# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_mxx-2085e_auto
_database_code_depnum_ccdc_archive 'CCDC 2542313'
loop_
_audit_author_name
_audit_author_address
aaa
;Henan Normal University
China
;
_audit_update_record             
;
2026-03-30 deposited with the CCDC.	2026-05-11 downloaded from the CCDC.
;
_audit_creation_date             2024-06-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C116 H70 B4 O68 Zr12, C6 H14 N2 O2'
_chemical_formula_sum            'C122 H84 B4 N2 O70 Zr12'
_chemical_formula_weight         3835.79
_chemical_melting_point          ?
_chemical_oxdiff_formula         'B1 C1 O1 N1 Zr1 '
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'
B B 0.0090 0.0039 '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           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   25.0549(8)
_cell_length_b                   30.1019(6)
_cell_length_c                   17.2471(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     13007.8(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6881
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      50.7410
_cell_measurement_theta_min      4.2740
_shelx_estimated_absorpt_T_max   0.676
_shelx_estimated_absorpt_T_min   0.630
_exptl_absorpt_coefficient_mu    4.250
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65400
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.81a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    0.979
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3780
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_av_unetI/netI     0.0522
_diffrn_reflns_Laue_measured_fraction_full 0.585
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22704
_diffrn_reflns_point_group_measured_fraction_full 0.585
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         50.824
_diffrn_reflns_theta_min         3.440
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0521
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.585
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -116.00 -90.00   1.00   18.68    --  -64.00-124.00 164.00   26
  2  ω    -46.00   0.00   1.00   18.68    --  -64.00  14.00 174.00   46
  3  ω    107.00 133.00   1.00   18.68    --   65.20-176.00 111.00   26
  4  ω     37.00  63.00   1.00    4.67    --    0.00  57.00  90.00   26
  5  ω    -11.00  16.00   1.00    4.67    --    0.00  57.00  90.00   27
  6  ω    -15.00  19.00   1.00    4.67    --    0.00 -77.00-180.00   34
  7  ω    -20.00  14.00   1.00    4.67    --    0.00 -77.00 -90.00   34
  8  ω     65.00 133.00   1.00   18.68    --   65.20  45.00-180.00   68
  9  ω     31.00  92.00   1.00   18.68    --   65.20-125.00 -60.00   61
 10  ω     58.00  83.00   1.00   18.68    --   65.20 -45.00 120.00   25
 11  ω     -2.00  27.00   1.00   18.68    --   65.20 -45.00 120.00   29
 12  ω     95.00 127.00   1.00   18.68    --   65.20 147.00  48.00   32
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0561578000
_diffrn_orient_matrix_UB_12      -0.0002456000
_diffrn_orient_matrix_UB_13      -0.0364035000
_diffrn_orient_matrix_UB_21      -0.0244344000
_diffrn_orient_matrix_UB_22      -0.0095013000
_diffrn_orient_matrix_UB_23      0.0802228000
_diffrn_orient_matrix_UB_31      -0.0048071000
_diffrn_orient_matrix_UB_32      0.0502989000
_diffrn_orient_matrix_UB_33      0.0151490000
_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'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5468
_reflns_number_total             7023
_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 1.171.42.81a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.81a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.81a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.499
_refine_diff_density_min         -0.690
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         7023
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0505
_refine_ls_restrained_S_all      1.087
_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)+(0.0879P)²+19.3907P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1517
_refine_ls_wR_factor_ref         0.1592
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Others
 Fixed Sof: H30A(0.5) H30B(0.5) H30C(0.5) H33A(0.5) H33B(0.5) H33C(0.5)
 H32A(0.5) H32B(0.5) H32C(0.5)
2.a Riding coordinates:
 C30(H30A,H30B,H30C), C33(H33A,H33B,H33C), C32(H32A,H32B,H32C)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C14(H14), C13(H13), C3(H3), C28(H28), C25(H25), C24(H24), C27(H27),
 C4(H4), C10(H10), C7(H7), C11(H11), C18(H18), C17(H17), C20(H20), C21(H21),
 C31(H31)
;
_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
Zr3 Zr 0.35549(3) 0.30912(2) 1.03405(3) 0.0314(2) Uani 1 1 d . . . . .
Zr2 Zr 0.41227(4) 0.2500 0.88185(5) 0.0306(3) Uani 1 2 d S T P . .
Zr1 Zr 0.28992(3) 0.30855(2) 0.85420(3) 0.0319(2) Uani 1 1 d . . . . .
Zr4 Zr 0.23642(4) 0.2500 1.01483(5) 0.0344(3) Uani 1 2 d S T P . .
O15 O 0.4090(3) 0.2500 1.0136(3) 0.0301(17) Uani 1 2 d S T P . .
O16 O 0.2712(2) 0.31545(15) 0.9818(3) 0.0367(13) Uani 1 1 d . . . . .
O12 O 0.2562(3) 0.2500 0.8974(4) 0.0331(17) Uani 1 2 d S T P . .
O17 O 0.3607(2) 0.29891(14) 0.9165(3) 0.0338(13) Uani 1 1 d . . . . .
O18 O 0.3384(3) 0.2500 0.8038(4) 0.0332(17) Uani 1 2 d S T P . .
O5 O 0.1553(2) 0.62097(15) 0.5055(3) 0.0340(12) Uani 1 1 d . . . . .
O3 O -0.0250(2) 0.29508(16) 0.5787(3) 0.0401(13) Uani 1 1 d . . . . .
O6 O 0.1926(2) 0.62104(15) 0.3872(3) 0.0430(14) Uani 1 1 d . . . . .
O13 O 0.3142(3) 0.2500 1.0533(4) 0.0367(18) Uani 1 2 d S T P . .
O9 O 0.2434(2) 0.28659(16) 0.7487(3) 0.0411(13) Uani 1 1 d . . . . .
O4 O -0.0642(2) 0.33742(15) 0.4884(3) 0.0424(14) Uani 1 1 d . . . . .
O7 O 0.2254(2) 0.29377(16) 0.1174(3) 0.0472(14) Uani 1 1 d . . . . .
O8 O 0.3026(2) 0.33194(16) 0.1287(3) 0.0424(14) Uani 1 1 d . . . . .
