# Supplementary Information (SI) for Catalysis Science & Technology.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_ZrAla
_audit_block_doi                 10.5517/ccdc.csd.cc2jx6pc
_database_code_depnum_ccdc_archive 'CCDC 2350813'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/d4cy00969j 2024
loop_
_audit_author_name
_audit_author_address
'Oscar Castillo'
;University of the Basque Country
Spain
;
_audit_update_record             
;
2024-04-24 deposited with the CCDC.	2024-09-25 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT306_ZrAla               
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O4W Check
RESPONSE: This water molecule is for sure establishing hydrogen bond interactions with the water molecules located inside the pores of this compound. Unfortunately the latter are so highly disordered that it was impossible to provide a reasonable model for their placement inside the pores. Therefore, placing the hydrogen atoms of O4W would be with such great uncertainty that we have preferred not to locate them.
;
_vrf_PLAT975_ZrAla               
;
PROBLEM: Check Calcd Resid. Dens.  0.78Ang From O4W     .       1.83 eA-3
RESPONSE: This residual intensity could be attributed to both a dissorder of O4W atom between two positions or to the location of one of its hydrogen atoms. However, as the hydrogen bonding interactions of this molecule, that would clarify this question, imply the disordered and non located water  molecules inside the pores we have decided to do not go further in this detail of the crystal structure.
;
_vrf_PLAT975_ZrAla_2             
;
PROBLEM: Check Calcd Resid. Dens.  0.63Ang From O4W     .       1.16 eA-3
RESPONSE: This residual intensity could be attributed to both a dissorder of O4W atom between two positions or to the location of one of its hydrogen atoms. However, as the hydrogen bonding interactions of this molecule, that would clarify this question, imply the disordered and non located water  molecules inside the pores we have decided to do not go further in this detail of the crystal structure.
;
# Added during the CSD deposition process: Wednesday 24 April 2024 08:22 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/7

_chemical_name_systematic        
"bis[Octa(mu-L-alanine-kO:kO')tetra(mu3-3-hydroxido)tetra(mu3-oxido)Hexazirconium]dodecachloride-water (1/25)"
_chemical_formula_moiety         'C24 H76 Cl12 N8 O32 Zr6, 25(H2 O)'
_chemical_formula_sum            'C24 H126 Cl12 N8 O57 Zr6'
_chemical_formula_iupac          '[Zr6(C3H7NO2)8(OH)4(O)4(OH2)8]Cl12.25(H2O)'
_chemical_formula_weight         2412.04

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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           23
_space_group_name_H-M_alt        'I 2 2 2'
_space_group_name_Hall           'I 2 2'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x, -y, -z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'

_cell_length_a                   18.7285(2)
_cell_length_b                   15.04560(10)
_cell_length_c                   16.9428(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4774.17(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    17548
_cell_measurement_theta_min      3.518
_cell_measurement_theta_max      74.342

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_F_000             2452
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    9.117

_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.610
_exptl_absorpt_correction_T_max  0.769
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_reflns_number            17548
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_av_R_equivalents  0.0579
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.518
_diffrn_reflns_theta_max         74.342
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4797
_reflns_number_gt                4673
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.787
_reflns_Friedel_fraction_max     0.967
_reflns_Friedel_fraction_full    0.993

_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.
;

# SQUEEZE RESULTS (Version = 230920)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 0.000 -0.007 0.000 569 177 ' '
2 0.500 0.000 0.000 48 4 ' '
3 0.500 -0.040 0.500 569 177 ' '
4 0.000 0.500 0.500 48 4 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0906P)²+26.5807P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1956 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.026(12)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         4797
_refine_ls_number_parameters     199
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0515
_refine_ls_wR_factor_ref         0.1416
_refine_ls_wR_factor_gt          0.1402
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.63327(4) 0.500000 1.000000 0.0154(2) Uani 1 2 d S T P . .
Zr2 Zr 0.500000 0.66603(5) 1.000000 0.0149(2) Uani 1 2 d S T P . .
Zr3 Zr 0.500000 0.500000 0.85529(4) 0.0149(2) Uani 1 2 d S T P . .
O1H O 0.5777(3) 0.5965(4) 0.9210(3) 0.0162(11) Uani 1 1 d . . . . .
H1H H 0.608661 0.634982 0.887207 0.019 Uiso 1 1 calc R U . . .
O2 O 0.4428(3) 0.5711(4) 0.9383(3) 0.0150(11) Uani 1 1 d . . . . .
O1W O 0.7147(3) 0.6046(4) 0.9927(5) 0.0263(12) Uani 1 1 d . . . . .
H1WA H 0.736200 0.624580 0.952370 0.050 Uiso 1 1 d . . . . .
H1WB H 0.734510 0.628700 1.033290 0.050 Uiso 1 1 d . . . . .
O2W O 0.5837(3) 0.7692(4) 0.9920(5) 0.0281(13) Uani 1 1 d . . . . .
H2WA H 0.591120 0.804230 0.952700 0.050 Uiso 1 1 d . . . . .
H2WB H 0.609090 0.788130 1.029930 0.050 Uiso 1 1 d . . . . .
C11 C 0.6646(4) 0.4890(7) 0.8107(4) 0.0205(17) Uani 1 1 d . . . . .
C12 C 0.7190(4) 0.4744(7) 0.7443(5) 0.034(2) Uani 1 1 d . . . . .
H12 H 0.718159 0.527106 0.708327 0.040 Uiso 1 1 calc R U . . .
N13 N 0.7912(4) 0.4669(6) 0.7802(5) 0.042(2) Uani 1 1 d . . . . .
H13A H 0.801168 0.517339 0.807756 0.064 Uiso 1 1 calc R U . . .
H13B H 0.792290 0.419398 0.813408 0.064 Uiso 1 1 calc R U . . .
H13C H 0.824265 0.459441 0.741443 0.064 Uiso 1 1 calc R U . . .
C14 C 0.6994(6) 0.3932(9) 0.6980(9) 0.060(4) Uani 1 1 d . . . . .
H14A H 0.651655 0.400736 0.675421 0.090 Uiso 1 1 calc R U . . .
H14B H 0.734136 0.384383 0.655466 0.090 Uiso 1 1 calc R U . . .
H14C H 0.699701 0.341259 0.732967 0.090 Uiso 1 1 calc R U . . .
O18 O 0.6861(3) 0.4873(4) 0.8805(3) 0.0219(13) Uani 1 1 d . . . . .
O19 O 0.6008(2) 0.5008(6) 0.7883(3) 0.0237(10) Uani 1 1 d . . . . .
C21 C 0.4854(4) 0.7039(5) 0.8112(4) 0.0204(17) Uani 1 1 d . . . . .
C22 C 0.4689(5) 0.7695(6) 0.7444(5) 0.0281(18) Uani 1 1 d . . . . .
H22 H 0.422673 0.751657 0.719339 0.034 Uiso 1 1 calc R U . . .
N23 N 0.4607(5) 0.8598(5) 0.7769(5) 0.0316(17) Uani 1 1 d . . . . .
H23A H 0.425669 0.859755 0.814082 0.047 Uiso 1 1 calc R U . . .
H23B H 0.502574 0.877341 0.799178 0.047 Uiso 1 1 calc R U . . .
H23C H 0.448789 0.897999 0.737360 0.047 Uiso 1 1 calc R U . . .
C24 C 0.5272(8) 0.7664(8) 0.6816(6) 0.056(4) Uani 1 1 d . . . . .
H24A H 0.531388 0.705689 0.661088 0.084 Uiso 1 1 calc R U . . .
H24B H 0.514814 0.806847 0.638359 0.084 Uiso 1 1 calc R U . . .
H24C H 0.572737 0.784599 0.704932 0.084 Uiso 1 1 calc R U . . .
O28 O 0.4876(3) 0.7325(3) 0.8804(3) 0.0203(12) Uani 1 1 d . . . . .
O29 O 0.4942(4) 0.6242(3) 0.7888(3) 0.0198(10) Uani 1 1 d . . . . .
Cl1 Cl 0.81641(13) 0.65632(19) 0.85719(18) 0.0447(6) Uani 1 1 d . . . . .
Cl2 Cl 0.60749(14) 0.9094(2) 0.86037(16) 0.0464(6) Uani 1 1 d . . . . .
Cl3 Cl 0.6792(3) 0.8434(3) 1.1230(3) 0.0380(10) Uiso 0.5 1 d . . P . .
Cl4 Cl 0.4734(3) 1.0053(5) 0.6451(3) 0.0529(12) Uiso 0.5 1 d . . P A -1
O3W O 0.6564(4) 0.7025(5) 0.8239(4) 0.0413(17) Uani 1 1 d . . . . .
H3WA H 0.700768 0.692696 0.835103 0.062 Uiso 1 1 d . U . . .
H3WB H 0.647062 0.756279 0.837935 0.062 Uiso 1 1 d . U . . .
O4W O 0.7802(7) 0.7038(8) 1.1230(8) 0.082(3) Uiso 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 O2 2.065(6) 2_665 ?
Zr1 O2 2.065(6) 4_657 ?
Zr1 O1W 2.195(5) . ?
Zr1 O1W 2.195(5) 3_567 ?
Zr1 O1H 2.233(5) . ?
Zr1 O1H 2.233(5) 3_567 ?
Zr1 O18 2.261(5) 3_567 ?
Zr1 O18 2.261(5) . ?
Zr1 Zr3 3.4987(7) . ?
Zr1 Zr3 3.4987(7) 3_567 ?
Zr1 Zr2 3.5313(7) 2_665 ?
Zr1 Zr2 3.5313(7) . ?
Zr2 O2 2.070(5) . ?
Zr2 O2 2.070(5) 4_657 ?
Zr2 O2W 2.209(5) 4_657 ?
Zr2 O2W 2.209(5) . ?
Zr2 O1H 2.237(5) . ?
Zr2 O1H 2.237(5) 4_657 ?
Zr2 O28 2.271(5) . ?
Zr2 O28 2.271(5) 4_657 ?
Zr2 Zr3 3.5002(7) . ?
Zr2 Zr3 3.5002(7) 3_567 ?
Zr3 O2 2.066(5) . ?
Zr3 O2 2.066(5) 2_665 ?
Zr3 O29 2.185(5) 2_665 ?
Zr3 O29 2.185(5) . ?
Zr3 O19 2.204(4) 2_665 ?
Zr3 O19 2.204(4) . ?
Zr3 O1H 2.337(6) 2_665 ?
Zr3 O1H 2.337(6) . ?
O1H H1H 1.0000 . ?
O1W H1WA 0.8474 . ?
O1W H1WB 0.8618 . ?
O2W H2WA 0.8612 . ?
O2W H2WB 0.8487 . ?
C11 O18 1.249(9) . ?
C11 O19 1.266(9) . ?
C11 C12 1.533(10) . ?
C12 N13 1.487(12) . ?
C12 C14 1.498(14) . ?
C12 H12 1.0000 . ?
N13 H13A 0.9100 . ?
N13 H13B 0.9100 . ?
N13 H13C 0.9100 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C21 O28 1.249(9) . ?
C21 O29 1.270(10) . ?
C21 C22 1.534(10) . ?
C22 N23 1.474(12) . ?
C22 C24 1.525(14) . ?
C22 H22 1.0000 . ?
N23 H23A 0.9100 . ?
N23 H23B 0.9100 . ?
N23 H23C 0.9100 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
O3W H3WA 0.8653 . ?
O3W H3WB 0.8615 . ?

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
O2 Zr1 O2 92.8(3) 2_665 4_657 ?
O2 Zr1 O1W 145.2(2) 2_665 . ?
O2 Zr1 O1W 97.8(2) 4_657 . ?
O2 Zr1 O1W 97.8(2) 2_665 3_567 ?
O2 Zr1 O1W 145.2(2) 4_657 3_567 ?
O1W Zr1 O1W 92.0(3) . 3_567 ?
O2 Zr1 O1H 73.2(2) 2_665 . ?
O2 Zr1 O1H 69.2(2) 4_657 . ?
O1W Zr1 O1H 79.9(2) . . ?
O1W Zr1 O1H 145.5(2) 3_567 . ?
O2 Zr1 O1H 69.2(2) 2_665 3_567 ?
O2 Zr1 O1H 73.2(2) 4_657 3_567 ?
O1W Zr1 O1H 145.5(2) . 3_567 ?
O1W Zr1 O1H 79.9(2) 3_567 3_567 ?
O1H Zr1 O1H 124.4(3) . 3_567 ?
O2 Zr1 O18 143.0(2) 2_665 3_567 ?
O2 Zr1 O18 78.7(2) 4_657 3_567 ?
O1W Zr1 O18 71.7(2) . 3_567 ?
O1W Zr1 O18 72.9(3) 3_567 3_567 ?
O1H Zr1 O18 133.3(2) . 3_567 ?
O1H Zr1 O18 73.8(2) 3_567 3_567 ?
O2 Zr1 O18 78.7(2) 2_665 . ?
O2 Zr1 O18 143.0(2) 4_657 . ?
O1W Zr1 O18 72.9(3) . . ?
O1W Zr1 O18 71.7(2) 3_567 . ?
O1H Zr1 O18 73.8(2) . . ?
O1H Zr1 O18 133.3(2) 3_567 . ?
O18 Zr1 O18 128.1(3) 3_567 . ?
O2 Zr1 Zr3 32.13(15) 2_665 . ?
O2 Zr1 Zr3 82.13(16) 4_657 . ?
O1W Zr1 Zr3 117.12(18) . . ?
O1W Zr1 Zr3 122.36(19) 3_567 . ?
O1H Zr1 Zr3 41.14(15) . . ?
O1H Zr1 Zr3 95.02(14) 3_567 . ?
O18 Zr1 Zr3 159.95(14) 3_567 . ?
O18 Zr1 Zr3 71.61(14) . . ?
O2 Zr1 Zr3 82.13(16) 2_665 3_567 ?
O2 Zr1 Zr3 32.13(15) 4_657 3_567 ?
O1W Zr1 Zr3 122.36(19) . 3_567 ?
O1W Zr1 Zr3 117.12(18) 3_567 3_567 ?
O1H Zr1 Zr3 95.02(14) . 3_567 ?
O1H Zr1 Zr3 41.14(15) 3_567 3_567 ?
O18 Zr1 Zr3 71.61(14) 3_567 3_567 ?
O18 Zr1 Zr3 159.95(14) . 3_567 ?
Zr3 Zr1 Zr3 88.98(2) . 3_567 ?
O2 Zr1 Zr2 31.40(15) 2_665 2_665 ?
O2 Zr1 Zr2 83.04(16) 4_657 2_665 ?
O1W Zr1 Zr2 176.6(2) . 2_665 ?
O1W Zr1 Zr2 89.06(15) 3_567 2_665 ?
O1H Zr1 Zr2 97.48(16) . 2_665 ?
O1H Zr1 Zr2 37.85(14) 3_567 2_665 ?
O18 Zr1 Zr2 111.64(16) 3_567 2_665 ?
O18 Zr1 Zr2 104.44(16) . 2_665 ?
Zr3 Zr1 Zr2 59.719(11) . 2_665 ?
Zr3 Zr1 Zr2 59.719(11) 3_567 2_665 ?
O2 Zr1 Zr2 83.04(16) 2_665 . ?
O2 Zr1 Zr2 31.40(15) 4_657 . ?
O1W Zr1 Zr2 89.06(15) . . ?
O1W Zr1 Zr2 176.6(2) 3_567 . ?
O1H Zr1 Zr2 37.85(14) . . ?
O1H Zr1 Zr2 97.48(16) 3_567 . ?
O18 Zr1 Zr2 104.44(16) 3_567 . ?
O18 Zr1 Zr2 111.64(16) . . ?
Zr3 Zr1 Zr2 59.719(11) . . ?
Zr3 Zr1 Zr2 59.719(11) 3_567 . ?
Zr2 Zr1 Zr2 90.05(2) 2_665 . ?
O2 Zr2 O2 92.7(3) . 4_657 ?
O2 Zr2 O2W 98.6(2) . 4_657 ?
O2 Zr2 O2W 145.2(3) 4_657 4_657 ?
O2 Zr2 O2W 145.2(3) . . ?
O2 Zr2 O2W 98.5(2) 4_657 . ?
O2W Zr2 O2W 90.7(3) 4_657 . ?
O2 Zr2 O1H 73.2(2) . . ?
O2 Zr2 O1H 69.1(2) 4_657 . ?
O2W Zr2 O1H 145.7(2) 4_657 . ?
O2W Zr2 O1H 80.3(2) . . ?
O2 Zr2 O1H 69.1(2) . 4_657 ?
O2 Zr2 O1H 73.2(2) 4_657 4_657 ?
O2W Zr2 O1H 80.3(2) 4_657 4_657 ?
O2W Zr2 O1H 145.7(2) . 4_657 ?
O1H Zr2 O1H 124.2(3) . 4_657 ?
O2 Zr2 O28 78.5(2) . . ?
O2 Zr2 O28 143.9(2) 4_657 . ?
O2W Zr2 O28 70.9(3) 4_657 . ?
O2W Zr2 O28 73.1(2) . . ?
O1H Zr2 O28 74.8(2) . . ?
O1H Zr2 O28 132.4(2) 4_657 . ?
O2 Zr2 O28 143.9(2) . 4_657 ?
O2 Zr2 O28 78.5(2) 4_657 4_657 ?
O2W Zr2 O28 73.0(2) 4_657 4_657 ?
O2W Zr2 O28 70.9(3) . 4_657 ?
O1H Zr2 O28 132.4(2) . 4_657 ?
O1H Zr2 O28 74.8(2) 4_657 4_657 ?
O28 Zr2 O28 127.7(3) . 4_657 ?
O2 Zr2 Zr3 32.15(15) . . ?
O2 Zr2 Zr3 82.03(16) 4_657 . ?
O2W Zr2 Zr3 122.97(19) 4_657 . ?
O2W Zr2 Zr3 117.3(2) . . ?
O1H Zr2 Zr3 41.13(15) . . ?
O1H Zr2 Zr3 94.90(14) 4_657 . ?
O28 Zr2 Zr3 71.91(13) . . ?
O28 Zr2 Zr3 159.90(13) 4_657 . ?
O2 Zr2 Zr3 82.03(16) . 3_567 ?
O2 Zr2 Zr3 32.15(15) 4_657 3_567 ?
O2W Zr2 Zr3 117.3(2) 4_657 3_567 ?
O2W Zr2 Zr3 122.97(19) . 3_567 ?
O1H Zr2 Zr3 94.90(14) . 3_567 ?
O1H Zr2 Zr3 41.13(15) 4_657 3_567 ?
O28 Zr2 Zr3 159.90(13) . 3_567 ?
O28 Zr2 Zr3 71.91(13) 4_657 3_567 ?
Zr3 Zr2 Zr3 88.93(2) . 3_567 ?
O2 Zr2 Zr1 31.32(15) . 2_665 ?
O2 Zr2 Zr1 82.97(16) 4_657 2_665 ?
O2W Zr2 Zr1 89.76(16) 4_657 2_665 ?
O2W Zr2 Zr1 176.5(2) . 2_665 ?
O1H Zr2 Zr1 97.39(16) . 2_665 ?
O1H Zr2 Zr1 37.76(13) 4_657 2_665 ?
O28 Zr2 Zr1 103.85(13) . 2_665 ?
O28 Zr2 Zr1 112.56(14) 4_657 2_665 ?
Zr3 Zr2 Zr1 59.677(11) . 2_665 ?
Zr3 Zr2 Zr1 59.677(11) 3_567 2_665 ?
O2 Zr2 Zr1 82.97(16) . . ?
O2 Zr2 Zr1 31.32(15) 4_657 . ?
O2W Zr2 Zr1 176.5(2) 4_657 . ?
O2W Zr2 Zr1 89.76(16) . . ?
O1H Zr2 Zr1 37.76(13) . . ?
O1H Zr2 Zr1 97.39(16) 4_657 . ?
O28 Zr2 Zr1 112.56(14) . . ?
O28 Zr2 Zr1 103.86(13) 4_657 . ?
Zr3 Zr2 Zr1 59.677(11) . . ?
Zr3 Zr2 Zr1 59.677(11) 3_567 . ?
Zr1 Zr2 Zr1 89.95(2) 2_665 . ?
O2 Zr3 O2 94.2(3) . 2_665 ?
O2 Zr3 O29 145.0(2) . 2_665 ?
O2 Zr3 O29 83.3(2) 2_665 2_665 ?
O2 Zr3 O29 83.3(2) . . ?
O2 Zr3 O29 145.0(2) 2_665 . ?
O29 Zr3 O29 117.9(3) 2_665 . ?
O2 Zr3 O19 84.8(2) . 2_665 ?
O2 Zr3 O19 142.4(3) 2_665 2_665 ?
O29 Zr3 O19 76.9(3) 2_665 2_665 ?
O29 Zr3 O19 72.3(3) . 2_665 ?
O2 Zr3 O19 142.4(3) . . ?
O2 Zr3 O19 84.8(2) 2_665 . ?
O29 Zr3 O19 72.3(3) 2_665 . ?
O29 Zr3 O19 76.9(3) . . ?
O19 Zr3 O19 117.9(3) 2_665 . ?
O2 Zr3 O1H 71.0(2) . 2_665 ?
O2 Zr3 O1H 71.2(2) 2_665 2_665 ?
O29 Zr3 O1H 75.3(2) 2_665 2_665 ?
O29 Zr3 O1H 138.2(2) . 2_665 ?
O19 Zr3 O1H 73.1(2) 2_665 2_665 ?
O19 Zr3 O1H 141.4(3) . 2_665 ?
O2 Zr3 O1H 71.2(2) . . ?
O2 Zr3 O1H 71.0(2) 2_665 . ?
O29 Zr3 O1H 138.2(2) 2_665 . ?
O29 Zr3 O1H 75.3(2) . . ?
O19 Zr3 O1H 141.4(3) 2_665 . ?
O19 Zr3 O1H 73.1(2) . . ?
O1H Zr3 O1H 123.1(3) 2_665 . ?
O2 Zr3 Zr1 32.12(16) . 2_665 ?
O2 Zr3 Zr1 83.88(16) 2_665 2_665 ?
O29 Zr3 Zr1 113.41(16) 2_665 2_665 ?
O29 Zr3 Zr1 109.01(17) . 2_665 ?
O19 Zr3 Zr1 75.51(13) 2_665 2_665 ?
O19 Zr3 Zr1 166.53(13) . 2_665 ?
O1H Zr3 Zr1 38.95(13) 2_665 2_665 ?
O1H Zr3 Zr1 96.34(14) . 2_665 ?
O2 Zr3 Zr1 83.88(16) . . ?
O2 Zr3 Zr1 32.12(16) 2_665 . ?
O29 Zr3 Zr1 109.01(17) 2_665 . ?
O29 Zr3 Zr1 113.41(16) . . ?
O19 Zr3 Zr1 166.54(13) 2_665 . ?
O19 Zr3 Zr1 75.51(13) . . ?
O1H Zr3 Zr1 96.34(14) 2_665 . ?
O1H Zr3 Zr1 38.95(13) . . ?
Zr1 Zr3 Zr1 91.02(2) 2_665 . ?
O2 Zr3 Zr2 83.84(17) . 2_665 ?
O2 Zr3 Zr2 32.23(15) 2_665 2_665 ?
O29 Zr3 Zr2 75.58(12) 2_665 2_665 ?
O29 Zr3 Zr2 166.34(13) . 2_665 ?
O19 Zr3 Zr2 110.9(2) 2_665 2_665 ?
O19 Zr3 Zr2 111.39(18) . 2_665 ?
O1H Zr3 Zr2 39.03(13) 2_665 2_665 ?
O1H Zr3 Zr2 96.30(13) . 2_665 ?
Zr1 Zr3 Zr2 60.603(11) 2_665 2_665 ?
Zr1 Zr3 Zr2 60.604(11) . 2_665 ?
O2 Zr3 Zr2 32.23(15) . . ?
O2 Zr3 Zr2 83.84(16) 2_665 . ?
O29 Zr3 Zr2 166.34(13) 2_665 . ?
O29 Zr3 Zr2 75.58(12) . . ?
O19 Zr3 Zr2 111.39(18) 2_665 . ?
O19 Zr3 Zr2 110.9(2) . . ?
O1H Zr3 Zr2 96.30(13) 2_665 . ?
O1H Zr3 Zr2 39.03(13) . . ?
Zr1 Zr3 Zr2 60.604(11) 2_665 . ?
Zr1 Zr3 Zr2 60.604(11) . . ?
Zr2 Zr3 Zr2 91.07(2) 2_665 . ?
Zr1 O1H Zr2 104.4(2) . . ?
Zr1 O1H Zr3 99.9(2) . . ?
Zr2 O1H Zr3 99.8(2) . . ?
Zr1 O1H H1H 116.7 . . ?
Zr2 O1H H1H 116.7 . . ?
Zr3 O1H H1H 116.7 . . ?
Zr1 O2 Zr3 115.8(3) 2_665 . ?
Zr1 O2 Zr2 117.3(3) 2_665 . ?
Zr3 O2 Zr2 115.6(3) . . ?
Zr1 O1W H1WA 129.0 . . ?
Zr1 O1W H1WB 123.7 . . ?
H1WA O1W H1WB 106.9 . . ?
Zr2 O2W H2WA 126.3 . . ?
Zr2 O2W H2WB 126.0 . . ?
H2WA O2W H2WB 106.8 . . ?
O18 C11 O19 126.2(6) . . ?
O18 C11 C12 118.6(7) . . ?
O19 C11 C12 115.2(7) . . ?
N13 C12 C14 112.0(9) . . ?
N13 C12 C11 108.3(7) . . ?
C14 C12 C11 109.8(8) . . ?
N13 C12 H12 108.9 . . ?
C14 C12 H12 108.9 . . ?
C11 C12 H12 108.9 . . ?
C12 N13 H13A 109.5 . . ?
C12 N13 H13B 109.5 . . ?
H13A N13 H13B 109.5 . . ?
C12 N13 H13C 109.5 . . ?
H13A N13 H13C 109.5 . . ?
H13B N13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 O18 Zr1 134.9(5) . . ?
C11 O19 Zr3 130.7(4) . . ?
O28 C21 O29 127.0(7) . . ?
O28 C21 C22 118.6(7) . . ?
O29 C21 C22 114.3(7) . . ?
N23 C22 C24 111.3(8) . . ?
N23 C22 C21 109.7(7) . . ?
C24 C22 C21 110.6(8) . . ?
N23 C22 H22 108.4 . . ?
C24 C22 H22 108.4 . . ?
C21 C22 H22 108.4 . . ?
C22 N23 H23A 109.5 . . ?
C22 N23 H23B 109.5 . . ?
H23A N23 H23B 109.5 . . ?
C22 N23 H23C 109.5 . . ?
H23A N23 H23C 109.5 . . ?
H23B N23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 O28 Zr2 133.5(5) . . ?
C21 O29 Zr3 131.3(5) . . ?
H3WA O3W H3WB 107.1 . . ?

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
O18 C11 C12 N13 -4.0(12) . . . . ?
O19 C11 C12 N13 176.9(9) . . . . ?
O18 C11 C12 C14 118.6(11) . . . . ?
O19 C11 C12 C14 -60.6(13) . . . . ?
O19 C11 O18 Zr1 1.1(17) . . . . ?
C12 C11 O18 Zr1 -178.0(6) . . . . ?
O18 C11 O19 Zr3 -11.8(17) . . . . ?
C12 C11 O19 Zr3 167.3(6) . . . . ?
O28 C21 C22 N23 2.0(10) . . . . ?
O29 C21 C22 N23 -179.2(7) . . . . ?
O28 C21 C22 C24 125.1(9) . . . . ?
O29 C21 C22 C24 -56.1(11) . . . . ?
O29 C21 O28 Zr2 -4.6(12) . . . . ?
C22 C21 O28 Zr2 174.0(5) . . . . ?
O28 C21 O29 Zr3 10.8(13) . . . . ?
C22 C21 O29 Zr3 -167.8(6) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1H H1H O3W 1.00 1.73 2.724(9) 175.4 . yes
O1W H1WA Cl1 0.85 2.26 3.082(7) 165.4 . yes
O1W H1WB O4W 0.86 2.08 2.934(15) 171.8 . yes
O2W H2WA Cl2 0.86 2.25 3.102(7) 172.9 . yes
O2W H2WB Cl3 0.85 2.21 3.061(8) 176.1 . yes
N13 H13A Cl1 0.91 2.27 3.169(9) 169.3 . yes
N13 H13B O4W 0.91 2.16 3.055(16) 169.1 3_567 yes
N13 H13C Cl2 0.91 2.28 3.166(8) 166.1 8_646 yes
C22 H22 Cl1 1.00 2.75 3.516(9) 133.7 7_466 yes
N23 H23A Cl3 0.91 2.25 3.130(10) 163.4 4_657 yes
N23 H23B Cl2 0.91 2.27 3.181(9) 175.0 . yes
N23 H23C Cl4^a 0.91 2.29 3.136(10) 153.7 . yes
N23 H23C Cl4^a 0.91 2.59 3.260(10) 131.5 2_675 yes
C24 H24B Cl4^a 0.98 2.84 3.491(14) 124.8 2_675 yes
O3W H3WA Cl1 0.87 2.27 3.128(8) 174.9 . yes
O3W H3WB Cl2 0.86 2.45 3.303(9) 171.0 . yes
O1H H1H O3W 1.00 1.73 2.724(9) 175.4 . yes
O1W H1WA Cl1 0.85 2.26 3.082(7) 165.4 . yes
O1W H1WB O4W 0.86 2.08 2.934(15) 171.8 . yes
O2W H2WA Cl2 0.86 2.25 3.102(7) 172.9 . yes
O2W H2WB Cl3 0.85 2.21 3.061(8) 176.1 . yes
N13 H13A Cl1 0.91 2.27 3.169(9) 169.3 . yes
N13 H13B O4W 0.91 2.16 3.055(16) 169.1 3_567 yes
N13 H13C Cl2 0.91 2.28 3.166(8) 166.1 8_646 yes
C22 H22 Cl1 1.00 2.75 3.516(9) 133.7 7_466 yes
N23 H23A Cl3 0.91 2.25 3.130(10) 163.4 4_657 yes
N23 H23B Cl2 0.91 2.27 3.181(9) 175.0 . yes
N23 H23C Cl4^a 0.91 2.29 3.136(10) 153.7 . yes
N23 H23C Cl4^a 0.91 2.59 3.260(10) 131.5 2_675 yes
C24 H24B Cl4^a 0.98 2.84 3.491(14) 124.8 2_675 yes
O3W H3WA Cl1 0.87 2.27 3.128(8) 174.9 . yes
O3W H3WB Cl2 0.86 2.45 3.303(9) 171.0 . yes

_refine_diff_density_max         1.938
_refine_diff_density_min         -2.012
_refine_diff_density_rms         0.165



####################################################################### 
# 
# 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_ZrVal
_audit_block_doi                 10.5517/ccdc.csd.cc2jx6wk
_database_code_depnum_ccdc_archive 'CCDC 2350819'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/d4cy00969j 2024
loop_
_audit_author_name
_audit_author_address
'Oscar Castillo'
;University of the Basque Country
Spain
;
_audit_update_record             
;
2024-04-24 deposited with the CCDC.	2024-09-25 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT241_ZrVal               
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        C75 Check
RESPONSE: There is an unusually high disorder in this structure and the high Ueq is coming probably from an unmodelled disorder of this atom. Unfortunately, all our attemps to provide a suitable modelization of this disorder lead to chemically unrealistic dispositions of this atom.
;
_vrf_PLAT975_ZrVal               
;
PROBLEM: Check Calcd Resid. Dens.  0.95Ang From O2W     .       2.50 eA-3
RESPONSE: This is probably an artifact due to the high degree of desorder that this compound presents. Probably there should be somekind of unaccounted disorder but all our attempts to locate the source of this disorder remained unsuccesful. In any case this residual density peak is located at 1.67 A from Zr4 which seems to be chemically unrealistic.
;
_vrf_PLAT201_ZrVal               
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          1 Report
RESPONSE: This alert correspond to the above detailed C75 atom. Due to disorder related issues it was decided to keep it isotropically.
;
_vrf_PLAT220_ZrVal               
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        9.0 Ratio
RESPONSE: The great amount of disorder, not completely modeled, are the main sources for this high Ueq(max)/Ueq(min).
;
_vrf_PLAT306_ZrVal               
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......       O11W Check
RESPONSE: Due to the great disorder present in this compound, the crystallization water hydrogen atoms were not located.
;
_vrf_PLAT342_ZrVal               
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............      0.052 Ang.
RESPONSE: The data quality (R_equivalents   0.0788) and the great amount of disorder are the main sources for this low bond precision.
;
_vrf_PLAT420_ZrVal               
;
PROBLEM: D-H Bond Without Acceptor  O4H      --H4H      .     Please Check
RESPONSE: There is a potential hydrogen bonding interaction with O1W from an adjacent cluster but its interaction parameters lie in the limit to be considered as such (O-H...Ow: 136 degree: O...Ow: 3.5 A).
;
_vrf_PLAT430_ZrVal               
;
PROBLEM: Short Inter D...A Contact  O9W      ..O18      .       2.81 Ang.
RESPONSE: It probably corresponds to a hydrogen bond interaction but as the crystallization water molecule hydrogens have not been located, the program does not identifies it as such.
;
_vrf_PLAT915_ZrVal               
;
PROBLEM: No Flack x Check Done: Low Friedel Pair Coverage         15 %
RESPONSE: Due to the low symmetry of the crystal structure (P1) it is difficult to achieve a good Friedel Pair Coverage. However the classical  Flack method provides a value of  0.02(5) which agrees with the L chirality of the employed aminoacid.
;
_vrf_PLAT975_ZrVal_2             
;
PROBLEM: Check Calcd Resid. Dens.  0.92Ang From O12W    .       1.69 eA-3
RESPONSE: This is probably an artifact due to the high degree of desorder that this compound presents. Probably there should be somekind of unaccounted disorder but all our attempts to locate the source of this disorder remained unsuccesful. In any case this residual density peak is located at 1.67 A from Zr4 which seems to be chemically unrealistic.
;
_vrf_PLAT241_ZrVal_2             
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        O18 Check
RESPONSE: There is an unusually high disorder in this structure and the high Ueq is coming probably from an unmodelled disorder of this atom. Unfortunately, all our attemps to provide a suitable modelization of this disorder lead to chemically unrealistic dispositions of this atom.
;
# Added during the CSD deposition process: Wednesday 24 April 2024 08:22 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/7

_chemical_name_systematic        
"bis[octa(mu-L-tyrosine-kO:kO')tetra(mu3-3-hydroxido)tetra(mu3-oxido)Hexazirconium]dodecachloride-water (1/5)"
_chemical_formula_moiety         'C40 H108 N8 O32 Zr6, 12Cl, 5(H2O)'
_chemical_formula_sum            'C40 H118 Cl12 N8 O37 Zr6'
_chemical_formula_iupac          '[Zr6(C5H11NO2)8(OH)4(O)4(OH2)8]Cl12.5(H2O)'
_chemical_formula_weight         2276.17

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'
Cl Cl 0.3639 0.7018 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   12.0405(7)
_cell_length_b                   12.6719(7)
_cell_length_c                   15.9325(12)
_cell_angle_alpha                98.769(5)
_cell_angle_beta                 99.955(6)
_cell_angle_gamma                108.458(5)
_cell_volume                     2214.6(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    15811
_cell_measurement_theta_min      3.771
_cell_measurement_theta_max      72.584
_cell_measurement_wavelength     1.54184

_cell_special_details            
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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.
;

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_F_000             1144
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    9.617
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.781
_exptl_absorpt_correction_T_max  0.915
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Eos
_diffrn_detector_area_resol_mean 16.2439
_diffrn_reflns_number            15811
_diffrn_reflns_av_unetI/netI     0.1586
_diffrn_reflns_av_R_equivalents  0.0788
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.771
_diffrn_reflns_theta_max         72.584
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.561
_diffrn_reflns_point_group_measured_fraction_full 0.576
_reflns_number_total             9868
_reflns_number_gt                6502
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.150
_reflns_Friedel_fraction_max     0.146
_reflns_Friedel_fraction_full    0.156

