15) 26_556 ?
O9 C13 1.298(12) . ?
O10 C15 1.44(4) . ?
O12 C15 1.68(4) 17_556 ?
C13 C14 1.46(2) . ?

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
Zr2 Zr1 Zr1 59.657(10) 8_656 8_656 ?
Zr2 Zr1 Zr1 90.061(11) . 8_656 ?
Zr2 Zr1 Zr2 60.83(2) . 8_656 ?
O2 Zr1 Zr1 163.77(11) . 8_656 ?
O2 Zr1 Zr1 110.22(10) 38 8_656 ?
O2 Zr1 Zr2 110.00(11) . 8_656 ?
O2 Zr1 Zr2 110.00(11) 38 . ?
O2 Zr1 Zr2 73.72(11) 38 8_656 ?
O2 Zr1 Zr2 73.72(11) . . ?
O2 Zr1 O2 75.8(2) 38 . ?
O2 Zr1 O8 75.08(16) . . ?
O2 Zr1 O8 114.1(2) 38 . ?
O2 Zr1 O8 75.07(16) 38 38 ?
O2 Zr1 O8 114.1(2) . 38 ?
O2 Zr1 C11 94.3(4) . . ?
O2 Zr1 C11 94.3(4) 38 . ?
O3 Zr1 Zr1 33.75(16) 8_656 8_656 ?
O3 Zr1 Zr1 89.4(2) . 8_656 ?
O3 Zr1 Zr2 36.83(18) . . ?
O3 Zr1 Zr2 91.8(2) 8_656 . ?
O3 Zr1 Zr2 36.83(18) 8_656 8_656 ?
O3 Zr1 Zr2 91.8(2) . 8_656 ?
O3 Zr1 O2 143.26(18) 8_656 . ?
O3 Zr1 O2 78.0(2) 8_656 38 ?
O3 Zr1 O2 143.26(18) . 38 ?
O3 Zr1 O2 78.0(2) . . ?
O3 Zr1 O3 110.3(5) . 8_656 ?
O3 Zr1 O4 72.0(2) . . ?
O3 Zr1 O4 72.0(2) 8_656 . ?
O3 Zr1 O5 69.3(2) . . ?
O3 Zr1 O5 69.3(2) 8_656 . ?
O3 Zr1 O8 140.1(2) 8_656 . ?
O3 Zr1 O8 140.1(2) . 38 ?
O3 Zr1 O8 83.0(3) . . ?
O3 Zr1 O8 83.0(3) 8_656 38 ?
O3 Zr1 C11 113.1(3) 8_656 . ?
O3 Zr1 C11 113.1(3) . . ?
O4 Zr1 Zr1 89.0(2) . 8_656 ?
O4 Zr1 Zr2 35.19(11) . . ?
O4 Zr1 Zr2 35.19(11) . 8_656 ?
O4 Zr1 O2 77.4(2) . . ?
O4 Zr1 O2 77.4(2) . 38 ?
O4 Zr1 O8 145.98(15) . 38 ?
O4 Zr1 O8 145.98(15) . . ?
O4 Zr1 C11 169.4(5) . . ?
O5 Zr1 Zr1 35.55(18) . 8_656 ?
O5 Zr1 Zr2 90.3(3) . . ?
O5 Zr1 Zr2 90.3(3) . 8_656 ?
O5 Zr1 O2 141.99(11) . . ?
O5 Zr1 O2 141.98(11) . 38 ?
O5 Zr1 O4 108.9(4) . . ?
O5 Zr1 O8 82.1(3) . . ?
O5 Zr1 O8 82.1(3) . 38 ?
O5 Zr1 C11 81.7(6) . . ?
O8 Zr1 Zr1 82.09(16) 38 8_656 ?
O8 Zr1 Zr1 113.86(13) . 8_656 ?
O8 Zr1 Zr2 116.16(15) 38 8_656 ?
O8 Zr1 Zr2 171.84(16) 38 . ?
