# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_xz156
_database_code_depnum_ccdc_archive 'CCDC 1971894'
loop_
_audit_author_name
_audit_author_address
'Xuan Zhang'
;Northwestern University
United States of America
;
_audit_update_record             
;
2019-12-13 deposited with the CCDC.	2020-02-21 downloaded from the CCDC.
;
_audit_creation_date             2019-12-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.17(C264 H132 O97.8 U1.61 Zr18)'
_chemical_formula_sum            'C44 H22 O16.30 U0.27 Zr3'
_chemical_formula_weight         1148.95
_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'
U U -4.3638 13.4090 '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      hexagonal
_space_group_IT_number           191
_space_group_name_H-M_alt        'P 6/m m m'
_space_group_name_Hall           '-P 6 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z'
'y, -x+y, z'
'x-y, x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-y, -x, -z'
'-x+y, y, -z'
'x, x-y, -z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z'
'-y, x-y, -z'
'-x+y, -x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'y, x, z'
'x-y, -y, z'
'-x, -x+y, z'

_cell_length_a                   39.5261(3)
_cell_length_b                   39.5261(3)
_cell_length_c                   16.52780(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     22362.1(4)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    49065
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      67.9070
_cell_measurement_theta_min      2.2270
_shelx_estimated_absorpt_T_max   0.948
_shelx_estimated_absorpt_T_min   0.739
_exptl_absorpt_coefficient_mu    2.680
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74579
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.25a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    0.512
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3367
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0616
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            98944
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.137
_diffrn_reflns_theta_min         2.236
_diffrn_ambient_temperature      200(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    184.92 304.92   0.50   50.00    --  -97.00-149.49 -10.01  240
  2  ω    199.52 321.52   0.50   50.00    --  -98.00-174.45 159.96  244
  3  φ     16.90 270.90   0.50   10.00  71.60  56.00-144.49    --   508
  4  ω    180.95 283.95   0.50   50.00    -- -100.00-114.50  45.00  206
  5  φ   -334.48   9.02   0.50    5.00  10.35   8.00  30.50    --   687
  6  ω     69.02 127.52   0.50   10.00    --   42.00 130.49 -45.00  117
  7  φ   -105.96   9.04   0.50   49.98-124.30-100.00 -44.49    --   230
  8  ω    -34.48  65.52   0.50    5.00    --  -20.00  70.50 -25.00  200
  9  ω    -11.09  38.41   0.50   10.00    --   36.00 -29.49   9.99   99
;
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX2 microsource'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0155150000
_diffrn_orient_matrix_UB_12      0.0237017000
_diffrn_orient_matrix_UB_13      -0.0446647000
_diffrn_orient_matrix_UB_21      0.0031717000
_diffrn_orient_matrix_UB_22      -0.0173860000
_diffrn_orient_matrix_UB_23      -0.0811642000
_diffrn_orient_matrix_UB_31      -0.0421237000
_diffrn_orient_matrix_UB_32      -0.0340812000
_diffrn_orient_matrix_UB_33      0.0103480000
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6350
_reflns_number_total             7483
_reflns_odcompleteness_completeness 98.53
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.02
_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 1.171.40.25a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.25a (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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.141
_refine_diff_density_min         -0.769
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         7483
_refine_ls_number_restraints     232
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0542
_refine_ls_restrained_S_all      1.101
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1445P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1863
_refine_ls_wR_factor_ref         0.1916
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 U1-O7
 2.67 with sigma of 0.02
 Zr2-O4
 2.247 with sigma of 0.02
 Zr1-O4
 2.3 with sigma of 0.02
 Zr1-O3A
 2.3 with sigma of 0.02
 Zr2-O3A
 2.23 with sigma of 0.02
 U2-O3A
 2.83 with sigma of 0.02
 U4-O4
 2.7 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O8) = Uanis(O7)
Uanis(O4) = Uanis(O4A)
Uanis(O3) = Uanis(O3A)
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(O3A)=0.5*(1-FVAR(2))
 Sof(O3)=0.5*FVAR(2)
 Sof(O4)=0.5*(1-FVAR(3))
 Sof(O4A)=0.5*FVAR(3)
 Fixed Sof: U1(0.025) U3(0.02) O8(0.05) U2(0.007) O7(0.025) U4(0.015)
6.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C3(H3), C9(H9), C4(H4), C6(H6), C12(H12)
;
_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 0.53583(2) 0.46417(2) 0.5000 0.02835(16) Uani 1 4 d DS TU P . .
