# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 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. 
# 
#######################################################################

data_zxr-2058_sq
_database_code_depnum_ccdc_archive 'CCDC 1954445'
loop_
_audit_author_name
_audit_author_address
'xiurong zhang'
;China University of Petroleum (East China)
China
;
_audit_update_record             
;
2019-09-29 deposited with the CCDC.	2019-11-25 downloaded from the CCDC.
;
_audit_creation_date             2019-09-29
_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         '0.25(C184 H184 O64 Zr12)'
_chemical_formula_sum            'C46 H46 O16 Zr3'
_chemical_formula_weight         1128.49
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Zr '
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           128
_space_group_name_H-M_alt        'P 4/m n c'
_space_group_name_Hall           '-P 4 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, z'
'-y+1/2, -x+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'y, -x, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'y, -x, -z'
'-x-1/2, y-1/2, z-1/2'
'x, y, -z'
'y-1/2, x-1/2, z-1/2'
'-y-1/2, -x-1/2, z-1/2'
'-y, x, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   19.1184(5)
_cell_length_b                   19.1184(5)
_cell_length_c                   32.7397(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11966.8(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3571
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      66.1480
_cell_measurement_theta_min      4.6220
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.337
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.23803
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.626
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2280
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1571
_diffrn_reflns_av_unetI/netI     0.1194
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            21932
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        66.564
_diffrn_reflns_theta_max         66.564
_diffrn_reflns_theta_min         4.241
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0450
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -14.00  13.00   1.00   20.50    --    0.00  57.00-180.00   27
  2  ω     37.00  67.00   1.00   20.50    --    0.00  57.00-180.00   30
  3  ω     57.00  84.00   1.00   82.00    --   53.47 -77.00-120.00   27
  4  ω     56.00  83.00   1.00   82.00    --   53.47  62.00-149.00   27
  5  ω     24.00 111.00   1.00   82.00    --   53.47-125.00-120.00   87
  6  ω     36.00  78.00   1.00   82.00    --   53.47  57.00   0.00   42
  7  ω    122.00 177.00   1.00   25.00    --  106.95  25.00 -90.00   55
  8  ω     52.00  79.00   1.00   25.00    --  106.95-111.00 120.00   27
  9  ω     77.00 178.00   1.00   25.00    --  106.95  25.00   0.00  101
 10  ω     39.00 130.00   1.00   25.00    --  106.95 -77.00-150.00   91
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0458951000
_diffrn_orient_matrix_UB_12      0.0180114000
_diffrn_orient_matrix_UB_13      -0.0372469000
_diffrn_orient_matrix_UB_21      0.0363910000
_diffrn_orient_matrix_UB_22      -0.0577430000
_diffrn_orient_matrix_UB_23      -0.0249388000
_diffrn_orient_matrix_UB_31      -0.0553328000
_diffrn_orient_matrix_UB_32      -0.0531143000
_diffrn_orient_matrix_UB_33      0.0144746000
_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              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2970
_reflns_number_total             5380
_reflns_odcompleteness_completeness 99.79
_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 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.664
_refine_diff_density_min         -1.350
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       0.00015(4)
_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   0.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         5380
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1321
_refine_ls_R_factor_gt           0.0878
_refine_ls_restrained_S_all      0.987
_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)+(0.1452P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2211
_refine_ls_wR_factor_ref         0.2685
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H6 of O6
 At 1.5 times of:
  All C(H,H,H) groups, H3 of O3, H1 of O1
2. Others
 Fixed Sof: H7A(0.5) H7B(0.5) H7C(0.5)
3.a Riding coordinates:
 O1(H1), O3(H3), C7(H7A,H7B,H7C)
3.b Ternary CH refined with riding coordinates:
 O6(H6)
3.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C15(H15), C16(H16), C10(H10)
3.d Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.0000 0.42502(3) 0.0466(4) Uani 1 4 d S T P . .
Zr2 Zr 0.04394(4) 0.12290(4) 0.5000 0.0526(3) Uani 1 2 d S T P . .