O8 Zr1 Zr2 171.84(16) . 8_656 ?
O8 Zr1 Zr2 116.16(15) . . ?
O8 Zr1 O8 65.7(3) . 38 ?
O8 Zr1 C11 32.85(15) . . ?
O8 Zr1 C11 32.85(15) 38 . ?
C11 Zr1 Zr1 100.1(4) . 8_656 ?
C11 Zr1 Zr2 148.64(10) . 8_656 ?
C11 Zr1 Zr2 148.64(10) . . ?
Zr1 Zr2 Zr1 60.69(2) . 11_566 ?
Zr1 Zr2 Zr2 89.943(11) . 11_566 ?
Zr1 Zr2 Zr2 59.587(11) . 8_656 ?
Zr1 Zr2 Zr2 89.943(11) 11_566 8_656 ?
Zr1 Zr2 Zr2 59.588(11) 11_566 11_566 ?
Zr2 Zr2 Zr2 60.0 11_566 8_656 ?
O1 Zr2 Zr1 109.94(12) 42_566 . ?
O1 Zr2 Zr1 73.48(11) 42_566 11_566 ?
O1 Zr2 Zr1 73.48(11) . . ?
O1 Zr2 Zr1 109.94(12) . 11_566 ?
O1 Zr2 Zr2 163.42(11) 42_566 8_656 ?
O1 Zr2 Zr2 109.84(11) . 8_656 ?
O1 Zr2 Zr2 163.42(11) . 11_566 ?
O1 Zr2 Zr2 109.84(11) 42_566 11_566 ?
O1 Zr2 O1 76.5(2) . 42_566 ?
O1 Zr2 O3 77.0(2) . . ?
O1 Zr2 O3 77.0(2) 42_566 . ?
O1 Zr2 O7 73.95(18) . . ?
O1 Zr2 O7 73.95(18) 42_566 42_566 ?
O1 Zr2 O7 115.4(2) 42_566 . ?
O1 Zr2 O7 115.4(2) . 42_566 ?
O3 Zr2 Zr1 35.34(11) . 11_566 ?
O3 Zr2 Zr1 35.34(11) . . ?
O3 Zr2 Zr2 89.3(2) . 8_656 ?
O3 Zr2 Zr2 89.3(2) . 11_566 ?
O3 Zr2 O7 144.08(16) . 42_566 ?
O3 Zr2 O7 144.08(16) . . ?
O4 Zr2 Zr1 36.54(18) 11_566 11_566 ?
O4 Zr2 Zr1 36.54(18) . . ?
O4 Zr2 Zr1 91.2(2) 11_566 . ?
O4 Zr2 Zr1 91.2(2) . 11_566 ?
O4 Zr2 Zr2 88.9(2) . 11_566 ?
O4 Zr2 Zr2 33.47(16) 11_566 11_566 ?
O4 Zr2 Zr2 33.46(16) . 8_656 ?
O4 Zr2 Zr2 88.9(2) 11_566 8_656 ?
O4 Zr2 O1 143.32(19) 11_566 . ?
O4 Zr2 O1 78.0(2) . . ?
O4 Zr2 O1 143.32(19) . 42_566 ?
O4 Zr2 O1 78.0(2) 11_566 42_566 ?
O4 Zr2 O3 71.9(2) 11_566 . ?
O4 Zr2 O3 71.9(2) . . ?
O4 Zr2 O4 109.2(5) . 11_566 ?
O4 Zr2 O6 68.6(2) 11_566 . ?
O4 Zr2 O6 68.6(2) . . ?
O4 Zr2 O7 81.8(3) 11_566 42_566 ?
O4 Zr2 O7 141.8(2) 11_566 . ?
O4 Zr2 O7 141.8(2) . 42_566 ?
O4 Zr2 O7 81.8(3) . . ?
O6 Zr2 Zr1 89.5(3) . 11_566 ?
O6 Zr2 Zr1 89.5(3) . . ?