O2 O 0.3276(2) 0.34074(15) 0.7578(3) 0.0424(14) Uani 1 1 d . . . . .
O19 O 0.4360(2) 0.20538(17) 0.7836(3) 0.0493(14) Uani 1 1 d . . . . .
O14 O 0.4013(3) 0.30381(19) 1.1450(3) 0.0637(18) Uani 1 1 d . . . . .
O20 O 0.4983(4) 0.2500 1.0989(6) 0.071(3) Uani 1 2 d S T P . .
O1 O 0.3701(3) 0.3022(2) 0.6662(3) 0.0696(19) Uani 1 1 d . . . . .
O11 O 0.1651(3) 0.20819(19) 0.9872(4) 0.0731(19) Uani 1 1 d . . . . .
O10 O 0.2113(3) 0.3427(2) 0.8563(3) 0.076(2) Uani 1 1 d . . . . .
C2 C 0.0283(3) 0.3479(2) 0.5137(4) 0.0340(19) Uani 1 1 d . . . . .
C8 C 0.1743(3) 0.6014(2) 0.4470(5) 0.038(2) Uani 1 1 d . . . . .
C9 C 0.1768(3) 0.5529(2) 0.4453(4) 0.034(2) Uani 1 1 d . . . . .
C23 C 0.2370(3) 0.3443(2) 0.2209(4) 0.0348(19) Uani 1 1 d . . . . .
C1 C -0.0246(4) 0.3260(3) 0.5289(5) 0.041(2) Uani 1 1 d . . . . .
C19 C 0.2327(3) 0.3875(2) 0.5106(4) 0.039(2) Uani 1 1 d . . . . .
C5 C 0.1298(3) 0.3851(2) 0.4765(4) 0.035(2) Uani 1 1 d . . . . .
C22 C 0.2560(4) 0.3225(3) 0.1504(4) 0.040(2) Uani 1 1 d . . . . .
C6 C 0.1232(3) 0.3536(3) 0.5343(4) 0.044(2) Uani 1 1 d . . . . .
H6 H 0.1540 0.3436 0.5613 0.053 Uiso 1 1 calc R U . . .
C26 C 0.2020(3) 0.3833(2) 0.3608(4) 0.038(2) Uani 1 1 d . . . . .
C12 C 0.1838(3) 0.4583(2) 0.4462(4) 0.038(2) Uani 1 1 d . . . . .
C14 C 0.1533(3) 0.5280(2) 0.5055(4) 0.042(2) Uani 1 1 d . . . . .
H14 H 0.1350 0.5427 0.5463 0.051 Uiso 1 1 calc R U . . .
C13 C 0.1571(4) 0.4823(2) 0.5050(5) 0.045(2) Uani 1 1 d . . . . .
H13 H 0.1409 0.4661 0.5462 0.054 Uiso 1 1 calc R U . . .
C29 C 0.2297(5) 0.2500 0.7205(6) 0.037(3) Uani 1 2 d S T P . .
C3 C 0.0332(3) 0.3808(2) 0.4574(5) 0.044(2) Uani 1 1 d . . . . .
H3 H 0.0022 0.3911 0.4312 0.053 Uiso 1 1 calc R U . . .
C16 C 0.3012(3) 0.3503(3) 0.6242(4) 0.044(2) Uani 1 1 d . . . . .
N1 N 0.5889(5) 0.2500 1.1094(7) 0.072(3) Uani 1 2 d S T P . .
C28 C 0.2702(4) 0.3702(2) 0.2633(4) 0.045(2) Uani 1 1 d . . . . .
H28 H 0.3051 0.3760 0.2446 0.054 Uiso 1 1 calc R U . . .
C25 C 0.1681(3) 0.3585(3) 0.3158(4) 0.046(2) Uani 1 1 d . . . . .
H25 H 0.1320 0.3549 0.3314 0.055 Uiso 1 1 calc R U . . .
C24 C 0.1855(4) 0.3385(2) 0.2480(5) 0.046(2) Uani 1 1 d . . . . .
H24 H 0.1615 0.3204 0.2194 0.055 Uiso 1 1 calc R U . . .
C27 C 0.2540(3) 0.3886(2) 0.3339(5) 0.045(2) Uani 1 1 d . . . . .
H27 H 0.2790 0.4049 0.3641 0.054 Uiso 1 1 calc R U . . .
C4 C 0.0817(3) 0.3984(3) 0.4394(5) 0.046(2) Uani 1 1 d . . . . .
H4 H 0.0835 0.4206 0.4004 0.055 Uiso 1 1 calc R U . . .
C10 C 0.2016(4) 0.5312(2) 0.3872(5) 0.051(2) Uani 1 1 d . . . . .
H10 H 0.2165 0.5476 0.3453 0.061 Uiso 1 1 calc R U . . .
C7 C 0.0740(3) 0.3361(3) 0.5545(5) 0.047(2) Uani 1 1 d . . . . .
H7 H 0.0715 0.3158 0.5966 0.056 Uiso 1 1 calc R U . . .
C11 C 0.2057(4) 0.4849(3) 0.3880(5) 0.051(2) Uani 1 1 d . . . . .
H11 H 0.2243 0.4708 0.3469 0.061 Uiso 1 1 calc R U . . .
C30 C 0.1951(5) 0.2500 0.6514(7) 0.061(4) Uani 1 2 d S T P . .
H30A H 0.1581 0.2559 0.6670 0.091 Uiso 0.5 1 d R U P A -1
H30B H 0.1970 0.2210 0.6258 0.091 Uiso 0.5 1 d R U P A -1
H30C H 0.2069 0.2731 0.6153 0.091 Uiso 0.5 1 d R U P A -1
C18 C 0.2430(4) 0.4090(3) 0.5789(5) 0.052(2) Uani 1 1 d . . . . .
H18 H 0.2273 0.4373 0.5876 0.063 Uiso 1 1 calc R U . . .
C17 C 0.2757(4) 0.3910(3) 0.6364(5) 0.053(2) Uani 1 1 d . . . . .
H17 H 0.2806 0.4064 0.6839 0.063 Uiso 1 1 calc R U . . .
C20 C 0.2576(4) 0.3472(3) 0.5015(5) 0.055(3) Uani 1 1 d . . . . .