Zr2 Zr 0.54477(2) 0.54477(2) 0.39296(2) 0.03318(16) Uani 1 2 d DS TU P . .
O1 O 0.58624(6) 0.48117(7) 0.58111(12) 0.0432(5) Uani 1 1 d . U . . .
O3 O 0.5530(3) 0.5222(3) 0.5000 0.0300(12) Uani 0.479(9) 2 d S TU P A 1
O2 O 0.59252(7) 0.53332(8) 0.64942(15) 0.0580(7) Uani 1 1 d . U . . .
O6 O 0.54223(11) 0.54223(11) 0.2616(2) 0.0645(11) Uani 1 2 d S TU P A .
O4A O 0.51567(10) 0.48433(10) 0.4063(5) 0.0332(12) Uani 0.537(9) 2 d S TU P A 1
O5 O 0.59932(10) 0.59932(10) 0.4014(3) 0.0730(12) Uani 1 2 d S TU P A .
C1 C 0.60150(10) 0.50732(10) 0.6343(2) 0.0463(8) Uani 1 1 d . U . . .
C2 C 0.63345(10) 0.50800(12) 0.6845(2) 0.0554(9) Uani 1 1 d . U . . .
C5 C 0.69086(12) 0.50635(16) 0.7798(2) 0.0744(13) Uani 1 1 d . U . . .
C7 C 0.65273(12) 0.53596(14) 0.7408(2) 0.0728(12) Uani 1 1 d . U . . .
H7 H 0.6465 0.5561 0.7478 0.087 Uiso 1 1 calc R . . . .
C8 C 0.72216(12) 0.50590(17) 0.8288(2) 0.0813(15) Uani 1 1 d . U . . .
C10 C 0.72163(12) 0.50577(18) 0.9132(2) 0.0827(16) Uani 1 1 d . U . . .
C3 C 0.64323(13) 0.47898(15) 0.6742(3) 0.0761(13) Uani 1 1 d . U . . .
H3 H 0.6301 0.4594 0.6342 0.091 Uiso 1 1 calc R . . . .
C9 C 0.75288(11) 0.5058(2) 0.7886(3) 0.084(2) Uani 1 2 d S TU P . .
H9 H 0.7528 0.5056 0.7311 0.101 Uiso 1 2 calc RS T P . .
C4 C 0.67151(14) 0.47841(16) 0.7210(3) 0.0831(14) Uani 1 1 d . U . . .
H4 H 0.6779 0.4585 0.7128 0.100 Uiso 1 1 calc R . . . .
C6 C 0.68141(13) 0.53574(16) 0.7883(3) 0.0857(15) Uani 1 1 d . U . . .
H6 H 0.6948 0.5558 0.8272 0.103 Uiso 1 1 calc R . . . .
C12 C 0.69011(13) 0.50423(19) 0.9595(2) 0.114(2) Uani 1 1 d . U . . .
H12 H 0.6686 0.5032 0.9317 0.137 Uiso 1 1 calc R . . . .
C11 C 0.75289(12) 0.5058(2) 0.9568(3) 0.083(2) Uani 1 2 d S TU P . .
U1 U 0.6199(2) 0.65166(16) 0.5000 0.117(2) Uani 0.05 2 d DS TU P A 1
U3 U 0.48492(15) 0.51508(15) 0.1716(5) 0.133(3) Uani 0.04 2 d S TU P A 1
O8 O 0.5629(10) 0.5629(10) 0.1383(18) 0.062(7) Uani 0.1 2 d S TU P . .