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1223P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.02(5)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         9868
_refine_ls_number_parameters     1042
_refine_ls_number_restraints     231
_refine_ls_R_factor_all          0.1293
_refine_ls_R_factor_gt           0.0877
_refine_ls_wR_factor_ref         0.2538
_refine_ls_wR_factor_gt          0.2113
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.4130(6) 0.8991(7) 0.8713(5) 0.0372(5) Uani 1 1 d . . . . .
Zr2 Zr 0.7068(6) 0.9033(7) 0.8703(5) 0.0419(6) Uani 1 1 d . . . . .
Zr3 Zr 0.6596(6) 1.0943(7) 1.0315(5) 0.0361(5) Uani 1 1 d . . . . .
Zr4 Zr 0.8000(6) 1.1967(7) 0.8700(5) 0.0371(5) Uani 1 1 d . . . . .
Zr5 Zr 0.5527(6) 1.0003(7) 0.7097(5) 0.0386(6) Uani 1 1 d . . . . .
Zr6 Zr 0.5051(6) 1.1916(7) 0.8714(5) 0.0363(5) Uani 1 1 d . . . . .
O7 O 0.663(4) 1.193(4) 0.934(3) 0.058(10) Uani 0.65(3) 1 d . U P A 2
O2 O 0.543(8) 1.070(7) 0.958(6) 0.080(17) Uani 0.35(3) 1 d . U P A 1
O5 O 0.710(2) 1.0254(19) 0.7946(14) 0.026(5) Uani 0.65(3) 1 d . U P A 2
O8 O 0.754(3) 1.078(2) 0.9436(17) 0.002(6) Uani 0.35(3) 1 d . U P A 1
O6 O 0.628(3) 1.146(4) 0.804(2) 0.022(8) Uani 0.35(3) 1 d . U P A 1
O4H O 0.519(3) 0.841(3) 0.774(2) 0.046(8) Uani 0.65(3) 1 d . U P A 2
H4H H 0.485567 0.762101 0.736885 0.070 Uiso 0.65(3) 1 calc R U P A 2
O3H O 0.579(3) 0.910(3) 0.968(2) 0.015(8) Uani 0.35(3) 1 d . U P A 1
H3H H 0.569722 0.854013 1.007202 0.022 Uiso 0.35(3) 1 calc R U P A 1
O1 O 0.442(5) 1.025(4) 0.800(3) 0.060(12) Uani 0.65(3) 1 d . U P A 2
O1W O 0.5684(19) 1.3754(18) 0.8751(14) 0.039(4) Uani 1 1 d . U . . .
H1WA H 0.635090 1.402230 0.919880 0.059 Uiso 1 1 d . U . . .
H1WB H 0.601100 1.409920 0.837060 0.059 Uiso 1 1 d . U . . .
O2W O 0.844(2) 1.376(2) 0.8697(17) 0.046(5) Uani 1 1 d . U . . .
H2WA H 0.848410 1.418020 0.915820 0.069 Uiso 1 1 d . U . . .
H2WB H 0.846600 1.406630 0.830530 0.069 Uiso 1 1 d . U . . .
O3W O 0.987(2) 1.209(2) 0.8687(16) 0.043(5) Uani 1 1 d . U . . .
H3WA H 1.041190 1.235100 0.916700 0.065 Uiso 1 1 d . U . . .
H3WB H 1.026420 1.199710 0.830520 0.065 Uiso 1 1 d . U . . .
O4W O 0.896(2) 0.912(2) 0.8715(18) 0.050(6) Uani 1 1 d . U . . .
H4WA H 0.920760 0.887090 0.828500 0.075 Uiso 1 1 d . U . . .
H4WB H 0.941960 0.899680 0.915480 0.075 Uiso 1 1 d . U . . .
O5W O 0.640(3) 0.724(3) 0.878(2) 0.074(8) Uani 1 1 d . U . . .
H5WA H 0.667770 0.677460 0.913850 0.111 Uiso 1 1 d . U . . .
H5WB H 0.586180 0.673680 0.843530 0.111 Uiso 1 1 d . U . . .
O6W O 0.369(3) 0.721(3) 0.8740(19) 0.054(6) Uani 1 1 d . U . . .
H6WA H 0.306690 0.666450 0.857970 0.081 Uiso 1 1 d . U . . .
H6WB H 0.417830 0.695100 0.908150 0.081 Uiso 1 1 d . U . . .
O7W O 0.233(2) 0.898(2) 0.8743(18) 0.051(6) Uani 1 1 d . U . . .
H7WA H 0.201620 0.904950 0.919900 0.076 Uiso 1 1 d . U . . .
H7WB H 0.170430 0.878180 0.832350 0.076 Uiso 1 1 d . U . . .
O8W O 0.325(2) 1.198(2) 0.8721(16) 0.044(5) Uani 1 1 d . U . . .
H8WA H 0.276390 1.208090 0.831980 0.066 Uiso 1 1 d . U . . .
H8WB H 0.307960 1.224350 0.919130 0.066 Uiso 1 1 d . U . . .
O18 O 0.376(2) 0.884(3) 1.0099(17) 0.082(10) Uani 1 1 d . U . . .
O19 O 0.533(2) 1.015(2) 1.1066(13) 0.056(6) Uani 1 1 d . U . . .
C11 C 0.439(3) 0.924(3) 1.082(2) 0.043(5) Uani 1 1 d . U . . .
C12 C 0.366(3) 0.903(3) 1.155(2) 0.060(6) Uani 1 1 d . U . . .
H12 H 0.313435 0.950566 1.156958 0.072 Uiso 0.5 1 calc R U P B 1
H12A H 0.306773 0.943258 1.146065 0.072 Uiso 0.5 1 calc R U P C 2
N13 N 0.293(4) 0.783(3) 1.135(2) 0.067(9) Uani 1 1 d . U . . .
H13A H 0.299200 0.752360 1.082040 0.081 Uiso 1 1 d . U . . .
H13B H 0.224000 0.773270 1.140090 0.081 Uiso 1 1 d . U . . .
H13C H 0.331490 0.749290 1.173610 0.081 Uiso 1 1 d . U . . .
C14 C 0.469(5) 0.938(5) 1.251(3) 0.043(10) Uiso 0.5 1 d . . P D 1
H14 H 0.506844 1.023324 1.265377 0.052 Uiso 0.5 1 calc R U P D 1
C15A C 0.548(5) 0.913(5) 1.271(4) 0.051(11) Uiso 0.5 1 d . . P D 2
H15I H 0.586198 0.909837 1.221367 0.061 Uiso 0.25 1 calc R U P D 2
H15H H 0.605107 0.970283 1.321193 0.061 Uiso 0.25 1 calc R U P D 2
H15L H 0.525171 0.837826 1.286109 0.061 Uiso 0.25 1 calc R U P D 2
H15K H 0.558119 0.902127 1.331079 0.061 Uiso 0.25 1 calc R U P D 2
H15J H 0.539211 0.841681 1.231253 0.061 Uiso 0.25 1 calc R U P D 2
H15G H 0.619146 0.974138 1.266337 0.061 Uiso 0.25 1 calc R U P D 2
C15 C 0.575(10) 0.892(10) 1.256(8) 0.10(3) Uiso 0.5 1 d . . P D 1
H15D H 0.627087 0.919032 1.315647 0.125 Uiso 0.25 1 calc R U P D 1
H15E H 0.542647 0.808037 1.242263 0.125 Uiso 0.25 1 calc R U P D 1
H15B H 0.622175 0.918658 1.214578 0.125 Uiso 0.25 1 calc R U P D 1
H15F H 0.567519 0.844786 1.199345 0.125 Uiso 0.25 1 calc R U P D 1
H15C H 0.651959 0.955781 1.272729 0.125 Uiso 0.25 1 calc R U P D 1
H15A H 0.572431 0.845160 1.300414 0.125 Uiso 0.25 1 calc R U P D 1
C16 C 0.354(7) 0.905(7) 1.315(5) 0.060(16) Uiso 0.5 1 d . . P D 1
H16A H 0.297170 0.943974 1.300919 0.090 Uiso 0.25 1 calc R U P D 1
H16B H 0.310449 0.822339 1.301470 0.090 Uiso 0.25 1 calc R U P D 1
H16C H 0.393049 0.930627 1.377844 0.090 Uiso 0.25 1 calc R U P D 1
H16D H 0.369942 0.853986 1.352569 0.090 Uiso 0.25 1 calc R U P D 1
H16E H 0.356663 0.975621 1.352019 0.090 Uiso 0.25 1 calc R U P D 1
H16F H 0.274063 0.867333 1.275644 0.090 Uiso 0.25 1 calc R U P D 1
O28 O 0.7521(17) 0.997(2) 1.1041(16) 0.046(4) Uani 1 1 d . U . . .
O29 O 0.787(2) 0.880(3) 1.005(2) 0.060(6) Uani 1 1 d . U . . .
C21 C 0.790(3) 0.924(4) 1.081(3) 0.061(6) Uani 1 1 d . U . . .
C22 C 0.805(4) 0.837(4) 1.134(3) 0.035(8) Uiso 0.5 1 d . . P E 1
H22 H 0.724764 0.780502 1.133473 0.042 Uiso 0.5 1 calc R U P E 1
N23 N 0.883(5) 0.781(6) 1.111(4) 0.113(19) Uani 1 1 d . . . . .
H23A H 0.942600 0.793150 1.159650 0.135 Uiso 1 1 d . U . . .
H23B H 0.919930 0.813610 1.072070 0.135 Uiso 1 1 d . U . . .
H23C H 0.846600 0.708360 1.090690 0.135 Uiso 1 1 d . U . . .
C25 C 1.008(6) 0.980(5) 1.233(4) 0.055(12) Uiso 0.5 1 d . . P E 1
H25A H 1.012315 1.030760 1.191372 0.083 Uiso 0.25 1 calc R U P E 1
H25B H 1.051978 1.025911 1.291484 0.083 Uiso 0.25 1 calc R U P E 1
H25C H 1.044245 0.923922 1.215225 0.083 Uiso 0.25 1 calc R U P E 1
H25D H 1.060044 0.956302 1.274016 0.083 Uiso 0.25 1 calc R U P E 1
H25E H 1.020381 0.961151 1.173904 0.083 Uiso 0.25 1 calc R U P E 1
H25F H 1.028114 1.063140 1.250162 0.083 Uiso 0.25 1 calc R U P E 1
C24 C 0.874(5) 0.918(4) 1.233(3) 0.031(9) Uiso 0.5 1 d . . P E 1
H24 H 0.833889 0.973829 1.249562 0.037 Uiso 0.5 1 calc R U P E 1
C26 C 0.879(4) 0.844(4) 1.298(3) 0.037(8) Uiso 0.5 1 d . . P E 1
H26A H 0.796528 0.802049 1.301408 0.055 Uiso 0.25 1 calc R U P E 1
H26B H 0.917277 0.790450 1.279028 0.055 Uiso 0.25 1 calc R U P E 1
H26C H 0.925010 0.892439 1.355287 0.055 Uiso 0.25 1 calc R U P E 1
H26D H 0.962682 0.854577 1.322407 0.055 Uiso 0.25 1 calc R U P E 1
H26E H 0.841933 0.866175 1.344787 0.055 Uiso 0.25 1 calc R U P E 1
H26F H 0.834200 0.764186 1.268528 0.055 Uiso 0.25 1 calc R U P E 1
O38 O 0.918(2) 1.298(2) 1.0035(15) 0.042(4) Uani 1 1 d . U . . .
O39 O 0.833(2) 1.223(2) 1.1013(16) 0.041(4) Uani 1 1 d . U . . .
C31 C 0.921(2) 1.294(2) 1.0793(17) 0.030(3) Uani 1 1 d . U . . .
C32 C 1.034(2) 1.371(3) 1.157(2) 0.047(5) Uani 1 1 d . U . . .
H32A H 1.091838 1.329425 1.152362 0.056 Uiso 0.5 1 calc R U P F 2
H32 H 1.091234 1.330032 1.147294 0.056 Uiso 0.5 1 calc R U P G 1
N33 N 1.089(2) 1.469(2) 1.1324(18) 0.049(5) Uani 1 1 d . U . . .
H33A H 1.089360 1.452440 1.076420 0.059 Uiso 1 1 d . U . . .
H33B H 1.164660 1.497550 1.164680 0.059 Uiso 1 1 d . U . . .
H33C H 1.050520 1.515120 1.142620 0.059 Uiso 1 1 d . U . . .
C36 C 1.019(7) 1.271(7) 1.281(5) 0.072(16) Uiso 0.5 1 d . . P H 2
H36A H 1.075437 1.241254 1.257144 0.107 Uiso 0.25 1 calc R U P H 2
H36B H 1.047806 1.296882 1.344662 0.107 Uiso 0.25 1 calc R U P H 2
H36C H 0.939330 1.211083 1.266623 0.107 Uiso 0.25 1 calc R U P H 2
H36D H 0.966278 1.258225 1.321808 0.107 Uiso 0.25 1 calc R U P H 2
H36E H 0.993909 1.202598 1.234291 0.107 Uiso 0.25 1 calc R U P H 2
H36F H 1.102385 1.288396 1.312330 0.107 Uiso 0.25 1 calc R U P H 2
C34 C 1.011(8) 1.363(7) 1.245(5) 0.059(12) Uiso 0.5 1 d . . P H 2
H34 H 1.089730 1.421064 1.279665 0.071 Uiso 0.5 1 calc R U P H 2
C35 C 0.932(5) 1.433(5) 1.265(3) 0.036(9) Uiso 0.5 1 d . . P H 2
H35A H 0.916966 1.428269 1.323455 0.054 Uiso 0.25 1 calc R U P H 2
H35B H 0.973626 1.512840 1.264516 0.054 Uiso 0.25 1 calc R U P H 2
H35C H 0.855373 1.402515 1.221558 0.054 Uiso 0.25 1 calc R U P H 2
H35D H 0.913677 1.467480 1.216232 0.054 Uiso 0.25 1 calc R U P H 2
H35E H 0.857018 1.382910 1.275170 0.054 Uiso 0.25 1 calc R U P H 2
H35F H 0.975271 1.493235 1.318128 0.054 Uiso 0.25 1 calc R U P H 2
O48 O 0.618(2) 1.233(2) 1.1078(15) 0.047(4) Uani 1 1 d . U . . .
O49 O 0.5075(17) 1.2888(16) 1.0041(15) 0.036(4) Uani 1 1 d . U . . .
C41 C 0.556(3) 1.298(2) 1.081(2) 0.043(5) Uani 1 1 d . U . . .
C42 C 0.561(3) 1.386(2) 1.1513(18) 0.045(5) Uani 1 1 d . U . . .
H42 H 0.645079 1.442736 1.163959 0.054 Uiso 0.5 1 calc R U P I 1
H42A H 0.645961 1.439849 1.176734 0.054 Uiso 0.5 1 calc R U P J 2
N43 N 0.481(3) 1.447(3) 1.1153(18) 0.052(6) Uani 1 1 d . U . . .
H43A H 0.523050 1.503290 1.097600 0.062 Uiso 1 1 d . U . . .
H43B H 0.448440 1.468330 1.158150 0.062 Uiso 1 1 d . U . . .
H43C H 0.422310 1.395550 1.072060 0.062 Uiso 1 1 d . U . . .
C44 C 0.546(4) 1.356(3) 1.238(2) 0.031(7) Uiso 0.5 1 d . . P K 1
H44 H 0.530654 1.422231 1.270404 0.037 Uiso 0.5 1 calc R U P K 1
C45 C 0.379(7) 1.250(6) 1.200(5) 0.065(14) Uiso 0.5 1 d . . P K 2
H45A H 0.371974 1.210960 1.139827 0.097 Uiso 0.25 1 calc R U P K 2
H45B H 0.374621 1.195616 1.237926 0.097 Uiso 0.25 1 calc R U P K 2
H45C H 0.312072 1.278398 1.200391 0.097 Uiso 0.25 1 calc R U P K 2
H45D H 0.333804 1.245689 1.245603 0.097 Uiso 0.25 1 calc R U P K 2
H45E H 0.331157 1.261033 1.147503 0.097 Uiso 0.25 1 calc R U P K 2
H45F H 0.393705 1.178251 1.185039 0.097 Uiso 0.25 1 calc R U P K 2
C46 C 0.610(4) 1.325(4) 1.302(3) 0.040(8) Uiso 0.5 1 d . . P K 1
H46A H 0.692597 1.380487 1.320826 0.059 Uiso 0.25 1 calc R U P K 1
H46B H 0.572322 1.322039 1.351522 0.059 Uiso 0.25 1 calc R U P K 1
H46C H 0.612424 1.249320 1.279181 0.059 Uiso 0.25 1 calc R U P K 1
H46D H 0.558966 1.254077 1.313526 0.059 Uiso 0.25 1 calc R U P K 1
H46E H 0.679240 1.312525 1.282830 0.059 Uiso 0.25 1 calc R U P K 1
H46F H 0.639138 1.385244 1.355172 0.059 Uiso 0.25 1 calc R U P K 1
O58 O 0.414(3) 1.208(2) 0.7399(15) 0.053(6) Uani 1 1 d . U . . .
O59 O 0.447(2) 1.080(2) 0.6357(15) 0.047(5) Uani 1 1 d . U . . .
C51 C 0.410(4) 1.167(4) 0.665(2) 0.060(7) Uani 1 1 d . U . . .
C52 C 0.333(4) 1.203(3) 0.593(2) 0.062(7) Uani 1 1 d . U . . .
H52 H 0.247516 1.150632 0.578405 0.074 Uiso 0.5 1 calc R U P L 1
H52A H 0.250742 1.160194 0.598525 0.074 Uiso 0.5 1 calc R U P M 2
N53 N 0.339(3) 1.318(3) 0.6263(19) 0.051(5) Uani 1 1 d . U . . .
H53A H 0.289890 1.336800 0.589160 0.061 Uiso 1 1 d . U . . .
H53B H 0.414910 1.366620 0.634590 0.061 Uiso 1 1 d . U . . .
H53C H 0.319030 1.321820 0.677940 0.061 Uiso 1 1 d . U . . .
C54 C 0.381(5) 1.201(4) 0.507(3) 0.038(9) Uiso 0.5 1 d . . P N 1
H54 H 0.360464 1.120878 0.472980 0.046 Uiso 0.5 1 calc R U P N 1
C56 C 0.516(6) 1.277(6) 0.514(4) 0.061(13) Uiso 0.5 1 d . . P N 1
H56A H 0.533454 1.267570 0.455923 0.091 Uiso 0.25 1 calc R U P N 1
H56B H 0.526663 1.357648 0.535225 0.091 Uiso 0.25 1 calc R U P N 1
H56C H 0.570080 1.254812 0.554307 0.091 Uiso 0.25 1 calc R U P N 1
H56D H 0.553344 1.319117 0.574380 0.091 Uiso 0.25 1 calc R U P N 1
H56E H 0.560135 1.229039 0.495078 0.091 Uiso 0.25 1 calc R U P N 1
H56F H 0.516718 1.331875 0.475996 0.091 Uiso 0.25 1 calc R U P N 1
C55 C 0.311(19) 1.285(18) 0.444(14) 0.19(8) Uiso 0.5 1 d . . P N 1
H55A H 0.337090 1.286587 0.388756 0.281 Uiso 0.25 1 calc R U P N 1
H55B H 0.222974 1.249474 0.430740 0.281 Uiso 0.25 1 calc R U P N 1
H55C H 0.335812 1.362962 0.478123 0.281 Uiso 0.25 1 calc R U P N 1
H55D H 0.260160 1.312761 0.476323 0.281 Uiso 0.25 1 calc R U P N 1
H55E H 0.374277 1.349875 0.434339 0.281 Uiso 0.25 1 calc R U P N 1
H55F H 0.261439 1.236387 0.386956 0.281 Uiso 0.25 1 calc R U P N 1
O68 O 0.8305(19) 1.2187(17) 0.7364(12) 0.036(3) Uani 1 1 d . U . . .
O69 O 0.6731(18) 1.099(2) 0.6378(16) 0.039(4) Uani 1 1 d . U . . .
C61 C 0.773(4) 1.172(3) 0.657(2) 0.058(9) Uani 1 1 d . U . . .
C62 C 0.817(2) 1.235(2) 0.5865(15) 0.042(4) Uani 1 1 d . U . . .
H62 H 0.763239 1.278699 0.571613 0.051 Uiso 1 1 calc R U . . .
N63 N 0.936(3) 1.316(3) 0.626(2) 0.059(8) Uani 1 1 d . U . . .
H63A H 0.968360 1.348350 0.586340 0.071 Uiso 1 1 d . U . . .
H63B H 0.984710 1.276690 0.647000 0.071 Uiso 1 1 d . U . . .
H63C H 0.937140 1.366340 0.670170 0.071 Uiso 1 1 d . U . . .
C64 C 0.800(4) 1.146(4) 0.503(2) 0.067(7) Uani 1 1 d . U . . .
H64 H 0.713408 1.094712 0.486955 0.081 Uiso 1 1 calc R U . . .
C65 C 0.818(4) 1.210(5) 0.429(2) 0.122(15) Uani 1 1 d . U . . .
H65A H 0.766078 1.256297 0.425640 0.183 Uiso 0.5 1 calc R U P . .
H65B H 0.902083 1.259534 0.439833 0.183 Uiso 0.5 1 calc R U P . .
H65C H 0.795836 1.154675 0.372811 0.183 Uiso 0.5 1 calc R U P . .
H65D H 0.876587 1.190707 0.399882 0.183 Uiso 0.5 1 calc R U P . .
H65E H 0.740581 1.187470 0.385690 0.183 Uiso 0.5 1 calc R U P . .
H65F H 0.846828 1.292328 0.452712 0.183 Uiso 0.5 1 calc R U P . .
C66 C 0.868(4) 1.077(4) 0.514(4) 0.102(11) Uani 1 1 d . U . . .
H66A H 0.851077 1.039640 0.561999 0.153 Uiso 0.5 1 calc R U P . .
H66B H 0.847854 1.018273 0.459842 0.153 Uiso 0.5 1 calc R U P . .
H66C H 0.954101 1.123131 0.526864 0.153 Uiso 0.5 1 calc R U P . .
H66D H 0.917611 1.081056 0.470471 0.153 Uiso 0.5 1 calc R U P . .
H66E H 0.920834 1.102423 0.572628 0.153 Uiso 0.5 1 calc R U P . .
H66F H 0.814587 0.997565 0.505606 0.153 Uiso 0.5 1 calc R U P . .
O79 O 0.610(2) 0.872(2) 0.6392(17) 0.046(4) Uani 1 1 d . U . . .
C71 C 0.660(4) 0.813(3) 0.661(3) 0.057(7) Uani 1 1 d . U . . .
C72 C 0.685(3) 0.726(3) 0.588(2) 0.074(8) Uani 1 1 d D U . . .
H72 H 0.755599 0.774248 0.569184 0.089 Uiso 0.5 1 calc R U P O 1
H72A H 0.763072 0.777230 0.580056 0.089 Uiso 0.5 1 calc R U P P 2
N73 N 0.726(4) 0.644(3) 0.623(3) 0.081(11) Uani 1 1 d . U . . .
H73A H 0.750580 0.601600 0.583910 0.097 Uiso 1 1 d . U . . .
H73B H 0.664340 0.593600 0.638350 0.097 Uiso 1 1 d . U . . .
H73C H 0.786850 0.674550 0.670940 0.097 Uiso 1 1 d . U . . .
C74 C 0.597(3) 0.675(3) 0.511(3) 0.073(19) Uiso 0.5 1 d D . P Q 1
H74 H 0.566867 0.731012 0.485471 0.088 Uiso 0.5 1 calc R U P Q 1
C76 C 0.495(3) 0.577(4) 0.528(3) 0.09(2) Uiso 0.5 1 d D . P Q 1
H76A H 0.431688 0.540588 0.473449 0.131 Uiso 0.25 1 calc R U P Q 1
H76B H 0.526866 0.519877 0.546557 0.131 Uiso 0.25 1 calc R U P Q 1
H76C H 0.460084 0.606370 0.573106 0.131 Uiso 0.25 1 calc R U P Q 1
H76D H 0.514071 0.570635 0.588625 0.131 Uiso 0.25 1 calc R U P Q 1
H76E H 0.418892 0.591346 0.515517 0.131 Uiso 0.25 1 calc R U P Q 1
H76F H 0.485675 0.504854 0.488969 0.131 Uiso 0.25 1 calc R U P Q 1
C75 C 0.642(3) 0.605(4) 0.447(2) 0.27(7) Uiso 1 1 d D . . . .
H75E H 0.579384 0.568862 0.392783 0.320 Uiso 0.25 1 calc R U P Q 1
H75F H 0.714575 0.655106 0.434101 0.320 Uiso 0.25 1 calc R U P Q 1
H75A H 0.661287 0.545620 0.473149 0.320 Uiso 0.25 1 calc R U P Q 1
H75C H 0.724114 0.610864 0.473906 0.320 Uiso 0.25 1 calc R U P Q 1
H75B H 0.588922 0.524619 0.432587 0.320 Uiso 0.25 1 calc R U P Q 1
H75D H 0.642210 0.634105 0.393540 0.320 Uiso 0.25 1 calc R U P Q 1
H75K H 0.720196 0.638503 0.433258 0.320 Uiso 0.25 1 calc R U P Q 2
H75L H 0.648704 0.553873 0.486638 0.320 Uiso 0.25 1 calc R U P Q 2
H75I H 0.581544 0.561168 0.392985 0.320 Uiso 0.25 1 calc R U P Q 2
H75G H 0.580099 0.530526 0.441996 0.320 Uiso 0.25 1 calc R U P Q 2
H75J H 0.651592 0.615156 0.388616 0.320 Uiso 0.25 1 calc R U P Q 2
H75H H 0.718752 0.607862 0.482268 0.320 Uiso 0.25 1 calc R U P Q 2
O88 O 0.286(2) 0.805(2) 0.7369(16) 0.053(6) Uani 1 1 d . U . . .
O89 O 0.387(2) 0.867(3) 0.6355(14) 0.051(6) Uani 1 1 d . U . . .
C81 C 0.308(3) 0.806(4) 0.659(2) 0.059(8) Uani 1 1 d . U . . .
C82 C 0.209(3) 0.712(5) 0.592(2) 0.093(17) Uani 1 1 d . U . . .
H82 H 0.244897 0.658648 0.564270 0.112 Uiso 0.5 1 calc R U P R 1
H82A H 0.251342 0.655937 0.591809 0.112 Uiso 0.5 1 calc R U P S 2
N83 N 0.107(3) 0.645(3) 0.6255(18) 0.057(7) Uani 1 1 d . U . . .
H83A H 0.080630 0.568840 0.599990 0.069 Uiso 1 1 d . U . . .
H83B H 0.045210 0.668400 0.614400 0.069 Uiso 1 1 d . U . . .
H83C H 0.129730 0.651190 0.683190 0.069 Uiso 1 1 d . U . . .
C84 C 0.135(7) 0.759(8) 0.509(5) 0.067(16) Uiso 0.5 1 d . . P T 1
H84 H 0.059066 0.696930 0.474082 0.080 Uiso 0.5 1 calc R U P T 1
C86 C 0.108(8) 0.875(8) 0.555(6) 0.08(2) Uiso 0.5 1 d . . P T 1
H86A H 0.049859 0.852746 0.590872 0.125 Uiso 0.25 1 calc R U P T 1
H86B H 0.183690 0.931793 0.592123 0.125 Uiso 0.25 1 calc R U P T 1
H86C H 0.075838 0.907854 0.509139 0.125 Uiso 0.25 1 calc R U P T 1
H86D H 0.156399 0.942183 0.537217 0.125 Uiso 0.25 1 calc R U P T 1
H86E H 0.022568 0.863136 0.535966 0.125 Uiso 0.25 1 calc R U P T 1
H86F H 0.130420 0.887074 0.618950 0.125 Uiso 0.25 1 calc R U P T 1
Cl11 Cl -0.1611(18) 0.4985(15) 0.5198(14) 0.043(4) Uani 0.5 1 d . . P U 2
Cl15 Cl 0.1731(18) 1.4344(19) 0.5516(13) 0.047(4) Uani 0.5 1 d . . P V 1
Cl18 Cl 1.0737(10) 1.7071(12) 1.2164(9) 0.058(2) Uani 1 1 d . . . . .
Cl6 Cl 1.0858(14) 0.8914(19) 1.0127(11) 0.039(3) Uani 0.5 1 d . . P W 1
Cl10 Cl -0.0041(16) 0.8129(18) 0.7272(13) 0.040(4) Uani 0.5 1 d . . P X 2
Cl2 Cl 0.6206(13) 0.4943(13) 0.7208(9) 0.053(3) Uani 0.5 1 d . . P Y 2
Cl1 Cl 0.6398(19) 0.3946(15) 0.6964(12) 0.073(4) Uani 0.5 1 d . . P Z 1
Cl17 Cl 0.2234(15) 1.317(2) 1.0013(15) 0.054(6) Uani 0.5 1 d . . P A 2
Cl7 Cl 0.3691(11) 0.5936(13) 1.2200(9) 0.068(3) Uani 1 1 d . . . . .
C74A C 0.604(3) 0.700(3) 0.491(3) 0.047(10) Uiso 0.5 1 d D . P Q 2
H74A H 0.606233 0.765737 0.462755 0.057 Uiso 0.5 1 calc R U P Q 2
C76A C 0.4829(17) 0.626(4) 0.505(2) 0.053(11) Uiso 0.5 1 d D . P Q 2
H76G H 0.445286 0.674728 0.533580 0.080 Uiso 0.25 1 calc R U P Q 2
H76H H 0.429624 0.581184 0.448424 0.080 Uiso 0.25 1 calc R U P Q 2
H76I H 0.496784 0.573889 0.542077 0.080 Uiso 0.25 1 calc R U P Q 2
H76J H 0.469177 0.545140 0.482474 0.080 Uiso 0.25 1 calc R U P Q 2
H76K H 0.484839 0.638683 0.567630 0.080 Uiso 0.25 1 calc R U P Q 2
H76L H 0.417679 0.645978 0.473977 0.080 Uiso 0.25 1 calc R U P Q 2
C55A C 0.271(6) 1.207(6) 0.435(4) 0.057(12) Uiso 0.5 1 d . . P N 2
H55G H 0.273764 1.159881 0.381520 0.085 Uiso 0.25 1 calc R U P N 2
H55H H 0.186945 1.199924 0.434100 0.085 Uiso 0.25 1 calc R U P N 2
H55I H 0.318834 1.286985 0.439473 0.085 Uiso 0.25 1 calc R U P N 2
H55J H 0.245931 1.271312 0.455209 0.085 Uiso 0.25 1 calc R U P N 2
H55K H 0.332751 1.231270 0.402629 0.085 Uiso 0.25 1 calc R U P N 2
H55L H 0.200861 1.144209 0.397256 0.085 Uiso 0.25 1 calc R U P N 2
C54A C 0.317(10) 1.170(10) 0.508(7) 0.09(3) Uiso 0.5 1 d . . P N 2
H54A H 0.288746 1.085062 0.492706 0.105 Uiso 0.5 1 calc R U P N 2
C56A C 0.460(5) 1.222(5) 0.489(3) 0.050(10) Uiso 0.5 1 d . . P N 2
H56G H 0.455161 1.200447 0.426325 0.075 Uiso 0.25 1 calc R U P N 2
H56H H 0.492390 1.305409 0.508143 0.075 Uiso 0.25 1 calc R U P N 2
H56I H 0.512709 1.189679 0.521572 0.075 Uiso 0.25 1 calc R U P N 2
H56J H 0.518345 1.263242 0.544369 0.075 Uiso 0.25 1 calc R U P N 2
H56K H 0.481116 1.158281 0.462551 0.075 Uiso 0.25 1 calc R U P N 2
H56L H 0.460798 1.274011 0.449122 0.075 Uiso 0.25 1 calc R U P N 2
C85A C 0.094(11) 0.645(10) 0.431(8) 0.11(3) Uiso 0.5 1 d . . P T 2
H85A H 0.105585 0.659576 0.374054 0.164 Uiso 0.25 1 calc R U P T 2
H85B H 0.079410 0.564805 0.431135 0.164 Uiso 0.25 1 calc R U P T 2
H85C H 0.024527 0.664300 0.443266 0.164 Uiso 0.25 1 calc R U P T 2
H85D H 0.034097 0.599545 0.458249 0.164 Uiso 0.25 1 calc R U P T 2
H85E H 0.060271 0.694315 0.401168 0.164 Uiso 0.25 1 calc R U P T 2
H85F H 0.115155 0.594820 0.389038 0.164 Uiso 0.25 1 calc R U P T 2
C84A C 0.201(5) 0.716(4) 0.498(3) 0.031(9) Uiso 0.5 1 d . . P T 2
H84A H 0.278827 0.742695 0.479912 0.037 Uiso 0.5 1 calc R U P T 2
C86A C 0.133(5) 0.805(6) 0.512(4) 0.051(11) Uiso 0.5 1 d . . P T 2
H86G H 0.184387 0.871859 0.558271 0.076 Uiso 0.25 1 calc R U P T 2
H86H H 0.114281 0.829500 0.457478 0.076 Uiso 0.25 1 calc R U P T 2
H86I H 0.057625 0.768668 0.528986 0.076 Uiso 0.25 1 calc R U P T 2
H86J H 0.053142 0.774825 0.471552 0.076 Uiso 0.25 1 calc R U P T 2
H86K H 0.123247 0.817184 0.572345 0.076 Uiso 0.25 1 calc R U P T 2
H86L H 0.179903 0.878016 0.500837 0.076 Uiso 0.25 1 calc R U P T 2
C22A C 0.861(5) 0.902(4) 1.169(3) 0.040(10) Uiso 0.5 1 d . . P E 2
H22A H 0.799041 0.872554 1.202582 0.048 Uiso 0.5 1 calc R U P E 2
C24A C 0.964(5) 1.000(5) 1.232(4) 0.051(11) Uiso 0.5 1 d . . P E 2
H24A H 0.927287 1.057726 1.249669 0.062 Uiso 0.5 1 calc R U P E 2
C25A C 1.063(5) 1.061(5) 1.191(4) 0.052(10) Uiso 0.5 1 d . . P E 2
H25G H 1.027110 1.081570 1.139203 0.078 Uiso 0.25 1 calc R U P E 2
H25H H 1.118708 1.129591 1.233342 0.078 Uiso 0.25 1 calc R U P E 2
H25I H 1.106065 1.010087 1.174781 0.078 Uiso 0.25 1 calc R U P E 2
H25J H 1.140812 1.065929 1.225681 0.078 Uiso 0.25 1 calc R U P E 2
H25K H 1.049214 1.017908 1.131542 0.078 Uiso 0.25 1 calc R U P E 2
H25L H 1.061857 1.137412 1.190103 0.078 Uiso 0.25 1 calc R U P E 2
C26A C 0.989(6) 0.956(6) 1.314(4) 0.060(12) Uiso 0.5 1 d . . P E 2
H26G H 0.913242 0.919642 1.329282 0.090 Uiso 0.25 1 calc R U P E 2
H26H H 1.029115 0.900802 1.303010 0.090 Uiso 0.25 1 calc R U P E 2
H26I H 1.041758 1.020306 1.361572 0.090 Uiso 0.25 1 calc R U P E 2
H26J H 1.076169 0.974192 1.333295 0.090 Uiso 0.25 1 calc R U P E 2
H26K H 0.960295 0.993031 1.359566 0.090 Uiso 0.25 1 calc R U P E 2
H26L H 0.947652 0.873527 1.301004 0.090 Uiso 0.25 1 calc R U P E 2
O7H O 0.689(4) 1.233(5) 0.960(3) 0.027(9) Uani 0.35(3) 1 d . U P A 1
H7H H 0.722975 1.311030 0.998200 0.041 Uiso 0.35(3) 1 calc R U P A 1
O8H O 0.804(4) 1.070(4) 0.949(3) 0.054(9) Uani 0.65(3) 1 d . U P A 2
H8H H 0.885658 1.081051 0.984564 0.081 Uiso 0.65(3) 1 calc R U P A 2
O5H O 0.758(3) 1.024(3) 0.788(2) 0.016(8) Uani 0.35(3) 1 d . U P A 1
H5H H 0.816103 1.014174 0.751605 0.024 Uiso 0.35(3) 1 calc R U P A 1
O6H O 0.625(3) 1.190(3) 0.779(2) 0.036(7) Uani 0.65(3) 1 d . U P A 2
H6H H 0.632383 1.246426 0.741273 0.054 Uiso 0.65(3) 1 calc R U P A 2
O1H O 0.406(4) 1.019(4) 0.787(3) 0.015(8) Uani 0.35(3) 1 d . U P A 1
H1H H 0.324967 1.007383 0.751082 0.022 Uiso 0.35(3) 1 calc R U P A 1
O4 O 0.546(4) 0.903(4) 0.806(3) 0.017(8) Uani 0.35(3) 1 d . U P A 1
O2H O 0.467(4) 1.061(3) 0.947(2) 0.051(8) Uani 0.65(3) 1 d . U P A 2
H2H H 0.409072 1.069159 0.983718 0.076 Uiso 0.65(3) 1 calc R U P A 2
O3 O 0.588(3) 0.928(3) 0.932(2) 0.047(7) Uani 0.65(3) 1 d . U P A 2
Cl12 Cl -0.1460(18) 0.533(2) 0.4926(15) 0.066(5) Uani 0.5 1 d . . P B 1
Cl16 Cl 0.210(3) 1.271(3) 1.023(2) 0.071(8) Uani 0.5 1 d . . P C 1
Cl13 Cl 0.1244(11) 1.2093(14) 0.7265(8) 0.066(3) Uani 1 1 d . . . . .
C46A C 0.578(4) 1.448(4) 1.310(3) 0.036(7) Uiso 0.5 1 d . . P K 2
H46G H 0.651808 1.488375 1.293615 0.053 Uiso 0.25 1 calc R U P K 2
H46H H 0.535566 1.500363 1.323920 0.053 Uiso 0.25 1 calc R U P K 2
H46I H 0.598114 1.417580 1.361456 0.053 Uiso 0.25 1 calc R U P K 2
H46J H 0.538517 1.449170 1.359046 0.053 Uiso 0.25 1 calc R U P K 2
H46K H 0.654760 1.437183 1.328740 0.053 Uiso 0.25 1 calc R U P K 2
H46L H 0.592211 1.519965 1.291205 0.053 Uiso 0.25 1 calc R U P K 2
C45A C 0.434(6) 1.261(5) 1.225(4) 0.055(11) Uiso 0.5 1 d . . P K 1
H45G H 0.372763 1.267756 1.179520 0.083 Uiso 0.25 1 calc R U P K 1
H45H H 0.447415 1.189215 1.207546 0.083 Uiso 0.25 1 calc R U P K 1
H45I H 0.407313 1.261935 1.279888 0.083 Uiso 0.25 1 calc R U P K 1
H45J H 0.445565 1.211514 1.265116 0.083 Uiso 0.25 1 calc R U P K 1
H45K H 0.370913 1.290055 1.237090 0.083 Uiso 0.25 1 calc R U P K 1
H45L H 0.411015 1.217336 1.164748 0.083 Uiso 0.25 1 calc R U P K 1
C44A C 0.492(5) 1.344(4) 1.230(3) 0.038(8) Uiso 0.5 1 d . . P K 2
H44A H 0.539049 1.293485 1.243115 0.045 Uiso 0.5 1 calc R U P K 2
Cl9 Cl -0.007(2) 0.771(2) 0.7433(16) 0.062(6) Uani 0.5 1 d . . P D 1
Cl14 Cl 0.136(2) 1.394(2) 0.5266(19) 0.057(6) Uani 0.5 1 d . . P E 2
O11W O 0.4192(16) 1.5460(14) 0.7647(11) 0.044(3) Uani 1 1 d . . . . .
Cl5 Cl 1.0737(15) 0.8297(19) 1.0061(11) 0.054(3) Uani 0.5 1 d . . P F 2
Cl3 Cl 0.7863(12) 0.4925(11) 1.0425(8) 0.048(2) Uani 0.5 1 d . . P G 2
C36A C 1.144(4) 1.414(4) 1.312(3) 0.040(8) Uiso 0.5 1 d . . P H 1
H36G H 1.118640 1.416398 1.366866 0.060 Uiso 0.25 1 calc R U P H 1
H36H H 1.182734 1.356570 1.304579 0.060 Uiso 0.25 1 calc R U P H 1
H36I H 1.201343 1.488720 1.312051 0.060 Uiso 0.25 1 calc R U P H 1
H36J H 1.216505 1.424727 1.288797 0.060 Uiso 0.25 1 calc R U P H 1
H36K H 1.152411 1.484556 1.351085 0.060 Uiso 0.25 1 calc R U P H 1
H36L H 1.133802 1.352405 1.343613 0.060 Uiso 0.25 1 calc R U P H 1
C34A C 1.050(6) 1.386(7) 1.247(5) 0.059(12) Uiso 0.5 1 d . . P H 1
H34A H 1.021287 1.302928 1.246242 0.071 Uiso 0.5 1 calc R U P H 1
C35A C 0.896(9) 1.405(9) 1.257(7) 0.09(3) Uiso 0.5 1 d . . P H 1
H35G H 0.840123 1.377942 1.199260 0.129 Uiso 0.25 1 calc R U P H 1
H35H H 0.862072 1.359596 1.297105 0.129 Uiso 0.25 1 calc R U P H 1
H35I H 0.910396 1.485225 1.279326 0.129 Uiso 0.25 1 calc R U P H 1
H35J H 0.901604 1.437234 1.317867 0.129 Uiso 0.25 1 calc R U P H 1
H35K H 0.879655 1.455579 1.220022 0.129 Uiso 0.25 1 calc R U P H 1
H35L H 0.831332 1.329950 1.237801 0.129 Uiso 0.25 1 calc R U P H 1
Cl4 Cl 0.5275(17) 0.6327(13) 0.9948(11) 0.063(3) Uani 0.5 1 d . . P H 2
Cl19 Cl 1.1728(17) 1.5785(13) 0.9660(11) 0.118(5) Uani 1 1 d . . . . .
C16A C 0.388(5) 0.945(5) 1.321(4) 0.045(11) Uiso 0.5 1 d . . P D 2
H16G H 0.456795 0.982426 1.371103 0.068 Uiso 0.25 1 calc R U P D 2
H16H H 0.332070 0.987180 1.320577 0.068 Uiso 0.25 1 calc R U P D 2
H16I H 0.346702 0.866629 1.324112 0.068 Uiso 0.25 1 calc R U P D 2
H16J H 0.300249 0.908397 1.306091 0.068 Uiso 0.25 1 calc R U P D 2
H16K H 0.424975 0.903643 1.356618 0.068 Uiso 0.25 1 calc R U P D 2
H16L H 0.410343 1.024194 1.353083 0.068 Uiso 0.25 1 calc R U P D 2
C14A C 0.429(7) 0.946(6) 1.244(4) 0.047(13) Uiso 0.5 1 d . . P D 2
H14A H 0.464766 1.029159 1.247071 0.056 Uiso 0.5 1 calc R U P D 2
O16W O 1.043(6) 1.135(6) 1.043(4) 0.078(16) Uiso 0.5 1 d . . P I 2
O9W O 0.290(4) 1.064(4) 1.045(3) 0.056(9) Uiso 0.5 1 d . . P J 1
O78 O 0.697(3) 0.797(3) 0.736(2) 0.065(5) Uani 1 1 d . U . . .
O17W O 1.018(4) 1.102(4) 1.053(3) 0.045(8) Uiso 0.5 1 d . . P K 1
C85 C 0.226(7) 0.793(7) 0.454(5) 0.073(17) Uiso 0.5 1 d . . P T 1
H85G H 0.241316 0.725798 0.427128 0.110 Uiso 0.25 1 calc R U P T 1
H85H H 0.193345 0.825919 0.407700 0.110 Uiso 0.25 1 calc R U P T 1
H85I H 0.301197 0.849857 0.490684 0.110 Uiso 0.25 1 calc R U P T 1
H85J H 0.249256 0.875252 0.456546 0.110 Uiso 0.25 1 calc R U P T 1
H85K H 0.297227 0.775130 0.475975 0.110 Uiso 0.25 1 calc R U P T 1
H85L H 0.189375 0.751192 0.392991 0.110 Uiso 0.25 1 calc R U P T 1
Cl21 Cl 0.1275(17) 0.5299(18) 0.7861(14) 0.077(4) Uani 0.5 1 d . . P . .
O10W O 0.312(6) 1.116(6) 1.049(4) 0.087(16) Uiso 0.5 1 d . . P L 2
O12W O 0.883(3) 1.483(3) 0.743(2) 0.052(8) Uiso 0.5 1 d . . P M 2
O13W O 0.811(4) 1.576(4) 0.777(3) 0.063(9) Uiso 0.5 1 d . . P N 1
O15W O 1.004(3) 1.518(3) 1.0325(19) 0.037(6) Uiso 0.5 1 d . . P O 1
O14W O 0.951(5) 1.559(5) 0.991(4) 0.076(12) Uiso 0.5 1 d . . P P 2
Cl20 Cl 0.6999(12) 0.5782(12) 1.0193(9) 0.050(2) Uani 0.5 1 d . . P Q 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 O4 2.04(4) . ?
Zr1 O3 2.05(3) . ?
Zr1 O2H 2.05(4) . ?
Zr1 O1 2.08(5) . ?
Zr1 O6W 2.16(3) . ?
Zr1 O7W 2.18(3) . ?
Zr1 O1H 2.19(4) . ?
Zr1 O3H 2.26(4) . ?
Zr1 O2 2.29(9) . ?
Zr1 O88 2.30(2) . ?
Zr1 O4H 2.34(3) . ?
Zr1 O18 2.35(2) . ?
Zr2 O3 1.94(3) . ?
Zr2 O4 2.03(4) . ?
Zr2 O5 2.10(2) . ?
Zr2 O8 2.19(3) . ?
Zr2 O8H 2.13(4) . ?
Zr2 O5H 2.18(4) . ?
Zr2 O5W 2.19(3) . ?
Zr2 O4W 2.24(3) . ?
Zr2 O29 2.30(3) . ?
Zr2 O78 2.31(3) . ?
Zr2 O4H 2.32(3) . ?
Zr2 O3H 2.38(4) . ?
Zr3 O2 1.58(9) . ?
Zr3 O8 1.97(3) . ?
Zr3 O7 2.14(5) . ?
Zr3 O39 2.18(2) . ?
Zr3 O7H 2.20(5) . ?
Zr3 O19 2.19(2) . ?
Zr3 O48 2.22(2) . ?
Zr3 O3H 2.22(4) . ?
Zr3 O28 2.23(2) . ?
Zr3 O3 2.25(3) . ?
Zr3 O2H 2.35(4) . ?
Zr3 O8H 2.42(4) . ?
Zr4 O6 2.00(4) . ?
Zr4 O8 2.04(3) . ?
Zr4 O7 2.07(5) . ?
Zr4 O8H 2.19(4) . ?
Zr4 O5 2.14(2) . ?
Zr4 O2W 2.16(3) . ?
Zr4 O3W 2.21(2) . ?
Zr4 O7H 2.22(4) . ?
Zr4 O5H 2.23(4) . ?
Zr4 O68 2.265(17) . ?
Zr4 O38 2.27(2) . ?
Zr4 O6H 2.31(3) . ?
Zr5 O6 2.02(4) . ?
Zr5 O5 2.03(2) . ?
Zr5 O4 2.11(4) . ?
Zr5 O59 2.16(2) . ?
Zr5 O89 2.16(2) . ?
Zr5 O1 2.18(5) . ?
Zr5 O69 2.20(2) . ?
Zr5 O79 2.19(2) . ?
Zr5 O6H 2.30(3) . ?
Zr5 O4H 2.36(3) . ?
Zr5 O1H 2.37(4) . ?
Zr5 O5H 2.47(4) . ?
Zr6 O7 1.98(5) . ?
Zr6 O1 2.07(5) . ?
Zr6 O6 2.14(4) . ?
Zr6 O2H 2.17(4) . ?
Zr6 O1H 2.21(4) . ?
Zr6 O1W 2.20(2) . ?
Zr6 O8W 2.20(2) . ?
Zr6 O6H 2.23(3) . ?
Zr6 O49 2.269(19) . ?
Zr6 O7H 2.26(5) . ?
Zr6 O58 2.26(2) . ?
Zr6 O2 2.32(9) . ?
O4H H4H 1.0000 . ?
O3H H3H 1.0000 . ?
O1W H1WA 0.9076 . ?
O1W H1WB 0.8765 . ?
O2W H2WA 0.8235 . ?
O2W H2WB 0.7859 . ?
O3W H3WA 0.8572 . ?
O3W H3WB 0.8493 . ?
O4W H4WA 0.8485 . ?
O4W H4WB 0.8777 . ?
O5W H5WA 0.9760 . ?
O5W H5WB 0.7945 . ?
O6W H6WA 0.8133 . ?
O6W H6WB 0.9028 . ?
O7W H7WA 0.8776 . ?
O7W H7WB 0.8538 . ?
O8W H8WA 0.8428 . ?
O8W H8WB 0.8572 . ?
O18 C11 1.19(4) . ?
O19 C11 1.28(4) . ?
C11 C12 1.59(4) . ?
C12 N13 1.44(5) . ?
C12 C14A 1.42(8) . ?
C12 C14 1.69(6) . ?
C12 H12 1.0000 . ?
C12 H12A 1.0000 . ?
N13 H13A 0.8911 . ?
N13 H13B 0.8284 . ?
N13 H13C 0.9429 . ?
C14 C15 1.57(12) . ?
C14 C16 1.84(9) . ?
C14 H14 1.0000 . ?
C15A C14A 1.63(9) . ?
C15A H15I 0.9800 . ?
C15A H15H 0.9800 . ?
C15A H15L 0.9800 . ?
C15A H15K 0.9800 . ?
C15A H15J 0.9800 . ?
C15A H15G 0.9800 . ?
C15 H15D 0.9800 . ?
C15 H15E 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15F 0.9800 . ?
C15 H15C 0.9800 . ?
C15 H15A 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C16 H16D 0.9800 . ?
C16 H16E 0.9800 . ?
C16 H16F 0.9800 . ?
O28 C21 1.19(5) . ?
O29 C21 1.24(5) . ?
C21 C22 1.53(6) . ?
C21 C22A 1.63(6) . ?
C22 N23 1.40(6) . ?
C22 C24 1.66(6) . ?
C22 H22 1.0000 . ?
N23 C22A 1.79(7) . ?
N23 H23A 0.9113 . ?
N23 H23B 0.9024 . ?
N23 H23C 0.8691 . ?
C25 C24 1.56(8) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25 H25D 0.9800 . ?
C25 H25E 0.9800 . ?
C25 H25F 0.9800 . ?
C24 C26 1.51(6) . ?
C24 H24 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 H26D 0.9800 . ?
C26 H26E 0.9800 . ?
C26 H26F 0.9800 . ?
O38 C31 1.21(3) . ?
O39 C31 1.30(3) . ?
C31 C32 1.59(4) . ?
C32 N33 1.36(4) . ?
C32 C34A 1.39(8) . ?
C32 C34 1.49(8) . ?
C32 H32A 1.0000 . ?
C32 H32 1.0000 . ?
N33 H33A 0.8878 . ?
N33 H33B 0.8968 . ?
N33 H33C 0.8583 . ?
C36 C34 1.40(12) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C36 H36D 0.9800 . ?
C36 H36E 0.9800 . ?
C36 H36F 0.9800 . ?
C34 C35 1.53(9) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C35 H35D 0.9800 . ?
C35 H35E 0.9800 . ?
C35 H35F 0.9800 . ?
O48 C41 1.35(4) . ?
O49 C41 1.23(4) . ?
C41 C42 1.43(4) . ?
C42 N43 1.51(4) . ?
C42 C44 1.52(4) . ?
C42 C44A 1.69(5) . ?
C42 H42 1.0000 . ?
C42 H42A 1.0000 . ?
N43 H43A 0.8523 . ?
N43 H43B 0.8906 . ?
N43 H43C 0.8945 . ?
C44 C46 1.35(6) . ?
C44 C45A 1.45(7) . ?
C44 H44 1.0000 . ?
C45 C44A 1.45(9) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C45 H45D 0.9800 . ?
C45 H45E 0.9800 . ?
C45 H45F 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C46 H46D 0.9800 . ?
C46 H46E 0.9800 . ?
C46 H46F 0.9800 . ?
O58 C51 1.21(4) . ?
O59 C51 1.37(4) . ?
C51 C52 1.57(4) . ?
C52 C54A 1.31(11) . ?
C52 N53 1.44(5) . ?
C52 C54 1.57(5) . ?
C52 H52 1.0000 . ?
C52 H52A 1.0000 . ?
N53 H53A 0.8766 . ?
N53 H53B 0.8998 . ?
N53 H53C 0.8946 . ?
C54 C56 1.58(8) . ?
C54 C55 1.9(2) . ?
C54 H54 1.0000 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C56 H56D 0.9800 . ?
C56 H56E 0.9800 . ?
C56 H56F 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C55 H55D 0.9800 . ?
C55 H55E 0.9800 . ?
C55 H55F 0.9800 . ?
O68 C61 1.28(4) . ?
O69 C61 1.22(4) . ?
C61 C62 1.54(4) . ?
C62 N63 1.44(4) . ?
C62 C64 1.55(4) . ?
C62 H62 1.0000 . ?
N63 H63A 0.8814 . ?
N63 H63B 0.9408 . ?
N63 H63C 0.8697 . ?
C64 C66 1.39(7) . ?
C64 C65 1.54(5) . ?
C64 H64 1.0000 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C65 H65D 0.9800 . ?
C65 H65E 0.9800 . ?
C65 H65F 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C66 H66D 0.9800 . ?
C66 H66E 0.9800 . ?
C66 H66F 0.9800 . ?
O79 C71 1.15(5) . ?
C71 O78 1.27(5) . ?
C71 C72 1.62(4) . ?
C72 N73 1.42(6) . ?
C72 C74 1.38(6) . ?
C72 C74A 1.60(6) . ?
C72 H72 1.0000 . ?
C72 H72A 1.0000 . ?
N73 H73A 0.9069 . ?
N73 H73B 0.9133 . ?
N73 H73C 0.8989 . ?
C74 C76 1.54(3) . ?
C74 C75 1.54(3) . ?
C74 H74 1.0000 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C76 H76D 0.9800 . ?
C76 H76E 0.9800 . ?
C76 H76F 0.9800 . ?
C75 C74A 1.54(3) . ?
C75 H75E 0.9800 . ?
C75 H75F 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75C 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75D 0.9800 . ?
C75 H75K 0.9800 . ?
C75 H75L 0.9800 . ?
C75 H75I 0.9800 . ?
C75 H75G 0.9800 . ?
C75 H75J 0.9800 . ?
C75 H75H 0.9800 . ?
O88 C81 1.32(4) . ?
O89 C81 1.18(5) . ?
C81 C82 1.50(5) . ?
C82 N83 1.50(4) . ?
C82 C84A 1.48(5) . ?
C82 C84 1.74(9) . ?
C82 H82 1.0000 . ?
C82 H82A 1.0000 . ?
N83 H83A 0.9130 . ?
N83 H83B 0.8840 . ?
N83 H83C 0.8956 . ?
C84 C85 1.52(10) . ?
C84 C86 1.69(11) . ?
C84 H84 1.0000 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C86 H86D 0.9800 . ?
C86 H86E 0.9800 . ?
C86 H86F 0.9800 . ?
C74A C76A 1.54(3) . ?
C74A H74A 1.0000 . ?
C76A H76G 0.9800 . ?
C76A H76H 0.9800 . ?
C76A H76I 0.9800 . ?
C76A H76J 0.9800 . ?
C76A H76K 0.9800 . ?
C76A H76L 0.9800 . ?
C55A C54A 1.41(13) . ?
C55A H55G 0.9800 . ?
C55A H55H 0.9800 . ?
C55A H55I 0.9800 . ?
C55A H55J 0.9800 . ?
C55A H55K 0.9800 . ?
C55A H55L 0.9800 . ?
C54A C56A 1.73(12) . ?
C54A H54A 1.0000 . ?
C56A H56G 0.9800 . ?
C56A H56H 0.9800 . ?
C56A H56I 0.9800 . ?
C56A H56J 0.9800 . ?
C56A H56K 0.9800 . ?
C56A H56L 0.9800 . ?
C85A C84A 1.45(13) . ?
C85A H85A 0.9800 . ?
C85A H85B 0.9800 . ?
C85A H85C 0.9800 . ?
C85A H85D 0.9800 . ?
C85A H85E 0.9800 . ?
C85A H85F 0.9800 . ?
C84A C86A 1.61(8) . ?
C84A H84A 1.0000 . ?
C86A H86G 0.9800 . ?
C86A H86H 0.9800 . ?
C86A H86I 0.9800 . ?
C86A H86J 0.9800 . ?
C86A H86K 0.9800 . ?
C86A H86L 0.9800 . ?
C22A C24A 1.52(7) . ?
C22A H22A 1.0000 . ?
C24A C26A 1.50(8) . ?
C24A C25A 1.51(7) . ?
C24A H24A 1.0000 . ?
C25A H25G 0.9800 . ?
C25A H25H 0.9800 . ?
C25A H25I 0.9800 . ?
C25A H25J 0.9800 . ?
C25A H25K 0.9800 . ?
C25A H25L 0.9800 . ?
C26A H26G 0.9800 . ?
C26A H26H 0.9800 . ?
C26A H26I 0.9800 . ?
C26A H26J 0.9800 . ?
C26A H26K 0.9800 . ?
C26A H26L 0.9800 . ?
O7H H7H 1.0000 . ?
O8H H8H 1.0000 . ?
O5H H5H 1.0000 . ?
O6H H6H 1.0000 . ?
O1H H1H 1.0000 . ?