H20 H 0.2506 0.3307 0.4556 0.066 Uiso 1 1 calc R U . . .
C21 C 0.2926(4) 0.3289(3) 0.5561(5) 0.059(3) Uani 1 1 d . . . . .
H21 H 0.3103 0.3017 0.5454 0.070 Uiso 1 1 calc R U . . .
C15 C 0.3352(4) 0.3299(3) 0.6852(5) 0.053(2) Uani 1 1 d . . . . .
C31 C 0.5407(8) 0.2500 1.0717(9) 0.070(5) Uani 1 2 d S T P . .
H31 H 0.5421 0.2500 1.0167 0.084 Uiso 1 2 calc R U P . .
B1 B 0.1859(4) 0.4043(3) 0.4500(5) 0.040(3) Uani 1 1 d . . . . .
C33 C 0.6439(7) 0.2500 1.0682(12) 0.106(6) Uani 1 2 d S T P . .
H33A H 0.6598 0.2203 1.0718 0.159 Uiso 0.5 1 d R U P B -1
H33B H 0.6674 0.2716 1.0935 0.159 Uiso 0.5 1 d R U P B -1
H33C H 0.6394 0.2580 1.0136 0.159 Uiso 0.5 1 d R U P B -1
C32 C 0.5866(6) 0.2500 1.1950(9) 0.092(5) Uani 1 2 d S T P . .
H32A H 0.5551 0.2666 1.2121 0.137 Uiso 0.5 1 d R U P C -1
H32B H 0.6189 0.2640 1.2158 0.137 Uiso 0.5 1 d R U P C -1
H32C H 0.5843 0.2193 1.2138 0.137 Uiso 0.5 1 d R U P C -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
Zr3 Zr3 3.5590(12) 7_565 ?
Zr3 Zr2 3.4759(10) . ?
Zr3 Zr1 3.5101(9) . ?
Zr3 Zr4 3.4894(11) . ?
Zr3 O15 2.256(4) . ?
Zr3 O16 2.303(5) . ?
Zr3 O17 2.055(4) . ?
Zr3 O5 2.178(5) 2_565 ?
Zr3 O13 2.085(4) . ?
Zr3 O4 2.218(6) 6_657 ?
Zr3 O8 2.212(5) 1_556 ?
Zr3 O14 2.237(5) . ?
Zr2 Zr3 3.4759(10) 7_565 ?
Zr2 Zr1 3.5680(11) . ?
Zr2 Zr1 3.5680(11) 7_565 ?
Zr2 O15 2.274(6) . ?
Zr2 O17 2.048(5) . ?
Zr2 O17 2.048(5) 7_565 ?
Zr2 O18 2.289(7) . ?
Zr2 O3 2.184(5) 4_556 ?
Zr2 O3 2.184(5) 6_657 ?
Zr2 O19 2.243(5) . ?
Zr2 O19 2.243(5) 7_565 ?
Zr1 Zr1 3.5247(11) 7_565 ?
Zr1 Zr4 3.5466(10) . ?
Zr1 O16 2.259(5) . ?
Zr1 O12 2.092(4) . ?
Zr1 O17 2.094(5) . ?
Zr1 O18 2.310(4) . ?
Zr1 O6 2.238(5) 2_565 ?
Zr1 O9 2.259(5) . ?
Zr1 O2 2.143(5) . ?
Zr1 O10 2.223(6) . ?
Zr4 Zr3 3.4895(11) 7_565 ?
Zr4 Zr1 3.5465(10) 7_565 ?
Zr4 O16 2.229(5) 7_565 ?
Zr4 O16 2.229(5) . ?
Zr4 O12 2.085(6) . ?
Zr4 O13 2.058(7) . ?
Zr4 O7 2.223(5) 7_566 ?
Zr4 O7 2.223(5) 1_556 ?
Zr4 O11 2.237(6) . ?
Zr4 O11 2.237(6) 7_565 ?
O15 Zr3 2.256(4) 7_565 ?
O12 Zr1 2.092(4) 7_565 ?
O18 Zr1 2.310(4) 7_565 ?
O5 Zr3 2.178(5) 2_564 ?
O5 C8 1.262(9) . ?
O3 Zr2 2.184(5) 6_557 ?
O3 C1 1.266(9) . ?
O6 Zr1 2.238(5) 2_564 ?
O6 C8 1.275(8) . ?
O13 Zr3 2.085(4) 7_565 ?
O9 C29 1.253(7) . ?
O4 Zr3 2.218(6) 6_557 ?
O4 C1 1.263(9) . ?
O7 Zr4 2.223(5) 1_554 ?
O7 C22 1.288(10) . ?
O8 Zr3 2.212(5) 1_554 ?
O8 C22 1.258(9) . ?
O2 C15 1.308(10) . ?
O20 C31 1.161(18) . ?
O1 C15 1.254(10) . ?
C2 C1 1.504(11) . ?
C2 C3 1.391(10) . ?
C2 C7 1.390(11) . ?
C8 C9 1.462(10) . ?
C9 C14 1.409(10) . ?
C9 C10 1.348(10) . ?
C23 C22 1.461(10) . ?
C23 C28 1.354(10) . ?
C23 C24 1.383(11) . ?
C19 C18 1.368(10) . ?
C19 C20 1.374(10) . ?
C19 B1 1.650(12) . ?
C5 C6 1.384(10) . ?
C5 C4 1.421(11) . ?
C5 B1 1.587(12) . ?
C6 H6 0.9500 . ?
C6 C7 1.387(11) . ?
C26 C25 1.372(10) . ?
C26 C27 1.392(11) . ?
C26 B1 1.712(11) . ?
C12 C13 1.414(10) . ?
C12 C11 1.396(10) . ?
C12 B1 1.630(11) . ?
C14 H14 0.9500 . ?
C14 C13 1.381(10) . ?
C13 H13 0.9500 . ?
C29 O9 1.253(7) 7_565 ?
C29 C30 1.475(15) . ?
C3 H3 0.9500 . ?
C3 C4 1.363(11) . ?
C16 C17 1.397(11) . ?
C16 C21 1.357(11) . ?
C16 C15 1.486(11) . ?
N1 C31 1.371(17) . ?
N1 C33 1.55(2) . ?
N1 C32 1.478(19) . ?
