# Electronic Supplementary Material (ESI) for ChemComm.
# 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_UPC-48
_database_code_depnum_ccdc_archive 'CCDC 1976093'
loop_
_audit_author_name
_audit_author_address
'xiurong zhang'
;China University of Petroleum (East China)
China
;
_audit_update_record             
;
2020-07-19 deposited with the CCDC.	2020-07-22 downloaded from the CCDC.
;
_audit_creation_date             2020-07-16
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H40 N2 O16 Zr3'
_chemical_formula_sum            'C42 H40 N2 O16 Zr3'
_chemical_formula_weight         1102.42
_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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      orthorhombic
_space_group_IT_number           69
_space_group_name_H-M_alt        'F m m m'
_space_group_name_Hall           '-F 2 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x, -y, -z'
'-x, y, -z'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x, -y+1/2, -z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+1/2, -y, -z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, y, -z'
'-x, y, z'
'x, -y, z'
'-x, -y+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'-x, y+1/2, z+1/2'
'x, -y+1/2, z+1/2'
'-x+1/2, -y, -z+1/2'
'x+1/2, y, -z+1/2'
'-x+1/2, y, z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'-x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z'

_cell_length_a                   20.717(2)
_cell_length_b                   31.9589(11)
_cell_length_c                   34.5056(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     22845(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2058
_cell_measurement_temperature    150.04(10)
_cell_measurement_theta_max      65.1710
_cell_measurement_theta_min      4.2700
_shelx_estimated_absorpt_T_max   0.792
_shelx_estimated_absorpt_T_min   0.640
_exptl_absorpt_coefficient_mu    2.448
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72319
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
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    0.641
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4432
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0776
_diffrn_reflns_av_unetI/netI     0.1070
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            12770
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.808
_diffrn_reflns_theta_min         4.841
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.04(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0450
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -10.00  17.00   1.00   30.06    --    0.00  57.00  30.00   27
  2  ω     23.00  59.00   1.00   30.06    --    0.00  57.00  30.00   36
  3  ω    -16.00  11.00   1.00   30.06    --    0.00 -84.00-173.00   27
  4  ω     12.00 128.00   1.00   30.24    --   53.63  19.00 150.00  116
  5  ω     44.00 110.00   1.00   30.24    --   53.63-125.00-150.00   66
  6  ω    115.00 145.00   1.00   20.24    --  107.26 111.00  90.00   30
  7  ω     59.00 115.00   1.00   20.24    --  107.26 -91.00  60.00   56
  8  ω     45.00 130.00   1.00   20.24    --  107.26 -63.00 -60.00   85
  9  ω     46.00 126.00   1.00   20.24    --  107.26 -63.00-180.00   80
 10  ω     69.00 111.00   1.00   20.24    --  107.26-111.00  30.00   42
;
_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      -0.0389700000
_diffrn_orient_matrix_UB_12      0.0373933000
_diffrn_orient_matrix_UB_13      0.0157423000
_diffrn_orient_matrix_UB_21      -0.0188020000
_diffrn_orient_matrix_UB_22      -0.0258646000
_diffrn_orient_matrix_UB_23      0.0359474000
_diffrn_orient_matrix_UB_31      0.0604004000
_diffrn_orient_matrix_UB_32      0.0160306000
_diffrn_orient_matrix_UB_33      0.0213528000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2734
_reflns_number_total             5641
_reflns_odcompleteness_completeness 99.47
_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 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.562
_refine_diff_density_min         -0.814
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.911
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     162
_refine_ls_number_reflns         5641
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1198
_refine_ls_R_factor_gt           0.0671
_refine_ls_restrained_S_all      0.911
_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)+(0.0896P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1597
_refine_ls_wR_factor_ref         0.1918
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Others
 Fixed Sof: H6A(0.5) H6B(0.5) H1A(0.5) H1B(0.5) H5A(0.5) H5B(0.5) H10(0.5)
 C12(0.5) H12A(0.5) H12B(0.5) H12C(0.5)
3.a Riding coordinates:
 O1(H1), O2(H2)
3.b Rotating group:
 O6(H6A,H6B), N1(H1A,H1B), O5(H5A,H5B)
3.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C3(H3), C4(H4), C7(H7), C6(H6)
3.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.500000 0.000000 0.07080(2) 0.0761(4) Uani 1 4 d S T P . .