O2H H2H 1.0000 . ?
C46A C44A 1.61(6) . ?
C46A H46G 0.9800 . ?
C46A H46H 0.9800 . ?
C46A H46I 0.9800 . ?
C46A H46J 0.9800 . ?
C46A H46K 0.9800 . ?
C46A H46L 0.9800 . ?
C45A H45G 0.9800 . ?
C45A H45H 0.9800 . ?
C45A H45I 0.9800 . ?
C45A H45J 0.9800 . ?
C45A H45K 0.9800 . ?
C45A H45L 0.9800 . ?
C44A H44A 1.0000 . ?
C36A C34A 1.31(9) . ?
C36A H36G 0.9800 . ?
C36A H36H 0.9800 . ?
C36A H36I 0.9800 . ?
C36A H36J 0.9800 . ?
C36A H36K 0.9800 . ?
C36A H36L 0.9800 . ?
C34A C35A 1.96(12) . ?
C34A H34A 1.0000 . ?
C35A H35G 0.9800 . ?
C35A H35H 0.9800 . ?
C35A H35I 0.9800 . ?
C35A H35J 0.9800 . ?
C35A H35K 0.9800 . ?
C35A H35L 0.9800 . ?
C16A C14A 1.39(9) . ?
C16A H16G 0.9800 . ?
C16A H16H 0.9800 . ?
C16A H16I 0.9800 . ?
C16A H16J 0.9800 . ?
C16A H16K 0.9800 . ?
C16A H16L 0.9800 . ?
C14A H14A 1.0000 . ?
C85 H85G 0.9800 . ?
C85 H85H 0.9800 . ?
C85 H85I 0.9800 . ?
C85 H85J 0.9800 . ?
C85 H85K 0.9800 . ?
C85 H85L 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
O3 Zr1 O2H 77.4(14) . . ?
O3 Zr1 O1 99.4(18) . . ?
O2H Zr1 O1 66.6(17) . . ?
O4 Zr1 O6W 94.1(15) . . ?
O3 Zr1 O6W 89.2(13) . . ?
O2H Zr1 O6W 144.5(13) . . ?
O1 Zr1 O6W 148.8(15) . . ?
O4 Zr1 O7W 151.1(14) . . ?
O3 Zr1 O7W 151.7(12) . . ?
O2H Zr1 O7W 83.9(13) . . ?
O1 Zr1 O7W 92.2(15) . . ?
O6W Zr1 O7W 94.1(11) . . ?
O4 Zr1 O1H 74.9(17) . . ?
O6W Zr1 O1H 144.7(13) . . ?
O7W Zr1 O1H 82.5(15) . . ?
O4 Zr1 O3H 71.7(15) . . ?
O6W Zr1 O3H 80.3(13) . . ?
O7W Zr1 O3H 137.2(12) . . ?
O1H Zr1 O3H 125.0(17) . . ?
O4 Zr1 O2 87(3) . . ?
O6W Zr1 O2 137(2) . . ?
O7W Zr1 O2 106(2) . . ?
O1H Zr1 O2 77(3) . . ?
O3H Zr1 O2 59(3) . . ?
O4 Zr1 O88 84.2(13) . . ?
O3 Zr1 O88 136.6(11) . . ?
O2H Zr1 O88 135.0(13) . . ?
O1 Zr1 O88 77.4(16) . . ?
O6W Zr1 O88 75.9(11) . . ?
O7W Zr1 O88 71.0(9) . . ?
O1H Zr1 O88 69.8(14) . . ?
O3H Zr1 O88 144.6(12) . . ?
O2 Zr1 O88 147(2) . . ?
O3 Zr1 O4H 67.7(13) . . ?
O2H Zr1 O4H 124.2(14) . . ?
O1 Zr1 O4H 77.6(15) . . ?
O6W Zr1 O4H 78.2(11) . . ?
O7W Zr1 O4H 140.5(11) . . ?
O88 Zr1 O4H 69.5(10) . . ?
O4 Zr1 O18 139.5(14) . . ?
O3 Zr1 O18 84.5(12) . . ?
O2H Zr1 O18 71.7(14) . . ?
O1 Zr1 O18 135.9(16) . . ?
O6W Zr1 O18 74.4(12) . . ?
O7W Zr1 O18 69.5(10) . . ?
O1H Zr1 O18 134.6(14) . . ?
O3H Zr1 O18 68.1(12) . . ?
O2 Zr1 O18 77(2) . . ?
O88 Zr1 O18 127.8(8) . . ?
O4H Zr1 O18 140.9(12) . . ?
O3 Zr2 O5 97.3(13) . . ?
O4 Zr2 O8 91.2(15) . . ?
O3 Zr2 O8H 79.0(15) . . ?
O5 Zr2 O8H 69.9(13) . . ?
O4 Zr2 O5H 77.2(16) . . ?
O8 Zr2 O5H 69.5(11) . . ?
O3 Zr2 O5W 88.5(13) . . ?
O4 Zr2 O5W 95.2(16) . . ?
O5 Zr2 O5W 147.8(11) . . ?
O8 Zr2 O5W 143.8(11) . . ?
O8H Zr2 O5W 142.1(15) . . ?
O5H Zr2 O5W 146.6(12) . . ?
O3 Zr2 O4W 150.1(12) . . ?
O4 Zr2 O4W 150.1(13) . . ?
O5 Zr2 O4W 95.1(10) . . ?
O8 Zr2 O4W 96.6(10) . . ?
O8H Zr2 O4W 79.9(14) . . ?
O5H Zr2 O4W 78.7(12) . . ?
O5W Zr2 O4W 95.3(11) . . ?
O3 Zr2 O29 80.9(12) . . ?
O4 Zr2 O29 136.8(13) . . ?
O5 Zr2 O29 143.2(10) . . ?
O8 Zr2 O29 82.1(10) . . ?
O8H Zr2 O29 73.7(14) . . ?
O5H Zr2 O29 136.9(12) . . ?
O5W Zr2 O29 69.0(12) . . ?
O4W Zr2 O29 73.0(9) . . ?
O3 Zr2 O78 134.8(13) . . ?
O4 Zr2 O78 82.2(14) . . ?
O5 Zr2 O78 80.4(10) . . ?
O8 Zr2 O78 142.8(11) . . ?
O8H Zr2 O78 138.3(14) . . ?
O5H Zr2 O78 73.4(12) . . ?
O5W Zr2 O78 73.4(12) . . ?
O4W Zr2 O78 74.2(11) . . ?
O29 Zr2 O78 126.5(11) . . ?
O3 Zr2 O4H 69.9(13) . . ?
O5 Zr2 O4H 73.1(11) . . ?
O8H Zr2 O4H 127.3(16) . . ?
O5W Zr2 O4H 79.5(13) . . ?
O4W Zr2 O4H 140.0(10) . . ?
O29 Zr2 O4H 137.2(11) . . ?
O78 Zr2 O4H 66.2(12) . . ?
O4 Zr2 O3H 69.5(14) . . ?
O8 Zr2 O3H 69.6(12) . . ?
O5H Zr2 O3H 125.6(14) . . ?
O5W Zr2 O3H 79.4(13) . . ?
O4W Zr2 O3H 140.1(11) . . ?
O29 Zr2 O3H 68.2(11) . . ?
O78 Zr2 O3H 138.5(13) . . ?
O2 Zr3 O8 92(3) . . ?
O2 Zr3 O39 144(3) . . ?
O8 Zr3 O39 80.8(10) . . ?
O7 Zr3 O39 86.5(15) . . ?
O2 Zr3 O7H 71(3) . . ?
O8 Zr3 O7H 67.4(14) . . ?
O39 Zr3 O7H 74.1(15) . . ?
O2 Zr3 O19 85(3) . . ?
O8 Zr3 O19 149.3(11) . . ?
O7 Zr3 O19 137.5(15) . . ?
O39 Zr3 O19 118.9(8) . . ?
O7H Zr3 O19 137.7(14) . . ?
O2 Zr3 O48 90(3) . . ?
O8 Zr3 O48 137.7(11) . . ?
O7 Zr3 O48 83.9(14) . . ?
O39 Zr3 O48 73.9(9) . . ?
O7H Zr3 O48 73.3(15) . . ?
O19 Zr3 O48 72.9(10) . . ?
O2 Zr3 O3H 70(3) . . ?
O8 Zr3 O3H 76.7(13) . . ?
O39 Zr3 O3H 140.2(11) . . ?
O7H Zr3 O3H 124.4(18) . . ?
O19 Zr3 O3H 73.4(12) . . ?
O48 Zr3 O3H 141.6(12) . . ?
O2 Zr3 O28 138(3) . . ?
O8 Zr3 O28 87.0(10) . . ?
O7 Zr3 O28 145.9(14) . . ?
O39 Zr3 O28 76.7(9) . . ?
O7H Zr3 O28 143.6(13) . . ?
O19 Zr3 O28 76.2(9) . . ?
O48 Zr3 O28 118.4(9) . . ?
O3H Zr3 O28 69.8(12) . . ?
O7 Zr3 O3 93.0(16) . . ?
O39 Zr3 O3 138.7(10) . . ?
O19 Zr3 O3 88.4(11) . . ?
O48 Zr3 O3 147.2(11) . . ?
O28 Zr3 O3 81.3(11) . . ?
O7 Zr3 O2H 67.3(16) . . ?
O39 Zr3 O2H 145.5(11) . . ?
O19 Zr3 O2H 74.1(12) . . ?
O48 Zr3 O2H 81.0(11) . . ?
O28 Zr3 O2H 137.1(11) . . ?
O3 Zr3 O2H 67.8(12) . . ?
O7 Zr3 O8H 70.7(16) . . ?
O39 Zr3 O8H 73.7(12) . . ?
O19 Zr3 O8H 145.5(13) . . ?
O48 Zr3 O8H 139.6(13) . . ?
O28 Zr3 O8H 76.1(12) . . ?
O3 Zr3 O8H 67.3(13) . . ?
O2H Zr3 O8H 115.0(14) . . ?
O6 Zr4 O8 90.1(15) . . ?
O7 Zr4 O8H 77.1(18) . . ?
O7 Zr4 O5 93.9(16) . . ?
O8H Zr4 O5 67.9(13) . . ?
O6 Zr4 O2W 96.8(14) . . ?
O8 Zr4 O2W 144.0(9) . . ?
O7 Zr4 O2W 92.9(16) . . ?
O8H Zr4 O2W 146.3(13) . . ?
O5 Zr4 O2W 145.7(9) . . ?
O6 Zr4 O3W 147.9(12) . . ?
O8 Zr4 O3W 101.5(10) . . ?
O7 Zr4 O3W 152.2(15) . . ?
O8H Zr4 O3W 84.5(14) . . ?
O5 Zr4 O3W 98.1(9) . . ?
O2W Zr4 O3W 91.1(9) . . ?
O6 Zr4 O7H 70.5(17) . . ?
O8 Zr4 O7H 66.0(15) . . ?
O2W Zr4 O7H 83.2(15) . . ?
O3W Zr4 O7H 141.5(14) . . ?
O6 Zr4 O5H 73.6(15) . . ?
O8 Zr4 O5H 71.2(11) . . ?
O2W Zr4 O5H 144.6(11) . . ?
O3W Zr4 O5H 82.0(12) . . ?
O7H Zr4 O5H 122.8(18) . . ?
O6 Zr4 O68 81.2(12) . . ?
O8 Zr4 O68 143.3(9) . . ?
O7 Zr4 O68 135.6(14) . . ?
O8H Zr4 O68 135.7(11) . . ?
O5 Zr4 O68 79.0(8) . . ?
O2W Zr4 O68 72.7(8) . . ?
O3W Zr4 O68 71.6(8) . . ?
O7H Zr4 O68 140.1(13) . . ?
O5H Zr4 O68 72.2(10) . . ?
O6 Zr4 O38 139.2(12) . . ?
O8 Zr4 O38 79.5(10) . . ?
O7 Zr4 O38 82.4(15) . . ?
O8H Zr4 O38 74.6(13) . . ?
O5 Zr4 O38 142.1(9) . . ?
O2W Zr4 O38 72.2(9) . . ?
O3W Zr4 O38 72.7(8) . . ?
O7H Zr4 O38 69.3(15) . . ?
O5H Zr4 O38 136.3(11) . . ?
O68 Zr4 O38 128.6(8) . . ?
O7 Zr4 O6H 66.6(16) . . ?
O8H Zr4 O6H 122.5(16) . . ?
O5 Zr4 O6H 71.9(11) . . ?
O2W Zr4 O6H 80.2(11) . . ?
O3W Zr4 O6H 141.1(10) . . ?
O68 Zr4 O6H 69.6(9) . . ?
O38 Zr4 O6H 137.1(9) . . ?
O6 Zr5 O4 89.9(17) . . ?
O6 Zr5 O59 90.1(13) . . ?
O5 Zr5 O59 145.6(9) . . ?
O4 Zr5 O59 141.4(13) . . ?
O6 Zr5 O89 146.0(12) . . ?
O5 Zr5 O89 141.7(10) . . ?
O4 Zr5 O89 86.4(14) . . ?
O59 Zr5 O89 72.6(11) . . ?
O5 Zr5 O1 100.8(16) . . ?
O59 Zr5 O1 80.8(15) . . ?
O89 Zr5 O1 83.1(15) . . ?
O6 Zr5 O69 83.2(12) . . ?
O5 Zr5 O69 83.2(9) . . ?
O4 Zr5 O69 143.5(13) . . ?
O59 Zr5 O69 74.7(8) . . ?
O89 Zr5 O69 118.3(8) . . ?
O1 Zr5 O69 139.6(14) . . ?
O6 Zr5 O79 138.1(12) . . ?
O5 Zr5 O79 80.0(9) . . ?
O4 Zr5 O79 84.8(13) . . ?
O59 Zr5 O79 118.9(9) . . ?
O89 Zr5 O79 75.2(9) . . ?
O1 Zr5 O79 143.3(15) . . ?
O69 Zr5 O79 77.1(9) . . ?
O5 Zr5 O6H 74.3(10) . . ?
O59 Zr5 O6H 73.8(11) . . ?
O89 Zr5 O6H 140.5(11) . . ?
O1 Zr5 O6H 71.5(16) . . ?
O69 Zr5 O6H 71.0(10) . . ?
O79 Zr5 O6H 140.9(10) . . ?
O5 Zr5 O4H 73.4(10) . . ?
O59 Zr5 O4H 138.2(11) . . ?
O89 Zr5 O4H 70.9(11) . . ?
O1 Zr5 O4H 75.4(15) . . ?
O69 Zr5 O4H 142.0(9) . . ?
O79 Zr5 O4H 69.7(11) . . ?
O6H Zr5 O4H 127.5(12) . . ?
O6 Zr5 O1H 71.5(15) . . ?
O4 Zr5 O1H 69.8(16) . . ?
O59 Zr5 O1H 73.7(13) . . ?
O89 Zr5 O1H 75.5(12) . . ?
O69 Zr5 O1H 139.0(12) . . ?
O79 Zr5 O1H 142.1(13) . . ?
O6 Zr5 O5H 67.8(14) . . ?
O4 Zr5 O5H 69.4(14) . . ?
O59 Zr5 O5H 144.1(11) . . ?
O89 Zr5 O5H 140.0(12) . . ?
O69 Zr5 O5H 74.8(10) . . ?
O79 Zr5 O5H 71.4(10) . . ?
O1H Zr5 O5H 121.0(14) . . ?
O7 Zr6 O1 97(2) . . ?
O7 Zr6 O2H 73.8(18) . . ?
O1 Zr6 O2H 64.6(16) . . ?
O6 Zr6 O1H 72.9(16) . . ?
O7 Zr6 O1W 94.6(16) . . ?
O1 Zr6 O1W 149.3(15) . . ?
O6 Zr6 O1W 98.9(12) . . ?
O2H Zr6 O1W 146.2(11) . . ?
O1H Zr6 O1W 145.1(12) . . ?
O7 Zr6 O8W 150.7(15) . . ?
O1 Zr6 O8W 94.7(15) . . ?
O6 Zr6 O8W 150.6(12) . . ?
O2H Zr6 O8W 87.7(12) . . ?
O1H Zr6 O8W 84.9(14) . . ?
O1W Zr6 O8W 88.3(8) . . ?
O7 Zr6 O6H 69.7(16) . . ?
O1 Zr6 O6H 74.9(16) . . ?
O2H Zr6 O6H 120.1(13) . . ?
O1W Zr6 O6H 83.0(10) . . ?
O8W Zr6 O6H 139.5(11) . . ?
O7 Zr6 O49 83.1(14) . . ?
O1 Zr6 O49 138.9(14) . . ?
O6 Zr6 O49 138.9(11) . . ?
O2H Zr6 O49 76.4(11) . . ?
O1H Zr6 O49 137.0(12) . . ?
O1W Zr6 O49 70.6(7) . . ?
O8W Zr6 O49 70.4(8) . . ?
O6H Zr6 O49 140.3(10) . . ?
O6 Zr6 O7H 67.1(15) . . ?
O1H Zr6 O7H 120.7(19) . . ?
O1W Zr6 O7H 84.1(15) . . ?
O8W Zr6 O7H 142.2(13) . . ?
O49 Zr6 O7H 72.2(13) . . ?
O7 Zr6 O58 139.9(15) . . ?
O1 Zr6 O58 77.8(16) . . ?
O6 Zr6 O58 85.5(12) . . ?
O2H Zr6 O58 133.7(13) . . ?
O1H Zr6 O58 70.8(14) . . ?
O1W Zr6 O58 74.8(9) . . ?
O8W Zr6 O58 68.8(9) . . ?
O6H Zr6 O58 70.7(11) . . ?
O49 Zr6 O58 126.3(8) . . ?
O7H Zr6 O58 142.4(14) . . ?
O6 Zr6 O2 84(2) . . ?
O1H Zr6 O2 76(2) . . ?
O1W Zr6 O2 138(2) . . ?
O8W Zr6 O2 109(2) . . ?
O49 Zr6 O2 80(2) . . ?
O7H Zr6 O2 59(3) . . ?
O58 Zr6 O2 147(2) . . ?
Zr6 O7 Zr4 122(2) . . ?
Zr6 O7 Zr3 116(2) . . ?
Zr4 O7 Zr3 112(2) . . ?
Zr3 O2 Zr6 127(5) . . ?
Zr3 O2 Zr1 129(5) . . ?
Zr6 O2 Zr1 99(3) . . ?
Zr5 O5 Zr2 116.3(11) . . ?
Zr5 O5 Zr4 114.7(11) . . ?
Zr2 O5 Zr4 112.6(9) . . ?
Zr3 O8 Zr4 121.6(14) . . ?
Zr3 O8 Zr2 114.6(13) . . ?
Zr4 O8 Zr2 113.0(11) . . ?
Zr4 O6 Zr5 121.6(19) . . ?
Zr4 O6 Zr6 117.1(17) . . ?
Zr5 O6 Zr6 114.7(17) . . ?
Zr2 O4H Zr1 98.3(12) . . ?
Zr2 O4H Zr5 97.0(13) . . ?
Zr1 O4H Zr5 96.1(12) . . ?
Zr2 O4H H4H 120.0 . . ?
Zr1 O4H H4H 120.0 . . ?
Zr5 O4H H4H 120.0 . . ?
Zr3 O3H Zr1 102.6(16) . . ?
Zr3 O3H Zr2 99.0(15) . . ?
Zr1 O3H Zr2 98.7(14) . . ?
Zr3 O3H H3H 117.7 . . ?
Zr1 O3H H3H 117.7 . . ?
Zr2 O3H H3H 117.7 . . ?
Zr1 O1 Zr6 116(2) . . ?
Zr1 O1 Zr5 111(2) . . ?
Zr6 O1 Zr5 112(2) . . ?
Zr6 O1W H1WA 102.0 . . ?
Zr6 O1W H1WB 127.6 . . ?
H1WA O1W H1WB 97.4 . . ?
Zr4 O2W H2WA 116.4 . . ?
Zr4 O2W H2WB 130.1 . . ?
H2WA O2W H2WB 112.7 . . ?
Zr4 O3W H3WA 119.1 . . ?
Zr4 O3W H3WB 137.1 . . ?
H3WA O3W H3WB 103.5 . . ?
Zr2 O4W H4WA 126.3 . . ?
Zr2 O4W H4WB 122.6 . . ?
H4WA O4W H4WB 101.8 . . ?
Zr2 O5W H5WA 135.0 . . ?
Zr2 O5W H5WB 126.5 . . ?
H5WA O5W H5WB 97.9 . . ?
Zr1 O6W H6WA 133.0 . . ?
Zr1 O6W H6WB 122.9 . . ?
H6WA O6W H6WB 102.5 . . ?
Zr1 O7W H7WA 128.3 . . ?
Zr1 O7W H7WB 129.4 . . ?
H7WA O7W H7WB 101.4 . . ?
Zr6 O8W H8WA 128.3 . . ?
Zr6 O8W H8WB 121.7 . . ?
H8WA O8W H8WB 104.0 . . ?
C11 O18 Zr1 132(2) . . ?
C11 O19 Zr3 129.3(19) . . ?
O18 C11 O19 127(3) . . ?
O18 C11 C12 112(3) . . ?
O19 C11 C12 113(3) . . ?
N13 C12 C14A 114(4) . . ?
N13 C12 C11 107(3) . . ?
C14A C12 C11 119(4) . . ?
N13 C12 C14 111(3) . . ?
C11 C12 C14 107(3) . . ?
N13 C12 H12 110.8 . . ?
C11 C12 H12 110.8 . . ?
C14 C12 H12 110.8 . . ?
N13 C12 H12A 105.4 . . ?
C14A C12 H12A 105.4 . . ?
C11 C12 H12A 105.4 . . ?
C12 N13 H13A 108.2 . . ?
C12 N13 H13B 111.1 . . ?
H13A N13 H13B 115.3 . . ?
C12 N13 H13C 106.8 . . ?
H13A N13 H13C 104.8 . . ?
H13B N13 H13C 110.1 . . ?
C15 C14 C12 119(6) . . ?
C15 C14 C16 125(6) . . ?
C12 C14 C16 94(4) . . ?
C15 C14 H14 106.1 . . ?
C12 C14 H14 106.1 . . ?
C16 C14 H14 106.1 . . ?
C14A C15A H15I 109.5 . . ?
C14A C15A H15H 109.5 . . ?
H15I C15A H15H 109.5 . . ?
C14A C15A H15L 109.5 . . ?
H15I C15A H15L 109.5 . . ?
H15H C15A H15L 109.5 . . ?
C14A C15A H15K 109.5 . . ?
C14A C15A H15J 109.5 . . ?
H15K C15A H15J 109.5 . . ?
C14A C15A H15G 109.5 . . ?
H15K C15A H15G 109.5 . . ?
H15J C15A H15G 109.5 . . ?
C14 C15 H15D 109.5 . . ?
C14 C15 H15E 109.5 . . ?
H15D C15 H15E 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15D C15 H15B 109.5 . . ?
H15E C15 H15B 109.5 . . ?
H15F C15 H15C 109.5 . . ?
H15F C15 H15A 109.5 . . ?
H15C C15 H15A 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
H16D C16 H16E 109.5 . . ?
H16D C16 H16F 109.5 . . ?
H16E C16 H16F 109.5 . . ?
C21 O28 Zr3 132(3) . . ?
C21 O29 Zr2 133(2) . . ?
O28 C21 O29 128(4) . . ?
O28 C21 C22 123(3) . . ?
O29 C21 C22 104(3) . . ?
O28 C21 C22A 106(4) . . ?
O29 C21 C22A 126(3) . . ?
N23 C22 C21 115(3) . . ?
N23 C22 C24 105(4) . . ?
C21 C22 C24 102(3) . . ?
N23 C22 H22 111.3 . . ?
C21 C22 H22 111.3 . . ?
C24 C22 H22 111.3 . . ?
C22 N23 H23A 109.1 . . ?
C22A N23 H23A 85.3 . . ?
C22 N23 H23B 108.9 . . ?
C22A N23 H23B 99.1 . . ?
H23A N23 H23B 106.5 . . ?
C22 N23 H23C 112.5 . . ?
C22A N23 H23C 140.8 . . ?
H23A N23 H23C 109.4 . . ?
H23B N23 H23C 110.2 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C25 H25D 109.5 . . ?
C24 C25 H25E 109.5 . . ?
H25D C25 H25E 109.5 . . ?
C24 C25 H25F 109.5 . . ?
H25D C25 H25F 109.5 . . ?
H25E C25 H25F 109.5 . . ?
C26 C24 C25 105(4) . . ?
C26 C24 C22 110(4) . . ?
C25 C24 C22 108(4) . . ?
C26 C24 H24 111.5 . . ?
C25 C24 H24 111.5 . . ?
C22 C24 H24 111.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
H26D C26 H26E 109.5 . . ?
H26D C26 H26F 109.5 . . ?
H26E C26 H26F 109.5 . . ?
C31 O38 Zr4 138(2) . . ?
C31 O39 Zr3 135(2) . . ?
O38 C31 O39 121(3) . . ?
O38 C31 C32 123(3) . . ?
O39 C31 C32 116(2) . . ?
N33 C32 C34A 112(4) . . ?
N33 C32 C34 125(4) . . ?
N33 C32 C31 108(2) . . ?
C34A C32 C31 131(4) . . ?
C34 C32 C31 113(4) . . ?
N33 C32 H32A 102.7 . . ?
C34 C32 H32A 102.7 . . ?
C31 C32 H32A 102.7 . . ?
N33 C32 H32 100.1 . . ?
C34A C32 H32 100.1 . . ?
C31 C32 H32 100.1 . . ?
C32 N33 H33A 108.3 . . ?
C32 N33 H33B 106.1 . . ?
H33A N33 H33B 109.1 . . ?
C32 N33 H33C 108.7 . . ?
H33A N33 H33C 112.7 . . ?
H33B N33 H33C 111.8 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C36 H36D 109.5 . . ?
C34 C36 H36E 109.5 . . ?
H36D C36 H36E 109.5 . . ?
C34 C36 H36F 109.5 . . ?
H36D C36 H36F 109.5 . . ?
H36E C36 H36F 109.5 . . ?
C35 C34 C32 109(6) . . ?
C35 C34 C36 125(7) . . ?
C32 C34 C36 120(7) . . ?
C35 C34 H34 97.3 . . ?
C32 C34 H34 97.3 . . ?
C36 C34 H34 97.3 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
H35D C35 H35E 109.5 . . ?
H35D C35 H35F 109.5 . . ?
H35E C35 H35F 109.5 . . ?
C41 O48 Zr3 130.4(19) . . ?
C41 O49 Zr6 136.8(18) . . ?
O49 C41 O48 124(3) . . ?
O49 C41 C42 124(3) . . ?
O48 C41 C42 112(3) . . ?
C41 C42 N43 107(2) . . ?
C41 C42 C44 119(3) . . ?
N43 C42 C44 115(3) . . ?
C41 C42 C44A 117(3) . . ?
N43 C42 C44A 98(3) . . ?
C41 C42 H42 104.9 . . ?
N43 C42 H42 104.9 . . ?
C44 C42 H42 104.9 . . ?
C41 C42 H42A 111.3 . . ?
N43 C42 H42A 111.3 . . ?
C44A C42 H42A 111.3 . . ?
C42 N43 H43A 108.6 . . ?
C42 N43 H43B 106.9 . . ?
H43A N43 H43B 113.0 . . ?
C42 N43 H43C 106.4 . . ?
H43A N43 H43C 112.6 . . ?
H43B N43 H43C 109.0 . . ?
C46 C44 C45A 96(4) . . ?
C46 C44 C42 136(4) . . ?
C45A C44 C42 110(4) . . ?
C46 C44 H44 103.8 . . ?
C45A C44 H44 103.8 . . ?
C42 C44 H44 103.8 . . ?
C44A C45 H45A 109.5 . . ?
C44A C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44A C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44A C45 H45D 109.5 . . ?
C44A C45 H45E 109.5 . . ?
H45D C45 H45E 109.5 . . ?
C44A C45 H45F 109.5 . . ?
H45D C45 H45F 109.5 . . ?
H45E C45 H45F 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
H46D C46 H46E 109.5 . . ?
H46D C46 H46F 109.5 . . ?
H46E C46 H46F 109.5 . . ?
C51 O58 Zr6 134(2) . . ?
C51 O59 Zr5 129.0(19) . . ?
O58 C51 O59 128(3) . . ?
O58 C51 C52 116(3) . . ?
O59 C51 C52 115(3) . . ?
C54A C52 N53 118(6) . . ?
N53 C52 C54 109(3) . . ?
C54A C52 C51 126(6) . . ?
N53 C52 C51 108(3) . . ?
C54 C52 C51 112(3) . . ?
N53 C52 H52 109.1 . . ?
C54 C52 H52 109.1 . . ?
C51 C52 H52 109.1 . . ?
C54A C52 H52A 99.1 . . ?
N53 C52 H52A 99.1 . . ?
C51 C52 H52A 99.1 . . ?
C52 N53 H53A 109.7 . . ?
C52 N53 H53B 109.3 . . ?
H53A N53 H53B 109.8 . . ?
C52 N53 H53C 109.6 . . ?
H53A N53 H53C 110.3 . . ?
H53B N53 H53C 108.2 . . ?
C52 C54 C56 118(4) . . ?
C52 C54 C55 105(7) . . ?
C56 C54 C55 96(7) . . ?
C52 C54 H54 112.2 . . ?
C56 C54 H54 112.2 . . ?
C55 C54 H54 112.2 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
H56D C56 H56E 109.5 . . ?
H56D C56 H56F 109.5 . . ?
H56E C56 H56F 109.5 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
H55D C55 H55E 109.5 . . ?
H55D C55 H55F 109.5 . . ?
H55E C55 H55F 109.5 . . ?
C61 O68 Zr4 136(2) . . ?
C61 O69 Zr5 136(2) . . ?
O69 C61 O68 122(3) . . ?
O69 C61 C62 119(3) . . ?
O68 C61 C62 117(3) . . ?
N63 C62 C61 107(2) . . ?
N63 C62 C64 118(2) . . ?
C61 C62 C64 110(3) . . ?
N63 C62 H62 107.1 . . ?
C61 C62 H62 107.1 . . ?
C64 C62 H62 107.1 . . ?
C62 N63 H63A 110.9 . . ?
C62 N63 H63B 108.1 . . ?
H63A N63 H63B 105.8 . . ?
C62 N63 H63C 112.8 . . ?
H63A N63 H63C 112.2 . . ?
H63B N63 H63C 106.7 . . ?
C66 C64 C65 115(5) . . ?
C66 C64 C62 114(3) . . ?
C65 C64 C62 108(4) . . ?
C66 C64 H64 106.5 . . ?
C65 C64 H64 106.5 . . ?
C62 C64 H64 106.5 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
H65D C65 H65E 109.5 . . ?
H65D C65 H65F 109.5 . . ?
H65E C65 H65F 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
H66D C66 H66E 109.5 . . ?
H66D C66 H66F 109.5 . . ?
H66E C66 H66F 109.5 . . ?
C71 O79 Zr5 134(3) . . ?
O79 C71 O78 132(3) . . ?
O79 C71 C72 119(3) . . ?
O78 C71 C72 109(3) . . ?
N73 C72 C74 112(4) . . ?
N73 C72 C74A 124(3) . . ?
N73 C72 C71 113(4) . . ?
C74 C72 C71 117(3) . . ?
C74A C72 C71 115(2) . . ?
N73 C72 H72 104.6 . . ?
C74 C72 H72 104.6 . . ?
C71 C72 H72 104.6 . . ?
N73 C72 H72A 99.4 . . ?
C74A C72 H72A 99.4 . . ?
C71 C72 H72A 99.4 . . ?
C72 N73 H73A 113.2 . . ?
C72 N73 H73B 109.4 . . ?
H73A N73 H73B 106.0 . . ?
C72 N73 H73C 113.9 . . ?
H73A N73 H73C 107.2 . . ?
H73B N73 H73C 106.6 . . ?
C72 C74 C76 109(3) . . ?
C72 C74 C75 109(3) . . ?
C76 C74 C75 99(3) . . ?
C72 C74 H74 112.8 . . ?
C76 C74 H74 112.8 . . ?
C75 C74 H74 112.8 . . ?
C74 C76 H76A 109.5 . . ?
C74 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C74 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
H76D C76 H76E 109.5 . . ?
H76D C76 H76F 109.5 . . ?
H76E C76 H76F 109.5 . . ?
C74 C75 H75E 109.5 . . ?
C74 C75 H75F 109.5 . . ?
H75E C75 H75F 109.5 . . ?
C74 C75 H75A 109.5 . . ?
H75E C75 H75A 109.5 . . ?
H75F C75 H75A 109.5 . . ?
H75C C75 H75B 109.5 . . ?
H75C C75 H75D 109.5 . . ?
H75B C75 H75D 109.5 . . ?
C74A C75 H75K 109.5 . . ?
C74A C75 H75L 109.5 . . ?
H75K C75 H75L 109.5 . . ?
C74A C75 H75I 109.5 . . ?
H75K C75 H75I 109.5 . . ?
H75L C75 H75I 109.5 . . ?
C74A C75 H75G 109.5 . . ?
H75K C75 H75G 141.1 . . ?
H75L C75 H75G 56.3 . . ?
H75I C75 H75G 56.3 . . ?
C74A C75 H75J 109.5 . . ?
H75K C75 H75J 56.3 . . ?
H75L C75 H75J 141.1 . . ?
H75I C75 H75J 56.3 . . ?
H75G C75 H75J 109.5 . . ?
C74A C75 H75H 109.5 . . ?
H75K C75 H75H 56.3 . . ?
H75L C75 H75H 56.3 . . ?
H75I C75 H75H 141.1 . . ?
H75G C75 H75H 109.5 . . ?
H75J C75 H75H 109.5 . . ?
C81 O88 Zr1 129(2) . . ?
C81 O89 Zr5 131(2) . . ?
O89 C81 O88 132(3) . . ?
O89 C81 C82 119(3) . . ?
O88 C81 C82 110(3) . . ?
N83 C82 C84A 124(3) . . ?
N83 C82 C81 115(3) . . ?
C84A C82 C81 118(4) . . ?
N83 C82 C84 102(4) . . ?
C81 C82 C84 114(5) . . ?
N83 C82 H82 108.3 . . ?
C81 C82 H82 108.3 . . ?
C84 C82 H82 108.3 . . ?
N83 C82 H82A 95.6 . . ?
C84A C82 H82A 95.6 . . ?
C81 C82 H82A 95.6 . . ?
C82 N83 H83A 111.4 . . ?
C82 N83 H83B 110.3 . . ?
H83A N83 H83B 107.9 . . ?
C82 N83 H83C 110.7 . . ?
H83A N83 H83C 106.9 . . ?
H83B N83 H83C 109.5 . . ?
C85 C84 C86 110(7) . . ?
C85 C84 C82 104(6) . . ?
C86 C84 C82 108(5) . . ?
C85 C84 H84 111.5 . . ?
C86 C84 H84 111.5 . . ?
C82 C84 H84 111.5 . . ?
C84 C86 H86A 109.5 . . ?
C84 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C84 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
H86D C86 H86E 109.5 . . ?
H86D C86 H86F 109.5 . . ?
H86E C86 H86F 109.5 . . ?
C75 C74A C76A 99(3) . . ?
C75 C74A C72 99(3) . . ?
C76A C74A C72 99(3) . . ?
C75 C74A H74A 118.7 . . ?
C76A C74A H74A 118.7 . . ?
C72 C74A H74A 118.7 . . ?
C74A C76A H76G 109.5 . . ?
C74A C76A H76H 109.5 . . ?
H76G C76A H76H 109.5 . . ?
C74A C76A H76I 109.5 . . ?
H76G C76A H76I 109.5 . . ?
H76H C76A H76I 109.5 . . ?
H76J C76A H76K 109.5 . . ?
H76J C76A H76L 109.5 . . ?
H76K C76A H76L 109.5 . . ?
C54A C55A H55G 109.5 . . ?
C54A C55A H55H 109.5 . . ?
H55G C55A H55H 109.5 . . ?
C54A C55A H55I 109.5 . . ?
H55G C55A H55I 109.5 . . ?
H55H C55A H55I 109.5 . . ?
C54A C55A H55J 109.5 . . ?
C54A C55A H55K 109.5 . . ?
H55J C55A H55K 109.5 . . ?
C54A C55A H55L 109.5 . . ?
H55J C55A H55L 109.5 . . ?
H55K C55A H55L 109.5 . . ?
C52 C54A C55A 134(9) . . ?
C52 C54A C56A 105(7) . . ?
C55A C54A C56A 90(7) . . ?
C52 C54A H54A 108.1 . . ?
C55A C54A H54A 108.1 . . ?
C56A C54A H54A 108.1 . . ?
C54A C56A H56G 109.5 . . ?
C54A C56A H56H 109.5 . . ?
H56G C56A H56H 109.5 . . ?
C54A C56A H56I 109.5 . . ?
H56G C56A H56I 109.5 . . ?
H56H C56A H56I 109.5 . . ?
H56J C56A H56K 109.5 . . ?
H56J C56A H56L 109.5 . . ?
H56K C56A H56L 109.5 . . ?
C84A C85A H85A 109.5 . . ?
C84A C85A H85B 109.5 . . ?
H85A C85A H85B 109.5 . . ?
C84A C85A H85C 109.5 . . ?
H85A C85A H85C 109.5 . . ?
H85B C85A H85C 109.5 . . ?
C84A C85A H85D 109.5 . . ?
C84A C85A H85E 109.5 . . ?
H85D C85A H85E 109.5 . . ?
C84A C85A H85F 109.5 . . ?
H85D C85A H85F 109.5 . . ?
H85E C85A H85F 109.5 . . ?
C85A C84A C82 121(6) . . ?
C85A C84A C86A 86(6) . . ?
C82 C84A C86A 88(4) . . ?
C85A C84A H84A 117.3 . . ?
C82 C84A H84A 117.3 . . ?
C86A C84A H84A 117.3 . . ?
C84A C86A H86G 109.5 . . ?
C84A C86A H86H 109.5 . . ?
H86G C86A H86H 109.5 . . ?
C84A C86A H86I 109.5 . . ?
H86G C86A H86I 109.5 . . ?
H86H C86A H86I 109.5 . . ?
H86J C86A H86K 109.5 . . ?
H86J C86A H86L 109.5 . . ?
H86K C86A H86L 109.5 . . ?
C24A C22A C21 120(4) . . ?
C24A C22A N23 122(4) . . ?
C21 C22A N23 93(3) . . ?
C24A C22A H22A 106.8 . . ?
C21 C22A H22A 106.8 . . ?
N23 C22A H22A 106.8 . . ?
C26A C24A C25A 122(5) . . ?
C26A C24A C22A 106(5) . . ?
C25A C24A C22A 114(5) . . ?
C26A C24A H24A 104.2 . . ?
C25A C24A H24A 104.2 . . ?
C22A C24A H24A 104.2 . . ?
C24A C25A H25G 109.5 . . ?
C24A C25A H25H 109.5 . . ?
H25G C25A H25H 109.5 . . ?
C24A C25A H25I 109.5 . . ?
H25G C25A H25I 109.5 . . ?
H25H C25A H25I 109.5 . . ?
H25J C25A H25K 109.5 . . ?
H25J C25A H25L 109.5 . . ?
H25K C25A H25L 109.5 . . ?
C24A C26A H26G 109.5 . . ?
C24A C26A H26H 109.5 . . ?
H26G C26A H26H 109.5 . . ?
C24A C26A H26I 109.5 . . ?
H26G C26A H26I 109.5 . . ?
H26H C26A H26I 109.5 . . ?
H26J C26A H26K 109.5 . . ?
H26J C26A H26L 109.5 . . ?
H26K C26A H26L 109.5 . . ?
Zr3 O7H Zr4 105(2) . . ?
Zr3 O7H Zr6 103(2) . . ?
Zr4 O7H Zr6 104(2) . . ?
Zr3 O7H H7H 114.3 . . ?
Zr4 O7H H7H 114.3 . . ?
Zr6 O7H H7H 114.3 . . ?
Zr4 O8H Zr2 109.6(19) . . ?
Zr4 O8H Zr3 98.8(17) . . ?
Zr2 O8H Zr3 100.4(18) . . ?
Zr4 O8H H8H 115.3 . . ?
Zr2 O8H H8H 115.3 . . ?
Zr3 O8H H8H 115.3 . . ?
Zr2 O5H Zr4 106.3(14) . . ?
Zr2 O5H Zr5 97.4(14) . . ?
Zr4 O5H Zr5 96.5(14) . . ?
Zr2 O5H H5H 117.7 . . ?
Zr4 O5H H5H 117.7 . . ?
Zr5 O5H H5H 117.7 . . ?
Zr6 O6H Zr5 101.7(13) . . ?
Zr6 O6H Zr4 102.2(13) . . ?
Zr5 O6H Zr4 99.2(13) . . ?
Zr6 O6H H6H 117.0 . . ?
Zr5 O6H H6H 117.0 . . ?
Zr4 O6H H6H 117.0 . . ?
Zr6 O1H Zr1 106.3(18) . . ?
Zr6 O1H Zr5 100.0(18) . . ?
Zr1 O1H Zr5 100.2(18) . . ?
Zr6 O1H H1H 116.0 . . ?
Zr1 O1H H1H 116.0 . . ?
Zr5 O1H H1H 116.0 . . ?
Zr2 O4 Zr1 120.0(19) . . ?
Zr2 O4 Zr5 115.7(19) . . ?
Zr1 O4 Zr5 115(2) . . ?
Zr1 O2H Zr6 112.6(16) . . ?
Zr1 O2H Zr3 105.2(15) . . ?
Zr6 O2H Zr3 101.4(16) . . ?
Zr1 O2H H2H 112.3 . . ?
Zr6 O2H H2H 112.3 . . ?
Zr3 O2H H2H 112.3 . . ?
Zr2 O3 Zr1 123.8(18) . . ?
Zr2 O3 Zr3 113.1(15) . . ?
Zr1 O3 Zr3 109.0(14) . . ?
C44A C46A H46G 109.5 . . ?
C44A C46A H46H 109.5 . . ?
H46G C46A H46H 109.5 . . ?
C44A C46A H46I 109.5 . . ?
H46G C46A H46I 109.5 . . ?
H46H C46A H46I 109.5 . . ?
C44A C46A H46J 109.5 . . ?
C44A C46A H46K 109.5 . . ?
H46J C46A H46K 109.5 . . ?
C44A C46A H46L 109.5 . . ?
H46J C46A H46L 109.5 . . ?
H46K C46A H46L 109.5 . . ?
C44 C45A H45G 109.5 . . ?
C44 C45A H45H 109.5 . . ?
H45G C45A H45H 109.5 . . ?
C44 C45A H45I 109.5 . . ?
H45G C45A H45I 109.5 . . ?
H45H C45A H45I 109.5 . . ?
H45J C45A H45K 109.5 . . ?
H45J C45A H45L 109.5 . . ?
H45K C45A H45L 109.5 . . ?
C45 C44A C46A 146(4) . . ?
C45 C44A C42 115(4) . . ?
C46A C44A C42 98(3) . . ?
C45 C44A H44A 93.5 . . ?
C46A C44A H44A 93.5 . . ?
C42 C44A H44A 93.5 . . ?
C34A C36A H36G 109.5 . . ?
C34A C36A H36H 109.5 . . ?
H36G C36A H36H 109.5 . . ?
C34A C36A H36I 109.5 . . ?
H36G C36A H36I 109.5 . . ?
H36H C36A H36I 109.5 . . ?
C34A C36A H36J 109.5 . . ?
C34A C36A H36K 109.5 . . ?
H36J C36A H36K 109.5 . . ?
C34A C36A H36L 109.5 . . ?
H36J C36A H36L 109.5 . . ?
H36K C36A H36L 109.5 . . ?
C36A C34A C32 134(6) . . ?
C36A C34A C35A 125(6) . . ?
C32 C34A C35A 99(5) . . ?
C36A C34A H34A 95.0 . . ?
C32 C34A H34A 95.0 . . ?
C35A C34A H34A 95.0 . . ?
C34A C35A H35G 109.5 . . ?
C34A C35A H35H 109.5 . . ?
H35G C35A H35H 109.5 . . ?
C34A C35A H35I 109.5 . . ?
H35G C35A H35I 109.5 . . ?
H35H C35A H35I 109.5 . . ?
H35J C35A H35K 109.5 . . ?
H35J C35A H35L 109.5 . . ?
H35K C35A H35L 109.5 . . ?
C14A C16A H16G 109.5 . . ?
C14A C16A H16H 109.5 . . ?
H16G C16A H16H 109.5 . . ?
C14A C16A H16I 109.5 . . ?
H16G C16A H16I 109.5 . . ?
H16H C16A H16I 109.5 . . ?
C14A C16A H16J 109.5 . . ?
C14A C16A H16K 109.5 . . ?
H16J C16A H16K 109.5 . . ?
C14A C16A H16L 109.5 . . ?
H16J C16A H16L 109.5 . . ?
H16K C16A H16L 109.5 . . ?
C16A C14A C12 131(7) . . ?
C16A C14A C15A 101(5) . . ?
C12 C14A C15A 115(5) . . ?
C16A C14A H14A 101.8 . . ?
C12 C14A H14A 101.8 . . ?
C15A C14A H14A 101.8 . . ?
C71 O78 Zr2 127(3) . . ?
C84 C85 H85G 109.5 . . ?
C84 C85 H85H 109.5 . . ?
H85G C85 H85H 109.5 . . ?
C84 C85 H85I 109.5 . . ?
H85G C85 H85I 109.5 . . ?
H85H C85 H85I 109.5 . . ?
H85J C85 H85K 109.5 . . ?
H85J C85 H85L 109.5 . . ?
H85K C85 H85L 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
O8 Zr3 O2 Zr6 -73(5) . . . . ?
O39 Zr3 O2 Zr6 3(9) . . . . ?
O7H Zr3 O2 Zr6 -8(4) . . . . ?
O19 Zr3 O2 Zr6 137(5) . . . . ?
O48 Zr3 O2 Zr6 64(5) . . . . ?
O3H Zr3 O2 Zr6 -148(6) . . . . ?
O28 Zr3 O2 Zr6 -161(2) . . . . ?
O8 Zr3 O2 Zr1 77(5) . . . . ?
O39 Zr3 O2 Zr1 154(3) . . . . ?
O7H Zr3 O2 Zr1 143(6) . . . . ?
O19 Zr3 O2 Zr1 -72(5) . . . . ?
O48 Zr3 O2 Zr1 -145(5) . . . . ?
O3H Zr3 O2 Zr1 2(4) . . . . ?
O28 Zr3 O2 Zr1 -10(9) . . . . ?
Zr1 O18 C11 O19 25(6) . . . . ?
Zr1 O18 C11 C12 172(3) . . . . ?
Zr3 O19 C11 O18 -28(6) . . . . ?
Zr3 O19 C11 C12 -175(2) . . . . ?
O18 C11 C12 N13 50(5) . . . . ?
O19 C11 C12 N13 -158(3) . . . . ?
O18 C11 C12 C14A -180(5) . . . . ?
O19 C11 C12 C14A -28(5) . . . . ?
O18 C11 C12 C14 168(4) . . . . ?
O19 C11 C12 C14 -40(4) . . . . ?
N13 C12 C14 C15 69(7) . . . . ?
C11 C12 C14 C15 -47(7) . . . . ?
N13 C12 C14 C16 -64(4) . . . . ?
C11 C12 C14 C16 180(3) . . . . ?
Zr3 O28 C21 O29 -2(6) . . . . ?
Zr3 O28 C21 C22 -155(3) . . . . ?
Zr3 O28 C21 C22A 173(2) . . . . ?
Zr2 O29 C21 O28 -1(6) . . . . ?
Zr2 O29 C21 C22 156(3) . . . . ?
Zr2 O29 C21 C22A -175(3) . . . . ?
O28 C21 C22 N23 -161(5) . . . . ?
O29 C21 C22 N23 40(5) . . . . ?
O28 C21 C22 C24 -48(5) . . . . ?
O29 C21 C22 C24 153(3) . . . . ?
N23 C22 C24 C26 -68(5) . . . . ?
C21 C22 C24 C26 171(3) . . . . ?
N23 C22 C24 C25 45(5) . . . . ?
C21 C22 C24 C25 -75(4) . . . . ?
Zr4 O38 C31 O39 -9(4) . . . . ?
Zr4 O38 C31 C32 168.7(19) . . . . ?
Zr3 O39 C31 O38 0(4) . . . . ?
Zr3 O39 C31 C32 -177.7(18) . . . . ?
O38 C31 C32 N33 30(4) . . . . ?
O39 C31 C32 N33 -153(2) . . . . ?
O38 C31 C32 C34A 173(5) . . . . ?
O39 C31 C32 C34A -10(6) . . . . ?
O38 C31 C32 C34 172(4) . . . . ?
O39 C31 C32 C34 -11(5) . . . . ?
N33 C32 C34 C35 59(7) . . . . ?
C31 C32 C34 C35 -75(6) . . . . ?
N33 C32 C34 C36 -144(6) . . . . ?
C31 C32 C34 C36 81(8) . . . . ?
Zr6 O49 C41 O48 -9(5) . . . . ?
Zr6 O49 C41 C42 166(2) . . . . ?
Zr3 O48 C41 O49 1(5) . . . . ?
Zr3 O48 C41 C42 -174(2) . . . . ?
O49 C41 C42 N43 9(4) . . . . ?
O48 C41 C42 N43 -176(3) . . . . ?
O49 C41 C42 C44 142(4) . . . . ?
O48 C41 C42 C44 -43(4) . . . . ?
O49 C41 C42 C44A 118(4) . . . . ?
O48 C41 C42 C44A -67(4) . . . . ?
C41 C42 C44 C46 68(6) . . . . ?
N43 C42 C44 C46 -164(5) . . . . ?
C41 C42 C44 C45A -55(5) . . . . ?
N43 C42 C44 C45A 74(4) . . . . ?
Zr6 O58 C51 O59 12(7) . . . . ?
Zr6 O58 C51 C52 -180(3) . . . . ?
Zr5 O59 C51 O58 -11(7) . . . . ?
Zr5 O59 C51 C52 -180(2) . . . . ?
O58 C51 C52 C54A 180(7) . . . . ?
O59 C51 C52 C54A -10(9) . . . . ?
O58 C51 C52 N53 31(5) . . . . ?
O59 C51 C52 N53 -159(3) . . . . ?
O58 C51 C52 C54 152(4) . . . . ?
O59 C51 C52 C54 -38(5) . . . . ?
N53 C52 C54 C56 61(5) . . . . ?
C51 C52 C54 C56 -59(5) . . . . ?
N53 C52 C54 C55 -44(8) . . . . ?
C51 C52 C54 C55 -164(7) . . . . ?
Zr5 O69 C61 O68 -7(7) . . . . ?
Zr5 O69 C61 C62 -169.6(19) . . . . ?
Zr4 O68 C61 O69 3(7) . . . . ?
Zr4 O68 C61 C62 166.4(18) . . . . ?
O69 C61 C62 N63 180(3) . . . . ?
O68 C61 C62 N63 16(5) . . . . ?
O69 C61 C62 C64 -51(5) . . . . ?
O68 C61 C62 C64 145(4) . . . . ?
N63 C62 C64 C66 60(4) . . . . ?
C61 C62 C64 C66 -63(4) . . . . ?
N63 C62 C64 C65 -69(5) . . . . ?
C61 C62 C64 C65 168(4) . . . . ?
Zr5 O79 C71 O78 3(8) . . . . ?
Zr5 O79 C71 C72 179(2) . . . . ?
O79 C71 C72 N73 -169(4) . . . . ?
O78 C71 C72 N73 8(5) . . . . ?
O79 C71 C72 C74 -37(6) . . . . ?
O78 C71 C72 C74 140(4) . . . . ?
O79 C71 C72 C74A -18(6) . . . . ?
O78 C71 C72 C74A 159(4) . . . . ?
N73 C72 C74 C76 54(4) . . . . ?
C71 C72 C74 C76 -78(5) . . . . ?
N73 C72 C74 C75 -53(5) . . . . ?
C71 C72 C74 C75 174(4) . . . . ?
Zr5 O89 C81 O88 7(8) . . . . ?
Zr5 O89 C81 C82 -173(4) . . . . ?
Zr1 O88 C81 O89 -13(8) . . . . ?
Zr1 O88 C81 C82 167(3) . . . . ?
O89 C81 C82 N83 -175(4) . . . . ?
O88 C81 C82 N83 4(7) . . . . ?
O89 C81 C82 C84A -14(8) . . . . ?
O88 C81 C82 C84A 166(5) . . . . ?
O89 C81 C82 C84 -58(6) . . . . ?
O88 C81 C82 C84 122(4) . . . . ?
N83 C82 C84 C85 -162(5) . . . . ?
C81 C82 C84 C85 73(7) . . . . ?
N83 C82 C84 C86 81(6) . . . . ?
C81 C82 C84 C86 -44(6) . . . . ?
N73 C72 C74A C75 -26(5) . . . . ?
C71 C72 C74A C75 -173(4) . . . . ?
N73 C72 C74A C76A 75(4) . . . . ?
C71 C72 C74A C76A -72(4) . . . . ?
N53 C52 C54A C55A -21(15) . . . . ?
C51 C52 C54A C55A -167(9) . . . . ?
N53 C52 C54A C56A 83(7) . . . . ?
C51 C52 C54A C56A -63(9) . . . . ?
N83 C82 C84A C85A -5(10) . . . . ?
C81 C82 C84A C85A -165(7) . . . . ?
N83 C82 C84A C86A 79(6) . . . . ?
C81 C82 C84A C86A -81(5) . . . . ?
O28 C21 C22A C24A -58(5) . . . . ?
O29 C21 C22A C24A 117(5) . . . . ?
O28 C21 C22A N23 172(3) . . . . ?
O29 C21 C22A N23 -13(5) . . . . ?
C21 C22A C24A C26A 168(4) . . . . ?
N23 C22A C24A C26A -76(6) . . . . ?
C21 C22A C24A C25A -54(7) . . . . ?
N23 C22A C24A C25A 61(7) . . . . ?
C41 C42 C44A C45 -39(6) . . . . ?
N43 C42 C44A C45 75(5) . . . . ?
C41 C42 C44A C46A 150(3) . . . . ?
N43 C42 C44A C46A -96(3) . . . . ?
N33 C32 C34A C36A -65(10) . . . . ?
C31 C32 C34A C36A 153(7) . . . . ?
N33 C32 C34A C35A 97(5) . . . . ?
C31 C32 C34A C35A -45(7) . . . . ?
N13 C12 C14A C16A -57(9) . . . . ?
C11 C12 C14A C16A 176(6) . . . . ?
N13 C12 C14A C15A 77(6) . . . . ?
C11 C12 C14A C15A -50(7) . . . . ?
O79 C71 O78 Zr2 -10(8) . . . . ?
C72 C71 O78 Zr2 174(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1W H1WA Cl3^b 0.91 2.28 3.18(2) 169.3 1_565 yes
O1W H1WA Cl20^a 0.91 2.34 2.96(2) 125.1 1_565 yes
O1W H1WB Cl2^b 0.88 2.29 3.13(2) 160.7 1_565 yes
O1W H1WB Cl1^a 0.88 2.36 3.14(2) 147.8 1_565 yes
O2W H2WA Cl3^b 0.82 2.43 3.21(3) 158.7 1_565 yes
O2W H2WA O15W^a 0.82 2.27 2.89(4) 132.3 . yes
O2W H2WA O14W^b 0.82 1.90 2.58(6) 140.3 . yes
O2W H2WB Cl1^a 0.79 2.93 3.46(3) 126.2 1_565 yes
O2W H2WB O12W^b 0.79 1.85 2.63(5) 169.3 . yes
O2W H2WB O13W^a 0.79 2.56 3.22(5) 143.2 . yes
O3W H3WA Cl17^b 0.86 2.20 3.00(3) 157.0 1_655 yes
O3W H3WA Cl16^a 0.86 2.28 3.11(4) 162.9 1_655 yes
O3W H3WA O16W^b 0.86 2.53 3.09(7) 123.6 . yes
O3W H3WB Cl13 0.85 2.19 3.03(2) 168.1 1_655 yes
O4W H4WA Cl10^b 0.85 2.21 3.05(3) 173.0 1_655 yes
O4W H4WA Cl9^a 0.85 2.32 3.12(3) 158.2 1_655 yes
O4W H4WB Cl6^a 0.88 2.16 3.02(3) 167.7 . yes
O4W H4WB Cl5^b 0.88 2.42 3.28(3) 164.6 . yes
O5W H5WA Cl20^a 0.98 2.30 3.25(4) 164.9 . yes
O5W H5WB Cl2^b 0.79 2.95 3.46(3) 124.1 . yes
O5W H5WB O11W 0.79 2.16 2.95(4) 169.2 1_545 yes
O6W H6WA Cl19 0.81 2.69 3.21(3) 123.9 1_445 yes
O6W H6WA Cl21 0.81 2.27 3.06(3) 167.1 . yes
O6W H6WB Cl4^b 0.90 2.15 3.06(3) 176.8 . yes
O7W H7WA Cl6^a 0.88 2.19 3.05(3) 166.4 1_455 yes
O7W H7WA Cl5^b 0.88 2.32 3.12(3) 151.6 1_455 yes
O7W H7WA O9W^a 0.88 2.42 3.00(5) 123.8 . yes
O7W H7WB Cl10^b 0.85 2.27 3.12(3) 174.6 . yes
O7W H7WB Cl9^a 0.85 2.22 3.04(4) 159.2 . yes
O8W H8WA Cl13 0.84 2.27 3.10(3) 171.2 . yes
O8W H8WB Cl17^b 0.86 2.21 3.02(3) 156.9 . yes
O8W H8WB Cl16^a 0.86 2.30 3.14(4) 164.9 . yes
O8W H8WB O10W^b 0.86 2.65 3.16(7) 119.2 . yes
N13 H13A O18 0.89 2.22 2.69(4) 111.9 . yes
N13 H13A Cl19 0.89 2.50 3.19(4) 134.9 1_445 yes
N13 H13B Cl18 0.83 2.36 3.10(3) 148.8 1_445 yes
N13 H13B Cl5^b 0.83 2.88 3.32(5) 115.3 1_455 yes
N13 H13C Cl7 0.94 2.35 3.23(4) 153.8 . yes
N23 H23A Cl18 0.91 2.32 3.07(5) 139.7 1_545 yes
N23 H23B Cl6^a 0.90 2.36 3.19(4) 154.8 . yes
N23 H23B Cl5^b 0.90 2.25 3.03(4) 144.5 . yes
N23 H23C Cl3^b 0.87 2.55 3.40(7) 166.9 . yes
N23 H23C Cl20^a 0.87 2.01 2.79(7) 149.4 . yes
C32 H32^a Cl16^a 1.00 2.78 3.61(4) 141.0 1_655 yes
N33 H33A Cl17^b 0.89 2.96 3.55(3) 126.0 1_655 yes
N33 H33A Cl19 0.89 2.67 3.34(3) 133.0 . yes
N33 H33B Cl7 0.90 2.31 3.19(3) 165.7 1_665 yes
N33 H33C Cl18 0.86 2.44 3.18(3) 143.9 . yes
N43 H43A Cl4^b 0.85 2.48 3.23(4) 147.0 1_565 yes
N43 H43A Cl20^a 0.85 2.64 3.38(4) 146.0 1_565 yes
N43 H43B Cl7 0.89 2.28 3.07(3) 147.9 1_565 yes
N43 H43C Cl17^b 0.89 2.28 3.09(3) 149.2 . yes
N43 H43C Cl16^a 0.89 2.45 3.24(4) 147.2 . yes
C52 H52A^b Cl13 1.00 2.85 3.58(4) 130.0 . yes
N53 H53A Cl15^a 0.88 2.21 3.03(3) 154.2 . yes
N53 H53A Cl14^b 0.88 2.32 3.17(4) 163.0 . yes
N53 H53B Cl2^b 0.90 2.50 3.34(3) 156.1 1_565 yes
N53 H53B Cl1^a 0.90 2.61 3.37(4) 143.1 1_565 yes
N53 H53C Cl13 0.89 2.64 3.31(3) 132.5 . yes
C62 H62 Cl11^b 1.00 2.94 3.60(3) 125.1 1_665 yes
N63 H63A Cl15^a 0.88 2.55 3.29(3) 141.1 1_655 yes
N63 H63A Cl14^b 0.88 2.33 3.10(3) 145.8 1_655 yes
N63 H63B Cl13 0.94 2.38 3.31(4) 168.0 1_655 yes
N63 H63C Cl21 0.87 2.71 3.33(3) 129.8 1_665 yes
N63 H63C O12W^b 0.87 2.08 2.90(5) 158.2 . yes
N73 H73A Cl11^b 0.91 2.18 3.06(4) 165.7 1_655 yes
N73 H73A Cl12^a 0.91 2.31 3.20(5) 166.0 1_655 yes
N73 H73B Cl2^b 0.91 1.98 2.78(5) 145.3 . yes
N73 H73B Cl1^a 0.91 2.76 3.45(5) 133.1 . yes
N73 H73C Cl10^b 0.90 2.48 3.25(4) 143.2 1_655 yes
N73 H73C Cl9^a 0.90 2.38 3.20(5) 152.7 1_655 yes
N73 H73C O13W^a 0.90 2.28 2.85(7) 121.5 1_545 yes
N83 H83A Cl15^a 0.91 2.42 3.14(4) 136.1 1_545 yes
N83 H83A Cl14^b 0.91 2.67 3.47(4) 147.3 1_545 yes
N83 H83B Cl11^b 0.88 2.72 3.17(4) 112.8 . yes
N83 H83B Cl10^b 0.88 2.64 3.23(3) 124.8 . yes
N83 H83B Cl12^a 0.88 2.63 3.14(4) 117.5 . yes
N83 H83B Cl9^a 0.88 2.54 3.05(4) 117.6 . yes
N83 H83C Cl21 0.90 2.41 3.14(3) 139.0 . yes
C84^a H84^a Cl12^a 1.00 2.77 3.61(8) 141.7 . yes
O8H^b H8H^b O16W^b 1.00 1.82 2.80(8) 166.0 . yes
O2H^b H2H^b O10W^b 1.00 1.86 2.84(7) 167.9 . yes
C44A^b H44A^b O48 1.00 2.61 3.10(5) 110.3 . yes