C28 H28 0.9500 . ?
C28 C27 1.397(11) . ?
C25 H25 0.9500 . ?
C25 C24 1.385(11) . ?
C24 H24 0.9500 . ?
C27 H27 0.9500 . ?
C4 H4 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.397(10) . ?
C7 H7 0.9500 . ?
C11 H11 0.9500 . ?
C30 H30A 0.9799 . ?
C30 H30B 0.9799 . ?
C30 H30C 0.9800 . ?
C18 H18 0.9500 . ?
C18 C17 1.395(11) . ?
C17 H17 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.399(11) . ?
C21 H21 0.9500 . ?
C31 H31 0.9500 . ?
C33 H33A 0.9799 . ?
C33 H33B 0.9799 . ?
C33 H33C 0.9799 . ?
C32 H32A 0.9801 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?

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 Zr3 Zr3 59.206(12) . 7_565 ?
Zr2 Zr3 Zr1 61.42(2) . . ?
Zr2 Zr3 Zr4 90.98(2) . . ?
Zr1 Zr3 Zr3 89.721(13) . 7_565 ?
Zr4 Zr3 Zr3 59.339(13) . 7_565 ?
Zr4 Zr3 Zr1 60.89(2) . . ?
O15 Zr3 Zr3 37.92(13) . 7_565 ?
O15 Zr3 Zr2 40.08(15) . . ?
O15 Zr3 Zr1 97.83(16) . . ?
O15 Zr3 Zr4 95.22(14) . . ?
O15 Zr3 O16 123.29(19) . . ?
O16 Zr3 Zr3 94.75(11) . 7_565 ?
O16 Zr3 Zr2 97.00(12) . . ?
O16 Zr3 Zr1 39.24(12) . . ?
O16 Zr3 Zr4 38.88(11) . . ?
O17 Zr3 Zr3 81.40(12) . 7_565 ?
O17 Zr3 Zr2 32.02(13) . . ?
O17 Zr3 Zr1 32.56(14) . . ?
O17 Zr3 Zr4 83.38(13) . . ?
O17 Zr3 O15 71.9(2) . . ?
O17 Zr3 O16 71.62(18) . . ?
O17 Zr3 O5 85.97(17) . 2_565 ?
O17 Zr3 O13 93.5(2) . . ?
O17 Zr3 O4 80.06(19) . 6_657 ?
O17 Zr3 O8 144.3(2) . 1_556 ?
O17 Zr3 O14 143.2(2) . . ?
O5 Zr3 Zr3 165.07(13) 2_565 7_565 ?
O5 Zr3 Zr2 112.03(12) 2_565 . ?
O5 Zr3 Zr1 75.35(13) 2_565 . ?
O5 Zr3 Zr4 111.42(14) 2_565 . ?
O5 Zr3 O15 143.20(19) 2_565 . ?
O5 Zr3 O16 73.61(18) 2_565 . ?
O5 Zr3 O4 72.67(19) 2_565 6_657 ?
O5 Zr3 O8 77.99(18) 2_565 1_556 ?
O5 Zr3 O14 109.0(2) 2_565 . ?
O13 Zr3 Zr3 31.43(17) . 7_565 ?
O13 Zr3 Zr2 83.50(16) . . ?
O13 Zr3 Zr1 84.53(18) . . ?
O13 Zr3 Zr4 32.40(18) . . ?
O13 Zr3 O15 69.3(2) . . ?
O13 Zr3 O16 71.2(2) . . ?
O13 Zr3 O5 143.0(2) . 2_565 ?
O13 Zr3 O4 143.7(2) . 6_657 ?
O13 Zr3 O8 81.4(2) . 1_556 ?
O13 Zr3 O14 93.3(2) . . ?
O4 Zr3 Zr3 112.58(13) 6_657 7_565 ?
O4 Zr3 Zr2 72.17(13) 6_657 . ?
O4 Zr3 Zr1 105.79(13) 6_657 . ?
O4 Zr3 Zr4 162.64(14) 6_657 . ?
O4 Zr3 O15 74.74(19) 6_657 . ?
O4 Zr3 O16 136.96(17) 6_657 . ?
O4 Zr3 O14 73.2(2) 6_657 . ?
O8 Zr3 Zr3 108.10(13) 1_556 7_565 ?
O8 Zr3 Zr2 164.05(14) 1_556 . ?
O8 Zr3 Zr1 111.89(14) 1_556 . ?
O8 Zr3 Zr4 73.50(15) 1_556 . ?
O8 Zr3 O15 135.78(19) 1_556 . ?
O8 Zr3 O16 73.36(19) 1_556 . ?
O8 Zr3 O4 123.6(2) 1_556 6_657 ?
O8 Zr3 O14 72.5(2) 1_556 . ?
O14 Zr3 Zr3 85.91(15) . 7_565 ?
O14 Zr3 Zr2 113.55(15) . . ?
O14 Zr3 Zr1 174.68(15) . . ?
O14 Zr3 Zr4 118.90(16) . . ?
O14 Zr3 O15 76.9(2) . . ?
O14 Zr3 O16 144.2(2) . . ?
Zr3 Zr2 Zr3 61.59(2) 7_565 . ?
Zr3 Zr2 Zr1 59.760(19) 7_565 7_565 ?
Zr3 Zr2 Zr1 90.12(3) . 7_565 ?
Zr3 Zr2 Zr1 90.12(3) 7_565 . ?
Zr3 Zr2 Zr1 59.760(19) . . ?
Zr1 Zr2 Zr1 59.20(2) . 7_565 ?
O15 Zr2 Zr3 39.69(10) . . ?
O15 Zr2 Zr3 39.69(10) . 7_565 ?
O15 Zr2 Zr1 95.88(15) . 7_565 ?
O15 Zr2 Zr1 95.89(15) . . ?
O15 Zr2 O18 124.0(2) . . ?
O17 Zr2 Zr3 32.15(12) . . ?
O17 Zr2 Zr3 83.66(12) 7_565 . ?
O17 Zr2 Zr3 32.15(12) 7_565 7_565 ?
O17 Zr2 Zr3 83.66(12) . 7_565 ?
O17 Zr2 Zr1 81.50(13) 7_565 . ?
O17 Zr2 Zr1 30.90(13) . . ?