Zr2 Zr 0.41448(4) 0.05536(2) 0.000000 0.0807(3) Uani 1 2 d S T P . .
O1 O 0.4143(3) 0.000000 0.03488(16) 0.117(2) Uani 1 2 d S T P . .
H1 H 0.380240 0.000000 0.048582 0.175 Uiso 1 2 d R U P . .
O2 O 0.500000 0.0528(2) 0.03364(15) 0.110(2) Uani 1 2 d S T P . .
H2 H 0.500000 0.074830 0.047476 0.165 Uiso 1 2 d R U P . .
O3 O 0.4358(2) 0.04173(12) 0.10405(9) 0.0863(12) Uani 1 1 d . . . . .
O6 O 0.4235(4) 0.12381(16) 0.000000 0.114(2) Uani 1 2 d S T P . .
H6A H 0.460426 0.131248 -0.010043 0.171 Uiso 0.5 1 d R U P . .
H6B H 0.425682 0.133628 0.023650 0.171 Uiso 0.5 1 d R U P . .
O4 O 0.3809(2) 0.07899(12) 0.05858(10) 0.1016(14) Uani 1 1 d . . . . .
N1 N 0.250000 0.0951(2) 0.250000 0.143(4) Uani 1 2 d S T P . .
H1A H 0.219949 0.084630 0.265492 0.172 Uiso 0.5 1 d R U P . .
H1B H 0.242667 0.084630 0.226628 0.172 Uiso 0.5 1 d R U P . .
C11 C 0.250000 0.2264(2) 0.250000 0.075(2) Uani 1 2 d S T P B .
C2 C 0.3688(4) 0.09405(17) 0.12562(14) 0.094(2) Uani 1 1 d . . . . .
C8 C 0.2790(3) 0.16153(17) 0.21930(14) 0.093(2) Uani 1 1 d . . . . .
O5 O 0.3102(4) 0.05166(18) 0.000000 0.122(2) Uani 1 2 d S T P . .
H5A H 0.297721 0.027649 0.009110 0.183 Uiso 0.5 1 d R U P . .
H5B H 0.295301 0.051608 -0.023560 0.183 Uiso 0.5 1 d R U P . .
C5 C 0.3103(4) 0.13762(17) 0.18684(14) 0.0869(19) Uani 1 1 d . . . . .
C10 C 0.2798(3) 0.20431(16) 0.22000(14) 0.0863(19) Uani 1 1 d . . . . .
H10 H 0.300379 0.218895 0.200229 0.104 Uiso 0.5 1 calc R U P A 2
C9 C 0.250000 0.1389(2) 0.250000 0.098(3) Uani 1 2 d S T P . .
C3 C 0.3908(4) 0.0900(2) 0.16228(15) 0.110(2) Uani 1 1 d . . . . .
H3 H 0.424678 0.071808 0.167646 0.132 Uiso 1 1 calc R U . . .
C4 C 0.3622(4) 0.1133(2) 0.19237(15) 0.109(2) Uani 1 1 d . . . . .
H4 H 0.380046 0.111726 0.217062 0.131 Uiso 1 1 calc R U . . .
C7 C 0.3160(4) 0.1198(2) 0.11909(15) 0.116(3) Uani 1 1 d . . . . .
H7 H 0.298812 0.121921 0.094267 0.139 Uiso 1 1 calc R U . . .
C6 C 0.2882(4) 0.1426(2) 0.14966(16) 0.112(2) Uani 1 1 d . . . . .
H6 H 0.254644 0.161167 0.144636 0.134 Uiso 1 1 calc R U . . .
C1 C 0.3982(3) 0.0688(2) 0.09404(15) 0.089(2) Uani 1 1 d . . . . .
C12 C 0.3216(8) 0.2270(4) 0.1868(3) 0.129(6) Uani 0.5 1 d . . P B 1
H12A H 0.299584 0.224584 0.162390 0.193 Uiso 0.5 1 calc R U P B 1
H12B H 0.363152 0.213855 0.184947 0.193 Uiso 0.5 1 calc R U P B 1
H12C H 0.326935 0.255998 0.193178 0.193 Uiso 0.5 1 calc R U P B 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 Zr2 3.4983(8) 3 ?
Zr1 Zr2 3.4983(8) . ?
Zr1 Zr2 3.4983(8) 17_655 ?
Zr1 Zr2 3.4983(8) 19_655 ?
Zr1 O1 2.165(6) . ?