U2 U 0.6531(4) 0.5757(6) 0.5000 0.105(7) Uani 0.014 2 d DS TU P A 2
O3A O 0.5705(2) 0.5316(2) 0.5000 0.0300(12) Uani 0.521(9) 2 d DS TU P A 2
O4 O 0.51984(12) 0.48016(12) 0.3743(5) 0.0332(12) Uani 0.463(9) 2 d DS TU P A 2
O7 O 0.648(2) 0.655(3) 0.350(2) 0.062(7) Uani 0.025 1 d D U . . .
U4 U 0.54094(19) 0.45906(19) 0.2275(8) 0.122(4) Uani 0.03 2 d DS TU P A 2


_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 2.2089(19) 10_666 ?
Zr1 O1 2.2089(19) 19_665 ?
Zr1 O1 2.2089(19) 16_556 ?
Zr1 O1 2.2088(19) . ?
Zr1 O3 2.041(9) 19_665 ?
Zr1 O3 2.041(9) . ?
Zr1 O4A 2.074(7) . ?
Zr1 O4A 2.074(7) 16_556 ?
Zr1 O3A 2.308(7) 19_665 ?
Zr1 O3A 2.308(7) . ?
Zr1 O4 2.348(8) . ?
Zr1 O4 2.348(8) 16_556 ?
Zr2 O3 2.079(4) . ?
Zr2 O3 2.079(4) 7_556 ?
Zr2 O2 2.261(2) 7_556 ?
Zr2 O2 2.261(2) 16_556 ?
Zr2 O6 2.173(4) . ?
Zr2 O4A 2.081(4) 4_665 ?
Zr2 O4A 2.081(4) . ?
Zr2 O5 2.160(4) . ?
Zr2 O3A 2.229(5) . ?
Zr2 O3A 2.229(5) 7_556 ?
Zr2 O4 2.252(5) . ?
Zr2 O4 2.252(5) 4_665 ?
O1 C1 1.258(4) . ?
O3 Zr2 2.079(4) 16_556 ?
O2 Zr2 2.261(2) 16_556 ?
O2 C1 1.269(4) . ?
O6 U3 2.463(7) 4_665 ?
O6 U3 2.463(7) . ?
O4A Zr2 2.081(4) 4_665 ?
O5 U1 2.433(6) 7_556 ?
O5 U1 2.433(6) . ?
C1 C2 1.500(4) . ?
C2 C7 1.351(5) . ?
C2 C3 1.392(5) . ?
C5 C8 1.486(5) . ?
C5 C4 1.380(6) . ?
C5 C6 1.394(6) . ?
C7 C6 1.383(5) . ?
C8 C10 1.395(5) . ?
C8 C9 1.387(4) . ?
C10 C12 1.437(5) . ?
C10 C11 1.430(4) . ?
C3 C4 1.369(5) . ?
C9 C8 1.387(4) 20_655 ?
C12 C12 1.337(8) 16_557 ?
C11 C10 1.430(4) 20_655 ?
C11 C11 1.428(10) 16_557 ?
U1 O5 2.433(6) 16_556 ?
U1 U1 2.178(15) 7_556 ?
U1 O7 2.88(7) 7_556 ?
U1 O7 2.88(7) 22 ?
U1 O7 2.69(2) . ?
U1 O7 2.69(2) 16_556 ?
U3 O6 2.463(7) 4_665 ?
U3 U3 2.07(2) 4_665 ?
U3 O8 2.75(4) 4_665 ?
U3 O8 2.75(4) . ?
O8 U3 2.75(4) 4_665 ?
U2 O3A 2.828(14) . ?
O3A Zr2 2.229(5) 16_556 ?
O4 Zr2 2.252(5) 4_665 ?
O4 U4 2.824(13) . ?
O7 U1 2.88(7) 7_556 ?