O17 Zr2 Zr1 81.50(13) . 7_565 ?
O17 Zr2 Zr1 30.90(13) 7_565 7_565 ?
O17 Zr2 O15 71.68(17) 7_565 . ?
O17 Zr2 O15 71.68(17) . . ?
O17 Zr2 O17 91.9(2) 7_565 . ?
O17 Zr2 O18 70.21(17) 7_565 . ?
O17 Zr2 O18 70.21(17) . . ?
O17 Zr2 O3 144.02(18) 7_565 6_657 ?
O17 Zr2 O3 85.18(19) . 6_657 ?
O17 Zr2 O3 144.02(18) . 4_556 ?
O17 Zr2 O3 85.18(19) 7_565 4_556 ?
O17 Zr2 O19 144.93(19) 7_565 7_565 ?
O17 Zr2 O19 87.55(18) 7_565 . ?
O17 Zr2 O19 87.55(18) . 7_565 ?
O17 Zr2 O19 144.93(19) . . ?
O18 Zr2 Zr3 96.49(14) . . ?
O18 Zr2 Zr3 96.49(14) . 7_565 ?
O18 Zr2 Zr1 39.33(10) . 7_565 ?
O18 Zr2 Zr1 39.33(10) . . ?
O3 Zr2 Zr3 112.15(13) 4_556 . ?
O3 Zr2 Zr3 74.98(14) 4_556 7_565 ?
O3 Zr2 Zr3 74.98(14) 6_657 . ?
O3 Zr2 Zr3 112.14(13) 6_657 7_565 ?
O3 Zr2 Zr1 165.07(14) 6_657 7_565 ?
O3 Zr2 Zr1 110.64(13) 4_556 7_565 ?
O3 Zr2 Zr1 110.64(13) 6_657 . ?
O3 Zr2 Zr1 165.07(14) 4_556 . ?
O3 Zr2 O15 73.41(18) 6_657 . ?
O3 Zr2 O15 73.41(18) 4_556 . ?
O3 Zr2 O18 139.89(13) 6_657 . ?
O3 Zr2 O18 139.89(13) 4_556 . ?
O3 Zr2 O3 76.8(3) 6_657 4_556 ?
O3 Zr2 O19 114.6(2) 6_657 . ?
O3 Zr2 O19 114.6(2) 4_556 7_565 ?
O3 Zr2 O19 70.90(19) 6_657 7_565 ?
O3 Zr2 O19 70.89(18) 4_556 . ?
O19 Zr2 Zr3 170.35(14) 7_565 7_565 ?
O19 Zr2 Zr3 111.88(13) 7_565 . ?
O19 Zr2 Zr3 170.35(14) . . ?
O19 Zr2 Zr3 111.88(13) . 7_565 ?
O19 Zr2 Zr1 80.28(14) 7_565 . ?
O19 Zr2 Zr1 115.01(14) 7_565 7_565 ?
O19 Zr2 Zr1 115.01(14) . . ?
O19 Zr2 Zr1 80.28(14) . 7_565 ?
O19 Zr2 O15 139.88(14) 7_565 . ?
O19 Zr2 O15 139.88(14) . . ?
O19 Zr2 O18 76.72(19) . . ?
O19 Zr2 O18 76.71(19) 7_565 . ?
O19 Zr2 O19 73.6(2) 7_565 . ?
Zr3 Zr1 Zr2 58.82(2) . . ?
Zr3 Zr1 Zr1 90.279(13) . 7_565 ?
Zr3 Zr1 Zr4 59.27(2) . . ?
Zr1 Zr1 Zr2 60.401(12) 7_565 . ?
Zr1 Zr1 Zr4 60.203(12) 7_565 . ?
Zr4 Zr1 Zr2 88.56(2) . . ?
O16 Zr1 Zr3 40.17(13) . . ?
O16 Zr1 Zr2 95.36(13) . . ?
O16 Zr1 Zr1 95.28(11) . 7_565 ?
O16 Zr1 Zr4 37.49(12) . . ?
O16 Zr1 O18 123.08(19) . . ?
O12 Zr1 Zr3 82.99(18) . . ?
O12 Zr1 Zr2 83.28(17) . . ?
O12 Zr1 Zr1 32.59(15) . 7_565 ?
O12 Zr1 Zr4 31.81(16) . . ?
O12 Zr1 O16 69.3(2) . . ?
O12 Zr1 O17 92.4(2) . . ?
O12 Zr1 O18 72.8(2) . . ?
O12 Zr1 O6 141.8(2) . 2_565 ?
O12 Zr1 O9 80.4(2) . . ?
O12 Zr1 O2 146.6(2) . . ?
O12 Zr1 O10 91.5(3) . . ?
O17 Zr1 Zr3 31.88(13) . . ?
O17 Zr1 Zr2 30.14(12) . . ?
O17 Zr1 Zr1 82.04(12) . 7_565 ?
O17 Zr1 Zr4 81.41(12) . . ?
O17 Zr1 O16 71.86(18) . . ?
O17 Zr1 O18 69.0(2) . . ?
O17 Zr1 O6 80.50(18) . 2_565 ?
O17 Zr1 O9 144.04(18) . . ?
O17 Zr1 O2 95.02(19) . . ?
O17 Zr1 O10 143.77(19) . . ?
O18 Zr1 Zr3 95.19(16) . . ?
O18 Zr1 Zr2 38.91(16) . . ?
O18 Zr1 Zr1 40.28(13) . 7_565 ?
O18 Zr1 Zr4 96.52(13) . . ?
O6 Zr1 Zr3 71.28(13) 2_565 . ?
O6 Zr1 Zr2 105.41(14) 2_565 . ?
O6 Zr1 Zr1 161.28(13) 2_565 7_565 ?
O6 Zr1 Zr4 110.24(13) 2_565 . ?
O6 Zr1 O16 72.88(17) 2_565 . ?
O6 Zr1 O18 135.7(2) 2_565 . ?
O6 Zr1 O9 125.66(17) 2_565 . ?
O9 Zr1 Zr3 162.63(12) . . ?
O9 Zr1 Zr2 113.96(13) . . ?
O9 Zr1 Zr1 72.98(12) . 7_565 ?
O9 Zr1 Zr4 106.78(13) . . ?