Zr1 O1 2.165(6) 2_655 ?
Zr1 O2 2.121(6) 2_655 ?
Zr1 O2 2.121(6) . ?
Zr1 O3 2.205(4) . ?
Zr1 O3 2.205(4) 2_655 ?
Zr1 O3 2.205(4) 20 ?
Zr1 O3 2.205(4) 19_655 ?
Zr2 Zr2 3.5386(13) 3 ?
Zr2 Zr2 3.5433(18) 19_655 ?
Zr2 O1 2.140(3) . ?
Zr2 O1 2.140(3) 18 ?
Zr2 O2 2.120(3) . ?
Zr2 O2 2.119(3) 18 ?
Zr2 O6 2.195(5) . ?
Zr2 O4 2.267(4) 18 ?
Zr2 O4 2.267(4) . ?
Zr2 O5 2.163(7) . ?
O1 H1 0.8498 . ?
O2 H2 0.8497 . ?
O3 C1 1.215(7) . ?
O6 H6A 0.8736 . ?
O6 H6A 0.87(7) 18 ?
O6 H6B 0.876(4) 18 ?
O6 H6B 0.8755 . ?
O4 C1 1.316(6) . ?
N1 H1A 0.8857 12 ?
N1 H1A 0.8857 . ?
N1 H1B 0.8857 12 ?
N1 H1B 0.8858 . ?
N1 C9 1.401(9) . ?
C11 C11 1.508(13) 14 ?
C11 C10 1.397(6) 12 ?
C11 C10 1.397(6) . ?
C2 C3 1.350(7) . ?
C2 C7 1.387(8) . ?
C2 C1 1.486(8) . ?
C8 C5 1.502(7) . ?
C8 C10 1.368(7) . ?
C8 C9 1.417(6) . ?
O5 H5A 0.87(6) 18 ?
O5 H5A 0.8687 . ?
O5 H5B 0.8697 . ?
O5 H5B 0.870(3) 18 ?
C5 C4 1.341(8) . ?
C5 C6 1.371(8) . ?
C10 H10 0.9300 . ?
C10 C12 1.609(12) . ?
C3 H3 0.9300 . ?
C3 C4 1.408(8) . ?
C4 H4 0.9300 . ?
C7 H7 0.9300 . ?
C7 C6 1.406(8) . ?
C6 H6 0.9300 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?

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 60.85(3) 19_655 . ?
Zr2 Zr1 Zr2 60.76(2) 17_655 19_655 ?
Zr2 Zr1 Zr2 91.40(2) 3 19_655 ?
Zr2 Zr1 Zr2 60.76(2) 3 . ?
Zr2 Zr1 Zr2 91.40(2) 17_655 . ?
Zr2 Zr1 Zr2 60.85(3) 3 17_655 ?
O1 Zr1 Zr2 35.41(9) 2_655 19_655 ?
O1 Zr1 Zr2 90.88(16) 2_655 3 ?
O1 Zr1 Zr2 35.41(9) 2_655 17_655 ?
O1 Zr1 Zr2 90.88(16) . 17_655 ?
O1 Zr1 Zr2 90.88(16) 2_655 . ?
O1 Zr1 Zr2 35.40(9) . . ?
O1 Zr1 Zr2 90.88(16) . 19_655 ?
O1 Zr1 Zr2 35.40(9) . 3 ?
O1 Zr1 O1 110.1(4) 2_655 . ?
O1 Zr1 O3 142.39(10) 2_655 20 ?
O1 Zr1 O3 142.39(10) . 2_655 ?
O1 Zr1 O3 78.66(18) 2_655 2_655 ?
O1 Zr1 O3 78.67(18) . 20 ?
O1 Zr1 O3 78.66(18) 2_655 19_655 ?
O1 Zr1 O3 142.39(10) 2_655 . ?
O1 Zr1 O3 78.66(18) . . ?
O1 Zr1 O3 142.39(10) . 19_655 ?
O2 Zr1 Zr2 34.39(8) . 19_655 ?
O2 Zr1 Zr2 34.39(8) 2_655 17_655 ?
O2 Zr1 Zr2 88.87(15) 2_655 . ?
O2 Zr1 Zr2 88.88(15) . 3 ?
O2 Zr1 Zr2 88.88(15) . 17_655 ?
O2 Zr1 Zr2 88.87(15) 2_655 19_655 ?