O7 O7 0.47(19) 22 ?

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 117.66(11) . 10_666 ?
O1 Zr1 O1 74.73(11) 10_666 19_665 ?
O1 Zr1 O1 74.19(12) . 19_665 ?
O1 Zr1 O1 74.19(12) 10_666 16_556 ?
O1 Zr1 O1 74.73(11) . 16_556 ?
O1 Zr1 O1 117.66(11) 19_665 16_556 ?
O1 Zr1 O3A 73.98(16) . . ?
O1 Zr1 O3A 73.98(16) 16_556 . ?
O1 Zr1 O3A 141.13(8) 19_665 . ?
O1 Zr1 O3A 73.98(16) 10_666 19_665 ?
O1 Zr1 O3A 141.13(8) 10_666 . ?
O1 Zr1 O3A 141.13(7) . 19_665 ?
O1 Zr1 O3A 141.13(7) 16_556 19_665 ?
O1 Zr1 O3A 73.98(16) 19_665 19_665 ?
O1 Zr1 O4 72.81(17) 10_666 . ?
O1 Zr1 O4 72.81(17) . 16_556 ?
O1 Zr1 O4 141.10(8) 10_666 16_556 ?
O1 Zr1 O4 72.81(17) 16_556 . ?
O1 Zr1 O4 141.10(8) . . ?
O1 Zr1 O4 141.09(8) 16_556 16_556 ?
O1 Zr1 O4 141.09(8) 19_665 . ?
O1 Zr1 O4 72.81(17) 19_665 16_556 ?
O3 Zr1 O1 85.2(2) 19_665 10_666 ?
O3 Zr1 O1 142.56(6) . 10_666 ?
O3 Zr1 O1 142.56(6) 19_665 16_556 ?
O3 Zr1 O1 85.2(2) . . ?
O3 Zr1 O1 142.55(6) 19_665 . ?
O3 Zr1 O1 142.56(6) . 19_665 ?
O3 Zr1 O1 85.2(2) . 16_556 ?
O3 Zr1 O1 85.2(2) 19_665 19_665 ?
O3 Zr1 O3 93.4(5) 19_665 . ?
O3 Zr1 O4A 62.85(19) . . ?
O3 Zr1 O4A 62.85(19) 19_665 16_556 ?
O3 Zr1 O4A 62.85(19) 19_665 . ?
O3 Zr1 O4A 62.85(19) . 16_556 ?
O4A Zr1 O1 83.77(18) 16_556 . ?
O4A Zr1 O1 83.77(18) . 16_556 ?
O4A Zr1 O1 83.77(18) . 10_666 ?
O4A Zr1 O1 142.88(6) 16_556 10_666 ?
O4A Zr1 O1 83.77(18) 16_556 19_665 ?
O4A Zr1 O1 142.88(6) . 19_665 ?
O4A Zr1 O1 142.89(6) . . ?
O4A Zr1 O1 142.88(6) 16_556 16_556 ?
O4A Zr1 O4A 96.6(4) 16_556 . ?
O3A Zr1 O3A 121.9(4) . 19_665 ?
O3A Zr1 O4 76.92(12) . . ?
O3A Zr1 O4 76.92(12) . 16_556 ?
O3A Zr1 O4 76.92(12) 19_665 . ?
O3A Zr1 O4 76.92(12) 19_665 16_556 ?
O4 Zr1 O4 124.4(4) . 16_556 ?
O3 Zr2 O3 60.9(4) . 7_556 ?
O3 Zr2 O2 81.5(2) 7_556 7_556 ?
O3 Zr2 O2 139.6(2) 7_556 16_556 ?
O3 Zr2 O2 81.5(2) . 16_556 ?
O3 Zr2 O2 139.6(2) . 7_556 ?
O3 Zr2 O6 147.55(19) . . ?
O3 Zr2 O6 147.54(19) 7_556 . ?
O3 Zr2 O4A 93.1(3) 7_556 . ?