O9 Zr1 O16 134.77(19) . . ?
O9 Zr1 O18 75.2(2) . . ?
O2 Zr1 Zr3 118.49(14) . . ?
O2 Zr1 Zr2 87.05(14) . . ?
O2 Zr1 Zr1 116.88(13) . 7_565 ?
O2 Zr1 Zr4 175.58(14) . . ?
O2 Zr1 O16 143.62(17) . . ?
O2 Zr1 O18 79.72(18) . . ?
O2 Zr1 O6 71.51(19) . 2_565 ?
O2 Zr1 O9 74.63(19) . . ?
O2 Zr1 O10 101.2(2) . . ?
O10 Zr1 Zr3 113.47(15) . . ?
O10 Zr1 Zr2 171.10(17) . . ?
O10 Zr1 Zr1 117.58(18) . 7_565 ?
O10 Zr1 Zr4 83.26(18) . . ?
O10 Zr1 O16 76.0(2) . . ?
O10 Zr1 O18 145.6(2) . . ?
O10 Zr1 O6 74.4(2) . 2_565 ?
O10 Zr1 O9 72.03(19) . . ?
Zr3 Zr4 Zr3 61.32(3) . 7_565 ?
Zr3 Zr4 Zr1 59.84(2) 7_565 7_565 ?
Zr3 Zr4 Zr1 90.26(3) 7_565 . ?
Zr3 Zr4 Zr1 59.84(2) . . ?
Zr3 Zr4 Zr1 90.26(3) . 7_565 ?
Zr1 Zr4 Zr1 59.59(2) 7_565 . ?
O16 Zr4 Zr3 40.44(13) 7_565 7_565 ?
O16 Zr4 Zr3 98.08(14) . 7_565 ?
O16 Zr4 Zr3 40.44(13) . . ?
O16 Zr4 Zr3 98.08(14) 7_565 . ?
O16 Zr4 Zr1 95.25(12) 7_565 . ?
O16 Zr4 Zr1 95.25(12) . 7_565 ?
O16 Zr4 Zr1 38.09(12) 7_565 7_565 ?
O16 Zr4 Zr1 38.09(12) . . ?
O16 Zr4 O16 124.2(3) . 7_565 ?
O16 Zr4 O11 139.1(2) 7_565 7_565 ?
O16 Zr4 O11 76.2(2) . 7_565 ?
O16 Zr4 O11 139.1(2) . . ?
O16 Zr4 O11 76.2(2) 7_565 . ?
O12 Zr4 Zr3 83.61(16) . . ?
O12 Zr4 Zr3 83.61(16) . 7_565 ?
O12 Zr4 Zr1 31.93(7) . 7_565 ?
O12 Zr4 Zr1 31.93(6) . . ?
O12 Zr4 O16 70.02(14) . 7_565 ?
O12 Zr4 O16 70.02(14) . . ?
O12 Zr4 O7 143.37(13) . 7_566 ?
O12 Zr4 O7 143.37(13) . 1_556 ?
O12 Zr4 O11 89.0(2) . . ?
O12 Zr4 O11 89.0(2) . 7_565 ?
O13 Zr4 Zr3 32.88(6) . . ?
O13 Zr4 Zr3 32.88(6) . 7_565 ?
O13 Zr4 Zr1 83.94(15) . . ?
O13 Zr4 Zr1 83.94(15) . 7_565 ?
O13 Zr4 O16 73.27(15) . 7_565 ?
O13 Zr4 O16 73.27(15) . . ?
O13 Zr4 O12 95.1(3) . . ?
O13 Zr4 O7 82.0(2) . 7_566 ?
O13 Zr4 O7 82.0(2) . 1_556 ?
O13 Zr4 O11 145.57(16) . . ?
O13 Zr4 O11 145.57(16) . 7_565 ?
O7 Zr4 Zr3 109.46(15) 7_566 . ?
O7 Zr4 Zr3 109.46(15) 1_556 7_565 ?
O7 Zr4 Zr3 74.25(15) 1_556 . ?
O7 Zr4 Zr3 74.25(15) 7_566 7_565 ?
O7 Zr4 Zr1 111.98(13) 1_556 . ?
O7 Zr4 Zr1 164.41(16) 7_566 . ?
O7 Zr4 Zr1 111.98(13) 7_566 7_565 ?
O7 Zr4 Zr1 164.41(16) 1_556 7_565 ?
O7 Zr4 O16 140.92(19) 1_556 7_565 ?
O7 Zr4 O16 74.25(18) 7_566 7_565 ?
O7 Zr4 O16 74.25(18) 1_556 . ?
O7 Zr4 O16 140.91(19) 7_566 . ?
O7 Zr4 O7 72.7(3) 1_556 7_566 ?
O7 Zr4 O11 74.7(2) 1_556 7_565 ?
O7 Zr4 O11 74.7(2) 7_566 . ?
O7 Zr4 O11 113.8(2) 1_556 . ?
O7 Zr4 O11 113.8(2) 7_566 7_565 ?
O11 Zr4 Zr3 171.92(19) . . ?
O11 Zr4 Zr3 171.92(19) 7_565 7_565 ?
O11 Zr4 Zr3 114.60(16) . 7_565 ?
O11 Zr4 Zr3 114.60(16) 7_565 . ?
O11 Zr4 Zr1 81.72(18) 7_565 . ?
O11 Zr4 Zr1 114.53(18) . . ?
O11 Zr4 Zr1 81.72(18) . 7_565 ?
O11 Zr4 Zr1 114.52(18) 7_565 7_565 ?
O11 Zr4 O11 68.5(3) 7_565 . ?
Zr3 O15 Zr3 104.2(3) 7_565 . ?
Zr3 O15 Zr2 100.23(19) . . ?
Zr3 O15 Zr2 100.23(19) 7_565 . ?
Zr1 O16 Zr3 100.6(2) . . ?
Zr4 O16 Zr3 100.68(18) . . ?
Zr4 O16 Zr1 104.42(18) . . ?
Zr1 O12 Zr1 114.8(3) 7_565 . ?
Zr4 O12 Zr1 116.26(18) . . ?
Zr4 O12 Zr1 116.26(18) . 7_565 ?
Zr3 O17 Zr1 115.6(2) . . ?