O2 Zr1 Zr2 34.39(8) 2_655 3 ?
O2 Zr1 Zr2 34.40(8) . . ?
O2 Zr1 O1 69.74(13) 2_655 . ?
O2 Zr1 O1 69.74(13) 2_655 2_655 ?
O2 Zr1 O1 69.74(13) . 2_655 ?
O2 Zr1 O1 69.74(13) . . ?
O2 Zr1 O2 105.6(3) . 2_655 ?
O2 Zr1 O3 142.77(11) . 2_655 ?
O2 Zr1 O3 80.38(17) . . ?
O2 Zr1 O3 80.38(17) 2_655 20 ?
O2 Zr1 O3 80.38(17) 2_655 2_655 ?
O2 Zr1 O3 80.38(17) . 19_655 ?
O2 Zr1 O3 142.77(11) . 20 ?
O2 Zr1 O3 142.77(11) 2_655 19_655 ?
O2 Zr1 O3 142.77(11) 2_655 . ?
O3 Zr1 Zr2 75.64(10) 19_655 19_655 ?
O3 Zr1 Zr2 167.05(10) . 17_655 ?
O3 Zr1 Zr2 167.04(10) 20 19_655 ?
O3 Zr1 Zr2 167.04(10) 19_655 3 ?
O3 Zr1 Zr2 111.33(11) 19_655 17_655 ?
O3 Zr1 Zr2 167.04(10) 2_655 . ?
O3 Zr1 Zr2 111.27(10) . 19_655 ?
O3 Zr1 Zr2 111.33(11) . 3 ?
O3 Zr1 Zr2 111.33(11) 2_655 19_655 ?
O3 Zr1 Zr2 111.33(11) 20 . ?
O3 Zr1 Zr2 111.27(10) 20 17_655 ?
O3 Zr1 Zr2 75.64(10) . . ?
O3 Zr1 Zr2 111.27(10) 19_655 . ?
O3 Zr1 Zr2 75.64(10) 20 3 ?
O3 Zr1 Zr2 111.27(10) 2_655 3 ?
O3 Zr1 Zr2 75.64(10) 2_655 17_655 ?
O3 Zr1 O3 117.3(2) 19_655 20 ?
O3 Zr1 O3 74.2(2) . 19_655 ?
O3 Zr1 O3 117.3(2) . 2_655 ?
O3 Zr1 O3 74.43(19) 19_655 2_655 ?
O3 Zr1 O3 74.2(2) 20 2_655 ?
O3 Zr1 O3 74.43(19) . 20 ?
Zr1 Zr2 Zr1 88.59(2) 17_655 . ?
Zr1 Zr2 Zr2 59.618(12) . 3 ?
Zr1 Zr2 Zr2 59.573(14) . 19_655 ?
Zr1 Zr2 Zr2 59.618(12) 17_655 3 ?
Zr1 Zr2 Zr2 59.573(14) 17_655 19_655 ?
Zr2 Zr2 Zr2 90.0 3 19_655 ?
O1 Zr2 Zr1 35.88(16) 18 17_655 ?
O1 Zr2 Zr1 35.88(16) . . ?
O1 Zr2 Zr1 88.59(16) . 17_655 ?
O1 Zr2 Zr1 88.59(16) 18 . ?
O1 Zr2 Zr2 90.08(19) 18 19_655 ?
O1 Zr2 Zr2 34.23(12) . 3 ?
O1 Zr2 Zr2 34.23(12) 18 3 ?
O1 Zr2 Zr2 90.08(19) . 19_655 ?
O1 Zr2 O1 68.5(2) . 18 ?
O1 Zr2 O6 145.48(12) . . ?
O1 Zr2 O6 145.48(12) 18 . ?
O1 Zr2 O4 76.91(17) 18 18 ?
O1 Zr2 O4 140.93(17) . 18 ?
O1 Zr2 O4 140.94(17) 18 . ?
O1 Zr2 O4 76.91(17) . . ?
O1 Zr2 O5 87.3(2) 18 . ?
O1 Zr2 O5 87.3(2) . . ?
O2 Zr2 Zr1 86.55(15) 18 . ?
O2 Zr2 Zr1 86.55(15) . 17_655 ?
O2 Zr2 Zr1 34.41(15) . . ?
O2 Zr2 Zr1 34.42(15) 18 17_655 ?
O2 Zr2 Zr2 33.29(12) . 19_655 ?