O3 Zr2 O4A 62.1(3) 7_556 4_665 ?
O3 Zr2 O4A 62.1(3) . . ?
O3 Zr2 O4A 93.1(3) . 4_665 ?
O3 Zr2 O5 94.7(3) . . ?
O3 Zr2 O5 94.7(3) 7_556 . ?
O2 Zr2 O2 127.36(12) 16_556 7_556 ?
O6 Zr2 O2 72.85(8) . 16_556 ?
O6 Zr2 O2 72.85(8) . 7_556 ?
O6 Zr2 O3A 142.94(15) . 7_556 ?
O6 Zr2 O3A 142.94(15) . . ?
O6 Zr2 O4 80.0(2) . 4_665 ?
O6 Zr2 O4 80.0(2) . . ?
O4A Zr2 O2 80.83(19) 4_665 7_556 ?
O4A Zr2 O2 139.87(17) 4_665 16_556 ?
O4A Zr2 O2 139.87(17) . 7_556 ?
O4A Zr2 O2 80.8(2) . 16_556 ?
O4A Zr2 O6 93.8(2) . . ?
O4A Zr2 O6 93.8(2) 4_665 . ?
O4A Zr2 O4A 62.1(3) . 4_665 ?
O4A Zr2 O5 147.33(16) . . ?
O4A Zr2 O5 147.32(16) 4_665 . ?
O5 Zr2 O2 72.74(8) . 16_556 ?
O5 Zr2 O2 72.74(8) . 7_556 ?
O5 Zr2 O6 96.33(17) . . ?
O5 Zr2 O3A 80.7(2) . . ?
O5 Zr2 O3A 80.7(2) . 7_556 ?
O5 Zr2 O4 142.46(17) . . ?
O5 Zr2 O4 142.46(16) . 4_665 ?
O3A Zr2 O2 138.30(18) 7_556 16_556 ?
O3A Zr2 O2 71.01(17) 7_556 7_556 ?
O3A Zr2 O2 138.30(18) . 7_556 ?
O3A Zr2 O2 71.01(17) . 16_556 ?
O3A Zr2 O3A 73.5(3) . 7_556 ?
O3A Zr2 O4 80.5(3) . . ?
O3A Zr2 O4 123.8(3) 7_556 . ?
O3A Zr2 O4 123.8(3) . 4_665 ?
O3A Zr2 O4 80.5(3) 7_556 4_665 ?
O4 Zr2 O2 138.38(19) . 7_556 ?
O4 Zr2 O2 70.50(18) . 16_556 ?
O4 Zr2 O2 70.50(18) 4_665 7_556 ?
O4 Zr2 O2 138.38(19) 4_665 16_556 ?
O4 Zr2 O4 74.2(3) . 4_665 ?
C1 O1 Zr1 131.56(18) . . ?
Zr1 O3 Zr2 116.6(3) . . ?
Zr1 O3 Zr2 116.6(3) . 16_556 ?
Zr2 O3 Zr2 116.7(4) . 16_556 ?
C1 O2 Zr2 134.5(2) . 16_556 ?
Zr2 O6 U3 129.4(2) . . ?
Zr2 O6 U3 129.4(2) . 4_665 ?
U3 O6 U3 49.6(5) . 4_665 ?
Zr1 O4A Zr2 115.0(2) . . ?
Zr1 O4A Zr2 115.0(2) . 4_665 ?
Zr2 O4A Zr2 116.5(3) 4_665 . ?
Zr2 O5 U1 129.3(2) . . ?
Zr2 O5 U1 129.3(2) . 7_556 ?
U1 O5 U1 53.2(4) 7_556 . ?
O1 C1 O2 126.1(3) . . ?
O1 C1 C2 117.0(3) . . ?
O2 C1 C2 116.8(3) . . ?
C7 C2 C1 121.4(3) . . ?
C7 C2 C3 118.9(3) . . ?
C3 C2 C1 119.7(3) . . ?
C4 C5 C8 120.4(4) . . ?