O1 O 0.1484(4) 0.1640(4) 0.5000 0.087(2) Uani 1 2 d S T P . .
H1 H 0.1683 0.1533 0.4776 0.130 Uiso 1 1 d R . . . .
O2 O 0.0314(2) 0.0933(2) 0.39112(13) 0.0558(11) Uani 1 1 d . . . . .
O3 O -0.0135(5) 0.2231(4) 0.5000 0.096(3) Uani 1 2 d S T P . .
H3 H -0.0357 0.2273 0.5224 0.144 Uiso 1 1 d R . . . .
C1 C 0.0242(3) 0.4176(4) 0.2775(2) 0.0599(18) Uani 1 1 d . . . . .
C2 C -0.0386(4) 0.4129(4) 0.3067(2) 0.077(2) Uani 1 1 d . . . . .
H2A H -0.0483 0.3648 0.3128 0.115 Uiso 1 1 calc GR . . . .
H2B H -0.0788 0.4338 0.2941 0.115 Uiso 1 1 calc GR . . . .
H2C H -0.0280 0.4374 0.3316 0.115 Uiso 1 1 calc GR . . . .
C4 C 0.1306(4) 0.3694(4) 0.2500 0.068(3) Uani 1 2 d S T P . .
C5 C 0.0765(4) 0.3672(3) 0.2783(2) 0.0627(18) Uani 1 1 d . . . . .
O6 O -0.0386(2) 0.0829(3) 0.46364(15) 0.0843(17) Uani 1 1 d . . . . .
H6 H -0.0564 0.1206 0.4462 0.101 Uiso 1 1 calc R . . . .
C7 C 0.1876(3) 0.3124(3) 0.2500 0.092(4) Uani 1 2 d S T P . .
H7A H 0.1667 0.2683 0.2556 0.139 Uiso 0.5 1 d R . . A -1
H7B H 0.2217 0.3234 0.2706 0.139 Uiso 0.5 1 d R . . A -1
H7C H 0.2100 0.3116 0.2237 0.139 Uiso 0.5 1 d R . . A -1
C9 C 0.0492(5) 0.2448(4) 0.3000(2) 0.092(3) Uani 1 1 d . . . . .
H9 H 0.0359 0.2344 0.2734 0.110 Uiso 1 1 calc R . . . .
O4 O 0.0600(3) 0.1719(3) 0.43896(14) 0.0785(15) Uani 1 1 d . . . . .
C12 C 0.0727(4) 0.3092(4) 0.3089(2) 0.0613(18) Uani 1 1 d . . . . .
C13 C 0.0280(3) 0.4720(3) 0.2500 0.058(2) Uani 1 2 d S T P . .
C15 C 0.0443(5) 0.1934(4) 0.3298(2) 0.081(2) Uani 1 1 d . . . . .
H15 H 0.0292 0.1489 0.3225 0.097 Uiso 1 1 calc R . . . .
C8 C 0.0486(4) 0.1543(4) 0.4022(2) 0.0639(19) Uani 1 1 d . . . . .
C16 C 0.0853(5) 0.2721(4) 0.3788(2) 0.088(3) Uani 1 1 d . . . . .
H16 H 0.0972 0.2829 0.4056 0.106 Uiso 1 1 calc R . . . .
C10 C 0.0924(5) 0.3225(4) 0.3489(3) 0.089(3) Uani 1 1 d . . . . .
H10 H 0.1106 0.3661 0.3557 0.107 Uiso 1 1 calc R . . . .
C11 C 0.0611(3) 0.2067(4) 0.36993(19) 0.0582(18) Uani 1 1 d . . . . .


_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 3.5005(9) . ?
Zr1 Zr2 3.5005(9) 9_556 ?
Zr1 Zr2 3.5005(9) 2 ?
Zr1 Zr2 3.5005(9) 10_556 ?
Zr1 O2 2.186(4) . ?
Zr1 O2 2.186(4) 2 ?
