# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_PCN-822
_database_code_depnum_ccdc_archive 'CCDC 1908132'
loop_
_audit_author_name
_audit_author_address
'Yingmu Zhang'
;Texas A and M University
United States of America
;
_audit_update_record             
;
2019-04-04 deposited with the CCDC.	2019-08-05 downloaded from the CCDC.
;
_audit_creation_date             2018-12-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.13(C456 O128 Zr24)'
_chemical_formula_sum            'C57 H28 O16 Zr3'
_chemical_formula_weight         1242.45
_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      tetragonal
_space_group_IT_number           141
_space_group_name_H-M_alt        'I 41/a m d'
_space_group_name_Hall           '-I 4bd 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/4, x+3/4, z+1/4'
'-x, -y+1/2, z'
'y+1/4, -x+1/4, z+3/4'
'x, -y, -z'
'-x, y+1/2, -z'
'y+1/4, x+3/4, -z+1/4'
'-y+1/4, -x+1/4, -z+3/4'
'x+1/2, y+1/2, z+1/2'
'-y+3/4, x+5/4, z+3/4'
'-x+1/2, -y+1, z+1/2'
'y+3/4, -x+3/4, z+5/4'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1, -z+1/2'
'y+3/4, x+5/4, -z+3/4'
'-y+3/4, -x+3/4, -z+5/4'
'-x, -y, -z'
'y-1/4, -x-3/4, -z-1/4'
'x, y-1/2, -z'
'-y-1/4, x-1/4, -z-3/4'
'-x, y, z'
'x, -y-1/2, z'
'-y-1/4, -x-3/4, z-1/4'
'y-1/4, x-1/4, z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'y+1/4, -x-1/4, -z+1/4'
'x+1/2, y, -z+1/2'
'-y+1/4, x+1/4, -z-1/4'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y, z+1/2'
'-y+1/4, -x-1/4, z+1/4'
'y+1/4, x+1/4, z-1/4'

_cell_length_a                   15.0920(12)
_cell_length_b                   15.0920(12)
_cell_length_c                   98.494(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     22434(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6905
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      60.4239
_cell_measurement_theta_min      2.9644
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.529
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.5946
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1247 before and 0.0614 after correction.
The Ratio of minimum to maximum transmission is 0.7908.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.736
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4944
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1176
_diffrn_reflns_av_unetI/netI     0.0804
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       111
_diffrn_reflns_limit_l_min       -109
_diffrn_reflns_number            31734
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        60.979
_diffrn_reflns_theta_max         60.979
_diffrn_reflns_theta_min         2.962
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'microfocus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2083
_reflns_number_total             4617
_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+ ver. (Bruker, 2001)'
_computing_data_collection       'APEX2  (Bruker, 2008)'
_computing_data_reduction        'SAINT+ ver. (Bruker, 2001)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_diff_density_max         0.927
_refine_diff_density_min         -1.161
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       0.000023(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     57
_refine_ls_number_reflns         4617
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1655
_refine_ls_R_factor_gt           0.1121
_refine_ls_restrained_S_all      1.056
_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          0.3190
_refine_ls_wR_factor_ref         0.3561
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C15-C16
 1.51 with sigma of 0.02
 C15-C17
 1.51 with sigma of 0.02
 C15-C18
 1.51 with sigma of 0.02
2. Restrained planarity
 C17_$1, C16_$1, C18, C17, C16, C18_$1
 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
Uanis(C17) = Uanis(C18) = Uanis(C16) = Uanis(C15)
Uanis(C18) = Uanis(C17) = Uanis(C16) = Uanis(C15) = Uanis(C14) = Uanis(C13) =
Uanis(C11) = Uanis(C12)
Uanis(C18) = Uanis(C17) = Uanis(C16) = Uanis(C15) = Uanis(C14) = Uanis(C13) =
Uanis(C11) = Uanis(C12) = Uanis(C10) = Uanis(C9) = Uanis(C8) = Uanis(C5) =
Uanis(C4) = Uanis(C3) = Uanis(C2) = Uanis(C7) = Uanis(C6) = Uanis(C1)
4. Others
 Fixed Sof: C12(0.5) C14(0.5) C17(0.25) C15(0.5) C16(0.25) C18(0.25)
5.a Rotating group:
 O5(C1,C8,C2,C7,C10,C11,C12,C13,C3,C9,C6,C14,C4,C17,C15,C16,C5,C18)
;
_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
Zr1 Zr 0.0000 0.7500 0.10032(2) 0.0954(8) Uani 1 4 d S T P . .
Zr2 Zr 0.11723(6) 0.63277(6) 0.1250 0.1064(7) Uani 1 2 d S T P . .