_refine_diff_density_max         2.272
_refine_diff_density_min         -0.866
_refine_diff_density_rms         0.227



#==END
####################################################################### 
# 
# 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_ZrMet
_audit_block_doi                 10.5517/ccdc.csd.cc2jx6qd
_database_code_depnum_ccdc_archive 'CCDC 2350814'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/d4cy00969j 2024
loop_
_audit_author_name
_audit_author_address
'Oscar Castillo'
;University of the Basque Country
Spain
;
_audit_update_record             
;
2024-04-24 deposited with the CCDC.	2024-09-25 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT043_ZrMet               
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..      66.51 Check
RESPONSE: The hydrogen atoms of the water molecules located in the pores have not been located due to the great disorder these molecules present and create this disagreement between the calculated and reported molecular weight.
;
_vrf_PLAT220_ZrMet               
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range       10.0 Ratio
RESPONSE: The disorder present in some of the methionine molecules contribute to the presence of these very elongated themal displacement ellipsoids.
;
_vrf_PLAT306_ZrMet               
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O5W Check
RESPONSE: The hydrogen atoms of the water molecules located in the pores have not been located due to the great disorder these molecules present.
;
_vrf_PLAT342_ZrMet               
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02714 Ang.
RESPONSE: The disorder present in some of the methionine molecules contribute to low bond presicion on C-C bonds.
;
_vrf_PLAT430_ZrMet               
;
PROBLEM: Short Inter D...A Contact  O5W      ..O13W     .       2.82 Ang.
RESPONSE: It corresponds to a hydrogen bonding interactions although the hydrogen atoms of the water molecules located in the pores have not been located.
;
_vrf_PLAT973_ZrMet               
;
PROBLEM: Check Calcd Positive Resid. Density on       Zr1       1.86 eA-3
RESPONSE: The great amount of disorder present in this compound probably has not been completely reproduced with the proposed disorder model and some of these residual positive density appear due to this fact. In any case, the distance of this peak to the zirconium atoms precludes it being due to the presence of an unaccounted atom.
;
_vrf_PLAT220_ZrMet_2             
;
PROBLEM: NonSolvent   Resd 1  N   Ueq(max)/Ueq(min) Range        5.1 Ratio
RESPONSE: The disorder present in some of the methionine molecules contribute to the presence of these very elongated themal displacement ellipsoids.
;
# Added during the CSD deposition process: Wednesday 24 April 2024 08:22 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/7

_chemical_name_systematic        
"bis[Octa(mu-L-methionine-kO:kO')tetra(mu3-3-hydroxido)tetra(mu3-oxido)hexazirconium]dodecachloride-water (1/16.5)"
_chemical_formula_moiety         'C40 H108 Cl12 N8 O32 S8 Zr6, 16.5(H2 O)'
_chemical_formula_sum            'C40 H141 Cl12 N8 O48.5 S8 Zr6'
_chemical_formula_iupac          
'[Zr6(C5H11NO2S)8(OH)4(O)4(OH2)8]Cl12.16.5(H2O)'
_chemical_formula_weight         2739.80


loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'I 2'
_space_group_name_Hall           'I 2y'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'

_cell_length_a                   18.2983(12)
_cell_length_b                   15.2741(13)
_cell_length_c                   19.468(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.683(11)
_cell_angle_gamma                90
_cell_volume                     5363.6(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    18681
_cell_measurement_theta_min      1.747
_cell_measurement_theta_max      27.363

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_F_000             2794
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    1.100
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.865
_exptl_absorpt_correction_T_max  0.932
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_reflns_number            18681
_diffrn_reflns_av_unetI/netI     0.1471
_diffrn_reflns_av_R_equivalents  0.0896
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.747
_diffrn_reflns_theta_max         27.363
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.906
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.827
_diffrn_reflns_point_group_measured_fraction_full 0.941
_reflns_number_total             10069
_reflns_number_gt                6725
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.761
_reflns_Friedel_fraction_max     0.743
_reflns_Friedel_fraction_full    0.877