Zr1 O2 2.186(4) 4 ?
Zr1 O2 2.186(4) 7 ?
Zr1 O6 2.157(5) . ?
Zr1 O6 2.157(5) 4 ?
Zr1 O6 2.157(5) 7 ?
Zr1 O6 2.157(5) 2 ?
Zr2 Zr1 3.5004(9) 9_556 ?
Zr2 Zr2 3.5288(11) 10_556 ?
Zr2 Zr2 3.5289(11) 2 ?
Zr2 O1 2.146(8) . ?
Zr2 O3 2.208(8) . ?
Zr2 O6 2.137(5) 10_556 ?
Zr2 O6 2.120(4) . ?
Zr2 O6 2.137(5) 7 ?
Zr2 O6 2.120(4) 12_556 ?
Zr2 O4 2.229(4) . ?
Zr2 O4 2.229(4) 12_556 ?
O1 H1 0.8500 . ?
O2 C8 1.263(8) . ?
O3 H3 0.8499 . ?
C1 C2 1.539(9) . ?
C1 C5 1.389(9) . ?
C1 C13 1.378(8) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C4 C5 1.388(8) . ?
C4 C5 1.388(8) 5 ?
C4 C7 1.542(13) . ?
C5 C12 1.497(9) . ?
O6 Zr2 2.137(5) 2 ?
O6 H6 0.9800 . ?
C7 H7A 0.9501 . ?
C7 H7B 0.9624 . ?
C7 H7C 0.9599 . ?
C9 H9 0.9300 . ?
C9 C12 1.342(10) . ?
C9 C15 1.388(9) . ?
O4 C8 1.269(8) . ?
C12 C10 1.387(10) . ?
C13 C1 1.378(8) 5 ?
C13 C13 1.514(18) 4_565 ?
C15 H15 0.9300 . ?
C15 C11 1.376(9) . ?
C8 C11 1.477(9) . ?
C16 H16 0.9300 . ?
C16 C10 1.382(10) . ?
C16 C11 1.362(9) . ?
C10 H10 0.9300 . ?

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 60.537(16) 2 9_556 ?
Zr2 Zr1 Zr2 60.537(17) 10_556 9_556 ?
Zr2 Zr1 Zr2 90.93(3) . 9_556 ?
Zr2 Zr1 Zr2 60.538(17) . 2 ?
Zr2 Zr1 Zr2 90.93(3) 10_556 2 ?
Zr2 Zr1 Zr2 60.536(16) . 10_556 ?
O2 Zr1 Zr2 75.06(11) . . ?
O2 Zr1 Zr2 111.57(11) 7 9_556 ?
O2 Zr1 Zr2 165.96(12) 7 2 ?
O2 Zr1 Zr2 165.95(12) 4 . ?
O2 Zr1 Zr2 111.57(11) 4 2 ?
O2 Zr1 Zr2 111.57(11) 2 . ?
O2 Zr1 Zr2 75.05(11) 4 9_556 ?
O2 Zr1 Zr2 110.15(11) 7 . ?
O2 Zr1 Zr2 110.15(11) . 2 ?
O2 Zr1 Zr2 111.57(11) . 10_556 ?
O2 Zr1 Zr2 110.15(11) 2 9_556 ?
O2 Zr1 Zr2 110.15(11) 4 10_556 ?
O2 Zr1 Zr2 165.96(12) . 9_556 ?
O2 Zr1 Zr2 165.96(12) 2 10_556 ?
O2 Zr1 Zr2 75.05(11) 7 10_556 ?
O2 Zr1 Zr2 75.05(11) 2 2 ?
O2 Zr1 O2 75.06(10) 4 2 ?
O2 Zr1 O2 119.0(2) . 4 ?
O2 Zr1 O2 75.06(10) . 2 ?
O2 Zr1 O2 75.06(10) . 7 ?
O2 Zr1 O2 119.0(2) 2 7 ?
O2 Zr1 O2 75.06(10) 4 7 ?