C4 C5 C6 117.8(3) . . ?
C6 C5 C8 121.8(4) . . ?
C2 C7 C6 121.0(4) . . ?
C10 C8 C5 122.3(3) . . ?
C9 C8 C5 118.3(3) . . ?
C9 C8 C10 119.4(3) . . ?
C8 C10 C12 122.9(3) . . ?
C8 C10 C11 119.5(3) . . ?
C11 C10 C12 117.5(4) . . ?
C4 C3 C2 120.7(4) . . ?
C8 C9 C8 122.7(5) 20_655 . ?
C3 C4 C5 121.0(4) . . ?
C7 C6 C5 120.7(4) . . ?
C12 C12 C10 122.2(2) 16_557 . ?
C10 C11 C10 119.5(5) . 20_655 ?
C11 C11 C10 120.2(2) 16_557 20_655 ?
C11 C11 C10 120.2(2) 16_557 . ?
O5 U1 O5 84.2(2) . 16_556 ?
O5 U1 O7 128(2) . 16_556 ?
O5 U1 O7 120.0(16) . 7_556 ?
O5 U1 O7 49.3(17) 16_556 7_556 ?
O5 U1 O7 51.8(19) . . ?
O5 U1 O7 120.0(16) 16_556 22 ?
O5 U1 O7 128(2) 16_556 . ?
O5 U1 O7 51.8(19) 16_556 16_556 ?
O5 U1 O7 49.3(17) . 22 ?
U1 U1 O5 63.41(19) 7_556 . ?
U1 U1 O5 63.41(19) 7_556 16_556 ?
U1 U1 O7 62.6(15) 7_556 22 ?
U1 U1 O7 72(2) 7_556 16_556 ?
U1 U1 O7 62.6(15) 7_556 7_556 ?
U1 U1 O7 72(2) 7_556 . ?
O7 U1 O7 119(3) 7_556 22 ?
O7 U1 O7 126(2) 16_556 22 ?
O7 U1 O7 9(4) 16_556 7_556 ?
O7 U1 O7 134(4) . 16_556 ?
O7 U1 O7 126(2) . 7_556 ?
O7 U1 O7 9(4) . 22 ?
O6 U3 O6 85.3(3) 4_665 . ?
O6 U3 O8 49.5(6) 4_665 4_665 ?
O6 U3 O8 125.2(5) . 4_665 ?
O6 U3 O8 125.2(5) 4_665 . ?
O6 U3 O8 49.5(6) . . ?
U3 U3 O6 65.2(2) 4_665 . ?
U3 U3 O6 65.2(2) 4_665 4_665 ?
U3 U3 O8 67.9(4) 4_665 . ?
U3 U3 O8 67.9(4) 4_665 4_665 ?
O8 U3 O8 129.6(11) . 4_665 ?
U3 O8 U3 44.1(8) . 4_665 ?
Zr1 O3A U2 123.3(5) . . ?
Zr2 O3A Zr1 101.1(2) 16_556 . ?
Zr2 O3A Zr1 101.1(2) . . ?
Zr2 O3A Zr2 105.1(3) . 16_556 ?
Zr2 O3A U2 112.1(3) . . ?
Zr2 O3A U2 112.1(3) 16_556 . ?
Zr1 O4 U4 121.4(5) . . ?
Zr2 O4 Zr1 99.2(2) . . ?
Zr2 O4 Zr1 99.2(2) 4_665 . ?
Zr2 O4 Zr2 103.6(3) . 4_665 ?
Zr2 O4 U4 115.2(3) 4_665 . ?
Zr2 O4 U4 115.2(3) . . ?
U1 O7 U1 45.9(8) . 7_556 ?
O7 O7 U1 109(2) 22 . ?
O7 O7 U1 62.6(15) 22 7_556 ?

_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 -0.457 -0.777 -0.636 16418.1 1563.3 ?


_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.597
_oxdiff_exptl_absorpt_empirical_full_min 0.537