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0776P)²+18.0860P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1879 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.12(7)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         10069
_refine_ls_number_parameters     531
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1183
_refine_ls_R_factor_gt           0.0791
_refine_ls_wR_factor_ref         0.2149
_refine_ls_wR_factor_gt          0.1753
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.36114(6) 0.90739(12) 0.47333(8) 0.0238(3) Uani 1 1 d . . . . .
Zr2 Zr 0.500000 0.74392(13) 0.500000 0.0232(6) Uani 1 2 d S T P . .
Zr3 Zr 0.49502(6) 0.90762(12) 0.62540(8) 0.0244(3) Uani 1 1 d . . . . .
Zr4 Zr 0.500000 1.07154(13) 0.500000 0.0253(6) Uani 1 2 d S T P . .
O1H O 0.4221(5) 0.8113(7) 0.4154(7) 0.031(3) Uani 1 1 d . . . . .
H1H H 0.391336 0.773209 0.380082 0.047 Uiso 1 1 calc R U . . .
O2H O 0.4168(6) 1.0035(7) 0.5521(6) 0.027(3) Uani 1 1 d . . . . .
H2H H 0.383535 1.041649 0.575018 0.041 Uiso 1 1 calc R U . . .
O1W O 0.2764(7) 0.8025(8) 0.4528(8) 0.035(3) Uani 1 1 d . . . . .
H1WA H 0.247280 0.801410 0.410580 0.052 Uiso 1 1 d . U . . .
H1WB H 0.240740 0.786270 0.485940 0.052 Uiso 1 1 d . U . . .
O2W O 0.2769(7) 1.0135(9) 0.4626(7) 0.035(3) Uani 1 1 d . . . . .
H2WA H 0.280550 1.050870 0.428720 0.053 Uiso 1 1 d . U . . .
H2WB H 0.282950 1.040700 0.502490 0.053 Uiso 1 1 d . U . . .
O3W O 0.5871(7) 1.1711(8) 0.5107(8) 0.040(4) Uani 1 1 d . . . . .
H3WA H 0.588710 1.201260 0.468550 0.060 Uiso 1 1 d . U . . .
H3WB H 0.599580 1.200370 0.542310 0.060 Uiso 1 1 d . U . . .
O4W O 0.4153(6) 0.6409(8) 0.4725(8) 0.038(4) Uani 1 1 d . . . . .
H4WA H 0.429900 0.596590 0.444560 0.057 Uiso 1 1 d . U . . .
H4WB H 0.387540 0.616840 0.501130 0.057 Uiso 1 1 d . U . . .
O5W O 0.3256(8) 0.5744(10) 0.5583(8) 0.052(4) Uiso 1 1 d . . . . .
O6W O 0.3896(9) 1.2850(11) 0.5885(9) 0.066(5) Uiso 1 1 d . . . . .
O7W O 0.1361(12) 1.0058(14) 0.5215(11) 0.099(7) Uiso 1 1 d . . . A 2
O8W O 0.1062(18) 0.926(3) 0.3926(16) 0.195(14) Uiso 1 1 d . . . B 2
O9W O 0.171(2) 1.186(3) 0.490(2) 0.092(12) Uiso 0.5 1 d . . P . .
O10W O 0.0235(18) 0.955(2) 0.4583(17) 0.066(9) Uiso 0.5 1 d . . P C -1
O11W O 0.2061(16) 1.097(2) 0.7461(16) 0.058(8) Uiso 0.5 1 d . . P . .
O12W O 0.6638(7) 0.7100(9) 0.6835(7) 0.047(3) Uiso 1 1 d . . . . .
O15W O 0.3558(7) 1.2675(8) 0.3742(7) 0.037(3) Uiso 1 1 d . . . . .
O1 O 0.4380(5) 0.8368(8) 0.5433(6) 0.027(3) Uani 1 1 d . . . . .
O2 O 0.5561(5) 0.9761(7) 0.5658(6) 0.024(3) Uani 1 1 d . . . . .
O18 O 0.3112(5) 0.9211(8) 0.3598(6) 0.034(3) Uani 1 1 d . . . . .
O19 O 0.4021(4) 0.9073(9) 0.2971(5) 0.026(2) Uani 1 1 d . . . . .
C11 C 0.3362(8) 0.9213(11) 0.3036(9) 0.027(4) Uani 1 1 d . . . . .
C12 C 0.2821(8) 0.9411(11) 0.2381(10) 0.034(5) Uani 1 1 d . . . . .
H12 H 0.278492 0.887644 0.208031 0.041 Uiso 1 1 calc R U . . .
N13 N 0.2073(7) 0.9575(11) 0.2559(9) 0.041(4) Uani 1 1 d . . . . .
H13A H 0.190710 0.903700 0.268900 0.062 Uiso 1 1 d . U . . .
H13B H 0.177350 0.974540 0.215680 0.062 Uiso 1 1 d . U . . .
H13C H 0.206850 0.999090 0.288600 0.062 Uiso 1 1 d . U . . .
C14 C 0.3085(9) 1.0171(12) 0.1962(10) 0.036(5) Uani 1 1 d . . . . .
H14A H 0.306817 1.071542 0.223466 0.043 Uiso 1 1 calc R U . . .
H14B H 0.361001 1.006377 0.192444 0.043 Uiso 1 1 calc R U . . .
C15 C 0.2668(9) 1.0332(12) 0.1244(11) 0.039(5) Uani 1 1 d . . . . .
H15A H 0.294307 1.076762 0.101042 0.047 Uiso 1 1 calc R U . . .
H15B H 0.217946 1.058815 0.128129 0.047 Uiso 1 1 calc R U . . .
S16 S 0.2521(3) 0.9349(3) 0.0697(3) 0.0431(13) Uani 1 1 d . . . . .
C17 C 0.3473(10) 0.901(2) 0.0697(12) 0.061(6) Uani 1 1 d . . . . .
H17A H 0.347813 0.847932 0.041646 0.092 Uiso 0.5 1 calc R U P . .
H17B H 0.373934 0.947930 0.049812 0.092 Uiso 0.5 1 calc R U P . .
H17C H 0.371622 0.889413 0.117601 0.092 Uiso 0.5 1 calc R U P . .
H17D H 0.381099 0.942252 0.097727 0.092 Uiso 0.5 1 calc R U P . .
H17E H 0.354979 0.842253 0.089560 0.092 Uiso 0.5 1 calc R U P . .
H17F H 0.357291 0.900770 0.021772 0.092 Uiso 0.5 1 calc R U P . .
C21 C 0.4763(9) 0.7058(13) 0.6587(12) 0.037(5) Uani 1 1 d . . . . .
C22 C 0.4562(10) 0.6448(10) 0.7153(11) 0.041(5) Uani 1 1 d . . . . .
H22 H 0.407825 0.667637 0.725298 0.049 Uiso 0.5 1 calc R U P D 1
H22A H 0.413762 0.668462 0.735991 0.049 Uiso 0.5 1 calc R U P E 2
N23 N 0.4375(8) 0.5565(10) 0.6812(9) 0.040(4) Uani 1 1 d . . . . .
H23A H 0.473610 0.535900 0.667690 0.060 Uiso 1 1 d . U . . .
H23B H 0.404210 0.564320 0.634720 0.060 Uiso 1 1 d . U . . .
H23C H 0.424870 0.518030 0.714010 0.060 Uiso 1 1 d . U . . .
C24 C 0.510(2) 0.642(3) 0.791(2) 0.040(12) Uiso 0.5 1 d . . P F 1
H24A H 0.550917 0.601040 0.786751 0.048 Uiso 0.5 1 calc R U P F 1
H24B H 0.531730 0.700689 0.799676 0.048 Uiso 0.5 1 calc R U P F 1
C25 C 0.480(2) 0.618(2) 0.849(2) 0.035(8) Uiso 0.5 1 d . . P F 1
H25A H 0.521701 0.605953 0.887513 0.042 Uiso 0.5 1 calc R U P F 1
H25B H 0.452587 0.562159 0.838462 0.042 Uiso 0.5 1 calc R U P F 1
S26 S 0.4191(6) 0.6983(9) 0.8774(7) 0.056(3) Uani 0.5 1 d . . P F 1
O38 O 0.4972(6) 1.0308(8) 0.6843(7) 0.029(3) Uani 1 1 d . . . . .
O39 O 0.5080(6) 1.1374(8) 0.6062(8) 0.035(3) Uani 1 1 d . . . . .
C31 C 0.5036(9) 1.1088(11) 0.6675(11) 0.031(5) Uani 1 1 d . . . . .
C32 C 0.508(2) 1.178(3) 0.717(2) 0.017(9) Uiso 0.5 1 d . . P G 1
H32 H 0.551233 1.166793 0.754253 0.020 Uiso 0.5 1 calc R U P G 1
N33 N 0.5171(14) 1.2633(17) 0.6875(16) 0.008(7) Uiso 0.5 1 d . . P G 1
H33A H 0.562880 1.269930 0.681030 0.012 Uiso 0.5 1 d . U P H 1
H33B H 0.509490 1.302090 0.721930 0.012 Uiso 0.5 1 d . U P I 1
H33C H 0.489690 1.272430 0.647420 0.012 Uiso 0.5 1 d . U P J 1
C34 C 0.432(3) 1.168(4) 0.751(3) 0.054(19) Uiso 0.5 1 d . . P G 1
H34A H 0.430886 1.217382 0.784296 0.065 Uiso 0.5 1 calc R U P G 1
H34B H 0.388927 1.175266 0.713604 0.065 Uiso 0.5 1 calc R U P G 1
C35 C 0.422(3) 1.084(4) 0.790(3) 0.063(16) Uiso 0.5 1 d . . P G 1
H35A H 0.414540 1.035708 0.754821 0.075 Uiso 0.5 1 calc R U P G 1
H35B H 0.376381 1.088566 0.809908 0.075 Uiso 0.5 1 calc R U P G 1
S36 S 0.5012(7) 1.0496(10) 0.8625(9) 0.053(4) Uani 0.5 1 d . . P G 1
C37A C 0.525(3) 1.210(4) 0.917(3) 0.070(14) Uiso 0.5 1 d . . P G 2
H37A H 0.567827 1.219307 0.953843 0.105 Uiso 0.25 1 calc R U P G 2
H37B H 0.526913 1.250599 0.878690 0.105 Uiso 0.25 1 calc R U P G 2
H37C H 0.479197 1.219882 0.936124 0.105 Uiso 0.25 1 calc R U P G 2
H37D H 0.481464 1.240551 0.891928 0.105 Uiso 0.25 1 calc R U P G 2
H37E H 0.522378 1.209260 0.967082 0.105 Uiso 0.25 1 calc R U P G 2
H37F H 0.570095 1.239977 0.909648 0.105 Uiso 0.25 1 calc R U P G 2
C37 C 0.509(3) 1.141(4) 0.932(3) 0.066(14) Uiso 0.5 1 d . . P G 1
H37G H 0.548404 1.126339 0.970295 0.099 Uiso 0.25 1 calc R U P G 1
H37H H 0.519630 1.196381 0.910730 0.099 Uiso 0.25 1 calc R U P G 1
H37I H 0.461530 1.145319 0.949027 0.099 Uiso 0.25 1 calc R U P G 1
H37J H 0.471306 1.185687 0.916406 0.099 Uiso 0.25 1 calc R U P G 1
H37K H 0.500079 1.115645 0.975971 0.099 Uiso 0.25 1 calc R U P G 1
H37L H 0.558180 1.166707 0.937674 0.099 Uiso 0.25 1 calc R U P G 1
O48 O 0.3017(5) 0.8941(7) 0.5653(6) 0.028(3) Uani 1 1 d . . . . .
O49 O 0.3875(5) 0.9077(9) 0.6624(5) 0.025(2) Uani 1 1 d . . . . .
C41 C 0.3219(7) 0.9018(15) 0.6294(9) 0.033(4) Uani 1 1 d . . . . .
C42 C 0.2631(7) 0.8976(15) 0.6772(9) 0.039(5) Uani 1 1 d . . . . .
H42 H 0.263297 0.953630 0.703703 0.047 Uiso 1 1 calc R U . . .
N43 N 0.1893(6) 0.8861(9) 0.6308(9) 0.038(4) Uani 1 1 d . . . . .
H43A H 0.178800 0.927830 0.592120 0.057 Uiso 1 1 d . U . . .
H43B H 0.151280 0.889240 0.659020 0.057 Uiso 1 1 d . U . . .
H43C H 0.189940 0.838890 0.609060 0.057 Uiso 1 1 d . U . . .
C44 C 0.2807(10) 0.8215(13) 0.7280(10) 0.039(5) Uani 1 1 d . . . . .
H44A H 0.332741 0.826833 0.751742 0.046 Uiso 1 1 calc R U . . .
H44B H 0.276206 0.766034 0.701326 0.046 Uiso 1 1 calc R U . . .
C45 C 0.2304(11) 0.8167(14) 0.7833(10) 0.043(5) Uani 1 1 d . . . . .
H45A H 0.246907 0.767199 0.814973 0.052 Uiso 1 1 calc R U . . .
H45B H 0.179235 0.803656 0.759775 0.052 Uiso 1 1 calc R U . . .
S46 S 0.2284(3) 0.9151(6) 0.8352(3) 0.0633(16) Uani 1 1 d . . . . .
C47 C 0.3191(15) 0.9203(17) 0.8822(15) 0.092(10) Uani 1 1 d . . . . .
H47A H 0.324111 0.972007 0.912417 0.138 Uiso 0.5 1 calc R U P . .
H47B H 0.329443 0.867470 0.910781 0.138 Uiso 0.5 1 calc R U P . .
H47C H 0.354417 0.924260 0.849638 0.138 Uiso 0.5 1 calc R U P . .
H47D H 0.347870 0.870484 0.869474 0.138 Uiso 0.5 1 calc R U P . .
H47E H 0.342537 0.975021 0.871110 0.138 Uiso 0.5 1 calc R U P . .
H47F H 0.317564 0.918232 0.932252 0.138 Uiso 0.5 1 calc R U P . .
Cl1 Cl 0.2224(3) 1.1371(3) 0.3405(3) 0.0524(14) Uani 1 1 d . . . . .
Cl2 Cl 0.1719(2) 0.7706(3) 0.3143(3) 0.0475(14) Uani 1 1 d . . . . .
Cl3 Cl 0.5756(2) 0.4747(3) 0.6282(3) 0.0486(14) Uani 1 1 d . . . . .
Cl4 Cl 0.2000(3) 0.6999(3) 0.5576(3) 0.0566(15) Uani 1 1 d . . . . .
Cl5 Cl 0.0489(2) 0.9066(4) 0.7063(2) 0.0434(10) Uani 1 1 d . . . . .
C32A C 0.510(3) 1.167(3) 0.735(3) 0.034(14) Uiso 0.5 1 d . . P G 2
H32A H 0.554903 1.151064 0.769969 0.040 Uiso 0.5 1 calc R U P G 2
N33A N 0.5148(17) 1.264(2) 0.7089(18) 0.021(9) Uiso 0.5 1 d . . P G 2
H33D H 0.473980 1.276510 0.682320 0.032 Uiso 0.5 1 d . U P K 2
H33E H 0.552460 1.269610 0.688260 0.032 Uiso 0.5 1 d . U P L 2
H33F H 0.516720 1.300640 0.747440 0.032 Uiso 0.5 1 d . U P M 2
C34A C 0.443(2) 1.176(3) 0.769(2) 0.016(9) Uiso 0.5 1 d . . P G 2
H34C H 0.397863 1.178671 0.732254 0.019 Uiso 0.5 1 calc R U P G 2
H34D H 0.445562 1.230377 0.796267 0.019 Uiso 0.5 1 calc R U P G 2
C35A C 0.437(3) 1.098(3) 0.816(2) 0.041(11) Uiso 0.5 1 d . . P G 2
H35C H 0.435526 1.042683 0.788788 0.049 Uiso 0.5 1 calc R U P G 2
H35D H 0.391976 1.101990 0.837040 0.049 Uiso 0.5 1 calc R U P G 2
S36A S 0.5258(11) 1.1024(13) 0.8867(10) 0.087(6) Uani 0.5 1 d . . P G 2
Cl6 Cl 0.2966(3) 1.1111(3) 0.6136(4) 0.0624(18) Uani 1 1 d . . . . .
O28 O 0.4798(6) 0.6787(7) 0.5995(7) 0.028(3) Uani 1 1 d . . . . .
O29 O 0.4877(6) 0.7859(8) 0.6821(7) 0.031(3) Uani 1 1 d . . . . .
O13W O 0.4244(19) 1.439(2) 0.5369(18) 0.079(11) Uiso 0.5 1 d . . P N 2
C24A C 0.523(2) 0.631(2) 0.770(2) 0.023(8) Uiso 0.5 1 d . . P F 2
H24C H 0.564838 0.615053 0.745926 0.028 Uiso 0.5 1 calc R U P F 2
H24D H 0.513297 0.580514 0.798644 0.028 Uiso 0.5 1 calc R U P F 2
C25A C 0.547(2) 0.712(3) 0.820(2) 0.059(12) Uiso 0.5 1 d . . P F 2
H25C H 0.570891 0.756759 0.793344 0.070 Uiso 0.5 1 calc R U P F 2
H25D H 0.585492 0.692295 0.858771 0.070 Uiso 0.5 1 calc R U P F 2
S26A S 0.4747(7) 0.7640(11) 0.8551(9) 0.078(5) Uani 0.5 1 d . . P F 2
C27A C 0.457(7) 0.658(8) 0.907(6) 0.23(6) Uiso 0.5 1 d . . P F 2
H27A H 0.416484 0.668141 0.932820 0.343 Uiso 0.25 1 calc R U P F 2
H27B H 0.443363 0.609363 0.873740 0.343 Uiso 0.25 1 calc R U P F 2
H27C H 0.502069 0.642150 0.939031 0.343 Uiso 0.25 1 calc R U P F 2
H27D H 0.491460 0.611628 0.897574 0.343 Uiso 0.25 1 calc R U P F 2
H27E H 0.464582 0.670406 0.956654 0.343 Uiso 0.25 1 calc R U P F 2
H27F H 0.405875 0.637619 0.891363 0.343 Uiso 0.25 1 calc R U P F 2
C27 C 0.480(3) 0.782(4) 0.914(3) 0.071(15) Uiso 0.5 1 d . . P F 1
H27G H 0.451428 0.829244 0.930700 0.107 Uiso 0.25 1 calc R U P F 1
H27H H 0.515552 0.758337 0.952350 0.107 Uiso 0.25 1 calc R U P F 1
H27I H 0.506561 0.805132 0.877853 0.107 Uiso 0.25 1 calc R U P F 1
H27J H 0.530933 0.765898 0.909902 0.107 Uiso 0.25 1 calc R U P F 1
H27K H 0.466808 0.836805 0.888252 0.107 Uiso 0.25 1 calc R U P F 1
H27L H 0.475799 0.790010 0.962749 0.107 Uiso 0.25 1 calc R U P F 1
O14W O 0.500000 1.380(5) 0.500000 0.12(2) Uiso 0.5 2 d S . P O 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 O1 2.086(10) . ?
Zr1 O2 2.090(11) 2_656 ?
Zr1 O1W 2.218(12) . ?
Zr1 O2W 2.222(12) . ?
Zr1 O2H 2.241(12) . ?
Zr1 O48 2.255(12) . ?
Zr1 O18 2.255(11) . ?
Zr1 O1H 2.257(12) . ?
Zr1 Zr3 3.511(2) 2_656 ?
Zr1 Zr3 3.5108(19) . ?
Zr1 Zr2 3.538(2) . ?
Zr1 Zr4 3.545(2) . ?
Zr2 O1 2.081(12) . ?
Zr2 O1 2.081(12) 2_656 ?
Zr2 O4W 2.210(11) . ?
Zr2 O4W 2.210(11) 2_656 ?
Zr2 O1H 2.239(11) . ?
Zr2 O1H 2.239(11) 2_656 ?
Zr2 O28 2.263(13) . ?
Zr2 O28 2.263(13) 2_656 ?
Zr2 Zr3 3.506(2) 2_656 ?
Zr2 Zr3 3.506(2) . ?
Zr3 O2 2.031(12) . ?
Zr3 O1 2.062(11) . ?
Zr3 O29 2.177(13) . ?
Zr3 O38 2.200(12) . ?
Zr3 O49 2.206(9) . ?
Zr3 O19 2.206(8) 2_656 ?
Zr3 O1H 2.345(12) 2_656 ?
Zr3 O2H 2.354(11) . ?
Zr3 Zr4 3.509(2) . ?
Zr4 O2 2.092(11) . ?
Zr4 O2 2.092(12) 2_656 ?
Zr4 O3W 2.188(12) 2_656 ?
Zr4 O3W 2.188(12) . ?
Zr4 O2H 2.224(11) 2_656 ?
Zr4 O2H 2.224(11) . ?
Zr4 O39 2.282(15) 2_656 ?
Zr4 O39 2.282(15) . ?
O1H H1H 1.0000 . ?
O2H H2H 1.0000 . ?
O1W H1WA 0.9010 . ?
O1W H1WB 1.0236 . ?
O2W H2WA 0.8836 . ?
O2W H2WB 0.8715 . ?
O3W H3WA 0.9462 . ?
O3W H3WB 0.7633 . ?
O4W H4WA 0.9351 . ?
O4W H4WB 0.8941 . ?
O18 C11 1.25(2) . ?
O19 C11 1.253(17) . ?
C11 C12 1.51(2) . ?
C12 N13 1.49(2) . ?
C12 C14 1.54(3) . ?
C12 H12 1.0000 . ?
N13 H13A 0.9261 . ?
N13 H13B 0.9148 . ?
N13 H13C 0.8994 . ?
C14 C15 1.50(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 S16 1.834(19) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
S16 C17 1.817(19) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 H17D 0.9800 . ?
C17 H17E 0.9800 . ?
C17 H17F 0.9800 . ?
C21 O28 1.24(2) . ?
C21 O29 1.31(2) . ?
C21 C22 1.54(3) . ?
C22 C24A 1.49(4) . ?
C22 N23 1.52(2) . ?
C22 C24 1.62(5) . ?
C22 H22 1.0000 . ?
C22 H22A 1.0000 . ?
N23 H23A 0.8152 . ?
N23 H23B 1.0085 . ?
N23 H23C 0.9258 . ?
C24 C25 1.38(6) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 S26 1.82(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
S26 C27 1.76(5) . ?
O38 C31 1.25(2) . ?
O39 C31 1.29(2) . ?
C31 C32 1.42(5) . ?
C31 C32A 1.58(6) . ?
C32 N33 1.44(5) . ?
C32 C34 1.64(7) . ?
C32 H32 1.0000 . ?
N33 H33A 0.8740 . ?
N33 H33B 0.9234 . ?
N33 H33C 0.8643 . ?
C34 C35 1.52(8) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 S36 1.92(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
S36 C37 1.92(5) . ?
C37A S36A 1.75(6) . ?
C37A H37A 0.9800 . ?
C37A H37B 0.9800 . ?
C37A H37C 0.9800 . ?
C37A H37D 0.9800 . ?
C37A H37E 0.9800 . ?
C37A H37F 0.9800 . ?
C37 H37G 0.9800 . ?
C37 H37H 0.9800 . ?
C37 H37I 0.9800 . ?
C37 H37J 0.9800 . ?
C37 H37K 0.9800 . ?
C37 H37L 0.9800 . ?
O48 C41 1.246(19) . ?
O49 C41 1.266(16) . ?
C41 C42 1.54(2) . ?
C42 N43 1.503(19) . ?
C42 C44 1.53(3) . ?
C42 H42 1.0000 . ?
N43 H43A 0.9804 . ?
N43 H43B 0.9578 . ?
N43 H43C 0.8372 . ?
C44 C45 1.53(2) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 S46 1.82(2) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
S46 C47 1.76(3) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C47 H47D 0.9800 . ?
C47 H47E 0.9800 . ?
C47 H47F 0.9800 . ?
C32A C34A 1.50(6) . ?
C32A N33A 1.58(6) . ?
C32A H32A 1.0000 . ?
N33A H33D 0.8555 . ?
N33A H33E 0.8580 . ?
N33A H33F 0.9290 . ?
C34A C35A 1.51(6) . ?
C34A H34C 0.9900 . ?
C34A H34D 0.9900 . ?
C35A S36A 1.95(5) . ?
C35A H35C 0.9900 . ?
C35A H35D 0.9900 . ?
C24A C25A 1.60(6) . ?
C24A H24C 0.9900 . ?
C24A H24D 0.9900 . ?
C25A S26A 1.78(5) . ?
C25A H25C 0.9900 . ?
C25A H25D 0.9900 . ?
S26A C27A 1.97(12) . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
C27 H27G 0.9800 . ?
C27 H27H 0.9800 . ?
C27 H27I 0.9800 . ?
C27 H27J 0.9800 . ?
C27 H27K 0.9800 . ?
C27 H27L 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
O1 Zr1 O2 92.7(5) . 2_656 ?
O1 Zr1 O1W 96.8(4) . . ?
O2 Zr1 O1W 145.5(5) 2_656 . ?
O1 Zr1 O2W 145.0(5) . . ?
O2 Zr1 O2W 97.7(5) 2_656 . ?
O1W Zr1 O2W 93.3(4) . . ?
O1 Zr1 O2H 73.3(4) . . ?
O2 Zr1 O2H 69.3(5) 2_656 . ?
O1W Zr1 O2H 145.1(5) . . ?
O2W Zr1 O2H 79.3(5) . . ?
O1 Zr1 O48 78.3(4) . . ?
O2 Zr1 O48 144.2(4) 2_656 . ?
O1W Zr1 O48 70.3(5) . . ?
O2W Zr1 O48 73.8(5) . . ?
O2H Zr1 O48 74.9(4) . . ?
O1 Zr1 O18 143.7(5) . . ?
O2 Zr1 O18 78.2(4) 2_656 . ?
O1W Zr1 O18 74.6(5) . . ?
O2W Zr1 O18 71.3(5) . . ?
O2H Zr1 O18 132.3(4) . . ?
O48 Zr1 O18 128.1(4) . . ?
O1 Zr1 O1H 69.8(5) . . ?
O2 Zr1 O1H 72.2(4) 2_656 . ?
O1W Zr1 O1H 80.2(5) . . ?
O2W Zr1 O1H 145.2(5) . . ?
O2H Zr1 O1H 124.2(4) . . ?
O48 Zr1 O1H 133.1(4) . . ?
O18 Zr1 O1H 73.9(4) . . ?
O1 Zr1 Zr3 82.7(4) . 2_656 ?
O2 Zr1 Zr3 31.1(3) 2_656 2_656 ?
O1W Zr1 Zr3 117.9(4) . 2_656 ?
O2W Zr1 Zr3 121.3(4) . 2_656 ?
O2H Zr1 Zr3 94.5(3) . 2_656 ?
O48 Zr1 Zr3 160.2(3) . 2_656 ?
O18 Zr1 Zr3 71.4(3) . 2_656 ?
O1H Zr1 Zr3 41.2(3) . 2_656 ?
O1 Zr1 Zr3 32.0(3) . . ?
O2 Zr1 Zr3 82.0(3) 2_656 . ?
O1W Zr1 Zr3 121.4(3) . . ?
O2W Zr1 Zr3 117.0(4) . . ?
O2H Zr1 Zr3 41.4(3) . . ?
O48 Zr1 Zr3 72.1(2) . . ?
O18 Zr1 Zr3 159.5(3) . . ?
O1H Zr1 Zr3 95.1(3) . . ?
Zr3 Zr1 Zr3 88.89(4) 2_656 . ?
O1 Zr1 Zr2 31.9(3) . . ?
O2 Zr1 Zr2 82.0(3) 2_656 . ?
O1W Zr1 Zr2 88.8(3) . . ?
O2W Zr1 Zr2 176.6(4) . . ?
O2H Zr1 Zr2 97.4(3) . . ?
O48 Zr1 Zr2 104.5(3) . . ?
O18 Zr1 Zr2 111.8(3) . . ?
O1H Zr1 Zr2 37.9(3) . . ?
Zr3 Zr1 Zr2 59.66(4) 2_656 . ?
Zr3 Zr1 Zr2 59.66(4) . . ?
O1 Zr1 Zr4 83.2(3) . . ?
O2 Zr1 Zr4 32.0(3) 2_656 . ?
O1W Zr1 Zr4 177.5(4) . . ?
O2W Zr1 Zr4 88.1(4) . . ?
O2H Zr1 Zr4 37.3(3) . . ?
O48 Zr1 Zr4 112.2(3) . . ?
O18 Zr1 Zr4 103.9(3) . . ?
O1H Zr1 Zr4 97.5(3) . . ?
Zr3 Zr1 Zr4 59.64(4) 2_656 . ?
Zr3 Zr1 Zr4 59.64(4) . . ?
Zr2 Zr1 Zr4 89.90(4) . . ?
O1 Zr2 O1 94.1(7) . 2_656 ?
O1 Zr2 O4W 100.1(5) . . ?
O1 Zr2 O4W 142.6(5) 2_656 . ?
O1 Zr2 O4W 142.6(5) . 2_656 ?
O1 Zr2 O4W 100.1(5) 2_656 2_656 ?
O4W Zr2 O4W 89.2(7) . 2_656 ?
O1 Zr2 O1H 70.2(5) . . ?
O1 Zr2 O1H 73.2(4) 2_656 . ?
O4W Zr2 O1H 79.4(5) . . ?
O4W Zr2 O1H 147.1(5) 2_656 . ?
O1 Zr2 O1H 73.2(4) . 2_656 ?
O1 Zr2 O1H 70.2(5) 2_656 2_656 ?
O4W Zr2 O1H 147.1(5) . 2_656 ?
O4W Zr2 O1H 79.4(5) 2_656 2_656 ?
O1H Zr2 O1H 125.2(6) . 2_656 ?
O1 Zr2 O28 76.9(5) . . ?
O1 Zr2 O28 145.6(4) 2_656 . ?
O4W Zr2 O28 71.6(5) . . ?
O4W Zr2 O28 71.8(5) 2_656 . ?
O1H Zr2 O28 131.0(4) . . ?
O1H Zr2 O28 75.4(4) 2_656 . ?
O1 Zr2 O28 145.6(4) . 2_656 ?
O1 Zr2 O28 76.9(5) 2_656 2_656 ?
O4W Zr2 O28 71.8(5) . 2_656 ?
O4W Zr2 O28 71.6(5) 2_656 2_656 ?
O1H Zr2 O28 75.4(4) . 2_656 ?
O1H Zr2 O28 131.0(4) 2_656 2_656 ?
O28 Zr2 O28 127.8(6) . 2_656 ?
O1 Zr2 Zr3 82.9(4) . 2_656 ?
O1 Zr2 Zr3 32.0(3) 2_656 2_656 ?
O4W Zr2 Zr3 116.0(4) . 2_656 ?
O4W Zr2 Zr3 125.2(4) 2_656 2_656 ?
O1H Zr2 Zr3 41.2(3) . 2_656 ?
O1H Zr2 Zr3 95.5(3) 2_656 2_656 ?
O28 Zr2 Zr3 159.5(3) . 2_656 ?
O28 Zr2 Zr3 72.0(3) 2_656 2_656 ?
O1 Zr2 Zr3 32.0(3) . . ?
O1 Zr2 Zr3 82.9(4) 2_656 . ?
O4W Zr2 Zr3 125.2(4) . . ?
O4W Zr2 Zr3 116.0(4) 2_656 . ?
O1H Zr2 Zr3 95.5(3) . . ?
O1H Zr2 Zr3 41.2(3) 2_656 . ?
O28 Zr2 Zr3 72.0(3) . . ?
O28 Zr2 Zr3 159.5(3) 2_656 . ?
Zr3 Zr2 Zr3 89.03(7) 2_656 . ?
O1 Zr2 Zr1 32.0(3) . . ?
O1 Zr2 Zr1 83.5(3) 2_656 . ?
O4W Zr2 Zr1 90.6(3) . . ?
O4W Zr2 Zr1 174.3(4) 2_656 . ?
O1H Zr2 Zr1 38.3(3) . . ?
O1H Zr2 Zr1 97.8(3) 2_656 . ?
O28 Zr2 Zr1 102.7(3) . . ?
O28 Zr2 Zr1 113.7(3) 2_656 . ?
Zr3 Zr2 Zr1 59.78(4) 2_656 . ?
Zr3 Zr2 Zr1 59.79(4) . . ?
O1 Zr2 Zr1 83.5(3) . 2_656 ?
O1 Zr2 Zr1 32.0(3) 2_656 2_656 ?
O4W Zr2 Zr1 174.3(4) . 2_656 ?
O4W Zr2 Zr1 90.6(3) 2_656 2_656 ?
O1H Zr2 Zr1 97.8(3) . 2_656 ?
O1H Zr2 Zr1 38.3(3) 2_656 2_656 ?
O28 Zr2 Zr1 113.7(3) . 2_656 ?
O28 Zr2 Zr1 102.7(3) 2_656 2_656 ?
Zr3 Zr2 Zr1 59.79(4) 2_656 2_656 ?
Zr3 Zr2 Zr1 59.78(4) . 2_656 ?
Zr1 Zr2 Zr1 90.22(7) . 2_656 ?
O2 Zr3 O1 94.8(5) . . ?
O2 Zr3 O29 144.7(5) . . ?
O1 Zr3 O29 83.0(5) . . ?
O2 Zr3 O38 83.9(5) . . ?
O1 Zr3 O38 144.6(4) . . ?
O29 Zr3 O38 117.6(4) . . ?
O2 Zr3 O49 142.5(5) . . ?
O1 Zr3 O49 83.7(4) . . ?
O29 Zr3 O49 72.6(5) . . ?
O38 Zr3 O49 76.6(5) . . ?
O2 Zr3 O19 84.5(4) . 2_656 ?
O1 Zr3 O19 142.3(4) . 2_656 ?
O29 Zr3 O19 76.6(5) . 2_656 ?
O38 Zr3 O19 73.0(5) . 2_656 ?
O49 Zr3 O19 118.8(4) . 2_656 ?
O2 Zr3 O1H 71.4(4) . 2_656 ?
O1 Zr3 O1H 71.3(4) . 2_656 ?
O29 Zr3 O1H 74.6(5) . 2_656 ?
O38 Zr3 O1H 139.2(4) . 2_656 ?
O49 Zr3 O1H 140.7(4) . 2_656 ?
O19 Zr3 O1H 72.8(4) 2_656 2_656 ?
O2 Zr3 O2H 70.7(4) . . ?
O1 Zr3 O2H 71.3(4) . . ?
O29 Zr3 O2H 139.1(4) . . ?
O38 Zr3 O2H 74.9(4) . . ?
O49 Zr3 O2H 73.3(4) . . ?
O19 Zr3 O2H 141.1(4) 2_656 . ?
O1H Zr3 O2H 123.1(4) 2_656 . ?
O2 Zr3 Zr2 83.6(3) . . ?
O1 Zr3 Zr2 32.4(3) . . ?
O29 Zr3 Zr2 75.8(4) . . ?
O38 Zr3 Zr2 166.5(4) . . ?
O49 Zr3 Zr2 110.9(3) . . ?
O19 Zr3 Zr2 110.8(3) 2_656 . ?
O1H Zr3 Zr2 39.0(3) 2_656 . ?
O2H Zr3 Zr2 96.1(3) . . ?
O2 Zr3 Zr4 32.2(3) . . ?
O1 Zr3 Zr4 84.5(3) . . ?
O29 Zr3 Zr4 166.6(4) . . ?
O38 Zr3 Zr4 75.6(4) . . ?
O49 Zr3 Zr4 110.9(3) . . ?
O19 Zr3 Zr4 111.0(3) 2_656 . ?
O1H Zr3 Zr4 96.8(3) 2_656 . ?
O2H Zr3 Zr4 38.6(3) . . ?
Zr2 Zr3 Zr4 91.01(5) . . ?
O2 Zr3 Zr1 32.1(3) . 2_656 ?
O1 Zr3 Zr1 84.5(3) . 2_656 ?
O29 Zr3 Zr1 113.1(3) . 2_656 ?
O38 Zr3 Zr1 109.7(3) . 2_656 ?
O49 Zr3 Zr1 166.1(2) . 2_656 ?
O19 Zr3 Zr1 75.1(3) 2_656 2_656 ?
O1H Zr3 Zr1 39.4(3) 2_656 2_656 ?
O2H Zr3 Zr1 96.0(3) . 2_656 ?
Zr2 Zr3 Zr1 60.56(4) . 2_656 ?
Zr4 Zr3 Zr1 60.67(4) . 2_656 ?
O2 Zr3 Zr1 83.8(3) . . ?
O1 Zr3 Zr1 32.4(3) . . ?
O29 Zr3 Zr1 109.5(3) . . ?
O38 Zr3 Zr1 112.9(3) . . ?
O49 Zr3 Zr1 75.0(2) . . ?
O19 Zr3 Zr1 166.2(3) 2_656 . ?
O1H Zr3 Zr1 96.5(3) 2_656 . ?
O2H Zr3 Zr1 39.0(3) . . ?
Zr2 Zr3 Zr1 60.55(4) . . ?
Zr4 Zr3 Zr1 60.67(4) . . ?
Zr1 Zr3 Zr1 91.11(4) 2_656 . ?
O2 Zr4 O2 91.7(6) . 2_656 ?
O2 Zr4 O3W 144.8(5) . 2_656 ?
O2 Zr4 O3W 98.7(4) 2_656 2_656 ?
O2 Zr4 O3W 98.7(4) . . ?
O2 Zr4 O3W 144.8(5) 2_656 . ?
O3W Zr4 O3W 91.9(7) 2_656 . ?
O2 Zr4 O2H 69.6(4) . 2_656 ?
O2 Zr4 O2H 72.4(4) 2_656 2_656 ?
O3W Zr4 O2H 145.6(5) 2_656 2_656 ?
O3W Zr4 O2H 79.9(5) . 2_656 ?
O2 Zr4 O2H 72.4(4) . . ?
O2 Zr4 O2H 69.6(4) 2_656 . ?
O3W Zr4 O2H 79.9(5) 2_656 . ?
O3W Zr4 O2H 145.6(5) . . ?
O2H Zr4 O2H 124.3(6) 2_656 . ?
O2 Zr4 O39 144.3(4) . 2_656 ?
O2 Zr4 O39 78.6(4) 2_656 2_656 ?
O3W Zr4 O39 70.9(5) 2_656 2_656 ?
O3W Zr4 O39 73.4(5) . 2_656 ?
O2H Zr4 O39 74.8(4) 2_656 2_656 ?
O2H Zr4 O39 132.4(4) . 2_656 ?
O2 Zr4 O39 78.6(4) . . ?
O2 Zr4 O39 144.3(4) 2_656 . ?
O3W Zr4 O39 73.4(5) 2_656 . ?
O3W Zr4 O39 70.9(5) . . ?
O2H Zr4 O39 132.4(4) 2_656 . ?
O2H Zr4 O39 74.8(4) . . ?
O39 Zr4 O39 127.7(6) 2_656 . ?
O2 Zr4 Zr3 31.1(3) . . ?
O2 Zr4 Zr3 82.0(3) 2_656 . ?
O3W Zr4 Zr3 117.3(4) 2_656 . ?
O3W Zr4 Zr3 122.2(4) . . ?
O2H Zr4 Zr3 94.8(3) 2_656 . ?
O2H Zr4 Zr3 41.3(3) . . ?
O39 Zr4 Zr3 160.0(3) 2_656 . ?
O39 Zr4 Zr3 71.9(3) . . ?
O2 Zr4 Zr3 82.0(3) . 2_656 ?
O2 Zr4 Zr3 31.1(3) 2_656 2_656 ?
O3W Zr4 Zr3 122.2(4) 2_656 2_656 ?
O3W Zr4 Zr3 117.3(4) . 2_656 ?
O2H Zr4 Zr3 41.4(3) 2_656 2_656 ?
O2H Zr4 Zr3 94.8(3) . 2_656 ?
O39 Zr4 Zr3 71.9(3) 2_656 2_656 ?
O39 Zr4 Zr3 160.0(3) . 2_656 ?
Zr3 Zr4 Zr3 88.95(8) . 2_656 ?
O2 Zr4 Zr1 32.0(3) . 2_656 ?
O2 Zr4 Zr1 82.1(3) 2_656 2_656 ?
O3W Zr4 Zr1 176.8(4) 2_656 2_656 ?
O3W Zr4 Zr1 89.1(3) . 2_656 ?
O2H Zr4 Zr1 37.6(3) 2_656 2_656 ?
O2H Zr4 Zr1 97.6(3) . 2_656 ?
O39 Zr4 Zr1 112.3(3) 2_656 2_656 ?
O39 Zr4 Zr1 104.1(3) . 2_656 ?
Zr3 Zr4 Zr1 59.69(4) . 2_656 ?
Zr3 Zr4 Zr1 59.70(4) 2_656 2_656 ?
O2 Zr4 Zr1 82.1(3) . . ?
O2 Zr4 Zr1 32.0(3) 2_656 . ?
O3W Zr4 Zr1 89.1(3) 2_656 . ?
O3W Zr4 Zr1 176.8(4) . . ?
O2H Zr4 Zr1 97.6(3) 2_656 . ?
O2H Zr4 Zr1 37.6(3) . . ?
O39 Zr4 Zr1 104.1(3) 2_656 . ?
O39 Zr4 Zr1 112.3(3) . . ?
Zr3 Zr4 Zr1 59.69(4) . . ?
Zr3 Zr4 Zr1 59.69(4) 2_656 . ?
Zr1 Zr4 Zr1 89.98(7) 2_656 . ?
Zr2 O1H Zr1 103.8(5) . . ?
Zr2 O1H Zr3 99.8(4) . 2_656 ?
Zr1 O1H Zr3 99.4(4) . 2_656 ?
Zr2 O1H H1H 117.0 . . ?
Zr1 O1H H1H 117.0 . . ?
Zr3 O1H H1H 117.0 2_656 . ?
Zr4 O2H Zr1 105.1(5) . . ?
Zr4 O2H Zr3 100.0(4) . . ?
Zr1 O2H Zr3 99.6(4) . . ?
Zr4 O2H H2H 116.5 . . ?
Zr1 O2H H2H 116.5 . . ?
Zr3 O2H H2H 116.5 . . ?
Zr1 O1W H1WA 117.9 . . ?
Zr1 O1W H1WB 124.2 . . ?
H1WA O1W H1WB 103.1 . . ?
Zr1 O2W H2WA 113.8 . . ?
Zr1 O2W H2WB 106.4 . . ?
H2WA O2W H2WB 110.0 . . ?
Zr4 O3W H3WA 112.6 . . ?
Zr4 O3W H3WB 126.7 . . ?
H3WA O3W H3WB 111.4 . . ?
Zr2 O4W H4WA 113.5 . . ?
Zr2 O4W H4WB 126.2 . . ?
H4WA O4W H4WB 108.2 . . ?
Zr3 O1 Zr2 115.6(4) . . ?
Zr3 O1 Zr1 115.6(5) . . ?
Zr2 O1 Zr1 116.2(6) . . ?
Zr3 O2 Zr1 116.8(5) . 2_656 ?
Zr3 O2 Zr4 116.7(5) . . ?
Zr1 O2 Zr4 116.0(6) 2_656 . ?
C11 O18 Zr1 135.1(9) . . ?
C11 O19 Zr3 131.0(11) . 2_656 ?
O19 C11 O18 125.9(14) . . ?
O19 C11 C12 117.0(15) . . ?
O18 C11 C12 117.1(13) . . ?
N13 C12 C11 109.5(15) . . ?
N13 C12 C14 112.2(13) . . ?
C11 C12 C14 112.3(13) . . ?
N13 C12 H12 107.5 . . ?
C11 C12 H12 107.5 . . ?
C14 C12 H12 107.5 . . ?
C12 N13 H13A 105.6 . . ?
C12 N13 H13B 106.8 . . ?
H13A N13 H13B 108.0 . . ?
C12 N13 H13C 113.7 . . ?
H13A N13 H13C 113.1 . . ?
H13B N13 H13C 109.3 . . ?
C15 C14 C12 117.5(13) . . ?
C15 C14 H14A 107.9 . . ?
C12 C14 H14A 107.9 . . ?
C15 C14 H14B 107.9 . . ?
C12 C14 H14B 107.9 . . ?
H14A C14 H14B 107.2 . . ?
C14 C15 S16 114.2(13) . . ?
C14 C15 H15A 108.7 . . ?
S16 C15 H15A 108.7 . . ?
C14 C15 H15B 108.7 . . ?
S16 C15 H15B 108.7 . . ?
H15A C15 H15B 107.6 . . ?
C17 S16 C15 100.6(10) . . ?
S16 C17 H17A 109.5 . . ?
S16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
S16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
H17D C17 H17E 109.5 . . ?
H17D C17 H17F 109.5 . . ?
H17E C17 H17F 109.5 . . ?
O28 C21 O29 127(2) . . ?
O28 C21 C22 121.5(17) . . ?
O29 C21 C22 111.2(19) . . ?
C24A C22 N23 106.5(18) . . ?
C24A C22 C21 109(2) . . ?
N23 C22 C21 106.8(17) . . ?
N23 C22 C24 115(2) . . ?
C21 C22 C24 119(2) . . ?
N23 C22 H22 104.7 . . ?
C21 C22 H22 104.7 . . ?
C24 C22 H22 104.7 . . ?
C24A C22 H22A 111.4 . . ?
N23 C22 H22A 111.4 . . ?
C21 C22 H22A 111.4 . . ?
C22 N23 H23A 110.5 . . ?
C22 N23 H23B 110.3 . . ?
H23A N23 H23B 99.0 . . ?
C22 N23 H23C 109.0 . . ?
H23A N23 H23C 106.6 . . ?
H23B N23 H23C 120.8 . . ?
C25 C24 C22 119(3) . . ?
C25 C24 H24A 107.5 . . ?
C22 C24 H24A 107.5 . . ?
C25 C24 H24B 107.5 . . ?
C22 C24 H24B 107.5 . . ?
H24A C24 H24B 107.0 . . ?
C24 C25 S26 114(3) . . ?
C24 C25 H25A 108.6 . . ?
S26 C25 H25A 108.6 . . ?
C24 C25 H25B 108.6 . . ?
S26 C25 H25B 108.6 . . ?
H25A C25 H25B 107.6 . . ?
C27 S26 C25 104(2) . . ?
C31 O38 Zr3 132.5(13) . . ?
C31 O39 Zr4 133.4(11) . . ?
O38 C31 O39 126.2(18) . . ?
O38 C31 C32 122(3) . . ?
O39 C31 C32 112(2) . . ?
O38 C31 C32A 109(2) . . ?
O39 C31 C32A 125(2) . . ?
C31 C32 N33 114(3) . . ?
C31 C32 C34 105(3) . . ?
N33 C32 C34 114(3) . . ?
C31 C32 H32 108.0 . . ?
N33 C32 H32 108.0 . . ?
C34 C32 H32 108.0 . . ?
C32 N33 H33A 110.1 . . ?
C32 N33 H33B 104.4 . . ?
H33A N33 H33B 107.1 . . ?
C32 N33 H33C 114.4 . . ?
H33A N33 H33C 106.0 . . ?
H33B N33 H33C 114.6 . . ?
C35 C34 C32 117(5) . . ?
C35 C34 H34A 108.0 . . ?
C32 C34 H34A 108.0 . . ?
C35 C34 H34B 108.0 . . ?
C32 C34 H34B 108.0 . . ?
H34A C34 H34B 107.3 . . ?
C34 C35 S36 117(4) . . ?
C34 C35 H35A 108.0 . . ?
S36 C35 H35A 108.0 . . ?
C34 C35 H35B 108.0 . . ?
S36 C35 H35B 108.0 . . ?
H35A C35 H35B 107.2 . . ?
C35 S36 C37 106(2) . . ?
S36A C37A H37A 109.5 . . ?
S36A C37A H37B 109.5 . . ?
H37A C37A H37B 109.5 . . ?
S36A C37A H37C 109.5 . . ?
H37A C37A H37C 109.5 . . ?
H37B C37A H37C 109.5 . . ?
S36A C37A H37D 109.5 . . ?
S36A C37A H37E 109.5 . . ?
H37D C37A H37E 109.5 . . ?
S36A C37A H37F 109.5 . . ?
H37D C37A H37F 109.5 . . ?
H37E C37A H37F 109.5 . . ?
S36 C37 H37G 109.5 . . ?
S36 C37 H37H 109.5 . . ?
H37G C37 H37H 109.5 . . ?
S36 C37 H37I 109.5 . . ?
H37G C37 H37I 109.5 . . ?
H37H C37 H37I 109.5 . . ?
H37J C37 H37K 109.5 . . ?
H37J C37 H37L 109.5 . . ?
H37K C37 H37L 109.5 . . ?
C41 O48 Zr1 133.2(9) . . ?
C41 O49 Zr3 131.0(10) . . ?
O48 C41 O49 127.7(14) . . ?
O48 C41 C42 118.8(13) . . ?
O49 C41 C42 113.3(14) . . ?
N43 C42 C44 111.8(16) . . ?
N43 C42 C41 106.9(14) . . ?
C44 C42 C41 109.4(15) . . ?
N43 C42 H42 109.6 . . ?
C44 C42 H42 109.6 . . ?
C41 C42 H42 109.6 . . ?
C42 N43 H43A 115.2 . . ?
C42 N43 H43B 108.4 . . ?
H43A N43 H43B 109.9 . . ?
C42 N43 H43C 108.5 . . ?
H43A N43 H43C 100.9 . . ?
H43B N43 H43C 114.0 . . ?
C42 C44 C45 114.0(17) . . ?
C42 C44 H44A 108.7 . . ?
C45 C44 H44A 108.7 . . ?
C42 C44 H44B 108.7 . . ?
C45 C44 H44B 108.7 . . ?
H44A C44 H44B 107.6 . . ?
C44 C45 S46 115.0(14) . . ?
C44 C45 H45A 108.5 . . ?
S46 C45 H45A 108.5 . . ?
C44 C45 H45B 108.5 . . ?
S46 C45 H45B 108.5 . . ?
H45A C45 H45B 107.5 . . ?
C47 S46 C45 102.8(12) . . ?
S46 C47 H47A 109.5 . . ?
S46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
S46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
H47D C47 H47E 109.5 . . ?
H47D C47 H47F 109.5 . . ?
H47E C47 H47F 109.5 . . ?
C34A C32A N33A 99(3) . . ?
C34A C32A C31 117(4) . . ?
N33A C32A C31 105(3) . . ?
C34A C32A H32A 111.6 . . ?
N33A C32A H32A 111.6 . . ?
C31 C32A H32A 111.6 . . ?
C32A N33A H33D 108.3 . . ?
C32A N33A H33E 109.4 . . ?
H33D N33A H33E 112.5 . . ?
C32A N33A H33F 107.4 . . ?
H33D N33A H33F 105.6 . . ?
H33E N33A H33F 113.4 . . ?
C32A C34A C35A 110(4) . . ?
C32A C34A H34C 109.7 . . ?
C35A C34A H34C 109.7 . . ?
C32A C34A H34D 109.7 . . ?
C35A C34A H34D 109.7 . . ?
H34C C34A H34D 108.2 . . ?
C34A C35A S36A 106(3) . . ?
C34A C35A H35C 110.6 . . ?
S36A C35A H35C 110.6 . . ?
C34A C35A H35D 110.6 . . ?
S36A C35A H35D 110.6 . . ?
H35C C35A H35D 108.7 . . ?
C37A S36A C35A 103(2) . . ?
C21 O28 Zr2 133.8(12) . . ?
C21 O29 Zr3 129.8(14) . . ?
C22 C24A C25A 116(3) . . ?
C22 C24A H24C 108.3 . . ?
C25A C24A H24C 108.3 . . ?
C22 C24A H24D 108.3 . . ?
C25A C24A H24D 108.3 . . ?
H24C C24A H24D 107.4 . . ?
C24A C25A S26A 115(3) . . ?
C24A C25A H25C 108.4 . . ?
S26A C25A H25C 108.4 . . ?
C24A C25A H25D 108.4 . . ?
S26A C25A H25D 108.4 . . ?
H25C C25A H25D 107.5 . . ?
C25A S26A C27A 92(4) . . ?
S26A C27A H27A 109.5 . . ?
S26A C27A H27B 109.5 . . ?
H27A C27A H27B 109.5 . . ?
S26A C27A H27C 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
H27D C27A H27E 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
S26 C27 H27G 109.5 . . ?
S26 C27 H27H 109.5 . . ?
H27G C27 H27H 109.5 . . ?
S26 C27 H27I 109.5 . . ?
H27G C27 H27I 109.5 . . ?
H27H C27 H27I 109.5 . . ?
H27J C27 H27K 109.5 . . ?
H27J C27 H27L 109.5 . . ?
H27K C27 H27L 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 O19 C11 O18 -16(3) 2_656 . . . ?
Zr3 O19 C11 C12 163.1(12) 2_656 . . . ?
Zr1 O18 C11 O19 5(3) . . . . ?
Zr1 O18 C11 C12 -174.5(11) . . . . ?
O19 C11 C12 N13 -179.0(16) . . . . ?
O18 C11 C12 N13 1(2) . . . . ?
O19 C11 C12 C14 -54(2) . . . . ?
O18 C11 C12 C14 125.9(17) . . . . ?
N13 C12 C14 C15 -66(2) . . . . ?
C11 C12 C14 C15 169.7(16) . . . . ?
C12 C14 C15 S16 -49(2) . . . . ?
C14 C15 S16 C17 -59.1(16) . . . . ?
O28 C21 C22 C24A 110(2) . . . . ?
O29 C21 C22 C24A -70(2) . . . . ?
O28 C21 C22 N23 -5(2) . . . . ?
O29 C21 C22 N23 175.0(13) . . . . ?
O28 C21 C22 C24 128(3) . . . . ?
O29 C21 C22 C24 -52(3) . . . . ?
N23 C22 C24 C25 -77(4) . . . . ?
C21 C22 C24 C25 154(3) . . . . ?
C22 C24 C25 S26 -71(4) . . . . ?
C24 C25 S26 C27 -72(4) . . . . ?
Zr3 O38 C31 O39 3(3) . . . . ?
Zr3 O38 C31 C32 -176(2) . . . . ?
Zr3 O38 C31 C32A -174(2) . . . . ?
Zr4 O39 C31 O38 4(3) . . . . ?
Zr4 O39 C31 C32 -176.2(18) . . . . ?
Zr4 O39 C31 C32A -179(2) . . . . ?
O38 C31 C32 N33 178(2) . . . . ?
O39 C31 C32 N33 -1(3) . . . . ?
O38 C31 C32 C34 -56(4) . . . . ?
O39 C31 C32 C34 124(3) . . . . ?
C31 C32 C34 C35 61(5) . . . . ?
N33 C32 C34 C35 -174(4) . . . . ?
C32 C34 C35 S36 54(6) . . . . ?
Zr1 O48 C41 O49 -11(3) . . . . ?
Zr1 O48 C41 C42 173.5(13) . . . . ?
Zr3 O49 C41 O48 0(4) . . . . ?
Zr3 O49 C41 C42 175.6(13) . . . . ?
O48 C41 C42 N43 -1(3) . . . . ?
O49 C41 C42 N43 -177.1(17) . . . . ?
O48 C41 C42 C44 120.0(19) . . . . ?
O49 C41 C42 C44 -56(2) . . . . ?
N43 C42 C44 C45 -68(2) . . . . ?
C41 C42 C44 C45 174.0(16) . . . . ?
C42 C44 C45 S46 -56(2) . . . . ?
C44 C45 S46 C47 -66.2(18) . . . . ?
O38 C31 C32A C34A -69(4) . . . . ?
O39 C31 C32A C34A 114(4) . . . . ?
O38 C31 C32A N33A -178(2) . . . . ?
O39 C31 C32A N33A 6(4) . . . . ?
N33A C32A C34A C35A -165(3) . . . . ?
C31 C32A C34A C35A 83(5) . . . . ?
C32A C34A C35A S36A 62(4) . . . . ?
O29 C21 O28 Zr2 -4(3) . . . . ?
C22 C21 O28 Zr2 175.8(11) . . . . ?
O28 C21 O29 Zr3 14(3) . . . . ?
C22 C21 O29 Zr3 -165.7(10) . . . . ?
N23 C22 C24A C25A -172(3) . . . . ?
C21 C22 C24A C25A 73(4) . . . . ?
C22 C24A C25A S26A 47(5) . . . . ?
C24A C25A S26A C27A 64(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1H H1H O12W 1.00 1.75 2.749(18) 177.9 2_656 yes
O2H H2H Cl6 1.00 2.15 3.140(14) 170.0 . yes
O1W H1WA Cl2 0.90 2.18 3.071(14) 168.0 . yes
O1W H1WB Cl4 1.02 2.14 3.089(15) 152.8 . yes
O2W H2WA Cl1 0.88 2.28 3.069(14) 148.3 . yes
O2W H2WB Cl6 0.87 2.39 3.261(16) 177.7 . yes
O3W H3WA O6W 0.95 1.78 2.69(2) 158.9 2_656 yes
O3W H3WB O15W 0.76 1.98 2.737(19) 172.5 2_656 yes
O4W H4WA Cl3 0.94 2.33 3.228(14) 160.8 2_656 yes
O4W H4WB O5W 0.89 1.84 2.73(2) 175.6 . yes
C12 H12 S16 1.00 2.75 3.23(2) 110.0 . yes
N13 H13A Cl2 0.93 2.27 3.180(17) 168.9 . yes
N13 H13B Cl3 0.91 2.30 3.170(15) 158.0 3_454 yes
N13 H13C Cl1 0.90 2.33 3.187(18) 158.2 . yes
C14 H14B S36^a 0.99 2.97 3.87(2) 151.9 2_656 yes
C15 H15B Cl3 0.99 2.90 3.624(18) 130.3 3_454 yes
C17 H17A O9W 0.98 2.56 3.48(5) 157.4 4_545 yes
C17 H17D S36^a 0.98 2.71 3.65(3) 160.3 2_656 yes
C17 H17D S36A^b 0.98 2.97 3.86(3) 151.9 2_656 yes
C22 H22^a O11W 1.00 2.49 3.27(4) 133.7 4_546 yes
N23 H23A Cl3 0.82 2.33 3.145(16) 178.9 . yes
N23 H23B O5W 1.01 1.89 2.89(2) 167.9 . yes
N23 H23C Cl5 0.93 2.30 3.150(17) 152.7 4_546 yes
C25^a H25B^a Cl5 0.99 2.53 3.41(4) 148.0 4_546 yes
C32^a H32^a Cl2 1.00 2.81 3.57(4) 132.9 3 yes
N33^a H33A^a O15W 0.87 1.98 2.79(3) 154.6 2_656 yes
N33^a H33B^a Cl5 0.92 2.48 3.37(3) 162.8 4_556 yes
N33^a H33C^a O6W 0.86 2.00 2.78(3) 150.3 . yes
C34^a H34A^a Cl5 0.99 2.92 3.74(6) 140.8 4_556 yes
C34^a H34B^a Cl6 0.99 2.55 3.45(6) 150.3 . yes
C35^a H35A^a O38 0.99 2.21 2.77(6) 114.6 . yes
C35^a H35A^a O49 0.99 2.65 3.64(6) 177.5 . yes
C37A^b H37A^b Cl4 0.98 2.89 3.85(5) 165.4 3 yes
C37A^b H37F^b Cl2 0.98 2.88 3.73(6) 145.8 3 yes
C42 H42 O11W 1.00 2.61 3.55(4) 155.7 . yes
N43 H43A O7W^b 0.98 1.89 2.85(3) 166.9 . yes
N43 H43B Cl5 0.96 2.24 3.183(15) 168.9 . yes
N43 H43C Cl4 0.84 2.37 3.201(16) 174.2 . yes
C45 H45A Cl6 0.99 2.94 3.80(2) 146.7 4_546 yes
C45 H45B Cl5 0.99 2.90 3.67(2) 135.5 . yes
C47 H47D S26^a 0.98 2.93 3.86(3) 159.5 . yes
C47 H47D S26A^b 0.98 2.89 3.82(3) 159.5 . yes
C32A^b H32A^b Cl2 1.00 2.84 3.48(5) 122.6 3 yes
C32A^b H32A^b S36A^b 1.00 2.53 3.08(5) 114.1 . yes
N33A^b H33D^b O6W 0.86 2.19 3.01(4) 160.1 . yes
N33A^b H33E^b O15W 0.86 2.23 3.08(4) 172.1 2_656 yes
N33A^b H33F^b Cl5 0.93 2.29 3.08(3) 142.2 4_556 yes
C34A^b H34C^b Cl6 0.99 2.90 3.81(4) 153.6 . yes
C34A^b H34D^b Cl5 0.99 2.69 3.56(4) 146.3 4_556 yes
C35A^b H35C^b O38 0.99 2.49 3.12(5) 120.9 . yes
C24A^b H24D^b Cl5 0.99 2.89 3.73(4) 143.6 4_546 yes
C25A^b H25D^b Cl1 0.99 2.72 3.36(5) 122.7 3_545 yes
C27A^b H27A^b O9W 0.98 2.39 3.36(14) 172.3 4_546 yes