O4 O 0.0991(5) 0.7500 0.11452(6) 0.086(3) Uani 1 2 d S T P . .
O3 O 0.0000 0.6128(5) 0.11126(6) 0.109(3) Uani 1 2 d S T P . .
O2 O 0.0886(4) 0.6647(5) 0.08928(5) 0.114(2) Uani 1 1 d . . . . .
O1 O 0.1751(5) 0.5981(5) 0.10442(5) 0.129(3) Uani 1 1 d . . . . .
O5 O 0.1156(4) 0.4892(3) 0.12359(3) 0.142(3) Uani 1 1 d . . . . .
C1 C 0.1548(2) 0.6181(3) 0.09229(3) 0.207(2) Uani 1 1 d GR . . . .
C8 C 0.3682(2) 0.5226(3) 0.04823(4) 0.207(2) Uani 1 1 d GR . . . .
C2 C 0.2119(2) 0.5799(3) 0.08148(3) 0.207(2) Uani 1 1 d GR . . . .
C7 C 0.2856(2) 0.5336(3) 0.08319(4) 0.207(2) Uani 1 1 d GR . . . .
C10 C 0.4551(2) 0.4867(3) 0.02450(4) 0.207(2) Uani 1 1 d GR . . . .
C11 C 0.4088(2) 0.4958(3) 0.01221(3) 0.207(2) Uani 1 1 d GR . . . .
C12 C 0.4545(2) 0.5005(3) -0.00002(3) 0.207(2) Uani 1 2 d GR . . . .
C13 C 0.3150(2) 0.4954(3) 0.01246(3) 0.207(2) Uani 1 1 d GR . . . .
C3 C 0.1853(2) 0.5964(3) 0.06775(3) 0.207(2) Uani 1 1 d GR . . . .
C9 C 0.4032(2) 0.5065(3) 0.03761(4) 0.207(2) Uani 1 1 d GR . . . .
C6 C 0.3390(2) 0.5238(3) 0.07152(4) 0.207(2) Uani 1 1 d GR . . . .
C14 C 0.2622(2) 0.5005(3) -0.00001(3) 0.207(2) Uani 1 2 d GR . . . .
C4 C 0.2367(2) 0.5780(3) 0.05723(3) 0.207(2) Uani 1 1 d GR . . . .
C17 C 0.1343(2) 0.6000(3) 0.00065(3) 0.207(2) Uani 0.25 1 d DGR . . . .
C15 C 0.1582(2) 0.5005(3) -0.00001(3) 0.207(2) Uani 1 2 d DGR . . . .
C16 C 0.1330(2) 0.5719(3) 0.01029(3) 0.207(2) Uani 0.25 1 d DGR . . . .
C5 C 0.3112(2) 0.5378(3) 0.05928(3) 0.207(2) Uani 1 1 d GR . . . .
C18 C 0.1315(2) 0.5294(3) -0.01395(3) 0.207(2) Uani 0.25 1 d DGR . . . .


_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 Zr2 3.4886(13) . ?
Zr1 Zr2 3.4885(13) 26_465 ?
Zr1 Zr2 3.4885(13) 3_565 ?
Zr1 Zr2 3.4885(13) 20_666 ?
Zr1 O4 2.048(6) . ?
Zr1 O4 2.048(6) 3_565 ?
Zr1 O3 2.335(8) 3_565 ?
Zr1 O3 2.335(8) . ?
Zr1 O2 2.151(6) 22_575 ?
Zr1 O2 2.151(6) . ?
Zr1 O2 2.151(6) 3_565 ?
Zr1 O2 2.151(6) 21 ?
Zr2 Zr1 3.4886(13) 26_465 ?
Zr2 Zr2 3.538(2) 20_666 ?
Zr2 Zr2 3.538(2) 26_465 ?
Zr2 O4 2.066(3) . ?
Zr2 O4 2.066(3) 26_465 ?
Zr2 O3 2.248(4) 20_666 ?
Zr2 O3 2.248(4) . ?
Zr2 O1 2.268(6) . ?
Zr2 O1 2.269(6) 16_554 ?
Zr2 O5 2.172(4) 16_554 ?
Zr2 O5 2.172(4) . ?
O4 Zr2 2.066(3) 20_666 ?
O3 Zr2 2.248(4) 26_465 ?
O2 C1 1.257(8) . ?
O1 C1 1.270(6) . ?
C1 C2 1.4857 . ?
C8 C9 1.1969 . ?
C8 C5 1.4060 . ?
C2 C7 1.3243 . ?
C2 C3 1.4319 . ?
C7 C6 1.4123 . ?