O6 Zr1 Zr2 89.71(15) 2 . ?
O6 Zr1 Zr2 89.99(16) 2 10_556 ?
O6 Zr1 Zr2 35.21(13) 7 . ?
O6 Zr1 Zr2 89.98(16) 4 . ?
O6 Zr1 Zr2 89.70(15) 4 2 ?
O6 Zr1 Zr2 34.72(12) 7 10_556 ?
O6 Zr1 Zr2 34.72(12) 4 9_556 ?
O6 Zr1 Zr2 35.21(13) . 2 ?
O6 Zr1 Zr2 35.21(13) 4 10_556 ?
O6 Zr1 Zr2 89.98(16) . 9_556 ?
O6 Zr1 Zr2 34.72(12) . . ?
O6 Zr1 Zr2 89.70(15) 7 9_556 ?
O6 Zr1 Zr2 35.21(13) 2 9_556 ?
O6 Zr1 Zr2 89.99(16) 7 2 ?
O6 Zr1 Zr2 34.72(12) 2 2 ?
O6 Zr1 Zr2 89.70(15) . 10_556 ?
O6 Zr1 O2 141.15(17) . 7 ?
O6 Zr1 O2 143.45(16) . 4 ?
O6 Zr1 O2 143.44(16) 7 2 ?
O6 Zr1 O2 77.99(19) 7 7 ?
O6 Zr1 O2 79.43(18) 2 4 ?
O6 Zr1 O2 143.44(16) 2 7 ?
O6 Zr1 O2 141.15(17) 4 2 ?
O6 Zr1 O2 79.43(18) 4 7 ?
O6 Zr1 O2 141.15(16) 7 4 ?
O6 Zr1 O2 78.00(19) . . ?
O6 Zr1 O2 79.43(18) . 2 ?
O6 Zr1 O2 79.43(18) 7 . ?
O6 Zr1 O2 77.99(19) 2 2 ?
O6 Zr1 O2 141.15(17) 2 . ?
O6 Zr1 O2 143.44(16) 4 . ?
O6 Zr1 O2 77.99(19) 4 4 ?
O6 Zr1 O6 69.90(17) . 7 ?
O6 Zr1 O6 108.2(3) 7 2 ?
O6 Zr1 O6 108.2(3) . 4 ?
O6 Zr1 O6 69.91(17) 7 4 ?
O6 Zr1 O6 69.91(17) 2 4 ?
O6 Zr1 O6 69.90(17) . 2 ?
Zr1 Zr2 Zr1 89.07(3) 9_556 . ?
Zr1 Zr2 Zr2 59.732(8) . 10_556 ?
Zr1 Zr2 Zr2 59.731(8) . 2 ?
Zr1 Zr2 Zr2 59.731(8) 9_556 2 ?
Zr1 Zr2 Zr2 59.732(8) 9_556 10_556 ?
Zr2 Zr2 Zr2 90.0 10_556 2 ?
O1 Zr2 Zr1 117.97(13) . . ?
O1 Zr2 Zr1 117.97(13) . 9_556 ?
O1 Zr2 Zr2 86.1(2) . 10_556 ?
O1 Zr2 Zr2 176.1(2) . 2 ?
O1 Zr2 O3 98.4(3) . . ?
O1 Zr2 O4 73.59(16) . . ?
O1 Zr2 O4 73.59(16) . 12_556 ?
O3 Zr2 Zr1 117.58(14) . . ?
O3 Zr2 Zr1 117.58(14) . 9_556 ?
O3 Zr2 Zr2 175.5(2) . 10_556 ?
O3 Zr2 Zr2 85.5(2) . 2 ?
O3 Zr2 O4 72.77(16) . 12_556 ?
O3 Zr2 O4 72.77(16) . . ?
O6 Zr2 Zr1 35.59(14) 7 . ?
O6 Zr2 Zr1 35.42(14) 12_556 9_556 ?
O6 Zr2 Zr1 88.44(16) . 9_556 ?