O6 Zr2 Zr2 35.18(19) . 11_566 ?
O6 Zr2 Zr2 35.18(19) . 8_656 ?
O6 Zr2 O1 141.72(11) . . ?
O6 Zr2 O1 141.72(11) . 42_566 ?
O6 Zr2 O3 108.5(4) . . ?
O6 Zr2 O7 82.9(3) . 42_566 ?
O6 Zr2 O7 82.9(3) . . ?
O7 Zr2 Zr1 171.14(18) 42_566 . ?
O7 Zr2 Zr1 171.14(18) . 11_566 ?
O7 Zr2 Zr1 114.37(16) 42_566 11_566 ?
O7 Zr2 Zr1 114.37(16) . . ?
O7 Zr2 Zr2 81.21(18) . 8_656 ?
O7 Zr2 Zr2 81.21(18) 42_566 11_566 ?
O7 Zr2 Zr2 114.62(15) 42_566 8_656 ?
O7 Zr2 Zr2 114.62(15) . 11_566 ?
O7 Zr2 O7 69.4(3) . 42_566 ?
C1 O1 Zr2 134.0(3) . . ?
C1 O2 Zr1 132.8(4) . . ?
Zr1 O3 Zr1 112.5(3) . 11_566 ?
Zr1 O3 Zr2 107.8(3) . . ?
Zr1 O3 Zr2 107.8(3) 11_566 . ?
Zr2 O4 Zr1 108.3(3) . . ?
Zr2 O4 Zr1 108.3(3) 8_656 . ?
Zr2 O4 Zr2 113.1(3) . 8_656 ?
Zr1 O5 Zr1 108.9(4) 11_566 8_656 ?
Zr1 O5 Zr1 108.9(4) 11_566 . ?
Zr1 O5 Zr1 108.9(4) 8_656 . ?
Zr2 O6 Zr2 109.6(4) . 11_566 ?
Zr2 O6 Zr2 109.6(4) . 8_656 ?
Zr2 O6 Zr2 109.6(4) 11_566 8_656 ?
C9 O8 Zr1 118.2(7) . . ?
C11 O8 Zr1 87.9(7) . . ?
O1 C1 O2 125.1(5) . . ?
O1 C1 C2 117.5(5) . . ?
O2 C1 C2 117.3(5) . . ?
C3 C2 C1 121.7(6) . . ?
C3 C2 C5 117.3(6) . . ?
C5 C2 C1 121.0(6) . . ?
C2 C3 H3 119.1 . . ?
C2 C3 C4 121.8(8) . . ?
C4 C3 H3 119.1 . . ?
C3 C4 H4 119.6 . . ?
C7 C4 C3 120.8(8) . . ?
C7 C4 H4 119.6 . . ?
C2 C5 H5 120.0 . . ?
C6 C5 C2 119.9(8) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 118.3 . . ?
C7 C6 C5 123.4(8) . . ?
C7 C6 H6 118.3 . . ?
C4 C7 C8 121.8(7) . . ?
C6 C7 C4 116.5(5) . . ?
C6 C7 C8 121.7(6) . . ?
C7 C8 C7 115.4(6) 26_556 . ?
C8 C8 C7 122.3(3) 3_556 . ?
C8 C8 C7 122.3(3) 3_556 26_556 ?
O8 C9 O8 138.4(14) . 42_566 ?
C10 C9 O8 110.3(7) . . ?
C10 C9 O8 110.3(7) . 42_566 ?
O8 C11 Zr1 59.2(7) 38 . ?
O8 C11 Zr1 59.2(7) . . ?
O8 C11 O8 118.4(14) . 38 ?
C12 C11 Zr1 177(3) . . ?
C12 C11 O8 120.6(7) . . ?
C12 C11 O8 120.6(7) . 38 ?
Zr3 Zr3 Zr3 90.0 17_556 41_565 ?
Zr3 Zr3 Zr4 60.074(19) 41_565 25_566 ?
Zr3 Zr3 Zr4 60.07(2) 41_565 . ?