O2 Zr2 Zr2 87.82(18) 18 3 ?
O2 Zr2 Zr2 33.29(12) 18 19_655 ?
O2 Zr2 Zr2 87.82(18) . 3 ?
O2 Zr2 O1 70.2(2) 18 18 ?
O2 Zr2 O1 106.1(3) 18 . ?
O2 Zr2 O1 70.2(2) . . ?
O2 Zr2 O1 106.1(3) . 18 ?
O2 Zr2 O2 66.4(2) 18 . ?
O2 Zr2 O6 88.1(3) . . ?
O2 Zr2 O6 88.1(3) 18 . ?
O2 Zr2 O4 77.35(17) 18 18 ?
O2 Zr2 O4 139.23(18) . 18 ?
O2 Zr2 O4 139.23(18) 18 . ?
O2 Zr2 O4 77.35(17) . . ?
O2 Zr2 O5 146.36(12) 18 . ?
O2 Zr2 O5 146.36(12) . . ?
O6 Zr2 Zr1 117.45(12) . . ?
O6 Zr2 Zr1 117.45(12) . 17_655 ?
O6 Zr2 Zr2 175.14(19) . 3 ?
O6 Zr2 Zr2 85.14(19) . 19_655 ?
O6 Zr2 O4 72.19(13) . 18 ?
O6 Zr2 O4 72.19(13) . . ?
O4 Zr2 Zr1 161.18(10) . 17_655 ?
O4 Zr2 Zr1 161.18(10) 18 . ?
O4 Zr2 Zr1 72.61(10) . . ?
O4 Zr2 Zr1 72.61(10) 18 17_655 ?
O4 Zr2 Zr2 107.87(12) . 19_655 ?
O4 Zr2 Zr2 109.46(10) . 3 ?
O4 Zr2 Zr2 109.46(10) 18 3 ?
O4 Zr2 Zr2 107.87(12) 18 19_655 ?
O4 Zr2 O4 126.1(2) 18 . ?
O5 Zr2 Zr1 118.55(10) . . ?
O5 Zr2 Zr1 118.56(10) . 17_655 ?
O5 Zr2 Zr2 86.86(16) . 3 ?
O5 Zr2 Zr2 176.86(16) . 19_655 ?
O5 Zr2 O6 98.0(3) . . ?
O5 Zr2 O4 73.25(14) . . ?
O5 Zr2 O4 73.25(14) . 18 ?
Zr1 O1 H1 111.3 . . ?
Zr2 O1 Zr1 108.7(2) . . ?
Zr2 O1 Zr1 108.7(2) 3 . ?
Zr2 O1 Zr2 111.5(2) 3 . ?
Zr2 O1 H1 108.3 3 . ?
Zr2 O1 H1 108.3 . . ?
Zr1 O2 H2 108.6 . . ?
Zr2 O2 Zr1 111.2(2) 19_655 . ?
Zr2 O2 Zr1 111.2(2) . . ?
Zr2 O2 Zr2 113.4(2) 19_655 . ?
Zr2 O2 H2 106.0 19_655 . ?
Zr2 O2 H2 106.0 . . ?
C1 O3 Zr1 132.1(3) . . ?
Zr2 O6 H6A 110.2 . . ?
Zr2 O6 H6A 110.2(17) . 18 ?
Zr2 O6 H6B 111.2 . . ?
Zr2 O6 H6B 111.20(10) . 18 ?
H6A O6 H6A 46.7 . 18 ?
H6A O6 H6B 59.1 . 18 ?
H6A O6 H6B 103.1 . . ?
H6A O6 H6B 103.1 18 18 ?
H6B O6 H6A 59.1 . 18 ?
H6B O6 H6B 137.5 . 18 ?
C1 O4 Zr2 131.5(4) . . ?
H1A N1 H1A 135.8 . 12 ?
H1A N1 H1B 106.7 12 12 ?
H1A N1 H1B 55.2 . 12 ?
H1A N1 H1B 106.7 . . ?
H1B N1 H1A 55.2 . 12 ?
H1B N1 H1B 135.8 . 12 ?
C9 N1 H1A 112.102(6) . 12 ?
C9 N1 H1A 112.1 . . ?
C9 N1 H1B 112.1 . . ?
C9 N1 H1B 112.10(3) . 12 ?
C10 C11 C11 120.4(3) . 14 ?
C10 C11 C11 120.4(3) 12 14 ?