Zr2 O17 Zr3 115.8(2) . . ?
Zr2 O17 Zr1 119.0(2) . . ?
Zr2 O18 Zr1 101.75(19) . . ?
Zr2 O18 Zr1 101.75(19) . 7_565 ?
Zr1 O18 Zr1 99.4(3) . 7_565 ?
C8 O5 Zr3 132.7(5) . 2_564 ?
C1 O3 Zr2 132.4(6) . 6_557 ?
C8 O6 Zr1 135.7(5) . 2_564 ?
Zr3 O13 Zr3 117.1(3) . 7_565 ?
Zr4 O13 Zr3 114.7(2) . . ?
Zr4 O13 Zr3 114.7(2) . 7_565 ?
C29 O9 Zr1 135.4(6) . . ?
C1 O4 Zr3 134.9(5) . 6_557 ?
C22 O7 Zr4 132.5(5) . 1_554 ?
C22 O8 Zr3 134.9(5) . 1_554 ?
C15 O2 Zr1 133.9(5) . . ?
C3 C2 C1 120.7(8) . . ?
C7 C2 C1 121.6(7) . . ?
C7 C2 C3 117.6(7) . . ?
O5 C8 O6 124.5(7) . . ?
O5 C8 C9 120.0(7) . . ?
O6 C8 C9 115.5(7) . . ?
C14 C9 C8 119.8(7) . . ?
C10 C9 C8 121.3(7) . . ?
C10 C9 C14 118.9(7) . . ?
C28 C23 C22 120.6(8) . . ?
C28 C23 C24 117.5(7) . . ?
C24 C23 C22 121.9(8) . . ?
O3 C1 C2 116.7(8) . . ?
O4 C1 O3 124.6(8) . . ?
O4 C1 C2 118.5(7) . . ?
C18 C19 C20 115.5(7) . . ?
C18 C19 B1 122.4(7) . . ?
C20 C19 B1 121.3(7) . . ?
C6 C5 C4 114.6(7) . . ?
C6 C5 B1 124.1(7) . . ?
C4 C5 B1 121.2(7) . . ?
O7 C22 C23 118.4(8) . . ?
O8 C22 O7 124.9(7) . . ?
O8 C22 C23 116.6(8) . . ?
C5 C6 H6 118.4 . . ?
C5 C6 C7 123.2(8) . . ?
C7 C6 H6 118.4 . . ?
C25 C26 C27 117.0(7) . . ?
C25 C26 B1 124.3(7) . . ?
C27 C26 B1 118.5(7) . . ?
C13 C12 B1 119.7(6) . . ?
C11 C12 C13 114.2(7) . . ?
C11 C12 B1 126.1(7) . . ?
C9 C14 H14 120.1 . . ?
C13 C14 C9 119.8(7) . . ?
C13 C14 H14 120.1 . . ?
C12 C13 H13 118.5 . . ?
C14 C13 C12 123.0(7) . . ?
C14 C13 H13 118.5 . . ?
O9 C29 O9 123.1(10) . 7_565 ?
O9 C29 C30 118.4(5) 7_565 . ?
O9 C29 C30 118.4(5) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 120.9(8) . . ?
C4 C3 H3 119.5 . . ?
C17 C16 C15 121.2(8) . . ?
C21 C16 C17 118.2(8) . . ?
C21 C16 C15 120.5(8) . . ?
C31 N1 C33 124.5(14) . . ?
C31 N1 C32 116.1(13) . . ?
C32 N1 C33 119.4(13) . . ?
C23 C28 H28 119.3 . . ?
C23 C28 C27 121.4(8) . . ?
C27 C28 H28 119.3 . . ?
C26 C25 H25 119.4 . . ?
C26 C25 C24 121.2(8) . . ?
C24 C25 H25 119.4 . . ?
C23 C24 C25 121.7(8) . . ?
C23 C24 H24 119.2 . . ?
C25 C24 H24 119.2 . . ?
C26 C27 C28 121.0(8) . . ?
C26 C27 H27 119.5 . . ?
C28 C27 H27 119.5 . . ?
C5 C4 H4 118.5 . . ?
C3 C4 C5 122.9(7) . . ?
C3 C4 H4 118.5 . . ?
C9 C10 H10 119.7 . . ?
C9 C10 C11 120.6(7) . . ?
C11 C10 H10 119.7 . . ?
C2 C7 H7 119.8 . . ?
C6 C7 C2 120.4(7) . . ?
C6 C7 H7 119.8 . . ?
C12 C11 C10 123.5(7) . . ?
C12 C11 H11 118.3 . . ?
C10 C11 H11 118.3 . . ?
C29 C30 H30A 109.4 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C19 C18 H18 118.7 . . ?
C19 C18 C17 122.6(8) . . ?
C17 C18 H18 118.7 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.2(8) . . ?
C18 C17 H17 119.9 . . ?
C19 C20 H20 118.2 . . ?
C19 C20 C21 123.7(7) . . ?
C21 C20 H20 118.2 . . ?
C16 C21 C20 119.8(8) . . ?
C16 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
O2 C15 C16 119.4(8) . . ?
O1 C15 O2 121.2(8) . . ?
O1 C15 C16 119.4(8) . . ?
O20 C31 N1 127.9(16) . . ?
O20 C31 H31 116.0 . . ?
N1 C31 H31 116.0 . . ?
C19 B1 C26 106.8(6) . . ?
C5 B1 C19 109.7(6) . . ?
C5 B1 C26 109.5(6) . . ?
C5 B1 C12 110.2(7) . . ?
C12 B1 C19 110.7(6) . . ?
C12 B1 C26 109.8(6) . . ?
N1 C33 H33A 109.4 . . ?
N1 C33 H33B 109.3 . . ?
N1 C33 H33C 109.7 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N1 C32 H32A 109.4 . . ?
N1 C32 H32B 109.6 . . ?
N1 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 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
Zr3 O5 C8 O6 0.0(12) 2_564 . . . ?
Zr3 O5 C8 C9 179.2(5) 2_564 . . . ?
Zr3 O4 C1 O3 -10.5(12) 6_557 . . . ?
Zr3 O4 C1 C2 164.6(5) 6_557 . . . ?
Zr3 O8 C22 O7 -0.2(12) 1_554 . . . ?