Zr3 Zr3 Zr4 60.074(19) 17_556 25_566 ?
Zr3 Zr3 Zr4 60.07(2) 17_556 . ?
Zr4 Zr3 Zr4 90.26(7) 25_566 . ?
O9 Zr3 Zr3 163.2(2) 26_556 41_565 ?
O9 Zr3 Zr3 163.2(2) . 17_556 ?
O9 Zr3 Zr3 73.2(2) 26_556 17_556 ?
O9 Zr3 Zr3 73.2(2) . 41_565 ?
O9 Zr3 Zr4 109.49(14) 26_556 25_566 ?
O9 Zr3 Zr4 109.49(14) . 25_566 ?
O9 Zr3 Zr4 109.49(14) 26_556 . ?
O9 Zr3 Zr4 109.49(14) . . ?
O9 Zr3 O9 123.6(4) . 26_556 ?
O10 Zr3 Zr3 114.5(2) . 17_556 ?
O10 Zr3 Zr3 114.5(2) 3_556 41_565 ?
O10 Zr3 Zr3 114.5(2) 3_556 17_556 ?
O10 Zr3 Zr3 114.5(2) . 41_565 ?
O10 Zr3 Zr4 80.7(4) . . ?
O10 Zr3 Zr4 80.7(4) 3_556 25_566 ?
O10 Zr3 Zr4 171.0(4) . 25_566 ?
O10 Zr3 Zr4 171.0(4) 3_556 . ?
O10 Zr3 O9 73.93(19) 3_556 26_556 ?
O10 Zr3 O9 73.93(19) 3_556 . ?
O10 Zr3 O9 73.93(19) . . ?
O10 Zr3 O9 73.93(19) . 26_556 ?
O10 Zr3 O10 108.3(7) 3_556 . ?
O11 Zr3 Zr3 88.6(3) 28 41_565 ?
O11 Zr3 Zr3 88.6(3) 3_556 17_556 ?
O11 Zr3 Zr3 34.8(3) . 17_556 ?
O11 Zr3 Zr3 34.8(3) 3_556 41_565 ?
O11 Zr3 Zr3 88.6(3) 26_556 17_556 ?
O11 Zr3 Zr3 88.6(3) . 41_565 ?
O11 Zr3 Zr3 34.8(3) 26_556 41_565 ?
O11 Zr3 Zr3 34.8(3) 28 17_556 ?
O11 Zr3 Zr4 34.3(3) 28 25_566 ?
O11 Zr3 Zr4 34.3(3) . . ?
O11 Zr3 Zr4 89.0(4) 28 . ?
O11 Zr3 Zr4 34.3(3) 3_556 25_566 ?
O11 Zr3 Zr4 89.0(4) . 25_566 ?
O11 Zr3 Zr4 89.0(4) 26_556 25_566 ?
O11 Zr3 Zr4 34.3(3) 26_556 . ?
O11 Zr3 Zr4 89.0(4) 3_556 . ?
O11 Zr3 O9 141.2(2) 3_556 26_556 ?
O11 Zr3 O9 141.2(2) . . ?
O11 Zr3 O9 77.6(4) 28 26_556 ?
O11 Zr3 O9 141.2(2) 28 . ?
O11 Zr3 O9 141.2(2) 26_556 26_556 ?
O11 Zr3 O9 77.6(4) . 26_556 ?
O11 Zr3 O9 77.6(4) 3_556 . ?
O11 Zr3 O9 77.6(4) 26_556 . ?
O11 Zr3 O10 83.5(5) 3_556 3_556 ?
O11 Zr3 O10 83.5(5) 26_556 . ?
O11 Zr3 O10 144.3(2) . 3_556 ?
O11 Zr3 O10 83.5(5) . . ?
O11 Zr3 O10 144.3(2) 26_556 3_556 ?
O11 Zr3 O10 83.5(5) 28 3_556 ?
O11 Zr3 O10 144.3(2) 3_556 . ?