C10 C10 1.356(7) 21_655 ?
C10 C11 1.4037 . ?
C10 C9 1.5390 . ?
C11 C12 1.3898 . ?
C11 C13 1.4167 . ?
C12 C11 1.386(5) 5_565 ?
C12 C12 1.372(7) 17_665 ?
C13 C14 1.4662 . ?
C3 C4 1.3241 . ?
C6 C5 1.2936 . ?
C14 C13 1.464(5) 5_565 ?
C14 C15 1.5695 . ?
C4 C5 1.2940 . ?
C17 C15 1.5461 . ?
C17 C16 1.0402 . ?
C17 C18 1.7905 . ?
C15 C17 1.561(8) 5_565 ?
C15 C16 1.5282 . ?
C15 C16 1.538(7) 5_565 ?
C15 C18 1.4957 . ?
C15 C18 1.501(6) 5_565 ?
C16 C18 1.571(8) 5_565 ?
C18 C16 1.571(8) 5_565 ?

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 Zr2 91.65(4) 3_565 . ?
Zr2 Zr1 Zr2 60.95(2) 3_565 26_465 ?
Zr2 Zr1 Zr2 91.65(4) 20_666 26_465 ?
Zr2 Zr1 Zr2 60.95(2) 20_666 . ?
Zr2 Zr1 Zr2 60.95(2) 26_465 . ?
Zr2 Zr1 Zr2 60.95(2) 20_666 3_565 ?
O4 Zr1 Zr2 32.18(6) . . ?
O4 Zr1 Zr2 83.95(17) 3_565 20_666 ?
O4 Zr1 Zr2 32.18(6) . 20_666 ?
O4 Zr1 Zr2 32.18(6) 3_565 26_465 ?
O4 Zr1 Zr2 83.95(17) 3_565 . ?
O4 Zr1 Zr2 83.95(17) . 26_465 ?
O4 Zr1 Zr2 32.18(6) 3_565 3_565 ?
O4 Zr1 Zr2 83.95(17) . 3_565 ?
O4 Zr1 O4 93.9(4) 3_565 . ?
O4 Zr1 O3 71.63(12) . 3_565 ?
O4 Zr1 O3 71.63(12) 3_565 3_565 ?
O4 Zr1 O3 71.63(12) 3_565 . ?
O4 Zr1 O3 71.62(12) . . ?
O4 Zr1 O2 143.06(18) 3_565 . ?
O4 Zr1 O2 143.06(18) . 21 ?
O4 Zr1 O2 83.7(2) . 22_575 ?
O4 Zr1 O2 83.7(2) . . ?
O4 Zr1 O2 143.06(17) 3_565 22_575 ?
O4 Zr1 O2 83.7(2) 3_565 21 ?
O4 Zr1 O2 83.7(2) 3_565 3_565 ?
O4 Zr1 O2 143.06(18) . 3_565 ?
O3 Zr1 Zr2 39.51(10) 3_565 20_666 ?
O3 Zr1 Zr2 97.37(14) 3_565 26_465 ?
O3 Zr1 Zr2 97.37(14) . 20_666 ?
O3 Zr1 Zr2 97.37(14) 3_565 . ?
O3 Zr1 Zr2 39.51(10) . 26_465 ?
O3 Zr1 Zr2 39.51(10) 3_565 3_565 ?
O3 Zr1 Zr2 39.51(10) . . ?
O3 Zr1 Zr2 97.37(14) . 3_565 ?
O3 Zr1 O3 125.0(3) 3_565 . ?
O2 Zr1 Zr2 109.90(14) . 20_666 ?
O2 Zr1 Zr2 166.15(17) 3_565 . ?
O2 Zr1 Zr2 111.34(17) 21 . ?
O2 Zr1 Zr2 109.90(14) 21 3_565 ?
O2 Zr1 Zr2 166.15(17) 21 20_666 ?
O2 Zr1 Zr2 74.54(17) . . ?
O2 Zr1 Zr2 109.90(14) 22_575 . ?
O2 Zr1 Zr2 166.15(17) . 3_565 ?
O2 Zr1 Zr2 111.34(17) . 26_465 ?
O2 Zr1 Zr2 111.34(17) 3_565 20_666 ?
O2 Zr1 Zr2 74.53(17) 3_565 3_565 ?
O2 Zr1 Zr2 74.53(17) 22_575 20_666 ?
O2 Zr1 Zr2 166.15(17) 22_575 26_465 ?
O2 Zr1 Zr2 109.90(14) 3_565 26_465 ?
O2 Zr1 Zr2 111.34(17) 22_575 3_565 ?
O2 Zr1 Zr2 74.53(17) 21 26_465 ?