_refine_diff_density_max         1.368
_refine_diff_density_min         -1.446
_refine_diff_density_rms         0.172


####################################################################### 
# 
# 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_D-ZrTyr
_audit_block_doi                 10.5517/ccdc.csd.cc2jx6th
_database_code_depnum_ccdc_archive 'CCDC 2350817'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/d4cy00969j 2024
loop_
_audit_author_name
_audit_author_address
'Oscar Castillo'
;University of the Basque Country
Spain
;
_audit_update_record             
;
2024-04-24 deposited with the CCDC.	2024-09-25 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT043_D-ZrTyr             
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..      50.38 Check
RESPONSE: The difference is due to the lack of positioning of the hydrogen atoms of the crystallization water molecules.
;
_vrf_PLAT220_D-ZrTyr             
;
PROBLEM: NonSolvent   Resd 2  O   Ueq(max)/Ueq(min) Range        6.4 Ratio
RESPONSE: The quality of the data did not allow modelling the disorder apparently present in some of the carboxylato ligands and this is probably the reason for this alert.
;
_vrf_PLAT306_D-ZrTyr             
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O9W Check
RESPONSE: The quality of the data did not allow to locate the hydrogen atoms in the fourier difference map and only hydrogens that can be geometrically positioned have been included.
;
_vrf_PLAT430_D-ZrTyr             
;
PROBLEM: Short Inter D...A Contact  O9W      ..O19W     .       2.77 Ang.
RESPONSE: This distance clearly indicates the hydrogen bonding interaction between both water molecules. Due to the disorder it presents, it has been impossible to locate the hydrogens of these solvent molecules.
;
_vrf_PLAT934_D-ZrTyr             
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..          2 Check
RESPONSE: he diffraction data showed a small amount of unindexed peaks probably belonging to a very minor domain that was not considered during the data reduction procedure but could account for these outliers.
;
_vrf_PLAT220_D-ZrTyr_2           
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        3.3 Ratio
RESPONSE: The quality of the data did not allow modelling the disorder apparently present in some of the carboxylato ligands and this is probably the reason for this alert.
;
_vrf_PLAT430_D-ZrTyr_2           
;
PROBLEM: Short Inter D...A Contact  O22W     ..O29      .       2.87 Ang.
RESPONSE: This distance clearly indicates the hydrogen bonding interaction between both water molecules. Due to the disorder it presents, it has been impossible to locate the hydrogens of these solvent molecules.
;
# Added during the CSD deposition process: Wednesday 24 April 2024 08:22 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/7

_chemical_name_systematic        
"bis[octa(mu-D-tyrosine-kO:kO')tetra(mu3-3-hydroxido)tetra(mu3-oxido)Hexazirconium]dodecachloride-water (1/25)"
_chemical_formula_moiety         'C72 H108 O40 N8 Zr6, 12Cl, 25(H2O)'
_chemical_formula_sum            'C72 H158 Cl12 N8 O65 Zr6'
_chemical_formula_iupac          '[Zr6(C9H11NO3)8(OH)4(O)4(OH2)8]Cl12.25(H2O)'
_chemical_formula_weight         3148.77

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   28.1804(2)
_cell_length_b                   26.0321(2)
_cell_length_c                   17.6857(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     12974.1(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    30330
_cell_measurement_theta_min      1.723
_cell_measurement_theta_max      27.393
_cell_measurement_wavelength     0.71073

_cell_special_details            
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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.
;

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_F_000             6440
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    0.806
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.980
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Eos
_diffrn_detector_area_resol_mean 16.2439
_diffrn_reflns_number            89675
_diffrn_reflns_av_unetI/netI     0.0533
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.723
_diffrn_reflns_theta_max         27.393
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.907
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             26747
_reflns_number_gt                22910
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.797
_reflns_Friedel_fraction_max     0.869
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0669P)²+26.0490P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 8911 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.013(11)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         26747
_refine_ls_number_parameters     1445
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0500
_refine_ls_wR_factor_ref         0.1342
_refine_ls_wR_factor_gt          0.1251
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.45297(2) 0.41859(2) 0.04630(4) 0.01660(15) Uani 1 1 d . . . . .
Zr2 Zr 0.57532(2) 0.44919(2) 0.04523(4) 0.01636(15) Uani 1 1 d . . . . .
Zr3 Zr 0.500000 0.500000 0.18432(5) 0.01539(19) Uani 1 2 d S T P . .
Zr4 Zr 0.500000 0.500000 -0.09419(5) 0.01662(19) Uani 1 2 d S T P . .
O1 O 0.51218(16) 0.44392(18) 0.1055(3) 0.0152(10) Uani 1 1 d . . . . .
O2 O 0.42865(18) 0.48243(17) 0.1220(3) 0.0161(10) Uani 1 1 d . . . . .
H2 H 0.400313 0.475448 0.154455 0.019 Uiso 1 1 calc R U . . .
O3 O 0.51682(18) 0.42289(18) -0.0300(3) 0.0184(11) Uani 1 1 d . . . . .
H3 H 0.519522 0.393867 -0.051917 0.022 Uiso 1 1 d . U . . .
O4 O 0.44835(18) 0.48688(17) -0.0137(3) 0.0175(11) Uani 1 1 d . . . . .
O1W O 0.3773(2) 0.3996(2) 0.0502(3) 0.0289(12) Uani 1 1 d . . . . .
H11W H 0.365465 0.386072 0.011058 0.043 Uiso 1 1 d . U . . .
H12W H 0.361001 0.387255 0.087219 0.043 Uiso 1 1 d . U . . .
O2W O 0.4781(2) 0.33883(18) 0.0458(3) 0.0244(12) Uani 1 1 d . . . . .
H21W H 0.463803 0.312233 0.067918 0.037 Uiso 1 1 d . U . . .
H22W H 0.490218 0.327257 0.002771 0.037 Uiso 1 1 d . U . . .
O3W O 0.5940(2) 0.36705(19) 0.0358(3) 0.0254(12) Uani 1 1 d . . . . .
H31W H 0.597644 0.346277 0.074130 0.038 Uiso 1 1 d . U . . .
H32W H 0.616546 0.356058 0.005469 0.038 Uiso 1 1 d . U . . .
O4W O 0.65000(19) 0.4707(2) 0.0538(3) 0.0246(12) Uani 1 1 d . . . . .
H41W H 0.666460 0.482511 0.016829 0.037 Uiso 1 1 d . U . . .
H42W H 0.670824 0.460506 0.085598 0.037 Uiso 1 1 d . U . . .
C11 C 0.4458(3) 0.3967(3) 0.2274(4) 0.0216(17) Uani 1 1 d . . . . .
C12 C 0.4287(3) 0.3599(3) 0.2904(5) 0.0259(18) Uani 1 1 d . . . . .
H12 H 0.457247 0.342947 0.313120 0.031 Uiso 1 1 calc R U . . .
N13 N 0.3989(3) 0.3194(3) 0.2546(4) 0.0321(17) Uani 1 1 d . . . . .
H13A H 0.384569 0.300356 0.291155 0.048 Uiso 1 1 calc R U . . .
H13B H 0.417589 0.298652 0.225691 0.048 Uiso 1 1 calc R U . . .
H13C H 0.376484 0.334406 0.224957 0.048 Uiso 1 1 calc R U . . .
C14 C 0.4023(4) 0.3876(3) 0.3530(5) 0.035(2) Uani 1 1 d . . . . .
H14A H 0.423490 0.413645 0.375723 0.042 Uiso 1 1 calc R U . . .
H14B H 0.374747 0.405814 0.330850 0.042 Uiso 1 1 calc R U . . .
C15 C 0.3851(4) 0.3524(3) 0.4137(5) 0.032(2) Uani 1 1 d . . . . .
C16 C 0.4150(4) 0.3347(4) 0.4702(5) 0.039(2) Uani 1 1 d . . . . .
H16 H 0.447081 0.345915 0.471006 0.046 Uiso 1 1 calc R U . . .
C17 C 0.3991(3) 0.3010(3) 0.5260(5) 0.035(2) Uani 1 1 d . . . . .
H17 H 0.420318 0.288526 0.563482 0.042 Uiso 1 1 calc R U . . .
C18 C 0.3525(3) 0.2860(3) 0.5260(5) 0.029(2) Uani 1 1 d . . . . .
C19 C 0.3216(3) 0.3041(3) 0.4728(5) 0.033(2) Uani 1 1 d . . . . .
H19 H 0.289259 0.293853 0.474572 0.039 Uiso 1 1 calc R U . . .
C20 C 0.3367(4) 0.3370(3) 0.4163(5) 0.036(2) Uani 1 1 d . . . . .
H20 H 0.314858 0.349234 0.379567 0.043 Uiso 1 1 calc R U . . .
O17 O 0.3375(2) 0.2538(2) 0.5843(4) 0.0325(14) Uani 1 1 d . . . . .
H17A H 0.308294 0.248106 0.579743 0.049 Uiso 1 1 calc R U . . .
O18 O 0.43835(19) 0.38305(18) 0.1605(3) 0.0209(11) Uani 1 1 d . . . . .
O19 O 0.46668(19) 0.43699(19) 0.2499(3) 0.0200(11) Uani 1 1 d . . . . .
C21 C 0.5904(3) 0.4310(3) 0.2256(5) 0.0216(16) Uani 1 1 d . . . . .
C22 C 0.6170(3) 0.4032(3) 0.2877(4) 0.0219(16) Uani 1 1 d . . . . .
H22 H 0.628454 0.428658 0.325867 0.026 Uiso 1 1 calc R U . . .
N23 N 0.6587(3) 0.3755(3) 0.2540(4) 0.0295(16) Uani 1 1 d . . . . .
H23A H 0.648195 0.348305 0.226341 0.044 Uiso 1 1 calc R U . . .
H23B H 0.677929 0.364071 0.291739 0.044 Uiso 1 1 calc R U . . .
H23C H 0.675128 0.397348 0.223614 0.044 Uiso 1 1 calc R U . . .
C24 C 0.5837(3) 0.3640(3) 0.3266(5) 0.032(2) Uani 1 1 d . . . . .
H24A H 0.555542 0.382396 0.346306 0.038 Uiso 1 1 calc R U . . .
H24B H 0.572556 0.338937 0.288428 0.038 Uiso 1 1 calc R U . . .
C25 C 0.6069(4) 0.3356(3) 0.3902(5) 0.035(2) Uani 1 1 d . . . . .
C26 C 0.6098(4) 0.3568(3) 0.4604(6) 0.047(3) Uani 1 1 d . . . . .
H26 H 0.598711 0.390879 0.467533 0.056 Uiso 1 1 calc R U . . .
C27 C 0.6286(5) 0.3302(4) 0.5227(6) 0.051(3) Uani 1 1 d . . . . .
H27 H 0.629633 0.345387 0.571576 0.061 Uiso 1 1 calc R U . . .
C28 C 0.6454(4) 0.2817(4) 0.5102(6) 0.040(2) Uani 1 1 d . . . . .
C29 C 0.6443(4) 0.2591(4) 0.4403(6) 0.042(2) Uani 1 1 d . . . . .
H29 H 0.656864 0.225531 0.433194 0.050 Uiso 1 1 calc R U . . .
C30 C 0.6246(3) 0.2859(3) 0.3796(6) 0.037(2) Uani 1 1 d . . . . .
H30 H 0.623211 0.270368 0.331040 0.044 Uiso 1 1 calc R U . . .
O27 O 0.6649(3) 0.2526(3) 0.5693(4) 0.054(2) Uani 1 1 d . . . . .
H27A H 0.660559 0.267951 0.610524 0.081 Uiso 1 1 calc R U . . .
O28 O 0.60067(18) 0.42133(19) 0.1587(3) 0.0198(11) Uani 1 1 d . . . . .
O29 O 0.55747(19) 0.46052(19) 0.2491(3) 0.0207(11) Uani 1 1 d . . . . .
C31 C 0.4381(3) 0.4007(3) -0.1337(5) 0.0243(17) Uani 1 1 d . . . . .
C32 C 0.4151(3) 0.3663(3) -0.1931(4) 0.0258(18) Uani 1 1 d . . . . .
H32 H 0.382767 0.380361 -0.204027 0.031 Uiso 1 1 calc R U . . .
N33 N 0.4091(3) 0.3142(3) -0.1589(4) 0.0344(18) Uani 1 1 d . . . . .
H33A H 0.438038 0.299009 -0.153972 0.052 Uiso 1 1 calc R U . . .
H33B H 0.390392 0.294667 -0.189405 0.052 Uiso 1 1 calc R U . . .
H33C H 0.395331 0.317251 -0.112638 0.052 Uiso 1 1 calc R U . . .
C34 C 0.4423(3) 0.3627(3) -0.2690(5) 0.031(2) Uani 1 1 d . . . . .
H34A H 0.476389 0.368933 -0.259260 0.037 Uiso 1 1 calc R U . . .
H34B H 0.439061 0.327342 -0.288903 0.037 Uiso 1 1 calc R U . . .
C35 C 0.4257(4) 0.3995(3) -0.3277(5) 0.034(2) Uani 1 1 d . . . . .
C36 C 0.4557(4) 0.4352(5) -0.3592(6) 0.055(3) Uani 1 1 d . . . . .
H36 H 0.486937 0.438829 -0.339723 0.066 Uiso 1 1 calc R U . . .
C37 C 0.4414(5) 0.4659(5) -0.4185(8) 0.072(4) Uani 1 1 d . . . . .
H37 H 0.463212 0.489728 -0.439779 0.086 Uiso 1 1 calc R U . . .
C38 C 0.3961(4) 0.4626(4) -0.4476(6) 0.046(2) Uani 1 1 d . . . . .
C39 C 0.3647(4) 0.4288(4) -0.4172(6) 0.040(2) Uani 1 1 d . . . . .
H39 H 0.333301 0.426443 -0.436362 0.048 Uiso 1 1 calc R U . . .
C40 C 0.3794(4) 0.3972(3) -0.3567(5) 0.036(2) Uani 1 1 d . . . . .
H40 H 0.357420 0.373860 -0.335036 0.043 Uiso 1 1 calc R U . . .
O37 O 0.3846(3) 0.4925(4) -0.5094(4) 0.067(2) Uani 1 1 d . . . . .
H37A H 0.408488 0.495520 -0.537520 0.100 Uiso 1 1 calc R U . . .
O38 O 0.4302(2) 0.38891(19) -0.0663(3) 0.0236(12) Uani 1 1 d . . . . .
O39 O 0.46177(19) 0.43920(19) -0.1571(3) 0.0226(12) Uani 1 1 d . . . . .
C41 C 0.5964(3) 0.4456(3) -0.1360(5) 0.0219(16) Uani 1 1 d . . . . .
C42 C 0.6332(3) 0.4369(3) -0.1986(4) 0.0235(17) Uani 1 1 d . . . . .
H42 H 0.620924 0.410135 -0.234155 0.028 Uiso 1 1 calc R U . . .
N43 N 0.6776(3) 0.4182(3) -0.1646(4) 0.0344(17) Uani 1 1 d . . . . .
H43A H 0.698593 0.410187 -0.201883 0.052 Uiso 1 1 calc R U . . .
H43B H 0.671457 0.389713 -0.136445 0.052 Uiso 1 1 calc R U . . .
H43C H 0.690107 0.443092 -0.134568 0.052 Uiso 1 1 calc R U . . .
C44 C 0.6415(3) 0.4863(3) -0.2426(5) 0.0285(19) Uani 1 1 d . . . . .
H44A H 0.611272 0.497054 -0.266395 0.034 Uiso 1 1 calc R U . . .
H44B H 0.651204 0.513660 -0.206943 0.034 Uiso 1 1 calc R U . . .
C45 C 0.6790(3) 0.4809(3) -0.3033(5) 0.0281(19) Uani 1 1 d . . . . .
C46 C 0.7208(3) 0.5089(3) -0.3009(5) 0.036(2) Uani 1 1 d . . . . .
H46 H 0.726989 0.530572 -0.258843 0.043 Uiso 1 1 calc R U . . .
C47 C 0.7539(3) 0.5058(4) -0.3591(6) 0.042(2) Uani 1 1 d . . . . .
H47 H 0.782235 0.525533 -0.357255 0.050 Uiso 1 1 calc R U . . .
C48 C 0.7452(4) 0.4738(4) -0.4192(5) 0.037(2) Uani 1 1 d . . . . .
C49 C 0.7040(4) 0.4448(3) -0.4227(5) 0.037(2) Uani 1 1 d . . . . .
H49 H 0.698468 0.422755 -0.464570 0.045 Uiso 1 1 calc R U . . .
C50 C 0.6709(3) 0.4483(4) -0.3650(5) 0.035(2) Uani 1 1 d . . . . .
H50 H 0.642613 0.428450 -0.367274 0.042 Uiso 1 1 calc R U . . .
O47 O 0.7782(3) 0.4724(3) -0.4766(4) 0.0483(18) Uani 1 1 d . . . . .
H47A H 0.765268 0.461653 -0.516417 0.072 Uiso 1 1 calc R U . . .
O48 O 0.6092(2) 0.4377(2) -0.0698(3) 0.0236(12) Uani 1 1 d . . . . .
O49 O 0.55635(19) 0.46168(19) -0.1580(3) 0.0213(11) Uani 1 1 d . . . . .
Zr5 Zr 0.93535(3) 0.43424(3) 0.14933(4) 0.01900(16) Uani 1 1 d . . . . .
Zr6 Zr 1.06059(3) 0.43037(3) 0.14887(4) 0.01964(16) Uani 1 1 d . . . . .
Zr7 Zr 1.000000 0.500000 0.28763(6) 0.0194(2) Uani 1 2 d S T P . .
Zr8 Zr 1.000000 0.500000 0.00931(5) 0.0188(2) Uani 1 2 d S T P . .
O5 O 0.9984(2) 0.44142(17) 0.2090(3) 0.0188(10) Uani 1 1 d . . . . .
O6 O 0.92706(18) 0.5023(2) 0.2243(3) 0.0206(10) Uani 1 1 d . . . . .
H6 H 0.897934 0.503396 0.256522 0.025 Uiso 1 1 calc R U . . .
O7 O 0.9979(2) 0.42163(18) 0.0736(3) 0.0209(10) Uani 1 1 d . . . . .
H7 H 0.997033 0.390027 0.041489 0.025 Uiso 1 1 calc R U . . .
O8 O 0.94627(17) 0.5018(2) 0.0890(3) 0.0190(10) Uani 1 1 d . . . . .
O5W O 0.8574(2) 0.4390(2) 0.1565(3) 0.0279(13) Uani 1 1 d . . . . .
H51W H 0.838467 0.423061 0.186126 0.042 Uiso 1 1 d . U . . .
H52W H 0.839362 0.449027 0.120050 0.042 Uiso 1 1 d . U . . .
O6W O 0.9356(2) 0.34902(19) 0.1436(3) 0.0294(13) Uani 1 1 d . . . . .
H61W H 0.926689 0.328403 0.108852 0.044 Uiso 1 1 d . U . . .
H62W H 0.944763 0.329198 0.179532 0.044 Uiso 1 1 d . U . . .
O7W O 1.0564(2) 0.3458(2) 0.1428(3) 0.0309(14) Uani 1 1 d . . . . .
H71W H 1.067320 0.326699 0.107366 0.046 Uiso 1 1 d . U . . .
H72W H 1.056544 0.325787 0.181713 0.046 Uiso 1 1 d . U . . .
O8W O 1.1385(2) 0.4245(2) 0.1567(4) 0.0340(14) Uani 1 1 d . . . . .
H81W H 1.158282 0.417340 0.120998 0.051 Uiso 1 1 d . U . . .
H82W H 1.156553 0.432669 0.193890 0.051 Uiso 1 1 d . U . . .
C51 C 0.9264(3) 0.4117(3) 0.3303(5) 0.0241(18) Uani 1 1 d . . . . .
C52 C 0.9069(3) 0.3751(3) 0.3892(5) 0.0252(18) Uani 1 1 d . . . . .
H52 H 0.934461 0.355824 0.410630 0.030 Uiso 1 1 calc R U . . .
N53 N 0.8757(3) 0.3371(3) 0.3522(4) 0.0332(17) Uani 1 1 d . . . . .
H53A H 0.852613 0.353723 0.325771 0.050 Uiso 1 1 calc R U . . .
H53B H 0.862029 0.316750 0.388007 0.050 Uiso 1 1 calc R U . . .
H53C H 0.893080 0.317326 0.320100 0.050 Uiso 1 1 calc R U . . .
C54 C 0.8824(3) 0.4024(3) 0.4551(5) 0.0316(19) Uani 1 1 d . . . . .
H54A H 0.903116 0.430544 0.473422 0.038 Uiso 1 1 calc R U . . .
H54B H 0.852456 0.418015 0.436943 0.038 Uiso 1 1 calc R U . . .
C55 C 0.8715(3) 0.3664(3) 0.5204(5) 0.0295(19) Uani 1 1 d . . . . .
C56 C 0.9080(3) 0.3471(3) 0.5646(5) 0.034(2) Uani 1 1 d . . . . .
H56 H 0.939791 0.356563 0.553405 0.041 Uiso 1 1 calc R U . . .
C57 C 0.8993(4) 0.3146(4) 0.6244(5) 0.038(2) Uani 1 1 d . . . . .
H57 H 0.924742 0.302035 0.654479 0.046 Uiso 1 1 calc R U . . .
C58 C 0.8530(3) 0.3003(3) 0.6402(5) 0.033(2) Uani 1 1 d . . . . .
C59 C 0.8163(3) 0.3189(3) 0.5974(5) 0.032(2) Uani 1 1 d . . . . .
H59 H 0.784617 0.309290 0.608806 0.039 Uiso 1 1 calc R U . . .
C60 C 0.8256(3) 0.3518(3) 0.5372(5) 0.0308(19) Uani 1 1 d . . . . .
H60 H 0.800032 0.364398 0.507399 0.037 Uiso 1 1 calc R U . . .
O57 O 0.8461(3) 0.2673(3) 0.7009(4) 0.0450(18) Uani 1 1 d . . . . .
H57A H 0.816900 0.261624 0.706235 0.068 Uiso 1 1 calc R U . . .
O58 O 0.9149(2) 0.4025(2) 0.2625(3) 0.0237(12) Uani 1 1 d . . . . .
O59 O 0.9538(2) 0.44666(19) 0.3521(3) 0.0227(11) Uani 1 1 d . . . . .
C61 C 1.0692(3) 0.4093(3) 0.3303(5) 0.0256(18) Uani 1 1 d . . . . .
C62 C 1.0816(3) 0.3730(3) 0.3942(5) 0.0291(19) Uani 1 1 d . . . . .
H62 H 1.098653 0.392165 0.434973 0.035 Uiso 1 1 calc R U . . .
N63 N 1.1122(3) 0.3311(3) 0.3652(4) 0.0328(18) Uani 1 1 d . . . . .
H63A H 1.095525 0.311650 0.331659 0.049 Uiso 1 1 calc R U . . .
H63B H 1.121929 0.311002 0.404386 0.049 Uiso 1 1 calc R U . . .
H63C H 1.137987 0.344804 0.341697 0.049 Uiso 1 1 calc R U . . .
C64 C 1.0332(3) 0.3529(4) 0.4250(5) 0.035(2) Uani 1 1 d . . . . .
H64A H 1.012427 0.382922 0.433797 0.042 Uiso 1 1 calc R U . . .
H64B H 1.018254 0.331931 0.384830 0.042 Uiso 1 1 calc R U . . .
C65 C 1.0338(3) 0.3211(3) 0.4968(5) 0.0282(19) Uani 1 1 d . . . . .
C66 C 1.0425(3) 0.3435(3) 0.5652(5) 0.033(2) Uani 1 1 d . . . . .
H66 H 1.052661 0.378285 0.566957 0.040 Uiso 1 1 calc R U . . .
C67 C 1.0367(3) 0.3161(3) 0.6333(5) 0.034(2) Uani 1 1 d . . . . .
H67 H 1.042656 0.331958 0.680724 0.040 Uiso 1 1 calc R U . . .
C68 C 1.0220(3) 0.2653(3) 0.6290(5) 0.0295(19) Uani 1 1 d . . . . .
C69 C 1.0155(3) 0.2416(3) 0.5598(5) 0.037(2) Uani 1 1 d . . . . .
H69 H 1.006855 0.206354 0.557639 0.045 Uiso 1 1 calc R U . . .
C70 C 1.0216(3) 0.2694(3) 0.4935(5) 0.034(2) Uani 1 1 d . . . . .
H70 H 1.017302 0.253158 0.445959 0.040 Uiso 1 1 calc R U . . .
O67 O 1.0125(3) 0.2361(2) 0.6923(4) 0.0425(18) Uani 1 1 d . . . . .
H67A H 1.020347 0.247542 0.735731 0.064 Uiso 1 1 d . U . . .
O68 O 1.0791(2) 0.3965(2) 0.2650(3) 0.0245(12) Uani 1 1 d . . . . .
O69 O 1.0467(2) 0.4495(2) 0.3516(3) 0.0276(12) Uani 1 1 d . . . . .
C71 C 0.9133(3) 0.4253(3) -0.0303(5) 0.0262(19) Uani 1 1 d . . . . .
C72 C 0.8785(3) 0.4052(3) -0.0875(5) 0.0267(18) Uani 1 1 d . . . . .
H72 H 0.861780 0.435374 -0.110398 0.032 Uiso 1 1 calc R U . . .
N73 N 0.8421(2) 0.3730(3) -0.0478(4) 0.0302(15) Uani 1 1 d . . . . .
H73A H 0.856783 0.346628 -0.023449 0.045 Uiso 1 1 calc R U . . .
H73B H 0.821269 0.360124 -0.082297 0.045 Uiso 1 1 calc R U . . .
H73C H 0.826173 0.392633 -0.013673 0.045 Uiso 1 1 calc R U . . .
C74 C 0.9015(3) 0.3744(3) -0.1523(5) 0.0319(19) Uani 1 1 d . . . . .
H74A H 0.930699 0.357672 -0.133221 0.038 Uiso 1 1 calc R U . . .
H74B H 0.879357 0.346935 -0.168452 0.038 Uiso 1 1 calc R U . . .
C75 C 0.9139(3) 0.4075(3) -0.2200(5) 0.034(2) Uani 1 1 d . . . . .
C76 C 0.9598(4) 0.4135(4) -0.2445(6) 0.049(3) Uani 1 1 d . . . . .
H76 H 0.984791 0.398219 -0.216248 0.059 Uiso 1 1 calc R U . . .
C77 C 0.9705(6) 0.4407(5) -0.3082(7) 0.069(4) Uani 1 1 d . . . . .
H77 H 1.002690 0.443919 -0.323647 0.083 Uiso 1 1 calc R U . . .
C78 C 0.9364(6) 0.4627(5) -0.3487(7) 0.074(4) Uani 1 1 d . . . . .
C79 C 0.8895(6) 0.4581(5) -0.3272(7) 0.075(5) Uani 1 1 d . . . . .
H79 H 0.865478 0.474552 -0.356013 0.090 Uiso 1 1 calc R U . . .
C80 C 0.8770(5) 0.4291(4) -0.2629(6) 0.056(3) Uani 1 1 d . . . . .
H80 H 0.844677 0.424414 -0.249084 0.067 Uiso 1 1 calc R U . . .
O77 O 0.9470(5) 0.4908(5) -0.4137(5) 0.122(5) Uani 1 1 d . . . . .
H77A H 0.923513 0.504424 -0.439201 0.183 Uiso 1 1 d . U . . .
O78 O 0.90553(19) 0.41231(19) 0.0377(3) 0.0227(12) Uani 1 1 d . . . . .
O79 O 0.9466(2) 0.4527(2) -0.0541(3) 0.0260(12) Uani 1 1 d . . . . .
C81 C 1.0775(3) 0.4180(3) -0.0335(5) 0.0240(17) Uani 1 1 d . . . . .
C82 C 1.1055(3) 0.3924(3) -0.0971(5) 0.0277(19) Uani 1 1 d . . . . .
H82 H 1.082557 0.375709 -0.132548 0.033 Uiso 1 1 calc R U . . .
N83 N 1.1364(3) 0.3520(3) -0.0637(5) 0.0377(19) Uani 1 1 d . . . . .
H83A H 1.158295 0.366844 -0.032914 0.057 Uiso 1 1 calc R U . . .
H83B H 1.151446 0.334636 -0.101423 0.057 Uiso 1 1 calc R U . . .
H83C H 1.118307 0.329710 -0.036467 0.057 Uiso 1 1 calc R U . . .
C84 C 1.1346(3) 0.4319(3) -0.1414(5) 0.0299(19) Uani 1 1 d . . . . .
H84A H 1.113096 0.458652 -0.161770 0.036 Uiso 1 1 calc R U . . .
H84B H 1.157376 0.448849 -0.106859 0.036 Uiso 1 1 calc R U . . .
C85 C 1.1612(3) 0.4072(3) -0.2055(5) 0.0291(19) Uani 1 1 d . . . . .
C86 C 1.1415(4) 0.4010(4) -0.2766(6) 0.039(2) Uani 1 1 d . . . . .
H86 H 1.110003 0.412872 -0.284938 0.047 Uiso 1 1 calc R U . . .
C87 C 1.1655(4) 0.3784(4) -0.3362(6) 0.046(3) Uani 1 1 d . . . . .
H87 H 1.151173 0.375391 -0.384582 0.055 Uiso 1 1 calc R U . . .
C88 C 1.2117(4) 0.3598(4) -0.3232(6) 0.049(3) Uani 1 1 d . . . . .
C89 C 1.2314(4) 0.3647(4) -0.2531(7) 0.046(3) Uani 1 1 d . . . . .
H89 H 1.262042 0.350966 -0.243675 0.055 Uiso 1 1 calc R U . . .
C90 C 1.2073(3) 0.3892(4) -0.1961(5) 0.038(2) Uani 1 1 d . . . . .
H90 H 1.222586 0.393963 -0.148698 0.045 Uiso 1 1 calc R U . . .
O87 O 1.2369(3) 0.3364(4) -0.3791(5) 0.068(3) Uani 1 1 d . . . . .
H87A H 1.223755 0.342020 -0.420937 0.103 Uiso 1 1 calc R U . . .
O88 O 1.0893(2) 0.4076(2) 0.0333(3) 0.0251(13) Uani 1 1 d . . . . .
O89 O 1.0446(2) 0.44748(19) -0.0543(3) 0.0241(12) Uani 1 1 d . . . . .
O9W O 0.6180(3) 0.3007(2) 0.1462(4) 0.0444(17) Uani 1 1 d . . . . .
O10W O 1.1993(2) 0.3988(3) 0.0440(5) 0.0521(19) Uani 1 1 d . . . . .
O11W O 0.7080(2) 0.4973(3) -0.0636(4) 0.0440(16) Uani 1 1 d . . . . .
O12W O 0.7144(2) 0.4307(3) 0.1486(4) 0.0404(16) Uani 1 1 d . . . . .
O13W O 0.8065(2) 0.3867(3) 0.2605(4) 0.0388(15) Uani 1 1 d . . . . .
O14W O 0.4421(2) 0.2634(2) 0.1327(4) 0.0369(15) Uani 1 1 d . . . . .
O15W O 0.9950(3) 0.3341(2) -0.0108(4) 0.0430(16) Uani 1 1 d . . . . .
O17W O 1.0932(3) 0.2790(2) 0.0397(4) 0.0483(18) Uani 1 1 d . . . . .
O16W O 1.0646(3) 0.2737(2) 0.2553(4) 0.0511(19) Uani 1 1 d . . . . .
O18W O 0.3385(3) 0.2745(3) -0.2551(4) 0.055(2) Uani 1 1 d . . . . .
O19W O 0.6901(3) 0.2344(3) 0.1041(6) 0.068(3) Uani 1 1 d . . . . .
O20W O 0.2525(3) 0.2175(3) 0.5883(5) 0.062(2) Uani 1 1 d . . . . .
O21W O 1.1980(4) 0.3530(4) -0.5205(6) 0.083(3) Uiso 1 1 d . . . . .
O22W O 0.4586(4) 0.5230(4) -0.5924(6) 0.078(3) Uiso 1 1 d . . . . .
O23W O 0.3160(4) 0.4867(4) -0.6140(6) 0.098(3) Uiso 1 1 d . . . . .
O24W O 0.2864(4) 0.2754(5) -0.0403(7) 0.110(4) Uiso 1 1 d . . . . .
O25W O 0.7553(5) 0.2368(5) 0.7246(7) 0.112(4) Uiso 1 1 d . . . . .
O26W O 0.7802(4) 0.3199(4) -0.1426(6) 0.090(3) Uiso 1 1 d . . . . .
O27W O 0.7520(5) 0.3829(5) -0.2618(8) 0.120(4) Uiso 1 1 d . . . . .
O28W O 0.1726(5) 0.2821(5) 0.1462(8) 0.120(4) Uiso 1 1 d . . . . .
O29W O 0.7604(3) 0.3528(3) 0.0665(5) 0.067(2) Uani 1 1 d . . . . .
O30W O 0.7677(4) 0.5081(4) 0.2111(6) 0.085(3) Uiso 1 1 d . . . . .
O31W O 0.8654(4) 0.5306(4) -0.5022(6) 0.086(3) Uiso 1 1 d . . . . .
Cl1 Cl 0.31326(10) 0.38660(12) -0.08424(16) 0.0543(7) Uani 1 1 d . . . . .
Cl2 Cl 0.52390(10) 0.31258(10) -0.10468(15) 0.0466(6) Uani 1 1 d . . . . .
Cl3 Cl 0.68069(15) 0.32171(13) -0.0529(2) 0.0833(12) Uani 1 1 d . . . . .
Cl4 Cl 0.74523(10) 0.29142(10) 0.22734(17) 0.0494(6) Uani 1 1 d . . . . .
Cl5 Cl 0.6621(2) 0.30580(14) 0.7241(2) 0.0978(15) Uani 1 1 d . . . . .
Cl6 Cl 0.89618(10) 0.27392(9) 0.02244(14) 0.0420(6) Uani 1 1 d . . . . .
Cl7 Cl 0.80359(9) 0.48304(9) 0.01634(14) 0.0387(5) Uani 1 1 d . . . . .
Cl8 Cl 0.95748(10) 0.27696(8) 0.27505(14) 0.0417(6) Uani 1 1 d . . . . .
Cl9 Cl 1.03972(10) 0.28656(9) 0.84399(14) 0.0448(6) Uani 1 1 d . . . . .
Cl10 Cl 0.73524(9) 0.40684(10) -0.61221(14) 0.0442(6) Uani 1 1 d . . . . .
Cl11 Cl 0.84598(16) 0.50430(19) 0.3293(3) 0.0404(10) Uani 0.5 1 d . . P A 1
Cl13 Cl 0.3028(3) 0.3738(3) 0.1729(4) 0.0739(19) Uiso 0.5 1 d . . P B 1
O34W O 1.2358(7) 0.4214(7) 0.3897(11) 0.072(5) Uiso 0.5 1 d . . P C 1
O35W O 1.1887(6) 0.3666(7) 0.2663(10) 0.029(4) Uiso 0.5 1 d . . P D 1
Cl12 Cl 1.2039(3) 0.3682(3) 0.2728(6) 0.065(3) Uani 0.5 1 d . . P E 2
O32W O 0.2539(5) 0.3174(5) 0.0899(7) 0.040(3) Uiso 0.5 1 d . . P F 2
O33W O 0.3277(5) 0.3617(5) 0.1715(7) 0.030(3) Uiso 0.5 1 d . . P G 2
Cl14 Cl 0.34048(16) 0.47254(14) 0.2291(2) 0.0282(9) Uani 0.5 1 d . . P H 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 O4 2.074(5) . ?
Zr1 O1 2.077(5) . ?
Zr1 O1W 2.189(6) . ?
Zr1 O2W 2.194(5) . ?
Zr1 O38 2.231(5) . ?
Zr1 O2 2.242(5) . ?
Zr1 O3 2.252(5) . ?
Zr1 O18 2.259(5) . ?
Zr1 Zr3 3.4937(9) . ?
Zr1 Zr4 3.5244(9) . ?
Zr1 Zr2 3.5331(9) 2_665 ?
Zr1 Zr2 3.5388(10) . ?
Zr2 O4 2.074(5) 2_665 ?
Zr2 O1 2.079(5) . ?
Zr2 O4W 2.183(5) . ?
Zr2 O3W 2.208(5) . ?
Zr2 O3 2.226(5) . ?
Zr2 O2 2.242(5) 2_665 ?
Zr2 O28 2.250(5) . ?
Zr2 O48 2.267(5) . ?
Zr2 Zr3 3.5079(9) . ?
Zr2 Zr4 3.5121(10) . ?
Zr3 O1 2.048(5) 2_665 ?
Zr3 O1 2.048(5) . ?
Zr3 O19 2.217(5) 2_665 ?
Zr3 O19 2.217(5) . ?
Zr3 O29 2.234(5) . ?
Zr3 O29 2.234(5) 2_665 ?
Zr3 O2 2.338(5) . ?
Zr3 O2 2.338(5) 2_665 ?
Zr4 O4 2.065(5) 2_665 ?
Zr4 O4 2.065(5) . ?
Zr4 O49 2.189(5) . ?
Zr4 O49 2.189(5) 2_665 ?
Zr4 O39 2.215(5) . ?
Zr4 O39 2.215(5) 2_665 ?
Zr4 O3 2.354(5) . ?
Zr4 O3 2.355(5) 2_665 ?
C11 O18 1.253(9) . ?
C11 O19 1.267(9) . ?
C11 C12 1.547(10) . ?
C12 N13 1.489(11) . ?
C12 C14 1.517(12) . ?
C14 C15 1.492(11) . ?
C15 C16 1.386(13) . ?
C15 C20 1.422(14) . ?
C16 C17 1.395(12) . ?
C17 C18 1.369(13) . ?
C18 C19 1.366(13) . ?
C18 O17 1.394(10) . ?
C19 C20 1.383(12) . ?
C21 O28 1.244(9) . ?
C21 O29 1.274(9) . ?
C21 C22 1.515(11) . ?
C22 N23 1.501(10) . ?
C22 C24 1.547(11) . ?
C24 C25 1.497(12) . ?
C25 C26 1.362(14) . ?
C25 C30 1.399(13) . ?
C26 C27 1.405(14) . ?
C27 C28 1.367(15) . ?
C28 C29 1.370(15) . ?
C28 O27 1.403(11) . ?
C29 C30 1.396(13) . ?
C31 O38 1.250(10) . ?
C31 O39 1.273(9) . ?
C31 C32 1.526(11) . ?
C32 N33 1.495(10) . ?
C32 C34 1.547(12) . ?
C34 C35 1.488(12) . ?
C35 C36 1.376(14) . ?
C35 C40 1.401(14) . ?
C36 C37 1.378(15) . ?
C37 C38 1.379(16) . ?
C38 C39 1.359(15) . ?
C38 O37 1.380(12) . ?
C39 C40 1.411(13) . ?
C41 O48 1.243(10) . ?
C41 O49 1.264(10) . ?
C41 C42 1.536(11) . ?
C42 N43 1.469(11) . ?
C42 C44 1.520(11) . ?
C44 C45 1.513(11) . ?
C45 C46 1.387(13) . ?
C45 C50 1.401(12) . ?
C46 C47 1.391(12) . ?
C47 C48 1.372(14) . ?
C48 O47 1.378(11) . ?
C48 C49 1.386(14) . ?
C49 C50 1.386(13) . ?
Zr5 O5 2.076(6) . ?
Zr5 O8 2.079(5) . ?
Zr5 O5W 2.204(6) . ?
Zr5 O78 2.220(6) . ?
Zr5 O6W 2.221(5) . ?
Zr5 O6 2.226(5) . ?
Zr5 O7 2.237(6) . ?
Zr5 O58 2.240(6) . ?
Zr5 Zr7 3.4974(10) . ?
Zr5 Zr8 3.5188(10) . ?
Zr5 Zr6 3.5265(9) 2_765 ?
Zr5 Zr6 3.5306(10) . ?
Zr6 O8 2.069(5) 2_765 ?
Zr6 O5 2.069(6) . ?
Zr6 O8W 2.206(6) . ?
Zr6 O7W 2.208(5) . ?
Zr6 O7 2.225(5) . ?
Zr6 O6 2.229(5) 2_765 ?
Zr6 O88 2.277(6) . ?
Zr6 O68 2.296(5) . ?
Zr6 Zr7 3.4962(10) . ?
Zr6 Zr8 3.5062(10) . ?
Zr7 O5 2.064(5) 2_765 ?
Zr7 O5 2.064(5) . ?
Zr7 O69 2.176(6) 2_765 ?
Zr7 O69 2.176(6) . ?
Zr7 O59 2.219(5) 2_765 ?
Zr7 O59 2.219(5) . ?
Zr7 O6 2.342(5) 2_765 ?
Zr7 O6 2.342(5) . ?
Zr8 O8 2.069(5) 2_765 ?
Zr8 O8 2.069(5) . ?
Zr8 O89 2.172(5) 2_765 ?
Zr8 O89 2.172(5) . ?
Zr8 O79 2.244(6) . ?
Zr8 O79 2.244(6) 2_765 ?
Zr8 O7 2.336(5) 2_765 ?
Zr8 O7 2.336(5) . ?
C51 O59 1.253(10) . ?
C51 O58 1.265(10) . ?
C51 C52 1.516(11) . ?
C52 N53 1.477(11) . ?
C52 C54 1.531(12) . ?
C54 C55 1.519(12) . ?
C55 C60 1.382(12) . ?
C55 C56 1.386(13) . ?
C56 C57 1.377(13) . ?
C57 C58 1.384(14) . ?
C58 C59 1.369(13) . ?
C58 O57 1.390(10) . ?
C59 C60 1.391(12) . ?
C61 O68 1.233(10) . ?
C61 O69 1.282(10) . ?
C61 C62 1.514(11) . ?
C62 N63 1.483(11) . ?
C62 C64 1.558(13) . ?
C64 C65 1.514(12) . ?
C65 C66 1.365(13) . ?
C65 C70 1.391(12) . ?
C66 C67 1.409(12) . ?
C67 C68 1.388(12) . ?
C68 O67 1.379(10) . ?
C68 C69 1.383(13) . ?
C69 C70 1.389(12) . ?
C71 O79 1.253(10) . ?
C71 O78 1.269(10) . ?
C71 C72 1.502(11) . ?
C72 N73 1.500(11) . ?
C72 C74 1.541(12) . ?
C74 C75 1.516(13) . ?
C75 C76 1.374(14) . ?
C75 C80 1.406(15) . ?
C76 C77 1.365(16) . ?
C77 C78 1.33(2) . ?
C78 C79 1.38(2) . ?
C78 O77 1.394(15) . ?
C79 C80 1.409(17) . ?
C81 O89 1.257(10) . ?
C81 O88 1.258(10) . ?
C81 C82 1.527(11) . ?
C82 N83 1.489(11) . ?
C82 C84 1.530(11) . ?
C84 C85 1.505(12) . ?
C85 C86 1.385(13) . ?
C85 C90 1.391(13) . ?
C86 C87 1.384(14) . ?
C87 C88 1.408(15) . ?
C88 O87 1.361(12) . ?
C88 C89 1.363(16) . ?
C89 C90 1.373(14) . ?