O11 Zr3 O10 144.3(2) 28 . ?
O11 Zr3 O11 69.5(6) 28 . ?
O11 Zr3 O11 68.6(5) 28 3_556 ?
O11 Zr3 O11 106.6(8) 3_556 . ?
O11 Zr3 O11 68.6(5) 26_556 . ?
O11 Zr3 O11 106.6(8) 28 26_556 ?
O11 Zr3 O11 69.5(6) 26_556 3_556 ?
Zr3 Zr4 Zr3 89.74(7) 41_565 17_556 ?
Zr3 Zr4 Zr3 59.85(4) 25_566 17_556 ?
Zr3 Zr4 Zr3 59.85(4) 41_565 25_566 ?
Zr3 Zr4 Zr3 59.85(4) . 17_556 ?
Zr3 Zr4 Zr3 59.85(4) . 41_565 ?
Zr3 Zr4 Zr3 89.74(7) . 25_566 ?
O11 Zr4 Zr3 88.6(4) 4_566 . ?
O11 Zr4 Zr3 34.52(19) 27_565 25_566 ?
O11 Zr4 Zr3 88.6(4) 26_556 17_556 ?
O11 Zr4 Zr3 88.6(4) 26_556 25_566 ?
O11 Zr4 Zr3 88.6(4) . 41_565 ?
O11 Zr4 Zr3 34.52(19) . . ?
O11 Zr4 Zr3 88.6(4) . 25_566 ?
O11 Zr4 Zr3 88.6(4) 4_566 17_556 ?
O11 Zr4 Zr3 88.6(4) 27_565 . ?
O11 Zr4 Zr3 34.52(19) . 17_556 ?
O11 Zr4 Zr3 34.52(19) 26_556 . ?
O11 Zr4 Zr3 34.52(19) 26_556 41_565 ?
O11 Zr4 Zr3 34.52(19) 4_566 25_566 ?
O11 Zr4 Zr3 34.52(19) 4_566 41_565 ?
O11 Zr4 Zr3 88.6(4) 27_565 41_565 ?
O11 Zr4 Zr3 34.52(19) 27_565 17_556 ?
O11 Zr4 O11 69.0(4) . 26_556 ?
O11 Zr4 O11 69.0(4) . 27_565 ?
O11 Zr4 O11 69.0(4) 26_556 4_566 ?
O11 Zr4 O11 106.4(8) 26_556 27_565 ?
O11 Zr4 O11 69.0(4) 4_566 27_565 ?
O11 Zr4 O11 106.4(8) . 4_566 ?
O11 Zr4 O12 83.8(5) . . ?
O11 Zr4 O12 144.08(16) 4_566 42_566 ?
O11 Zr4 O12 144.08(16) 27_565 26_556 ?
O11 Zr4 O12 144.08(16) 26_556 . ?
O11 Zr4 O12 83.8(5) 26_556 42_566 ?
O11 Zr4 O12 144.08(16) . 26_556 ?
O11 Zr4 O12 83.8(5) 27_565 . ?
O11 Zr4 O12 83.8(5) 4_566 17_556 ?
O11 Zr4 O12 83.8(5) 26_556 26_556 ?
O11 Zr4 O12 83.8(5) 27_565 17_556 ?
O11 Zr4 O12 144.08(16) 4_566 . ?
O11 Zr4 O12 83.8(5) 4_566 26_556 ?
O11 Zr4 O12 144.08(16) . 17_556 ?
O11 Zr4 O12 83.8(5) . 42_566 ?
O11 Zr4 O12 144.08(16) 27_565 42_566 ?
O11 Zr4 O12 144.08(16) 26_556 17_556 ?
O12 Zr4 Zr3 114.5(3) . . ?
O12 Zr4 Zr3 114.5(3) 42_566 17_556 ?
O12 Zr4 Zr3 114.5(3) 42_566 41_565 ?
O12 Zr4 Zr3 170.8(5) 42_566 25_566 ?