O2 Zr1 O3 72.7(2) 21 . ?
O2 Zr1 O3 72.7(2) 22_575 3_565 ?
O2 Zr1 O3 139.83(16) . 3_565 ?
O2 Zr1 O3 139.83(16) 22_575 . ?
O2 Zr1 O3 72.7(2) 3_565 3_565 ?
O2 Zr1 O3 139.83(16) 3_565 . ?
O2 Zr1 O3 72.7(2) . . ?
O2 Zr1 O3 139.83(16) 21 3_565 ?
O2 Zr1 O2 73.5(3) 22_575 . ?
O2 Zr1 O2 76.9(3) 21 . ?
O2 Zr1 O2 119.3(3) 21 22_575 ?
O2 Zr1 O2 119.3(3) 3_565 . ?
O2 Zr1 O2 76.9(3) 22_575 3_565 ?
O2 Zr1 O2 73.5(3) 21 3_565 ?
Zr1 Zr2 Zr1 88.35(4) . 26_465 ?
Zr1 Zr2 Zr2 59.525(12) . 20_666 ?
Zr1 Zr2 Zr2 59.526(12) 26_465 26_465 ?
Zr1 Zr2 Zr2 59.525(12) . 26_465 ?
Zr1 Zr2 Zr2 59.526(12) 26_465 20_666 ?
Zr2 Zr2 Zr2 90.0 26_465 20_666 ?
O4 Zr2 Zr1 81.19(17) . 26_465 ?
O4 Zr2 Zr1 31.86(17) . . ?
O4 Zr2 Zr1 81.19(17) 26_465 . ?
O4 Zr2 Zr1 31.86(17) 26_465 26_465 ?
O4 Zr2 Zr2 31.11(13) 26_465 26_465 ?
O4 Zr2 Zr2 82.4(2) 26_465 20_666 ?
O4 Zr2 Zr2 31.11(13) . 20_666 ?
O4 Zr2 Zr2 82.4(2) . 26_465 ?
O4 Zr2 O4 91.3(4) . 26_465 ?
O4 Zr2 O3 73.1(3) 26_465 20_666 ?
O4 Zr2 O3 69.18(18) 26_465 . ?
O4 Zr2 O3 73.2(3) . . ?
O4 Zr2 O3 69.18(19) . 20_666 ?
O4 Zr2 O1 78.6(2) . . ?
O4 Zr2 O1 143.8(2) . 16_554 ?
O4 Zr2 O1 143.8(2) 26_465 . ?
O4 Zr2 O1 78.6(2) 26_465 16_554 ?
O4 Zr2 O5 98.9(3) 26_465 . ?
O4 Zr2 O5 145.17(17) 26_465 16_554 ?
O4 Zr2 O5 98.9(3) . 16_554 ?
O4 Zr2 O5 145.17(17) . . ?
O3 Zr2 Zr1 95.07(15) . 26_465 ?
O3 Zr2 Zr1 95.08(15) 20_666 . ?
O3 Zr2 Zr1 41.4(2) 20_666 26_465 ?
O3 Zr2 Zr1 41.4(2) . . ?
O3 Zr2 Zr2 38.09(12) . 26_465 ?
O3 Zr2 Zr2 38.09(12) 20_666 20_666 ?
O3 Zr2 Zr2 97.7(2) . 20_666 ?
O3 Zr2 Zr2 97.7(2) 20_666 26_465 ?
O3 Zr2 O3 125.0(4) . 20_666 ?
O3 Zr2 O1 74.6(2) . . ?
O3 Zr2 O1 131.9(2) . 16_554 ?
O3 Zr2 O1 131.9(2) 20_666 . ?
O3 Zr2 O1 74.6(2) 20_666 16_554 ?
O1 Zr2 Zr1 159.24(17) . 26_465 ?
O1 Zr2 Zr1 71.93(17) . . ?
O1 Zr2 Zr1 71.93(16) 16_554 26_465 ?
O1 Zr2 Zr1 159.23(17) 16_554 . ?
O1 Zr2 Zr2 112.66(17) . 26_465 ?
O1 Zr2 Zr2 112.66(17) 16_554 20_666 ?
O1 Zr2 Zr2 103.34(18) 16_554 26_465 ?
O1 Zr2 Zr2 103.34(18) . 20_666 ?
O1 Zr2 O1 128.4(3) . 16_554 ?
O5 Zr2 Zr1 123.04(10) 16_554 . ?
O5 Zr2 Zr1 123.04(10) . 26_465 ?
O5 Zr2 Zr1 117.12(14) . . ?
O5 Zr2 Zr1 117.11(14) 16_554 26_465 ?