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
O4 Zr1 O1 92.1(2) . . ?
O4 Zr1 O1W 98.6(2) . . ?
O1 Zr1 O1W 146.9(2) . . ?
O4 Zr1 O2W 146.0(2) . . ?
O1 Zr1 O2W 92.5(2) . . ?
O1W Zr1 O2W 95.8(2) . . ?
O4 Zr1 O38 79.75(19) . . ?
O1 Zr1 O38 142.3(2) . . ?
O1W Zr1 O38 70.7(2) . . ?
O2W Zr1 O38 76.2(2) . . ?
O4 Zr1 O2 69.57(18) . . ?
O1 Zr1 O2 73.10(19) . . ?
O1W Zr1 O2 81.4(2) . . ?
O2W Zr1 O2 143.41(19) . . ?
O38 Zr1 O2 134.62(19) . . ?
O4 Zr1 O3 72.61(19) . . ?
O1 Zr1 O3 69.16(18) . . ?
O1W Zr1 O3 143.9(2) . . ?
O2W Zr1 O3 77.67(19) . . ?
O38 Zr1 O3 73.26(19) . . ?
O2 Zr1 O3 124.43(18) . . ?
O4 Zr1 O18 142.82(18) . . ?
O1 Zr1 O18 79.99(19) . . ?
O1W Zr1 O18 72.6(2) . . ?
O2W Zr1 O18 71.04(19) . . ?
O38 Zr1 O18 127.14(18) . . ?
O2 Zr1 O18 73.38(17) . . ?
O3 Zr1 O18 134.56(18) . . ?
O4 Zr1 Zr3 82.03(14) . . ?
O1 Zr1 Zr3 31.86(13) . . ?
O1W Zr1 Zr3 118.95(15) . . ?
O2W Zr1 Zr3 117.04(15) . . ?
O38 Zr1 Zr3 160.57(14) . . ?
O2 Zr1 Zr3 41.31(13) . . ?
O3 Zr1 Zr3 94.90(12) . . ?
O18 Zr1 Zr3 72.13(13) . . ?
O4 Zr1 Zr4 31.53(14) . . ?
O1 Zr1 Zr4 82.08(13) . . ?
O1W Zr1 Zr4 121.63(16) . . ?
O2W Zr1 Zr4 116.40(14) . . ?
O38 Zr1 Zr4 71.75(14) . . ?
O2 Zr1 Zr4 95.18(12) . . ?
O3 Zr1 Zr4 41.17(12) . . ?
O18 Zr1 Zr4 160.92(13) . . ?
Zr3 Zr1 Zr4 89.15(2) . . ?
O4 Zr1 Zr2 31.60(14) . 2_665 ?
O1 Zr1 Zr2 82.80(13) . 2_665 ?
O1W Zr1 Zr2 90.03(15) . 2_665 ?
O2W Zr1 Zr2 174.18(15) . 2_665 ?
O38 Zr1 Zr2 105.53(14) . 2_665 ?
O2 Zr1 Zr2 38.00(12) . 2_665 ?
O3 Zr1 Zr2 97.39(12) . 2_665 ?
O18 Zr1 Zr2 111.26(13) . 2_665 ?
Zr3 Zr1 Zr2 59.893(17) . 2_665 ?
Zr4 Zr1 Zr2 59.687(17) . 2_665 ?
O4 Zr1 Zr2 82.27(15) . . ?
O1 Zr1 Zr2 31.63(13) . . ?
O1W Zr1 Zr2 178.48(16) . . ?
O2W Zr1 Zr2 84.18(15) . . ?
O38 Zr1 Zr2 110.69(15) . . ?
O2 Zr1 Zr2 97.71(13) . . ?
O3 Zr1 Zr2 37.54(12) . . ?
O18 Zr1 Zr2 105.94(14) . . ?
Zr3 Zr1 Zr2 59.839(17) . . ?
Zr4 Zr1 Zr2 59.634(17) . . ?
Zr2 Zr1 Zr2 90.03(2) 2_665 . ?
O4 Zr2 O1 92.0(2) 2_665 . ?
O4 Zr2 O4W 98.0(2) 2_665 . ?
O1 Zr2 O4W 143.8(2) . . ?
O4 Zr2 O3W 144.7(2) 2_665 . ?
O1 Zr2 O3W 100.3(2) . . ?
O4W Zr2 O3W 91.4(2) . . ?
O4 Zr2 O3 73.04(19) 2_665 . ?
O1 Zr2 O3 69.63(18) . . ?
O4W Zr2 O3 146.6(2) . . ?
O3W Zr2 O3 80.41(19) . . ?
O4 Zr2 O2 69.58(18) 2_665 2_665 ?
O1 Zr2 O2 72.50(18) . 2_665 ?
O4W Zr2 O2 78.61(19) . 2_665 ?
O3W Zr2 O2 145.74(19) . 2_665 ?
O3 Zr2 O2 124.70(18) . 2_665 ?
O4 Zr2 O28 143.99(19) 2_665 . ?
O1 Zr2 O28 78.08(19) . . ?
O4W Zr2 O28 73.4(2) . . ?
O3W Zr2 O28 71.31(19) . . ?
O3 Zr2 O28 131.98(18) . . ?
O2 Zr2 O28 74.44(18) 2_665 . ?
O4 Zr2 O48 77.9(2) 2_665 . ?
O1 Zr2 O48 144.3(2) . . ?
O4W Zr2 O48 71.9(2) . . ?
O3W Zr2 O48 72.8(2) . . ?
O3 Zr2 O48 74.66(19) . . ?
O2 Zr2 O48 132.00(19) 2_665 . ?
O28 Zr2 O48 128.60(19) . . ?
O4 Zr2 Zr3 81.67(14) 2_665 . ?
O1 Zr2 Zr3 31.51(13) . . ?
O4W Zr2 Zr3 115.97(15) . . ?
O3W Zr2 Zr3 124.20(15) . . ?
O3 Zr2 Zr3 94.99(13) . . ?
O2 Zr2 Zr3 41.03(13) 2_665 . ?
O28 Zr2 Zr3 71.84(13) . . ?
O48 Zr2 Zr3 159.03(14) . . ?
O4 Zr2 Zr4 31.85(14) 2_665 . ?
O1 Zr2 Zr4 82.38(13) . . ?
O4W Zr2 Zr4 122.36(15) . . ?
O3W Zr2 Zr4 117.10(15) . . ?
O3 Zr2 Zr4 41.30(12) . . ?
O2 Zr2 Zr4 95.51(13) 2_665 . ?
O28 Zr2 Zr4 159.95(13) . . ?
O48 Zr2 Zr4 70.99(14) . . ?
Zr3 Zr2 Zr4 89.12(2) . . ?
O4 Zr2 Zr1 31.60(14) 2_665 2_665 ?
O1 Zr2 Zr1 82.44(13) . 2_665 ?
O4W Zr2 Zr1 88.15(14) . 2_665 ?
O3W Zr2 Zr1 175.91(15) . 2_665 ?
O3 Zr2 Zr1 97.80(13) . 2_665 ?
O2 Zr2 Zr1 37.99(12) 2_665 2_665 ?
O28 Zr2 Zr1 112.39(13) . 2_665 ?
O48 Zr2 Zr1 103.18(13) . 2_665 ?
Zr3 Zr2 Zr1 59.496(17) . 2_665 ?
Zr4 Zr2 Zr1 60.035(17) . 2_665 ?
O4 Zr2 Zr1 82.53(14) 2_665 . ?
O1 Zr2 Zr1 31.60(13) . . ?
O4W Zr2 Zr1 175.30(15) . . ?
O3W Zr2 Zr1 90.82(15) . . ?
O3 Zr2 Zr1 38.04(13) . . ?
O2 Zr2 Zr1 97.29(13) 2_665 . ?
O28 Zr2 Zr1 103.41(13) . . ?
O48 Zr2 Zr1 112.69(14) . . ?
Zr3 Zr2 Zr1 59.442(17) . . ?
Zr4 Zr2 Zr1 59.979(17) . . ?
Zr1 Zr2 Zr1 89.97(2) 2_665 . ?
O1 Zr3 O1 94.2(3) 2_665 . ?
O1 Zr3 O19 84.25(19) 2_665 2_665 ?
O1 Zr3 O19 144.34(19) . 2_665 ?
O1 Zr3 O19 144.35(19) 2_665 . ?
O1 Zr3 O19 84.24(19) . . ?
O19 Zr3 O19 116.9(3) 2_665 . ?
O1 Zr3 O29 142.99(19) 2_665 . ?
O1 Zr3 O29 84.24(19) . . ?
O19 Zr3 O29 76.43(19) 2_665 . ?
O19 Zr3 O29 72.45(19) . . ?
O1 Zr3 O29 84.23(19) 2_665 2_665 ?
O1 Zr3 O29 142.99(19) . 2_665 ?
O19 Zr3 O29 72.46(19) 2_665 2_665 ?
O19 Zr3 O29 76.43(19) . 2_665 ?
O29 Zr3 O29 118.3(3) . 2_665 ?
O1 Zr3 O2 71.00(17) 2_665 . ?
O1 Zr3 O2 71.56(18) . . ?
O19 Zr3 O2 139.06(17) 2_665 . ?
O19 Zr3 O2 74.79(18) . . ?
O29 Zr3 O2 140.81(17) . . ?
O29 Zr3 O2 73.03(18) 2_665 . ?
O1 Zr3 O2 71.56(18) 2_665 2_665 ?
O1 Zr3 O2 71.00(17) . 2_665 ?
O19 Zr3 O2 74.79(18) 2_665 2_665 ?
O19 Zr3 O2 139.05(17) . 2_665 ?
O29 Zr3 O2 73.03(18) . 2_665 ?
O29 Zr3 O2 140.81(17) 2_665 2_665 ?
O2 Zr3 O2 123.8(2) . 2_665 ?
O1 Zr3 Zr1 32.37(13) 2_665 2_665 ?
O1 Zr3 Zr1 83.86(14) . 2_665 ?
O19 Zr3 Zr1 75.88(13) 2_665 2_665 ?
O19 Zr3 Zr1 167.09(14) . 2_665 ?
O29 Zr3 Zr1 111.23(13) . 2_665 ?
O29 Zr3 Zr1 110.74(13) 2_665 2_665 ?
O2 Zr3 Zr1 96.64(12) . 2_665 ?
O2 Zr3 Zr1 39.26(12) 2_665 2_665 ?
O1 Zr3 Zr1 83.86(14) 2_665 . ?
O1 Zr3 Zr1 32.37(13) . . ?
O19 Zr3 Zr1 167.09(14) 2_665 . ?
O19 Zr3 Zr1 75.88(13) . . ?
O29 Zr3 Zr1 110.74(13) . . ?
O29 Zr3 Zr1 111.23(14) 2_665 . ?
O2 Zr3 Zr1 39.27(12) . . ?
O2 Zr3 Zr1 96.64(12) 2_665 . ?
Zr1 Zr3 Zr1 91.36(3) 2_665 . ?
O1 Zr3 Zr2 32.04(13) 2_665 2_665 ?
O1 Zr3 Zr2 83.84(14) . 2_665 ?
O19 Zr3 Zr2 110.12(13) 2_665 2_665 ?
O19 Zr3 Zr2 112.92(14) . 2_665 ?
O29 Zr3 Zr2 166.31(14) . 2_665 ?
O29 Zr3 Zr2 75.36(14) 2_665 2_665 ?
O2 Zr3 Zr2 39.01(11) . 2_665 ?
O2 Zr3 Zr2 96.67(12) 2_665 2_665 ?
Zr1 Zr3 Zr2 60.72(2) 2_665 2_665 ?
Zr1 Zr3 Zr2 60.61(2) . 2_665 ?
O1 Zr3 Zr2 83.84(14) 2_665 . ?
O1 Zr3 Zr2 32.04(13) . . ?
O19 Zr3 Zr2 112.92(14) 2_665 . ?
O19 Zr3 Zr2 110.12(13) . . ?
O29 Zr3 Zr2 75.36(14) . . ?
O29 Zr3 Zr2 166.30(14) 2_665 . ?
O2 Zr3 Zr2 96.67(12) . . ?
O2 Zr3 Zr2 39.00(11) 2_665 . ?
Zr1 Zr3 Zr2 60.61(2) 2_665 . ?
Zr1 Zr3 Zr2 60.72(2) . . ?
Zr2 Zr3 Zr2 90.95(3) 2_665 . ?
O4 Zr4 O4 92.8(3) 2_665 . ?
O4 Zr4 O49 85.4(2) 2_665 . ?
O4 Zr4 O49 142.35(18) . . ?
O4 Zr4 O49 142.35(18) 2_665 2_665 ?
O4 Zr4 O49 85.4(2) . 2_665 ?
O49 Zr4 O49 117.9(3) . 2_665 ?
O4 Zr4 O39 143.89(19) 2_665 . ?
O4 Zr4 O39 83.43(19) . . ?
O49 Zr4 O39 76.6(2) . . ?
O49 Zr4 O39 73.4(2) 2_665 . ?
O4 Zr4 O39 83.43(19) 2_665 2_665 ?
O4 Zr4 O39 143.89(19) . 2_665 ?
O49 Zr4 O39 73.3(2) . 2_665 ?
O49 Zr4 O39 76.6(2) 2_665 2_665 ?
O39 Zr4 O39 119.6(3) . 2_665 ?
O4 Zr4 O3 70.52(17) 2_665 . ?
O4 Zr4 O3 70.62(18) . . ?
O49 Zr4 O3 73.39(18) . . ?
O49 Zr4 O3 141.57(18) 2_665 . ?
O39 Zr4 O3 74.40(18) . . ?
O39 Zr4 O3 138.92(18) 2_665 . ?
O4 Zr4 O3 70.63(18) 2_665 2_665 ?
O4 Zr4 O3 70.52(17) . 2_665 ?
O49 Zr4 O3 141.57(18) . 2_665 ?
O49 Zr4 O3 73.39(18) 2_665 2_665 ?
O39 Zr4 O3 138.92(18) . 2_665 ?
O39 Zr4 O3 74.40(18) 2_665 2_665 ?
O3 Zr4 O3 122.3(2) . 2_665 ?
O4 Zr4 Zr2 83.08(15) 2_665 2_665 ?
O4 Zr4 Zr2 32.02(12) . 2_665 ?
O49 Zr4 Zr2 166.46(14) . 2_665 ?
O49 Zr4 Zr2 75.65(14) 2_665 2_665 ?
O39 Zr4 Zr2 109.16(14) . 2_665 ?
O39 Zr4 Zr2 112.20(14) 2_665 2_665 ?
O3 Zr4 Zr2 95.98(12) . 2_665 ?
O3 Zr4 Zr2 38.61(12) 2_665 2_665 ?
O4 Zr4 Zr2 32.01(12) 2_665 . ?
O4 Zr4 Zr2 83.08(15) . . ?
O49 Zr4 Zr2 75.65(14) . . ?
O49 Zr4 Zr2 166.46(14) 2_665 . ?
O39 Zr4 Zr2 112.20(14) . . ?
O39 Zr4 Zr2 109.16(14) 2_665 . ?
O3 Zr4 Zr2 38.62(12) . . ?
O3 Zr4 Zr2 95.98(12) 2_665 . ?
Zr2 Zr4 Zr2 90.81(3) 2_665 . ?
O4 Zr4 Zr1 31.70(13) 2_665 2_665 ?
O4 Zr4 Zr1 83.02(14) . 2_665 ?
O49 Zr4 Zr1 111.40(14) . 2_665 ?
O49 Zr4 Zr1 111.25(13) 2_665 2_665 ?
O39 Zr4 Zr1 165.25(14) . 2_665 ?
O39 Zr4 Zr1 75.04(14) 2_665 2_665 ?
O3 Zr4 Zr1 95.56(12) . 2_665 ?
O3 Zr4 Zr1 39.02(12) 2_665 2_665 ?
Zr2 Zr4 Zr1 60.39(2) 2_665 2_665 ?
Zr2 Zr4 Zr1 60.277(19) . 2_665 ?
O4 Zr4 Zr1 83.02(14) 2_665 . ?
O4 Zr4 Zr1 31.70(13) . . ?
O49 Zr4 Zr1 111.25(13) . . ?
O49 Zr4 Zr1 111.40(14) 2_665 . ?
O39 Zr4 Zr1 75.04(14) . . ?
O39 Zr4 Zr1 165.25(14) 2_665 . ?
O3 Zr4 Zr1 39.02(12) . . ?
O3 Zr4 Zr1 95.56(12) 2_665 . ?
Zr2 Zr4 Zr1 60.279(19) 2_665 . ?
Zr2 Zr4 Zr1 60.39(2) . . ?
Zr1 Zr4 Zr1 90.34(3) 2_665 . ?
Zr3 O1 Zr1 115.8(2) . . ?
Zr3 O1 Zr2 116.4(2) . . ?
Zr1 O1 Zr2 116.8(2) . . ?
Zr1 O2 Zr2 104.0(2) . 2_665 ?
Zr1 O2 Zr3 99.42(19) . . ?
Zr2 O2 Zr3 99.97(18) 2_665 . ?
Zr2 O3 Zr1 104.4(2) . . ?
Zr2 O3 Zr4 100.08(19) . . ?
Zr1 O3 Zr4 99.81(19) . . ?
Zr4 O4 Zr2 116.1(2) . 2_665 ?
Zr4 O4 Zr1 116.8(2) . . ?
Zr2 O4 Zr1 116.8(2) 2_665 . ?
O18 C11 O19 127.5(7) . . ?
O18 C11 C12 116.9(7) . . ?
O19 C11 C12 115.5(7) . . ?
N13 C12 C14 111.7(7) . . ?
N13 C12 C11 107.9(6) . . ?
C14 C12 C11 112.6(6) . . ?
C15 C14 C12 113.1(7) . . ?
C16 C15 C20 117.8(8) . . ?
C16 C15 C14 121.7(9) . . ?
C20 C15 C14 120.5(9) . . ?
C15 C16 C17 121.6(9) . . ?
C18 C17 C16 119.2(9) . . ?
C19 C18 C17 120.9(8) . . ?
C19 C18 O17 121.5(8) . . ?
C17 C18 O17 117.6(8) . . ?
C18 C19 C20 121.0(9) . . ?
C19 C20 C15 119.5(9) . . ?
C11 O18 Zr1 134.2(5) . . ?
C11 O19 Zr3 130.2(5) . . ?
O28 C21 O29 127.1(7) . . ?
O28 C21 C22 118.5(7) . . ?
O29 C21 C22 114.3(7) . . ?
N23 C22 C21 109.2(6) . . ?
N23 C22 C24 109.5(6) . . ?
C21 C22 C24 109.7(7) . . ?
C25 C24 C22 113.3(8) . . ?
C26 C25 C30 118.3(9) . . ?
C26 C25 C24 120.8(8) . . ?
C30 C25 C24 120.9(9) . . ?
C25 C26 C27 122.7(9) . . ?
C28 C27 C26 117.2(10) . . ?
C27 C28 C29 122.4(9) . . ?
C27 C28 O27 120.8(10) . . ?
C29 C28 O27 116.7(9) . . ?
C28 C29 C30 119.2(9) . . ?
C29 C30 C25 120.1(9) . . ?
C21 O28 Zr2 135.1(5) . . ?
C21 O29 Zr3 129.6(5) . . ?
O38 C31 O39 126.7(7) . . ?
O38 C31 C32 115.9(7) . . ?
O39 C31 C32 117.3(7) . . ?
N33 C32 C31 107.5(6) . . ?
N33 C32 C34 110.5(7) . . ?
C31 C32 C34 115.0(7) . . ?
C35 C34 C32 114.2(7) . . ?
C36 C35 C40 116.8(9) . . ?
C36 C35 C34 121.7(9) . . ?
C40 C35 C34 121.4(8) . . ?
C35 C36 C37 121.4(10) . . ?
C36 C37 C38 121.2(11) . . ?
C39 C38 C37 119.7(10) . . ?
C39 C38 O37 121.7(10) . . ?
C37 C38 O37 118.6(10) . . ?
C38 C39 C40 119.1(10) . . ?
C35 C40 C39 121.8(9) . . ?
C31 O38 Zr1 135.6(5) . . ?
C31 O39 Zr4 130.8(5) . . ?
O48 C41 O49 127.2(7) . . ?
O48 C41 C42 117.3(7) . . ?
O49 C41 C42 115.5(7) . . ?
N43 C42 C44 111.1(7) . . ?
N43 C42 C41 109.2(6) . . ?
C44 C42 C41 110.3(6) . . ?
C45 C44 C42 113.0(7) . . ?
C46 C45 C50 118.7(8) . . ?
C46 C45 C44 121.6(8) . . ?
C50 C45 C44 119.7(8) . . ?
C45 C46 C47 121.1(9) . . ?
C48 C47 C46 119.2(9) . . ?
C47 C48 O47 117.8(9) . . ?
C47 C48 C49 121.0(9) . . ?
O47 C48 C49 121.2(9) . . ?
C48 C49 C50 119.7(9) . . ?
C49 C50 C45 120.2(9) . . ?
C41 O48 Zr2 134.5(5) . . ?
C41 O49 Zr4 129.7(5) . . ?
O5 Zr5 O8 93.34(18) . . ?
O5 Zr5 O5W 145.0(2) . . ?
O8 Zr5 O5W 97.4(2) . . ?
O5 Zr5 O78 143.1(2) . . ?
O8 Zr5 O78 79.45(19) . . ?
O5W Zr5 O78 71.9(2) . . ?
O5 Zr5 O6W 96.4(2) . . ?
O8 Zr5 O6W 145.1(2) . . ?
O5W Zr5 O6W 93.5(2) . . ?
O78 Zr5 O6W 72.8(2) . . ?
O5 Zr5 O6 73.47(18) . . ?
O8 Zr5 O6 69.38(19) . . ?
O5W Zr5 O6 79.4(2) . . ?
O78 Zr5 O6 133.98(19) . . ?
O6W Zr5 O6 145.4(2) . . ?
O5 Zr5 O7 69.10(19) . . ?
O8 Zr5 O7 72.56(18) . . ?
O5W Zr5 O7 145.9(2) . . ?
O78 Zr5 O7 74.21(19) . . ?
O6W Zr5 O7 79.9(2) . . ?
O6 Zr5 O7 123.78(18) . . ?
O5 Zr5 O58 78.4(2) . . ?
O8 Zr5 O58 143.9(2) . . ?
O5W Zr5 O58 73.3(2) . . ?
O78 Zr5 O58 127.03(19) . . ?
O6W Zr5 O58 70.9(2) . . ?
O6 Zr5 O58 74.61(19) . . ?
O7 Zr5 O58 133.10(19) . . ?
O5 Zr5 Zr7 32.25(13) . . ?
O8 Zr5 Zr7 82.43(14) . . ?
O5W Zr5 Zr7 116.82(16) . . ?
O78 Zr5 Zr7 160.88(14) . . ?
O6W Zr5 Zr7 121.30(16) . . ?
O6 Zr5 Zr7 41.27(13) . . ?
O7 Zr5 Zr7 94.61(13) . . ?
O58 Zr5 Zr7 71.92(14) . . ?
O5 Zr5 Zr8 82.57(14) . . ?
O8 Zr5 Zr8 31.89(14) . . ?
O5W Zr5 Zr8 121.96(15) . . ?
O78 Zr5 Zr8 72.26(14) . . ?
O6W Zr5 Zr8 116.90(16) . . ?
O6 Zr5 Zr8 94.93(13) . . ?
O7 Zr5 Zr8 40.74(12) . . ?
O58 Zr5 Zr8 160.25(14) . . ?
Zr7 Zr5 Zr8 89.11(2) . . ?
O5 Zr5 Zr6 83.30(12) . 2_765 ?
O8 Zr5 Zr6 31.69(14) . 2_765 ?
O5W Zr5 Zr6 88.64(15) . 2_765 ?
O78 Zr5 Zr6 105.50(13) . 2_765 ?
O6W Zr5 Zr6 176.59(16) . 2_765 ?
O6 Zr5 Zr6 37.69(13) . 2_765 ?
O7 Zr5 Zr6 96.88(12) . 2_765 ?
O58 Zr5 Zr6 112.26(14) . 2_765 ?
Zr7 Zr5 Zr6 59.701(19) . 2_765 ?
Zr8 Zr5 Zr6 59.691(19) . 2_765 ?
O5 Zr5 Zr6 31.54(14) . . ?
O8 Zr5 Zr6 82.83(14) . . ?
O5W Zr5 Zr6 176.44(16) . . ?
O78 Zr5 Zr6 111.65(14) . . ?
O6W Zr5 Zr6 88.21(17) . . ?
O6 Zr5 Zr6 97.42(13) . . ?
O7 Zr5 Zr6 37.57(13) . . ?
O58 Zr5 Zr6 104.40(15) . . ?
Zr7 Zr5 Zr6 59.662(19) . . ?
Zr8 Zr5 Zr6 59.652(19) . . ?
Zr6 Zr5 Zr6 89.77(2) 2_765 . ?
O8 Zr6 O5 93.75(19) 2_765 . ?
O8 Zr6 O8W 100.6(2) 2_765 . ?
O5 Zr6 O8W 145.1(2) . . ?
O8 Zr6 O7W 145.3(2) 2_765 . ?
O5 Zr6 O7W 96.8(2) . . ?
O8W Zr6 O7W 89.3(2) . . ?
O8 Zr6 O7 72.95(18) 2_765 . ?
O5 Zr6 O7 69.46(19) . . ?
O8W Zr6 O7 145.3(2) . . ?
O7W Zr6 O7 80.0(2) . . ?
O8 Zr6 O6 69.49(19) 2_765 2_765 ?
O5 Zr6 O6 73.47(18) . 2_765 ?
O8W Zr6 O6 82.0(2) . 2_765 ?
O7W Zr6 O6 145.2(2) . 2_765 ?
O7 Zr6 O6 124.22(18) . 2_765 ?
O8 Zr6 O88 78.23(19) 2_765 . ?
O5 Zr6 O88 143.0(2) . . ?
O8W Zr6 O88 71.6(2) . . ?
O7W Zr6 O88 73.5(2) . . ?
O7 Zr6 O88 73.7(2) . . ?
O6 Zr6 O88 133.32(19) 2_765 . ?
O8 Zr6 O68 143.84(19) 2_765 . ?
O5 Zr6 O68 77.6(2) . . ?
O8W Zr6 O68 72.0(2) . . ?
O7W Zr6 O68 70.9(2) . . ?
O7 Zr6 O68 132.6(2) . . ?
O6 Zr6 O68 74.41(19) 2_765 . ?
O88 Zr6 O68 128.48(19) . . ?
O8 Zr6 Zr7 82.59(14) 2_765 . ?
O5 Zr6 Zr7 32.20(13) . . ?
O8W Zr6 Zr7 118.55(16) . . ?
O7W Zr6 Zr7 121.68(16) . . ?
O7 Zr6 Zr7 94.87(13) . . ?
O6 Zr6 Zr7 41.31(13) 2_765 . ?
O88 Zr6 Zr7 159.85(14) . . ?
O68 Zr6 Zr7 71.46(14) . . ?
O8 Zr6 Zr8 32.08(13) 2_765 . ?
O5 Zr6 Zr8 82.98(14) . . ?
O8W Zr6 Zr8 124.39(17) . . ?
O7W Zr6 Zr8 117.07(16) . . ?
O7 Zr6 Zr8 40.94(12) . . ?
O6 Zr6 Zr8 95.21(13) 2_765 . ?
O88 Zr6 Zr8 71.09(14) . . ?
O68 Zr6 Zr8 159.93(15) . . ?
Zr7 Zr6 Zr8 89.33(2) . . ?
O8 Zr6 Zr5 31.87(13) 2_765 2_765 ?
O5 Zr6 Zr5 83.53(12) . 2_765 ?
O8W Zr6 Zr5 92.11(16) . 2_765 ?
O7W Zr6 Zr5 177.06(17) . 2_765 ?
O7 Zr6 Zr5 97.43(12) . 2_765 ?
O6 Zr6 Zr5 37.63(13) 2_765 2_765 ?
O88 Zr6 Zr5 104.53(13) . 2_765 ?
O68 Zr6 Zr5 112.00(14) . 2_765 ?
Zr7 Zr6 Zr5 59.738(19) . 2_765 ?
Zr8 Zr6 Zr5 60.046(19) . 2_765 ?
O8 Zr6 Zr5 83.31(13) 2_765 . ?
O5 Zr6 Zr5 31.65(14) . . ?
O8W Zr6 Zr5 175.59(18) . . ?
O7W Zr6 Zr5 88.56(17) . . ?
O7 Zr6 Zr5 37.81(14) . . ?
O6 Zr6 Zr5 97.60(13) 2_765 . ?
O88 Zr6 Zr5 111.41(15) . . ?
O68 Zr6 Zr5 103.65(15) . . ?
Zr7 Zr6 Zr5 59.698(19) . . ?
Zr8 Zr6 Zr5 60.007(19) . . ?
Zr5 Zr6 Zr5 90.22(2) 2_765 . ?
O5 Zr7 O5 95.3(3) 2_765 . ?
O5 Zr7 O69 85.2(2) 2_765 2_765 ?
O5 Zr7 O69 141.5(2) . 2_765 ?
O5 Zr7 O69 141.5(2) 2_765 . ?
O5 Zr7 O69 85.2(2) . . ?
O69 Zr7 O69 117.4(3) 2_765 . ?
O5 Zr7 O59 82.6(2) 2_765 2_765 ?
O5 Zr7 O59 145.2(2) . 2_765 ?
O69 Zr7 O59 73.14(19) 2_765 2_765 ?
O69 Zr7 O59 75.89(18) . 2_765 ?
O5 Zr7 O59 145.2(2) 2_765 . ?
O5 Zr7 O59 82.6(2) . . ?
O69 Zr7 O59 75.89(18) 2_765 . ?
O69 Zr7 O59 73.14(19) . . ?
O59 Zr7 O59 118.2(3) 2_765 . ?
O5 Zr7 O6 71.2(2) 2_765 2_765 ?
O5 Zr7 O6 71.2(2) . 2_765 ?
O69 Zr7 O6 142.6(2) 2_765 2_765 ?
O69 Zr7 O6 72.7(2) . 2_765 ?
O59 Zr7 O6 75.35(19) 2_765 2_765 ?
O59 Zr7 O6 138.14(19) . 2_765 ?
O5 Zr7 O6 71.2(2) 2_765 . ?
O5 Zr7 O6 71.2(2) . . ?
O69 Zr7 O6 72.7(2) 2_765 . ?
O69 Zr7 O6 142.6(2) . . ?
O59 Zr7 O6 138.13(19) 2_765 . ?
O59 Zr7 O6 75.35(19) . . ?
O6 Zr7 O6 122.8(2) 2_765 . ?
O5 Zr7 Zr6 32.29(16) 2_765 2_765 ?
O5 Zr7 Zr6 84.24(14) . 2_765 ?
O69 Zr7 Zr6 75.90(16) 2_765 2_765 ?
O69 Zr7 Zr6 166.65(16) . 2_765 ?
O59 Zr7 Zr6 108.83(14) 2_765 2_765 ?
O59 Zr7 Zr6 113.49(15) . 2_765 ?
O6 Zr7 Zr6 96.09(13) 2_765 2_765 ?
O6 Zr7 Zr6 38.92(13) . 2_765 ?
O5 Zr7 Zr6 84.24(14) 2_765 . ?
O5 Zr7 Zr6 32.29(16) . . ?
O69 Zr7 Zr6 166.64(16) 2_765 . ?
O69 Zr7 Zr6 75.90(16) . . ?
O59 Zr7 Zr6 113.49(15) 2_765 . ?
O59 Zr7 Zr6 108.84(14) . . ?
O6 Zr7 Zr6 38.92(13) 2_765 . ?
O6 Zr7 Zr6 96.09(13) . . ?
Zr6 Zr7 Zr6 90.84(3) 2_765 . ?
O5 Zr7 Zr5 32.45(16) 2_765 2_765 ?
O5 Zr7 Zr5 84.35(14) . 2_765 ?
O69 Zr7 Zr5 112.50(15) 2_765 2_765 ?
O69 Zr7 Zr5 110.12(16) . 2_765 ?
O59 Zr7 Zr5 75.37(14) 2_765 2_765 ?
O59 Zr7 Zr5 166.25(14) . 2_765 ?
O6 Zr7 Zr5 38.82(13) 2_765 2_765 ?
O6 Zr7 Zr5 96.30(13) . 2_765 ?
Zr6 Zr7 Zr5 60.64(2) 2_765 2_765 ?
Zr6 Zr7 Zr5 60.56(2) . 2_765 ?
O5 Zr7 Zr5 84.36(14) 2_765 . ?
O5 Zr7 Zr5 32.45(16) . . ?
O69 Zr7 Zr5 110.12(16) 2_765 . ?
O69 Zr7 Zr5 112.49(15) . . ?
O59 Zr7 Zr5 166.25(14) 2_765 . ?
O59 Zr7 Zr5 75.37(14) . . ?
O6 Zr7 Zr5 96.30(13) 2_765 . ?
O6 Zr7 Zr5 38.82(13) . . ?
Zr6 Zr7 Zr5 60.56(2) 2_765 . ?
Zr6 Zr7 Zr5 60.64(2) . . ?
Zr5 Zr7 Zr5 91.25(3) 2_765 . ?
O8 Zr8 O8 94.1(3) 2_765 . ?
O8 Zr8 O89 142.2(2) 2_765 2_765 ?
O8 Zr8 O89 85.1(2) . 2_765 ?
O8 Zr8 O89 85.1(2) 2_765 . ?
O8 Zr8 O89 142.2(2) . . ?
O89 Zr8 O89 117.6(3) 2_765 . ?
O8 Zr8 O79 144.9(2) 2_765 . ?
O8 Zr8 O79 82.1(2) . . ?
O89 Zr8 O79 72.46(19) 2_765 . ?
O89 Zr8 O79 77.5(2) . . ?
O8 Zr8 O79 82.1(2) 2_765 2_765 ?
O8 Zr8 O79 144.9(2) . 2_765 ?
O89 Zr8 O79 77.5(2) 2_765 2_765 ?
O89 Zr8 O79 72.45(19) . 2_765 ?
O79 Zr8 O79 120.1(3) . 2_765 ?
O8 Zr8 O7 70.7(2) 2_765 2_765 ?
O8 Zr8 O7 70.6(2) . 2_765 ?
O89 Zr8 O7 73.59(19) 2_765 2_765 ?
O89 Zr8 O7 141.9(2) . 2_765 ?
O79 Zr8 O7 137.7(2) . 2_765 ?
O79 Zr8 O7 75.32(19) 2_765 2_765 ?
O8 Zr8 O7 70.6(2) 2_765 . ?
O8 Zr8 O7 70.7(2) . . ?
O89 Zr8 O7 141.9(2) 2_765 . ?
O89 Zr8 O7 73.59(19) . . ?
O79 Zr8 O7 75.32(19) . . ?
O79 Zr8 O7 137.7(2) 2_765 . ?
O7 Zr8 O7 121.8(2) 2_765 . ?
O8 Zr8 Zr6 83.59(14) 2_765 2_765 ?
O8 Zr8 Zr6 32.08(14) . 2_765 ?
O89 Zr8 Zr6 75.95(15) 2_765 2_765 ?
O89 Zr8 Zr6 166.44(16) . 2_765 ?
O79 Zr8 Zr6 108.01(15) . 2_765 ?
O79 Zr8 Zr6 113.22(14) 2_765 2_765 ?
O7 Zr8 Zr6 38.60(13) 2_765 2_765 ?
O7 Zr8 Zr6 95.52(13) . 2_765 ?
O8 Zr8 Zr6 32.08(14) 2_765 . ?
O8 Zr8 Zr6 83.59(14) . . ?
O89 Zr8 Zr6 166.44(16) 2_765 . ?
O89 Zr8 Zr6 75.95(15) . . ?
O79 Zr8 Zr6 113.22(14) . . ?
O79 Zr8 Zr6 108.00(15) 2_765 . ?
O7 Zr8 Zr6 95.52(13) 2_765 . ?
O7 Zr8 Zr6 38.60(13) . . ?
Zr6 Zr8 Zr6 90.50(3) 2_765 . ?
O8 Zr8 Zr5 32.06(15) 2_765 2_765 ?
O8 Zr8 Zr5 83.62(14) . 2_765 ?
O89 Zr8 Zr5 110.99(14) 2_765 2_765 ?
O89 Zr8 Zr5 111.77(15) . 2_765 ?
O79 Zr8 Zr5 164.92(16) . 2_765 ?
O79 Zr8 Zr5 74.79(15) 2_765 2_765 ?
O7 Zr8 Zr5 38.68(14) 2_765 2_765 ?
O7 Zr8 Zr5 95.49(12) . 2_765 ?
Zr6 Zr8 Zr5 60.34(2) 2_765 2_765 ?
Zr6 Zr8 Zr5 60.26(2) . 2_765 ?
O8 Zr8 Zr5 83.62(14) 2_765 . ?
O8 Zr8 Zr5 32.06(15) . . ?
O89 Zr8 Zr5 111.78(15) 2_765 . ?
O89 Zr8 Zr5 110.99(14) . . ?
O79 Zr8 Zr5 74.79(15) . . ?
O79 Zr8 Zr5 164.93(16) 2_765 . ?
O7 Zr8 Zr5 95.49(12) 2_765 . ?
O7 Zr8 Zr5 38.67(14) . . ?
Zr6 Zr8 Zr5 60.26(2) 2_765 . ?
Zr6 Zr8 Zr5 60.34(2) . . ?
Zr5 Zr8 Zr5 90.54(3) 2_765 . ?
Zr7 O5 Zr6 115.5(3) . . ?
Zr7 O5 Zr5 115.3(3) . . ?
Zr6 O5 Zr5 116.8(2) . . ?
Zr5 O6 Zr6 104.7(2) . 2_765 ?
Zr5 O6 Zr7 99.9(2) . . ?
Zr6 O6 Zr7 99.8(2) 2_765 . ?
Zr6 O7 Zr5 104.62(19) . . ?
Zr6 O7 Zr8 100.5(2) . . ?
Zr5 O7 Zr8 100.6(2) . . ?
Zr8 O8 Zr6 115.8(2) . 2_765 ?
Zr8 O8 Zr5 116.0(2) . . ?
Zr6 O8 Zr5 116.4(2) 2_765 . ?
O59 C51 O58 126.0(7) . . ?
O59 C51 C52 117.9(7) . . ?
O58 C51 C52 116.1(7) . . ?
N53 C52 C51 109.5(7) . . ?
N53 C52 C54 112.4(7) . . ?
C51 C52 C54 113.3(7) . . ?
C55 C54 C52 112.5(7) . . ?
C60 C55 C56 118.3(8) . . ?
C60 C55 C54 121.5(8) . . ?
C56 C55 C54 120.2(8) . . ?
C57 C56 C55 121.6(9) . . ?
C56 C57 C58 119.1(9) . . ?
C59 C58 C57 120.4(8) . . ?
C59 C58 O57 122.6(9) . . ?
C57 C58 O57 117.0(9) . . ?
C58 C59 C60 120.0(9) . . ?
C55 C60 C59 120.6(8) . . ?
C51 O58 Zr5 135.3(5) . . ?
C51 O59 Zr7 131.1(5) . . ?
O68 C61 O69 127.4(8) . . ?
O68 C61 C62 118.6(7) . . ?
O69 C61 C62 113.9(7) . . ?
N63 C62 C61 109.5(7) . . ?
N63 C62 C64 112.5(7) . . ?
C61 C62 C64 105.7(7) . . ?
C65 C64 C62 117.8(7) . . ?
C66 C65 C70 119.6(8) . . ?
C66 C65 C64 120.8(8) . . ?
C70 C65 C64 119.4(8) . . ?
C65 C66 C67 121.4(8) . . ?
C68 C67 C66 118.1(8) . . ?
O67 C68 C69 116.5(8) . . ?
O67 C68 C67 122.6(8) . . ?
C69 C68 C67 120.8(8) . . ?
C68 C69 C70 119.8(8) . . ?
C69 C70 C65 120.1(8) . . ?
C61 O68 Zr6 133.1(5) . . ?
C61 O69 Zr7 129.9(5) . . ?
O79 C71 O78 126.8(8) . . ?
O79 C71 C72 117.5(7) . . ?
O78 C71 C72 115.8(7) . . ?
N73 C72 C71 109.0(7) . . ?
N73 C72 C74 110.1(7) . . ?
C71 C72 C74 114.0(7) . . ?
C75 C74 C72 112.8(7) . . ?
C76 C75 C80 118.7(10) . . ?
C76 C75 C74 122.1(9) . . ?
C80 C75 C74 119.0(9) . . ?
C77 C76 C75 121.9(12) . . ?
C78 C77 C76 120.6(13) . . ?
C77 C78 C79 120.4(12) . . ?
C77 C78 O77 121.1(15) . . ?
C79 C78 O77 118.5(16) . . ?
C78 C79 C80 120.6(13) . . ?
C75 C80 C79 117.7(13) . . ?
C71 O78 Zr5 135.2(5) . . ?
C71 O79 Zr8 130.4(6) . . ?
O89 C81 O88 127.0(8) . . ?
O89 C81 C82 115.5(7) . . ?
O88 C81 C82 117.4(7) . . ?
N83 C82 C81 108.6(7) . . ?
N83 C82 C84 111.4(7) . . ?
C81 C82 C84 111.1(6) . . ?
C85 C84 C82 111.4(7) . . ?
C86 C85 C90 116.4(8) . . ?
C86 C85 C84 122.3(8) . . ?
C90 C85 C84 121.3(8) . . ?
C87 C86 C85 122.9(9) . . ?
C86 C87 C88 118.4(10) . . ?
O87 C88 C89 119.4(11) . . ?
O87 C88 C87 121.1(11) . . ?
C89 C88 C87 119.5(9) . . ?
C88 C89 C90 120.7(10) . . ?
C89 C90 C85 122.0(9) . . ?
C81 O88 Zr6 133.8(5) . . ?
C81 O89 Zr8 131.2(5) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O2 H2 Cl14^b 1.00 2.14 3.135(7) 171.2 . yes
O3 H3 Cl2 0.85 2.32 3.167(5) 176.0 . yes
O1W H11W Cl1 0.85 2.24 3.005(6) 151.0 . yes
O1W H12W Cl13^a 0.86 2.26 3.095(10) 162.6 . yes
O1W H12W O33W^b 0.86 1.88 2.745(14) 177.0 . yes
O2W H21W O14W 0.89 1.82 2.692(8) 166.5 . yes
O2W H22W Cl2 0.89 2.16 3.035(6) 170.1 . yes
O3W H31W O9W 0.87 1.83 2.694(8) 167.9 . yes
O3W H32W Cl3 0.88 2.27 3.135(6) 169.4 . yes
O4W H41W O11W 0.86 1.88 2.731(8) 170.0 . yes
O4W H42W O12W 0.85 1.83 2.681(8) 172.8 . yes
N13 H13A O57 0.91 2.07 2.817(9) 138.0 3_456 yes
N13 H13B O14W 0.91 2.01 2.872(10) 158.4 . yes
N13 H13C Cl13^a 0.91 2.49 3.382(12) 165.7 . yes
N13 H13C O33W^b 0.91 1.81 2.721(16) 174.8 . yes
C14 H14B Cl14^b 0.99 2.68 3.567(10) 149.1 . yes
O17 H17A O20W 0.84 1.77 2.576(10) 160.4 . yes
N23 H23A O9W 0.91 2.07 2.957(10) 165.8 . yes
N23 H23B Cl10 0.91 2.59 3.304(8) 135.3 1_556 yes
N23 H23C O12W 0.91 1.93 2.831(10) 168.0 . yes
C24 H24B O67 0.99 2.61 3.306(11) 127.7 3_456 yes
O27 H27A Cl5 0.84 2.24 3.069(9) 170.1 . yes
N33 H33A Cl2 0.91 2.60 3.374(9) 143.9 . yes
N33 H33A Cl8 0.91 2.97 3.421(8) 112.7 3_455 yes
N33 H33B O18W 0.91 1.94 2.814(10) 160.6 . yes
N33 H33C Cl6 0.91 2.86 3.350(8) 115.2 3_455 yes
C34 H34B Cl8 0.99 2.78 3.662(8) 149.4 3_455 yes
O37 H37A O22W 0.84 1.86 2.671(13) 162.7 . yes
N43 H43A O27W 0.91 1.97 2.864(16) 165.4 . yes
N43 H43B Cl3 0.91 2.32 3.197(8) 161.7 . yes
N43 H43C O11W 0.91 1.95 2.858(11) 171.8 . yes
C49 H49 Cl10 0.95 2.84 3.603(9) 138.1 . yes
O47 H47A Cl10 0.84 2.37 3.182(8) 162.4 . yes
O6 H6 Cl11^a 1.00 1.95 2.945(7) 173.4 . yes
O7 H7 O15W 1.00 1.73 2.725(7) 177.7 . yes
O5W H51W O13W 0.85 1.85 2.701(9) 170.2 . yes
O5W H52W Cl7 0.86 2.27 3.124(6) 169.7 . yes
O6W H61W Cl6 0.85 2.26 3.106(6) 174.4 . yes
O6W H62W Cl8 0.86 2.20 3.050(6) 171.8 . yes
O7W H71W O17W 0.86 1.87 2.724(10) 172.6 . yes
O7W H72W O16W 0.86 1.89 2.745(9) 168.8 . yes
O8W H81W O10W 0.86 1.85 2.713(10) 177.2 . yes
O8W H82W O30W 0.86 2.65 3.314(12) 135.1 2_765 yes
O8W H82W Cl11^a 0.86 2.90 3.598(8) 139.3 2_765 yes
O8W H82W O35W^a 0.86 2.33 2.833(19) 118.0 . yes
O8W H82W Cl12^b 0.86 2.56 3.123(10) 124.4 . yes
N53 H53A O13W 0.91 1.94 2.846(10) 174.4 . yes
N53 H53B O17 0.91 2.02 2.831(9) 147.2 3_556 yes
N53 H53C Cl8 0.91 2.24 3.103(9) 157.4 . yes
C54 H54B Cl11^a 0.99 2.95 3.610(10) 125.0 . yes
O57 H57A O25W 0.84 1.88 2.711(15) 169.3 . yes
N63 H63A O16W 0.91 1.89 2.796(11) 174.8 . yes
N63 H63B O27 0.91 2.10 2.880(10) 142.5 3_556 yes
N63 H63C O35W^a 0.91 2.03 2.93(2) 165.7 . yes
N63 H63C Cl12^b 0.91 2.30 3.206(11) 171.5 . yes
C64 H64B Cl8 0.99 2.96 3.936(10) 169.8 . yes
O67 H67A Cl9 0.85 2.23 3.083(7) 173.4 . yes
N73 H73A Cl6 0.91 2.34 3.243(8) 172.0 . yes
N73 H73B O26W 0.91 1.89 2.786(13) 167.6 . yes
N73 H73C O29W 0.91 2.55 3.109(11) 119.9 . yes
N73 H73C Cl7 0.91 2.50 3.267(7) 142.9 . yes
O77 H77A O31W 0.88 2.10 2.969(18) 175.2 . yes
N83 H83A O10W 0.91 1.97 2.875(12) 172.6 . yes
N83 H83B O19W 0.91 2.10 2.801(10) 133.0 3 yes
N83 H83C O17W 0.91 2.02 2.906(10) 165.6 . yes
O87 H87A O21W 0.84 1.93 2.764(14) 175.6 . yes
O2 H2 Cl14^b 1.00 2.14 3.135(7) 171.2 . yes
O3 H3 Cl2 0.85 2.32 3.167(5) 176.0 . yes
O1W H11W Cl1 0.85 2.24 3.005(6) 151.0 . yes
O1W H12W Cl13^a 0.86 2.26 3.095(10) 162.6 . yes
O1W H12W O33W^b 0.86 1.88 2.745(14) 177.0 . yes
O2W H21W O14W 0.89 1.82 2.692(8) 166.5 . yes
O2W H22W Cl2 0.89 2.16 3.035(6) 170.1 . yes
O3W H31W O9W 0.87 1.83 2.694(8) 167.9 . yes
O3W H32W Cl3 0.88 2.27 3.135(6) 169.4 . yes
O4W H41W O11W 0.86 1.88 2.731(8) 170.0 . yes
O4W H42W O12W 0.85 1.83 2.681(8) 172.8 . yes
N13 H13A O57 0.91 2.07 2.817(9) 138.0 3_456 yes
N13 H13B O14W 0.91 2.01 2.872(10) 158.4 . yes
N13 H13C Cl13^a 0.91 2.49 3.382(12) 165.7 . yes
N13 H13C O33W^b 0.91 1.81 2.721(16) 174.8 . yes
C14 H14B Cl14^b 0.99 2.68 3.567(10) 149.1 . yes
O17 H17A O20W 0.84 1.77 2.576(10) 160.4 . yes
N23 H23A O9W 0.91 2.07 2.957(10) 165.8 . yes
N23 H23B Cl10 0.91 2.59 3.304(8) 135.3 1_556 yes
N23 H23C O12W 0.91 1.93 2.831(10) 168.0 . yes
C24 H24B O67 0.99 2.61 3.306(11) 127.7 3_456 yes
O27 H27A Cl5 0.84 2.24 3.069(9) 170.1 . yes
N33 H33A Cl2 0.91 2.60 3.374(9) 143.9 . yes
N33 H33A Cl8 0.91 2.97 3.421(8) 112.7 3_455 yes
N33 H33B O18W 0.91 1.94 2.814(10) 160.6 . yes
N33 H33C Cl6 0.91 2.86 3.350(8) 115.2 3_455 yes
C34 H34B Cl8 0.99 2.78 3.662(8) 149.4 3_455 yes
O37 H37A O22W 0.84 1.86 2.671(13) 162.7 . yes
N43 H43A O27W 0.91 1.97 2.864(16) 165.4 . yes
N43 H43B Cl3 0.91 2.32 3.197(8) 161.7 . yes
N43 H43C O11W 0.91 1.95 2.858(11) 171.8 . yes
C49 H49 Cl10 0.95 2.84 3.603(9) 138.1 . yes
O47 H47A Cl10 0.84 2.37 3.182(8) 162.4 . yes
O6 H6 Cl11^a 1.00 1.95 2.945(7) 173.4 . yes
O7 H7 O15W 1.00 1.73 2.725(7) 177.7 . yes
O5W H51W O13W 0.85 1.85 2.701(9) 170.2 . yes
O5W H52W Cl7 0.86 2.27 3.124(6) 169.7 . yes
O6W H61W Cl6 0.85 2.26 3.106(6) 174.4 . yes
O6W H62W Cl8 0.86 2.20 3.050(6) 171.8 . yes
O7W H71W O17W 0.86 1.87 2.724(10) 172.6 . yes
O7W H72W O16W 0.86 1.89 2.745(9) 168.8 . yes
O8W H81W O10W 0.86 1.85 2.713(10) 177.2 . yes
O8W H82W O30W 0.86 2.65 3.314(12) 135.1 2_765 yes
O8W H82W Cl11^a 0.86 2.90 3.598(8) 139.3 2_765 yes
O8W H82W O35W^a 0.86 2.33 2.833(19) 118.0 . yes
O8W H82W Cl12^b 0.86 2.56 3.123(10) 124.4 . yes
N53 H53A O13W 0.91 1.94 2.846(10) 174.4 . yes
N53 H53B O17 0.91 2.02 2.831(9) 147.2 3_556 yes
N53 H53C Cl8 0.91 2.24 3.103(9) 157.4 . yes
C54 H54B Cl11^a 0.99 2.95 3.610(10) 125.0 . yes
O57 H57A O25W 0.84 1.88 2.711(15) 169.3 . yes
N63 H63A O16W 0.91 1.89 2.796(11) 174.8 . yes
N63 H63B O27 0.91 2.10 2.880(10) 142.5 3_556 yes
N63 H63C O35W^a 0.91 2.03 2.93(2) 165.7 . yes
N63 H63C Cl12^b 0.91 2.30 3.206(11) 171.5 . yes
C64 H64B Cl8 0.99 2.96 3.936(10) 169.8 . yes
O67 H67A Cl9 0.85 2.23 3.083(7) 173.4 . yes
N73 H73A Cl6 0.91 2.34 3.243(8) 172.0 . yes
N73 H73B O26W 0.91 1.89 2.786(13) 167.6 . yes
N73 H73C O29W 0.91 2.55 3.109(11) 119.9 . yes
N73 H73C Cl7 0.91 2.50 3.267(7) 142.9 . yes
O77 H77A O31W 0.88 2.10 2.969(18) 175.2 . yes
N83 H83A O10W 0.91 1.97 2.875(12) 172.6 . yes
N83 H83B O19W 0.91 2.10 2.801(10) 133.0 3 yes
N83 H83C O17W 0.91 2.02 2.906(10) 165.6 . yes
O87 H87A O21W 0.84 1.93 2.764(14) 175.6 . yes