C10 C11 C10 119.3(6) . 12 ?
C3 C2 C7 118.4(6) . . ?
C3 C2 C1 119.8(7) . . ?
C7 C2 C1 121.7(5) . . ?
C10 C8 C5 121.1(5) . . ?
C10 C8 C9 120.1(5) . . ?
C9 C8 C5 118.7(5) . . ?
Zr2 O5 H5A 110.2 . . ?
Zr2 O5 H5A 110.2(16) . 18 ?
Zr2 O5 H5B 110.79(9) . 18 ?
Zr2 O5 H5B 110.8 . . ?
H5A O5 H5A 42.4 . 18 ?
H5A O5 H5B 63.5 . 18 ?
H5A O5 H5B 103.3 18 18 ?
H5A O5 H5B 103.3 . . ?
H5B O5 H5A 63.5 . 18 ?
H5B O5 H5B 138.4 . 18 ?
C4 C5 C8 122.3(5) . . ?
C4 C5 C6 117.9(5) . . ?
C6 C5 C8 119.7(6) . . ?
C11 C10 H10 119.5 . . ?
C11 C10 C12 122.6(6) . . ?
C8 C10 C11 120.9(5) . . ?
C8 C10 H10 119.5 . . ?
C8 C10 C12 116.3(6) . . ?
N1 C9 C8 120.7(3) . . ?
N1 C9 C8 120.7(3) . 12 ?
C8 C9 C8 118.6(7) 12 . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.9(7) . . ?
C4 C3 H3 120.1 . . ?
C5 C4 C3 122.6(6) . . ?
C5 C4 H4 118.7 . . ?
C3 C4 H4 118.7 . . ?
C2 C7 H7 119.7 . . ?
C2 C7 C6 120.6(6) . . ?
C6 C7 H7 119.7 . . ?
C5 C6 C7 120.3(6) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
O3 C1 O4 128.0(5) . . ?
O3 C1 C2 116.2(5) . . ?
O4 C1 C2 115.9(6) . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?

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 O3 C1 O4 6.1(11) . . . . ?
Zr1 O3 C1 C2 -172.9(4) . . . . ?
Zr2 O4 C1 O3 -4.0(11) . . . . ?
Zr2 O4 C1 C2 175.0(4) . . . . ?
C11 C11 C10 C8 -178.8(5) 14 . . . ?
C11 C11 C10 C12 6.7(9) 14 . . . ?
C2 C3 C4 C5 4.9(11) . . . . ?
C2 C7 C6 C5 -4.3(11) . . . . ?
C8 C5 C4 C3 178.4(6) . . . . ?
C8 C5 C6 C7 -178.6(6) . . . . ?
C5 C8 C10 C11 179.2(5) . . . . ?
C5 C8 C10 C12 -5.9(12) . . . . ?
C5 C8 C9 N1 -0.4(7) . . . . ?
C5 C8 C9 C8 179.6(7) . . . 12 ?
C10 C11 C10 C8 1.2(5) 12 . . . ?
C10 C11 C10 C12 -173.3(9) 12 . . . ?
C10 C8 C5 C4 113.8(7) . . . . ?
C10 C8 C5 C6 -61.8(10) . . . . ?
C10 C8 C9 N1 -178.8(5) . . . . ?
C10 C8 C9 C8 1.2(5) . . . 12 ?
C9 C8 C5 C4 -64.5(9) . . . . ?
C9 C8 C5 C6 119.8(6) . . . . ?
C9 C8 C10 C11 -2.5(9) . . . . ?
C9 C8 C10 C12 172.5(8) . . . . ?
C3 C2 C7 C6 3.2(11) . . . . ?
C3 C2 C1 O3 8.8(10) . . . . ?
C3 C2 C1 O4 -170.4(6) . . . . ?
C4 C5 C6 C7 5.6(11) . . . . ?
C7 C2 C3 C4 -3.3(11) . . . . ?
C7 C2 C1 O3 -166.5(6) . . . . ?
C7 C2 C1 O4 14.3(10) . . . . ?
C6 C5 C4 C3 -5.9(11) . . . . ?
C1 C2 C3 C4 -178.8(6) . . . . ?
C1 C2 C7 C6 178.6(6) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_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 -0.011 -0.014 -0.004 16702 1842 ' '

_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 1.847
_oxdiff_exptl_absorpt_empirical_full_min 0.619