O6 Zr2 Zr1 35.42(14) . . ?
O6 Zr2 Zr1 88.17(15) 7 9_556 ?
O6 Zr2 Zr1 88.18(15) 10_556 . ?
O6 Zr2 Zr1 35.59(14) 10_556 9_556 ?
O6 Zr2 Zr1 88.44(16) 12_556 . ?
O6 Zr2 Zr2 89.55(17) . 10_556 ?
O6 Zr2 Zr2 34.17(13) 12_556 2 ?
O6 Zr2 Zr2 89.55(17) 10_556 2 ?
O6 Zr2 Zr2 33.86(12) 7 10_556 ?
O6 Zr2 Zr2 89.55(17) 7 2 ?
O6 Zr2 Zr2 33.86(12) 10_556 10_556 ?
O6 Zr2 Zr2 34.17(13) . 2 ?
O6 Zr2 Zr2 89.55(17) 12_556 10_556 ?
O6 Zr2 O1 145.58(12) 12_556 . ?
O6 Zr2 O1 87.2(2) 7 . ?
O6 Zr2 O1 87.2(2) 10_556 . ?
O6 Zr2 O1 145.59(12) . . ?
O6 Zr2 O3 145.82(12) 7 . ?
O6 Zr2 O3 86.7(3) . . ?
O6 Zr2 O3 86.7(3) 12_556 . ?
O6 Zr2 O3 145.82(12) 10_556 . ?
O6 Zr2 O6 107.4(3) 12_556 7 ?
O6 Zr2 O6 71.0(3) . 7 ?
O6 Zr2 O6 71.0(3) 12_556 10_556 ?
O6 Zr2 O6 68.3(3) . 12_556 ?
O6 Zr2 O6 107.4(3) . 10_556 ?
O6 Zr2 O6 67.7(2) 7 10_556 ?
O6 Zr2 O4 139.31(18) 12_556 . ?
O6 Zr2 O4 75.6(2) 12_556 12_556 ?
O6 Zr2 O4 76.68(19) 10_556 12_556 ?
O6 Zr2 O4 140.22(18) 10_556 . ?
O6 Zr2 O4 76.68(19) 7 . ?
O6 Zr2 O4 139.31(18) . 12_556 ?
O6 Zr2 O4 75.6(2) . . ?
O6 Zr2 O4 140.22(18) 7 12_556 ?
O4 Zr2 Zr1 160.79(13) . 9_556 ?
O4 Zr2 Zr1 71.74(13) 12_556 9_556 ?
O4 Zr2 Zr1 71.74(13) . . ?
O4 Zr2 Zr1 160.79(13) 12_556 . ?
O4 Zr2 Zr2 107.74(14) 12_556 2 ?
O4 Zr2 Zr2 108.73(13) . 10_556 ?
O4 Zr2 Zr2 108.73(13) 12_556 10_556 ?
O4 Zr2 Zr2 107.74(14) . 2 ?
O4 Zr2 O4 127.4(3) . 12_556 ?
Zr2 O1 H1 109.3 . . ?
C8 O2 Zr1 132.7(4) . . ?
Zr2 O3 H3 109.3 . . ?
C5 C1 C2 120.7(6) . . ?
C13 C1 C2 119.4(7) . . ?
C13 C1 C5 119.8(6) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C5 C4 C5 119.4(9) 5 . ?
C5 C4 C7 120.3(5) 5 . ?
C5 C4 C7 120.3(5) . . ?
C1 C5 C12 119.4(6) . . ?
C4 C5 C1 120.2(6) . . ?
C4 C5 C12 120.4(7) . . ?
Zr1 O6 H6 108.6 . . ?
Zr2 O6 Zr1 109.2(2) 2 . ?
Zr2 O6 Zr1 109.9(2) . . ?
Zr2 O6 Zr2 112.0(2) . 2 ?
Zr2 O6 H6 108.6 . . ?
Zr2 O6 H6 108.6 2 . ?