O5 Zr2 Zr2 176.26(10) 16_554 26_465 ?
O5 Zr2 Zr2 89.37(17) . 26_465 ?
O5 Zr2 Zr2 89.37(17) 16_554 20_666 ?
O5 Zr2 Zr2 176.27(10) . 20_666 ?
O5 Zr2 O3 145.64(16) . 20_666 ?
O5 Zr2 O3 79.6(3) 16_554 20_666 ?
O5 Zr2 O3 79.6(3) . . ?
O5 Zr2 O3 145.65(16) 16_554 . ?
O5 Zr2 O1 71.1(2) . 16_554 ?
O5 Zr2 O1 73.54(19) . . ?
O5 Zr2 O1 73.53(19) 16_554 16_554 ?
O5 Zr2 O1 71.1(2) 16_554 . ?
O5 Zr2 O5 91.5(3) . 16_554 ?
Zr1 O4 Zr2 116.0(2) . 20_666 ?
Zr1 O4 Zr2 116.0(2) . . ?
Zr2 O4 Zr2 117.8(3) 20_666 . ?
Zr2 O3 Zr1 99.1(3) 26_465 . ?
Zr2 O3 Zr1 99.1(3) . . ?
Zr2 O3 Zr2 103.8(2) 26_465 . ?
C1 O2 Zr1 135.2(4) . . ?
C1 O1 Zr2 133.8(5) . . ?
O2 C1 C2 120.6(3) . . ?
O1 C1 O2 123.1(5) . . ?
O1 C1 C2 116.3(3) . . ?
C9 C8 C5 168.4 . . ?
C7 C2 C1 126.9 . . ?
C7 C2 C3 116.57(5) . . ?
C3 C2 C1 116.6 . . ?
C2 C7 C6 115.58(8) . . ?
C10 C10 C11 119.8 21_655 . ?
C10 C10 C9 120.5 21_655 . ?
C11 C10 C9 116.9 . . ?
C10 C11 C13 118.8 . . ?
C12 C11 C10 120.4 . . ?
C12 C11 C13 120.7 . . ?
C11 C12 C11 120.42(14) 5_565 . ?
C12 C12 C11 119.6(3) 17_665 . ?
C12 C12 C11 120.0(4) 17_665 5_565 ?
C11 C13 C14 122.0 . . ?
C4 C3 C2 122.6 . . ?
C8 C9 C10 175.7 . . ?
C5 C6 C7 123.8 . . ?
C13 C14 C13 114.04(13) 5_565 . ?
C13 C14 C15 123.02(13) 5_565 . ?
C13 C14 C15 122.9 . . ?
C5 C4 C3 119.0 . . ?
C15 C17 C18 52.6 . . ?
C16 C17 C15 69.3 . . ?
C16 C17 C18 119.3 . . ?
C14 C15 C17 103.35(7) . 5_565 ?
C17 C15 C14 103.5 . . ?
C17 C15 C17 153.18(7) . 5_565 ?
C17 C15 C16 131.3(2) . 5_565 ?
C16 C15 C14 104.31(8) 5_565 . ?
C16 C15 C14 104.4 . . ?
C16 C15 C17 39.5 . . ?
C16 C15 C17 130.9(2) . 5_565 ?
C16 C15 C17 39.2(2) 5_565 5_565 ?
C16 C15 C16 151.27(7) . 5_565 ?
C18 C15 C14 105.6 . . ?
C18 C15 C14 105.56(9) 5_565 . ?
C18 C15 C17 72.1 . . ?
C18 C15 C17 100.6(2) . 5_565 ?
C18 C15 C17 71.5(3) 5_565 5_565 ?
C18 C15 C17 101.0(3) 5_565 . ?
C18 C15 C16 109.7 . . ?
C18 C15 C16 62.5(3) 5_565 . ?
C18 C15 C16 62.3(3) . 5_565 ?
C18 C15 C16 108.9(5) 5_565 5_565 ?
C18 C15 C18 148.83(7) . 5_565 ?
C17 C16 C15 71.2 . . ?
C17 C16 C18 127.3(2) . 5_565 ?
C15 C16 C18 57.9(2) . 5_565 ?
C6 C5 C8 119.8 . . ?
C6 C5 C4 120.3 . . ?
C4 C5 C8 119.15(5) . . ?
C15 C18 C17 55.3 . . ?
C15 C18 C16 60.1(2) . 5_565 ?
C16 C18 C17 113.3(2) 5_565 . ?

_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 -0.862 -0.241 -0.319 14314.2 2667.1 ?

_olex2_submission_special_instructions 'No special instructions were received'