Zr3 O8 C22 C23 176.3(4) 1_554 . . . ?
Zr2 O3 C1 O4 -0.6(11) 6_557 . . . ?
Zr2 O3 C1 C2 -175.9(4) 6_557 . . . ?
Zr1 O6 C8 O5 7.5(13) 2_564 . . . ?
Zr1 O6 C8 C9 -171.8(5) 2_564 . . . ?
Zr1 O9 C29 O9 -3.6(18) . . . 7_565 ?
Zr1 O9 C29 C30 175.5(7) . . . . ?
Zr1 O2 C15 O1 -76.0(11) . . . . ?
Zr1 O2 C15 C16 103.2(8) . . . . ?
Zr4 O7 C22 O8 -0.3(12) 1_554 . . . ?
Zr4 O7 C22 C23 -176.7(5) 1_554 . . . ?
O5 C8 C9 C14 6.2(12) . . . . ?
O5 C8 C9 C10 -173.3(8) . . . . ?
O6 C8 C9 C14 -174.4(7) . . . . ?
O6 C8 C9 C10 6.0(12) . . . . ?
C2 C3 C4 C5 -0.5(13) . . . . ?
C8 C9 C14 C13 -178.1(8) . . . . ?
C8 C9 C10 C11 177.3(8) . . . . ?
C9 C14 C13 C12 0.0(13) . . . . ?
C9 C10 C11 C12 1.8(14) . . . . ?
C23 C28 C27 C26 -4.3(12) . . . . ?
C1 C2 C3 C4 -175.1(7) . . . . ?
C1 C2 C7 C6 173.7(7) . . . . ?
C19 C18 C17 C16 2.6(14) . . . . ?
C19 C20 C21 C16 3.7(15) . . . . ?
C5 C6 C7 C2 3.6(12) . . . . ?
C22 C23 C28 C27 -175.1(7) . . . . ?
C22 C23 C24 C25 178.6(7) . . . . ?
C6 C5 C4 C3 -1.9(11) . . . . ?
C6 C5 B1 C19 -9.4(10) . . . . ?
C6 C5 B1 C26 107.6(8) . . . . ?
C6 C5 B1 C12 -131.5(7) . . . . ?
C26 C25 C24 C23 -2.9(12) . . . . ?
C14 C9 C10 C11 -2.3(13) . . . . ?
C13 C12 C11 C10 -0.3(13) . . . . ?
C13 C12 B1 C19 -80.2(9) . . . . ?
C13 C12 B1 C5 41.3(10) . . . . ?
C13 C12 B1 C26 162.0(7) . . . . ?
C3 C2 C1 O3 177.0(6) . . . . ?
C3 C2 C1 O4 1.4(10) . . . . ?
C3 C2 C7 C6 -5.9(11) . . . . ?
C28 C23 C22 O7 171.2(7) . . . . ?
C28 C23 C22 O8 -5.4(11) . . . . ?
C28 C23 C24 C25 0.2(11) . . . . ?
C25 C26 C27 C28 1.5(11) . . . . ?
C25 C26 B1 C19 126.4(8) . . . . ?
C25 C26 B1 C5 7.7(10) . . . . ?
C25 C26 B1 C12 -113.4(8) . . . . ?
C24 C23 C22 O7 -7.1(11) . . . . ?
C24 C23 C22 O8 176.2(7) . . . . ?
C24 C23 C28 C27 3.3(11) . . . . ?
C27 C26 C25 C24 2.0(11) . . . . ?
C27 C26 B1 C19 -48.4(9) . . . . ?
C27 C26 B1 C5 -167.1(7) . . . . ?
C27 C26 B1 C12 71.8(9) . . . . ?
C4 C5 C6 C7 0.4(11) . . . . ?
C4 C5 B1 C19 172.9(7) . . . . ?
C4 C5 B1 C26 -70.1(9) . . . . ?
C4 C5 B1 C12 50.8(9) . . . . ?
C10 C9 C14 C13 1.5(12) . . . . ?
C7 C2 C1 O3 -2.5(10) . . . . ?
C7 C2 C1 O4 -178.1(7) . . . . ?
C7 C2 C3 C4 4.4(11) . . . . ?
C11 C12 C13 C14 -0.6(12) . . . . ?
C11 C12 B1 C19 100.8(9) . . . . ?
C11 C12 B1 C5 -137.6(8) . . . . ?
C11 C12 B1 C26 -16.9(12) . . . . ?
C18 C19 C20 C21 -2.1(13) . . . . ?
C18 C19 B1 C5 -83.5(9) . . . . ?
C18 C19 B1 C26 157.9(7) . . . . ?
C18 C19 B1 C12 38.3(11) . . . . ?
C17 C16 C21 C20 -2.1(13) . . . . ?
C17 C16 C15 O2 23.4(12) . . . . ?
C17 C16 C15 O1 -157.5(8) . . . . ?
C20 C19 C18 C17 -1.1(13) . . . . ?
C20 C19 B1 C5 85.6(9) . . . . ?
C20 C19 B1 C26 -33.0(10) . . . . ?
C20 C19 B1 C12 -152.6(8) . . . . ?
C21 C16 C17 C18 -0.9(13) . . . . ?
C21 C16 C15 O2 -154.1(8) . . . . ?
C21 C16 C15 O1 25.0(13) . . . . ?
C15 C16 C17 C18 -178.5(8) . . . . ?
C15 C16 C21 C20 175.5(8) . . . . ?
B1 C19 C18 C17 168.6(8) . . . . ?
B1 C19 C20 C21 -171.9(8) . . . . ?
B1 C5 C6 C7 -177.4(7) . . . . ?
B1 C5 C4 C3 176.0(7) . . . . ?
B1 C26 C25 C24 -172.9(7) . . . . ?
B1 C26 C27 C28 176.7(7) . . . . ?
B1 C12 C13 C14 -179.6(8) . . . . ?
B1 C12 C11 C10 178.7(8) . . . . ?
C33 N1 C31 O20 180.000(4) . . . . ?
C32 N1 C31 O20 0.000(5) . . . . ?

_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 -0.350 -0.778 -0.204 7500.3 1305.1 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.608
_oxdiff_exptl_absorpt_empirical_full_min 0.622