O12 Zr4 Zr3 114.5(3) . 25_566 ?
O12 Zr4 Zr3 81.0(5) 42_566 . ?
O12 Zr4 Zr3 170.8(5) 17_556 . ?
O12 Zr4 Zr3 114.5(3) 17_556 17_556 ?
O12 Zr4 Zr3 170.8(5) 26_556 17_556 ?
O12 Zr4 Zr3 114.5(3) 26_556 25_566 ?
O12 Zr4 Zr3 170.7(5) . 41_565 ?
O12 Zr4 Zr3 114.5(3) 17_556 41_565 ?
O12 Zr4 Zr3 114.5(3) 26_556 . ?
O12 Zr4 Zr3 81.0(5) 17_556 25_566 ?
O12 Zr4 Zr3 81.0(5) 26_556 41_565 ?
O12 Zr4 Zr3 81.0(5) . 17_556 ?
O12 Zr4 O12 69.9(5) . 17_556 ?
O12 Zr4 O12 69.9(5) 42_566 26_556 ?
O12 Zr4 O12 108.2(10) . 26_556 ?
O12 Zr4 O12 69.9(5) . 42_566 ?
O12 Zr4 O12 108.2(10) 17_556 42_566 ?
O12 Zr4 O12 69.9(5) 17_556 26_556 ?
C13 O9 Zr3 137.4(8) . . ?
C15 O10 Zr3 127.8(17) . . ?
Zr3 O11 Zr3 110.4(5) . 17_556 ?
Zr4 O11 Zr3 111.2(4) . 17_556 ?
Zr4 O11 Zr3 111.2(4) . . ?
C15 O12 Zr4 121.4(15) 17_556 . ?
O9 C13 O9 118.8(15) . 18 ?
O9 C13 C14 120.6(7) . . ?
O9 C13 C14 120.6(7) 18 . ?
O10 C15 O12 129(2) . 42_566 ?

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 C1 O1 -10.6(10) . . . . ?
Zr1 O2 C1 C2 171.5(4) . . . . ?
Zr1 O8 C9 O8 -14(3) . . . 42_566 ?
Zr1 O8 C9 C10 179(2) . . . . ?
Zr1 O8 C11 O8 3.4(15) . . . 38 ?
Zr1 O8 C11 C12 177(3) . . . . ?
Zr2 O1 C1 O2 12.8(10) . . . . ?
Zr2 O1 C1 C2 -169.4(4) . . . . ?
O1 C1 C2 C3 164.8(8) . . . . ?
O1 C1 C2 C5 -15.4(10) . . . . ?
O2 C1 C2 C3 -17.2(11) . . . . ?
O2 C1 C2 C5 162.6(8) . . . . ?
C1 C2 C3 C4 -173.7(10) . . . . ?
C1 C2 C5 C6 175.7(9) . . . . ?
C2 C3 C4 C7 -4.3(19) . . . . ?
C2 C5 C6 C7 0.2(18) . . . . ?
C3 C2 C5 C6 -4.5(15) . . . . ?
C3 C4 C7 C6 -0.2(16) . . . . ?
C3 C4 C7 C8 179.4(10) . . . . ?
C4 C7 C8 C7 -92.2(10) . . . 26_556 ?
C4 C7 C8 C8 90.5(8) . . . 3_556 ?
C5 C2 C3 C4 6.5(17) . . . . ?
C5 C6 C7 C4 2.2(16) . . . . ?
C5 C6 C7 C8 -177.4(10) . . . . ?
C6 C7 C8 C7 87.3(10) . . . 26_556 ?
C6 C7 C8 C8 -90.0(8) . . . 3_556 ?
Zr3 O9 C13 O9 0.000(6) . . . 18 ?
Zr3 O9 C13 C14 180.000(3) . . . . ?
Zr3 O10 C15 O12 0.0 . . . 42_566 ?

_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 -0.011 -0.942 -0.507 15457.7 3232.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