C4 C7 H7A 109.2 . . ?
C4 C7 H7B 108.9 . . ?
C4 C7 H7C 109.0 . . ?
H7A C7 H7B 110.1 . . ?
H7A C7 H7C 110.3 . . ?
H7B C7 H7C 109.3 . . ?
C12 C9 H9 119.4 . . ?
C12 C9 C15 121.3(7) . . ?
C15 C9 H9 119.4 . . ?
C8 O4 Zr2 135.6(5) . . ?
C9 C12 C5 123.5(7) . . ?
C9 C12 C10 117.7(7) . . ?
C10 C12 C5 118.8(7) . . ?
C1 C13 C1 120.4(9) . 5 ?
C1 C13 C13 119.8(4) . 4_565 ?
C1 C13 C13 119.8(4) 5 4_565 ?
C9 C15 H15 119.2 . . ?
C11 C15 C9 121.7(7) . . ?
C11 C15 H15 119.2 . . ?
O2 C8 O4 124.2(6) . . ?
O2 C8 C11 117.6(6) . . ?
O4 C8 C11 118.0(7) . . ?
C10 C16 H16 119.2 . . ?
C11 C16 H16 119.2 . . ?
C11 C16 C10 121.5(7) . . ?
C12 C10 H10 119.5 . . ?
C16 C10 C12 120.9(7) . . ?
C16 C10 H10 119.5 . . ?
C15 C11 C8 121.3(7) . . ?
C16 C11 C15 116.9(6) . . ?
C16 C11 C8 121.7(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zr1 O2 C8 O4 9.9(11) . . . . ?
Zr1 O2 C8 C11 -174.9(4) . . . . ?
Zr2 O4 C8 O2 -10.8(12) . . . . ?
Zr2 O4 C8 C11 174.0(5) . . . . ?
O2 C8 C11 C15 10.1(11) . . . . ?
O2 C8 C11 C16 -174.6(7) . . . . ?
C1 C5 C12 C9 99.6(9) . . . . ?
C1 C5 C12 C10 -78.4(10) . . . . ?
C2 C1 C5 C4 175.8(6) . . . . ?
C2 C1 C5 C12 -2.1(10) . . . . ?
C2 C1 C13 C1 -177.5(7) . . . 5 ?
C2 C1 C13 C13 2.5(7) . . . 4_565 ?
C4 C5 C12 C9 -78.4(10) . . . . ?
C4 C5 C12 C10 103.6(8) . . . . ?
C5 C1 C13 C1 1.7(5) . . . 5 ?
C5 C1 C13 C13 -178.3(5) . . . 4_565 ?
C5 C4 C5 C1 1.7(5) 5 . . . ?
C5 C4 C5 C12 179.6(8) 5 . . . ?
C5 C12 C10 C16 175.6(8) . . . . ?
C7 C4 C5 C1 -178.3(5) . . . . ?
C7 C4 C5 C12 -0.4(8) . . . . ?
C9 C12 C10 C16 -2.6(13) . . . . ?
C9 C15 C11 C8 173.3(8) . . . . ?
C9 C15 C11 C16 -2.2(13) . . . . ?
O4 C8 C11 C15 -174.4(7) . . . . ?
O4 C8 C11 C16 0.9(11) . . . . ?
C12 C9 C15 C11 2.0(14) . . . . ?
C13 C1 C5 C4 -3.4(9) . . . . ?
C13 C1 C5 C12 178.7(6) . . . . ?
C15 C9 C12 C5 -177.6(8) . . . . ?
C15 C9 C12 C10 0.4(13) . . . . ?
C10 C16 C11 C15 0.0(13) . . . . ?
C10 C16 C11 C8 -175.4(8) . . . . ?
C11 C16 C10 C12 2.4(15) . . . . ?

_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 -0.012 -0.002 -0.004 8546 1085 ' '

_platon_squeeze_void_probe_radius 1.20
_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 2.849
_oxdiff_exptl_absorpt_empirical_full_min 0.215