_refine_diff_density_max         1.256
_refine_diff_density_min         -1.203
_refine_diff_density_rms         0.116


####################################################################### 
# 
# 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_ZrTrp
_audit_block_doi                 10.5517/ccdc.csd.cc2jx6sg
_database_code_depnum_ccdc_archive 'CCDC 2350816'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/d4cy00969j 2024
loop_
_audit_author_name
_audit_author_address
'Oscar Castillo'
;University of the Basque Country
Spain
;
_audit_update_record             
;
2024-04-24 deposited with the CCDC.	2024-09-25 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT973_ZrTrp               
;
PROBLEM: Check Calcd Positive Resid. Density on       Zr7       2.24 eA-3
RESPONSE: This must be a bug of the program because shelxl provided output does not agree with this. See below a copy of the .lst output:  Electron density synthesis with coefficients Fo-Fc  Highest peak    1.86  at  0.2563  0.4984  0.2618  [  0.96 A from O9S ]  Deepest hole   -1.13  at  0.1220  0.7347  0.6979  [  0.52 A from CL15 ]  Fourier peaks appended to .res file                x       y       z       sof     U      Peak   Distances to nearest atoms (including eq.)  Q1    1   0.2563  0.4984  0.2618   1.00000  0.05    1.86   0.96 O9S^a 2.07 CL6  2.22 H10A  2.65 H68I  Q2    1   0.6515  1.2009  0.9081   1.00000  0.05    1.17   1.28 CL1^a 1.96 O59S^a  2.46 H23D^a  2.92 H10D  Q3    1   1.0646  0.8725  0.7592   1.00000  0.05    1.15   1.18 CL17 1.78 O32S  2.07 H3H  2.38 H5WA^a  Q4    1   0.7197  0.2236  0.6388   1.00000  0.05    1.04   1.69 O4S^a 1.72 O53S^a  2.07 H23F  2.28 H43B^a  Q5    1   1.4978  1.1609  1.0167   1.00000  0.05    0.95   0.54 O10 0.89 H10D^a  1.40 H10C  1.73 H6H^a  Q6    1   0.8369  1.0234  0.7798   1.00000  0.05    0.94   2.03 H44A^a 2.34 O1^a  2.38 O49^a  2.39 C41  Q7    1   0.2168  0.5625  0.4767   1.00000  0.05    0.93   2.22 O11S^a 2.89 O12S  2.90 CL5  3.18 O16^a  Q8    1   1.0247  0.4971  0.3784   1.00000  0.05    0.89   1.24 O16^a 1.69 O10S^a  1.94 O25S^b  2.09 H13L^a  Q9    1   0.1645  0.4601  0.2167   1.00000  0.05    0.88   1.04 O9S^a 1.80 O71S^a  2.44 H16E  2.50 H10A  Q10   1   1.2631  0.9200  0.8245   1.00000  0.05    0.88   1.15 O34S^a 2.33 H36A  2.48 H37B^a  2.53 O33S^a
;
_vrf_PLAT043_ZrTrp               
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..     102.78 Check
RESPONSE: This is because not all hydrogen atoms of the water molecules have been located, scpecially those of disordered water molecules placed in the pores.
;
_vrf_PLAT306_ZrTrp               
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O35 Check
RESPONSE: This is because not all hydrogen atoms of the water molecules have been located, scpecially those of disordered water molecules placed in the pores.
;
_vrf_PLAT342_ZrTrp               
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.03097 Ang.
RESPONSE: The intensity of the diffraction data is relatively small, above 2teta 20 the mean I/sig(I) is below 2. This fact altogether with the big assymetric unit is probably the cause for this low bond presicion.
;
_vrf_PLAT417_ZrTrp               
;
PROBLEM: Short Inter D-H..H-D       H7WA     ..H62A     .       2.09 Ang.
RESPONSE: This is a fact resulting from the disorder present in water molecules located in the pores. We have tried not to disorder the hydrogen atoms in order to avoid an overparametrization but it is true that it means in some cases the appearance of some dubtious H...H distances.
;
_vrf_PLAT430_ZrTrp               
;
PROBLEM: Short Inter D...A Contact  O1S      ..O12S     .       2.67 Ang.
RESPONSE: It clearly corresponds to a hydrogen bonding interactions, although the hydrogen atoms have not been located because of the disorder present in this compound.
;
_vrf_PLAT915_ZrTrp               
;
PROBLEM: No Flack x Check Done: Low Friedel Pair Coverage         22 %
RESPONSE: Due to the low symmetry of the crystal structure (P1) it is difficult to achieve a good Friedel Pair Coverage. However the classical  Flack method provides a value of -0.09(5) which agrees with the L chirality of the employed aminoacid.
;
_vrf_PLAT973_ZrTrp_2             
;
PROBLEM: Check Calcd Positive Resid. Density on       Zr6       2.00 eA-3
RESPONSE: This must be a bug of the program because shelxl provided output does not agree with this. See below a copy of the .lst output:  Electron density synthesis with coefficients Fo-Fc  Highest peak    1.86  at  0.2563  0.4984  0.2618  [  0.96 A from O9S ]  Deepest hole   -1.13  at  0.1220  0.7347  0.6979  [  0.52 A from CL15 ]  Fourier peaks appended to .res file                x       y       z       sof     U      Peak   Distances to nearest atoms (including eq.)  Q1    1   0.2563  0.4984  0.2618   1.00000  0.05    1.86   0.96 O9S^a 2.07 CL6  2.22 H10A  2.65 H68I  Q2    1   0.6515  1.2009  0.9081   1.00000  0.05    1.17   1.28 CL1^a 1.96 O59S^a  2.46 H23D^a  2.92 H10D  Q3    1   1.0646  0.8725  0.7592   1.00000  0.05    1.15   1.18 CL17 1.78 O32S  2.07 H3H  2.38 H5WA^a  Q4    1   0.7197  0.2236  0.6388   1.00000  0.05    1.04   1.69 O4S^a 1.72 O53S^a  2.07 H23F  2.28 H43B^a  Q5    1   1.4978  1.1609  1.0167   1.00000  0.05    0.95   0.54 O10 0.89 H10D^a  1.40 H10C  1.73 H6H^a  Q6    1   0.8369  1.0234  0.7798   1.00000  0.05    0.94   2.03 H44A^a 2.34 O1^a  2.38 O49^a  2.39 C41  Q7    1   0.2168  0.5625  0.4767   1.00000  0.05    0.93   2.22 O11S^a 2.89 O12S  2.90 CL5  3.18 O16^a  Q8    1   1.0247  0.4971  0.3784   1.00000  0.05    0.89   1.24 O16^a 1.69 O10S^a  1.94 O25S^b  2.09 H13L^a  Q9    1   0.1645  0.4601  0.2167   1.00000  0.05    0.88   1.04 O9S^a 1.80 O71S^a  2.44 H16E  2.50 H10A  Q10   1   1.2631  0.9200  0.8245   1.00000  0.05    0.88   1.15 O34S^a 2.33 H36A  2.48 H37B^a  2.53 O33S^a
;
_vrf_PLAT975_ZrTrp               
;
PROBLEM: Check Calcd Resid. Dens.  0.67Ang From O10     .       1.78 eA-3
RESPONSE: Probably comes from some kind of unresolved disorder, but as stated aboved we do not want to overparametrized this quite complex structure.
;
_vrf_PLAT417_ZrTrp_2             
;
PROBLEM: Short Inter D-H..H-D       H2H      ..H57A     .       2.14 Ang.
RESPONSE: This is a fact resulting from the disorder present in water molecules located in the pores. We have tried not to disorder the hydrogen atoms in order to avoid an overparametrization but it is true that it means in some cases the appearance of some dubtious H...H distances.
;
_vrf_PLAT430_ZrTrp_2             
;
PROBLEM: Short Inter D...A Contact  O1S      ..O51S     .       2.87 Ang.
RESPONSE: It clearly corresponds to a hydrogen bonding interactions, although the hydrogen atoms have not been located because of the disorder present in this compound.
;
_vrf_PLAT975_ZrTrp_2             
;
PROBLEM: Check Calcd Resid. Dens.  0.50Ang From O10     .       0.88 eA-3
RESPONSE: Probably comes from some kind of unresolved disorder, but as stated aboved we do not want to overparametrized this quite complex structure.
;
# Added during the CSD deposition process: Wednesday 24 April 2024 08:22 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/7

_chemical_name_systematic        
"bis[Octa(mu-L-tryptophan-kO:kO')tetra(mu3-3-hydroxido)tetra(mu3-oxido)Hexazirconium]dodecachloride-water (1/16.5)"
_chemical_formula_moiety         'C88 H116 Cl12 N16 O32 Zr6, 35(H2 O)'
_chemical_formula_sum            'C88 H186 Cl12 N16 O67 Zr6'
_chemical_formula_iupac          
'[Zr6(C11H12N2O2)8(OH)4(O)4(OH2)8]Cl12.16.5(H2O)'
_chemical_formula_weight         3513.24

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   18.5786(7)
_cell_length_b                   20.2190(8)
_cell_length_c                   21.8305(9)
_cell_angle_alpha                102.240(4)
_cell_angle_beta                 93.269(3)
_cell_angle_gamma                111.660(4)
_cell_volume                     7365.1(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    52596
_cell_measurement_theta_min      1.929
_cell_measurement_theta_max      27.425

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_F_000             3612
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    0.724
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.950
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_reflns_number            52596
_diffrn_reflns_av_unetI/netI     0.1872
_diffrn_reflns_av_R_equivalents  0.0887
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.929
_diffrn_reflns_theta_max         27.425
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.871
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.871
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.546
_diffrn_reflns_point_group_measured_fraction_full 0.636
_reflns_number_total             36694
_reflns_number_gt                22087
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.255
_reflns_Friedel_fraction_max     0.222
_reflns_Friedel_fraction_full    0.272

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          'Refined as a 2-component twin.,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0784P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.09(5)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         36694
_refine_ls_number_parameters     3167
_refine_ls_number_restraints     668
_refine_ls_R_factor_all          0.1435
_refine_ls_R_factor_gt           0.0816
_refine_ls_wR_factor_ref         0.2137
_refine_ls_wR_factor_gt          0.1688
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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
Zr5 Zr 0.66657(9) 0.72759(9) 0.60223(8) 0.0183(4) Uani 1 1 d . . . . .
Zr1 Zr 0.66860(9) 0.87094(9) 0.72817(8) 0.0183(4) Uani 1 1 d . . . . .
Zr3 Zr 0.83199(9) 0.86361(8) 0.81300(8) 0.0172(4) Uani 1 1 d . . . . .
Zr2 Zr 0.82895(9) 0.71946(9) 0.68826(8) 0.0172(4) Uani 1 1 d . . . . .
Zr4 Zr 0.66101(9) 0.70562(8) 0.75738(8) 0.0175(4) Uani 1 1 d . . . . .
Zr6 Zr 0.83615(9) 0.88548(9) 0.65698(8) 0.0185(4) Uani 1 1 d . . . . .
Zr12 Zr 1.44103(10) 1.29091(9) 1.15833(8) 0.0200(4) Uani 1 1 d . . . . .
Zr7 Zr 1.25097(9) 1.25330(9) 1.19578(8) 0.0195(4) Uani 1 1 d . . . . .
Zr8 Zr 1.44385(9) 1.13670(9) 1.20543(8) 0.0190(4) Uani 1 1 d . . . . .
Zr11 Zr 1.29161(10) 1.11770(9) 1.09073(8) 0.0186(4) Uani 1 1 d . . . . .
Zr10 Zr 1.25325(9) 1.09948(9) 1.24256(8) 0.0186(4) Uani 1 1 d . . . . .
Zr9 Zr 1.40397(10) 1.27324(9) 1.31066(8) 0.0200(4) Uani 1 1 d . . . . .
Cl24 Cl 1.2119(3) 1.2221(2) 0.9405(2) 0.0304(11) Uani 1 1 d . . . . .
Cl16 Cl 0.9454(3) 0.7441(2) 0.9255(2) 0.0312(11) Uani 1 1 d . . . . .
Cl11 Cl 0.5494(3) 0.4684(3) 0.4896(2) 0.0368(12) Uani 1 1 d . . . . .
Cl7 Cl 0.2775(3) 0.3737(3) 0.4686(2) 0.0384(13) Uani 1 1 d . . . . .
Cl14 Cl 0.7850(3) 0.6378(3) 0.4475(2) 0.0359(12) Uani 1 1 d . . . . .
Cl22 Cl 0.9112(3) 1.1187(3) 0.9016(3) 0.0468(15) Uani 1 1 d . . . . .
Cl23 Cl 0.9802(3) 1.2121(3) 1.1496(3) 0.0459(14) Uani 1 1 d . . . . .
Cl13 Cl 0.6986(3) 0.2606(3) 0.3185(3) 0.0446(14) Uani 1 1 d . . . . .
Cl10 Cl 0.5632(3) 0.5977(3) 0.3566(3) 0.0452(14) Uani 1 1 d . . . . .
Cl20 Cl 1.0371(3) 0.9947(3) 0.9651(3) 0.0488(15) Uani 1 1 d . . . . .
Cl12 Cl 0.5729(3) 0.3656(3) 0.6622(3) 0.0456(14) Uani 1 1 d . . . . .
Cl4 Cl 0.4979(3) 0.7671(3) 0.9628(3) 0.0480(14) Uani 1 1 d . . . . .
Cl18 Cl 1.2791(3) 0.8719(3) 1.0276(3) 0.0493(15) Uani 1 1 d . . . . .
Cl8 Cl 0.4486(3) 0.1201(3) 0.4098(3) 0.0474(14) Uani 1 1 d . . . . .
Cl21 Cl 0.8851(4) 0.9112(3) 1.1073(3) 0.0573(17) Uani 1 1 d . . . . .
Cl5 Cl 0.3509(5) 0.6498(4) 0.5738(3) 0.072(2) Uani 1 1 d . . . . .
Cl3 Cl 0.7299(4) 1.0560(4) 0.4836(4) 0.084(2) Uani 1 1 d . . . . .
Cl1 Cl 0.5890(5) 1.2137(4) 0.9052(5) 0.094(3) Uani 1 1 d . . . . .
Cl2 Cl 0.6031(6) 1.0691(5) 1.0563(4) 0.100(3) Uani 1 1 d . . . . .
Cl19 Cl 1.3904(4) 1.1264(5) 0.7570(4) 0.082(2) Uani 1 1 d . . . . .
Cl17 Cl 1.0874(5) 0.9273(6) 0.7425(5) 0.112(3) Uani 1 1 d . . . . .
Cl6 Cl 0.3134(5) 0.5664(4) 0.3499(5) 0.096(3) Uani 1 1 d . . . . .
O178 O 1.1436(7) 1.2068(6) 1.2410(5) 0.023(3) Uani 1 1 d . . . . .
O3 O 0.7814(6) 0.7529(6) 0.7666(5) 0.018(3) Uani 1 1 d . . . . .
O1H O 0.7026(6) 0.8486(6) 0.6306(6) 0.020(3) Uani 1 1 d . U . . .
H1H H 0.685090 0.871236 0.599258 0.030 Uiso 1 1 calc R U . . .
O1 O 0.7878(6) 0.8956(6) 0.7396(5) 0.015(2) Uani 1 1 d . U . . .
O8 O 1.3243(6) 1.0959(6) 1.1728(5) 0.020(3) Uani 1 1 d . . . . .
O59 O 0.7992(6) 0.8085(6) 0.8975(5) 0.018(3) Uani 1 1 d . . . . .
O6 O 1.3220(6) 1.2284(6) 1.1327(5) 0.017(3) Uani 1 1 d . . . . .
O7 O 1.2895(7) 1.2118(6) 1.2627(6) 0.025(3) Uani 1 1 d . . . . .
O89 O 0.5537(7) 0.6149(6) 0.7003(6) 0.022(3) Uani 1 1 d . U . . .
O188 O 1.2819(7) 1.0097(7) 1.2616(6) 0.026(3) Uani 1 1 d . . . . .
O119 O 1.5264(7) 1.3928(6) 1.2213(5) 0.022(3) Uani 1 1 d . . . . .
O2 O 0.6396(7) 0.7600(6) 0.6929(5) 0.020(3) Uani 1 1 d . . . . .
O138 O 1.1958(6) 1.0066(6) 1.0810(5) 0.021(3) Uani 1 1 d . . . . .
O29 O 0.7932(7) 0.6183(6) 0.7266(6) 0.023(3) Uani 1 1 d . . . . .
O48 O 0.8172(7) 0.9871(6) 0.6515(6) 0.024(3) Uani 1 1 d . . . . .
O69 O 0.9355(6) 0.9804(6) 0.7142(5) 0.022(3) Uani 1 1 d . . . . .
O3H O 0.8911(7) 0.8398(6) 0.7294(5) 0.021(3) Uani 1 1 d . . . . .
H3H H 0.949608 0.859026 0.737399 0.032 Uiso 1 1 calc R U . . .
O6W O 0.9384(7) 0.8596(6) 0.8587(6) 0.026(3) Uani 1 1 d . . . . .
H6WA H 0.944400 0.823980 0.871960 0.039 Uiso 1 1 d . U . . .
H6WB H 0.968400 0.897350 0.887550 0.039 Uiso 1 1 d . U . . .
O128 O 1.4443(7) 1.2776(6) 1.0563(5) 0.023(3) Uani 1 1 d . . . . .
O4 O 0.7861(6) 0.7724(6) 0.6334(5) 0.023(3) Uani 1 1 d . . . . .
O4H O 0.6975(6) 0.6635(6) 0.6622(5) 0.016(3) Uani 1 1 d . . . . .
H4H H 0.675727 0.608986 0.644678 0.025 Uiso 1 1 calc R U . . .
O15W O 1.5338(7) 1.1457(7) 1.2815(6) 0.030(3) Uani 1 1 d . . . . .
H15A H 1.581000 1.176310 1.296230 0.045 Uiso 1 1 d . U . . .
H15B H 1.514670 1.137850 1.315660 0.045 Uiso 1 1 d . U . . .
O8H O 1.3848(6) 1.1546(6) 1.2902(6) 0.021(3) Uani 1 1 d . . . . .
H8H H 1.398572 1.136774 1.326793 0.032 Uiso 1 1 calc R U . . .
O5 O 1.4542(7) 1.2448(6) 1.2323(5) 0.023(3) Uani 1 1 d . . . . .
Cl15 Cl 1.1448(7) 0.7327(6) 0.6862(6) 0.152(5) Uani 1 1 d . . . . .
O28 O 0.6794(7) 0.6052(6) 0.7639(5) 0.019(3) Uani 1 1 d . . . . .
O38 O 0.9291(7) 0.7575(6) 0.6335(6) 0.022(3) Uani 1 1 d . . . . .
O139 O 1.1688(6) 0.9958(6) 1.1777(6) 0.024(3) Uani 1 1 d . . . . .
O7W O 0.8345(7) 0.9502(6) 0.8921(5) 0.025(3) Uani 1 1 d . . . . .
H7WA H 0.822550 0.950660 0.929520 0.038 Uiso 1 1 d . U . . .
H7WB H 0.858080 0.997180 0.894810 0.038 Uiso 1 1 d . U . . .
O79 O 0.7169(6) 0.7666(6) 0.5190(6) 0.024(3) Uani 1 1 d . . . . .
O2H O 0.7034(6) 0.8297(6) 0.8072(6) 0.022(3) Uani 1 1 d . . . . .
H2H H 0.683540 0.842076 0.847933 0.033 Uiso 1 1 calc R U . . .
O19 O 0.5597(7) 0.7200(6) 0.7946(6) 0.023(3) Uani 1 1 d . . . . .
O149 O 1.3404(7) 1.2318(7) 1.3883(6) 0.032(3) Uani 1 1 d . . . . .
O148 O 1.2555(7) 1.1158(6) 1.3461(5) 0.022(3) Uani 1 1 d . . . . .
O18 O 0.5558(7) 0.8175(6) 0.7641(6) 0.028(3) Uani 1 1 d . . . . .
O169 O 1.2839(7) 1.3474(6) 1.1480(6) 0.024(3) Uani 1 1 d . U . . .
O179 O 1.1395(7) 1.1027(6) 1.2622(6) 0.025(3) Uani 1 1 d . . . . .
O6H O 1.4210(7) 1.1683(6) 1.1178(5) 0.022(3) Uani 1 1 d . . . . .
H6H H 1.452040 1.158649 1.083568 0.033 Uiso 1 1 calc R U . . .
O11W O 1.1485(7) 1.2337(7) 1.1292(6) 0.032(3) Uani 1 1 d . . . . .
H11A H 1.150100 1.257570 1.101660 0.049 Uiso 1 1 d . U . . .
H11B H 1.103430 1.223100 1.139410 0.049 Uiso 1 1 d . U . . .
O13W O 1.3210(7) 1.0366(6) 1.0272(6) 0.025(3) Uani 1 1 d . U . . .
H13E H 1.340010 1.038030 0.991660 0.037 Uiso 1 1 d . U . . .
H13F H 1.309790 0.989850 1.026350 0.037 Uiso 1 1 d . U . . .
O68 O 0.9338(7) 0.9695(7) 0.8133(6) 0.028(3) Uani 1 1 d . . . . .
O158 O 1.5639(7) 1.1970(6) 1.1825(6) 0.026(3) Uani 1 1 d . . . . .
O159 O 1.5595(7) 1.2925(7) 1.1475(6) 0.027(3) Uani 1 1 d . . . . .
O7H O 1.2081(7) 1.1318(6) 1.1568(5) 0.023(3) Uani 1 1 d . . . . .
H7H H 1.151098 1.105302 1.139688 0.035 Uiso 1 1 calc R U . . .
O12W O 1.1973(7) 1.1121(7) 1.0228(6) 0.031(3) Uani 1 1 d . . . . .
H12A H 1.149890 1.080840 1.009210 0.047 Uiso 1 1 d . U . . .
H12B H 1.203950 1.141100 0.998360 0.047 Uiso 1 1 d . U . . .
O189 O 1.4010(6) 1.0283(6) 1.2327(6) 0.022(3) Uani 1 1 d . . . . .
O14W O 1.4717(7) 1.0560(6) 1.1378(6) 0.028(3) Uani 1 1 d . . . . .
H14C H 1.459310 1.010060 1.136040 0.043 Uiso 1 1 d . U . . .
H14D H 1.509540 1.064480 1.115070 0.043 Uiso 1 1 d . U . . .
O118 O 1.5128(7) 1.3759(6) 1.3199(6) 0.024(3) Uani 1 1 d . . . . .
O1W O 0.5752(7) 0.8825(7) 0.6706(6) 0.027(3) Uani 1 1 d . . . . .
H1WA H 0.576980 0.924800 0.669790 0.040 Uiso 1 1 d . U . . .
H1WB H 0.526850 0.855340 0.663400 0.040 Uiso 1 1 d . U . . .
O168 O 1.4086(7) 1.3769(6) 1.1317(6) 0.026(3) Uani 1 1 d . U . . .
O3W O 0.6602(7) 0.6321(6) 0.5298(6) 0.026(3) Uani 1 1 d . . . . .
H3WA H 0.692390 0.629710 0.503550 0.039 Uiso 1 1 d . U . . .
H3WB H 0.625750 0.588580 0.520930 0.039 Uiso 1 1 d . U . . .
O9W O 1.3811(7) 1.3639(6) 1.3691(6) 0.030(3) Uani 1 1 d . . . . .
H9WA H 1.383340 1.397800 1.351290 0.045 Uiso 1 1 d . U . . .
H9WB H 1.348180 1.363490 1.394180 0.045 Uiso 1 1 d . U . . .
O58 O 0.6856(7) 0.7105(6) 0.8576(5) 0.024(3) Uani 1 1 d . . . . .
O5W O 0.9296(7) 0.7201(6) 0.7458(6) 0.026(3) Uani 1 1 d . . . . .
H5WA H 0.975210 0.753760 0.762700 0.038 Uiso 1 1 d . U . . .
H5WB H 0.933570 0.681760 0.754970 0.038 Uiso 1 1 d . U . . .
O39 O 0.9369(7) 0.8675(6) 0.6196(6) 0.022(3) Uani 1 1 d . . . . .
O5H O 1.3755(6) 1.3258(6) 1.2374(5) 0.021(3) Uani 1 1 d . . . . .
H5H H 1.387591 1.379682 1.251776 0.031 Uiso 1 1 calc R U . . .
O16W O 1.4929(6) 1.2760(6) 1.3813(6) 0.027(3) Uani 1 1 d . . . . .
H16A H 1.542370 1.296490 1.394570 0.041 Uiso 1 1 d . U . . .
H16B H 1.480490 1.234770 1.392790 0.041 Uiso 1 1 d . U . . .
O49 O 0.7188(7) 0.9825(6) 0.7083(6) 0.023(3) Uani 1 1 d . . . . .
O67S O 1.1459(7) 1.3026(7) 1.0418(6) 0.031(3) Uani 1 1 d . . . . .
H67A H 1.106840 1.304540 1.019080 0.046 Uiso 1 1 d . U . . .
H67B H 1.168820 1.283010 1.013440 0.046 Uiso 1 1 d . U . . .
O28S O 0.9510(7) 0.5987(6) 0.7671(6) 0.034(3) Uani 1 1 d . . . . .
H28A H 0.975730 0.607420 0.804710 0.051 Uiso 1 1 d . U . . .
H28B H 0.982370 0.589340 0.741530 0.051 Uiso 1 1 d . U . . .
O78 O 0.8206(7) 0.8746(6) 0.5530(6) 0.028(3) Uani 1 1 d . . . . .
O7S O 0.4062(8) 0.4694(7) 0.3039(7) 0.042(4) Uiso 1 1 d . . . . .
O2W O 0.5705(7) 0.7358(6) 0.5433(6) 0.029(3) Uani 1 1 d . . . . .
H2WA H 0.533800 0.694050 0.525650 0.044 Uiso 1 1 d . U . . .
H2WB H 0.582600 0.755500 0.512580 0.044 Uiso 1 1 d . U . . .
O88 O 0.5536(7) 0.6331(6) 0.6021(6) 0.028(3) Uani 1 1 d . . . . .
O20S O 0.6442(8) 0.5159(6) 0.6239(6) 0.040(4) Uani 1 1 d . . . . .
H20A H 0.621990 0.501880 0.585310 0.060 Uiso 1 1 d . U . . .
H20B H 0.628810 0.475030 0.635450 0.060 Uiso 1 1 d . U . . .
O8W O 0.6619(8) 0.9514(7) 0.8084(6) 0.036(4) Uani 1 1 d . . . . .
H8WA H 0.694060 0.997400 0.819220 0.055 Uiso 1 1 d . U . . .
H8WB H 0.621650 0.952220 0.823450 0.055 Uiso 1 1 d . U . . .
O10W O 1.2352(8) 1.3448(7) 1.2588(6) 0.035(3) Uani 1 1 d . . . . .
H10A H 1.225570 1.378330 1.247040 0.053 Uiso 1 1 d . U . . .
H10B H 1.209890 1.338230 1.289890 0.053 Uiso 1 1 d . U . . .
O4W O 0.8219(7) 0.6268(6) 0.6113(6) 0.026(3) Uani 1 1 d . . . . .
H4WA H 0.809350 0.580940 0.613640 0.039 Uiso 1 1 d . U . . .
H4WB H 0.857030 0.630780 0.586760 0.039 Uiso 1 1 d . U . . .
N113 N 1.6466(9) 1.4864(8) 1.3743(7) 0.028(3) Uani 1 1 d . U . . .
H11C H 1.639426 1.444832 1.387233 0.033 Uiso 1 1 calc R U . . .
H11D H 1.613444 1.506655 1.391056 0.033 Uiso 1 1 calc R U . . .
H11E H 1.696946 1.519148 1.387609 0.033 Uiso 1 1 calc R U . . .
O129 O 1.3422(7) 1.1685(6) 1.0110(5) 0.022(3) Uani 1 1 d . . . . .
Cl9 Cl 0.9317(7) 0.4795(6) 0.5355(7) 0.165(5) Uani 1 1 d . . . . .
O38S O 1.0511(7) 1.0572(7) 1.1151(6) 0.039(4) Uani 1 1 d . . . . .
H38A H 1.055040 1.047100 1.074810 0.059 Uiso 1 1 d . U . . .
H38B H 1.007370 1.022130 1.116110 0.059 Uiso 1 1 d . U . . .
O21S O 0.7993(8) 0.4880(7) 0.6123(6) 0.039(4) Uani 1 1 d . . . . .
H21A H 0.834580 0.484650 0.587380 0.059 Uiso 1 1 d . U . . .
H21B H 0.755200 0.462750 0.587790 0.059 Uiso 1 1 d . U . . .
O60S O 0.4290(7) 0.9115(7) 1.1226(7) 0.040(3) Uiso 1 1 d . . . . .
C22 C 0.7350(10) 0.5197(9) 0.7722(8) 0.020(3) Uani 1 1 d . U . . .
H22 H 0.682151 0.479025 0.757310 0.024 Uiso 1 1 calc R U . . .
C51 C 0.7435(10) 0.7515(9) 0.8994(8) 0.020(3) Uani 1 1 d . U . . .
N183 N 1.4028(8) 0.9022(8) 1.2476(7) 0.027(3) Uani 1 1 d . U . . .
H18A H 1.410276 0.902910 1.206913 0.032 Uiso 1 1 calc R U . . .
H18B H 1.396876 0.857413 1.253673 0.032 Uiso 1 1 calc R U . . .
H18C H 1.444920 0.937664 1.274590 0.032 Uiso 1 1 calc R U . . .
O65S O 1.0040(7) 1.2793(7) 0.9809(6) 0.036(3) Uiso 1 1 d . . . . .
O57S O 0.6487(7) 0.8607(7) 0.9144(6) 0.042(4) Uani 1 1 d . . . . .
H57A H 0.683990 0.889480 0.945580 0.063 Uiso 1 1 d . U . . .
H57B H 0.610010 0.839100 0.931860 0.063 Uiso 1 1 d . U . . .
O58S O 0.7449(8) 1.0972(7) 0.8394(7) 0.041(4) Uiso 1 1 d . . . . .
N73D N 0.8470(9) 0.8786(8) 0.2548(7) 0.038(4) Uani 1 1 d . U . . .
H73D H 0.833932 0.873058 0.214058 0.046 Uiso 1 1 calc R U . . .
O8S O 0.1483(8) 0.3418(8) 0.3532(7) 0.044(4) Uiso 1 1 d . . . . .
C181 C 1.3355(12) 0.9920(9) 1.2513(9) 0.029(4) Uani 1 1 d . U . . .
O1A O 0.4681(8) 0.3132(7) 0.5252(7) 0.043(4) Uiso 1 1 d . . . . .
O41S O 0.4170(7) 0.8079(8) 0.6608(7) 0.047(4) Uani 1 1 d . . . . .
H41A H 0.407370 0.763600 0.638110 0.070 Uiso 1 1 d . U . . .
H41B H 0.391150 0.824790 0.638260 0.070 Uiso 1 1 d . U . . .
N63 N 1.0717(9) 1.0825(8) 0.8531(7) 0.037(4) Uani 1 1 d . U . . .
H63A H 1.090583 1.046383 0.847395 0.045 Uiso 1 1 calc R U . . .
H63B H 1.039382 1.076934 0.883104 0.045 Uiso 1 1 calc R U . . .
H63C H 1.112315 1.127151 0.866032 0.045 Uiso 1 1 calc R U . . .
O5S O 0.6467(8) 0.3591(7) 0.4163(7) 0.041(4) Uiso 1 1 d . . . . .
C41 C 0.7717(10) 1.0134(10) 0.6784(9) 0.022(4) Uani 1 1 d . U . . .
C161 C 1.3436(11) 1.3841(9) 1.1294(9) 0.024(4) Uani 1 1 d . U . . .
O62S O 0.7919(10) 0.9555(8) 1.0060(7) 0.060(5) Uani 1 1 d . . . . .
H62A H 0.805550 1.002220 1.017910 0.090 Uiso 1 1 d . U . . .
H62B H 0.817180 0.946090 1.034280 0.090 Uiso 1 1 d . U . . .
N63I N 1.4300(9) 1.6635(8) 1.0540(8) 0.036(3) Uani 1 1 d . U . . .
H63I H 1.452581 1.686323 1.025794 0.043 Uiso 1 1 calc R U . . .
O17S O 0.5894(9) 0.7833(8) 0.4304(6) 0.056(5) Uani 1 1 d . . . . .
H17G H 0.595040 0.826620 0.425900 0.084 Uiso 1 1 d . U . . .
H17H H 0.555210 0.754870 0.397870 0.084 Uiso 1 1 d . U . . .
C81D C 0.3401(10) 0.4309(10) 0.6451(8) 0.027(3) Uani 1 1 d . U . . .
O36S O 1.3726(9) 1.0467(7) 0.9173(7) 0.054(4) Uani 1 1 d . . . . .
H36A H 1.373130 1.008390 0.892710 0.081 Uiso 1 1 d . U . . .
H36B H 1.417580 1.065840 0.940710 0.081 Uiso 1 1 d . U . . .
O15S O 0.4578(9) 0.6074(8) 0.4651(7) 0.048(4) Uani 1 1 d . . . . .
H15J H 0.491740 0.604080 0.439840 0.072 Uiso 1 1 d . U . . .
H15K H 0.417410 0.598180 0.438880 0.072 Uiso 1 1 d . U . . .
O29S O 1.0496(8) 0.6577(8) 0.8797(8) 0.053(4) Uiso 1 1 d . . . . .
N23 N 0.7941(8) 0.4941(7) 0.7445(7) 0.023(3) Uani 1 1 d . U . . .
H23A H 0.784657 0.484123 0.701504 0.028 Uiso 1 1 calc R U . . .
H23B H 0.791071 0.452650 0.756225 0.028 Uiso 1 1 calc R U . . .
H23C H 0.842835 0.529778 0.758885 0.028 Uiso 1 1 calc R U . . .
C44 C 0.8712(10) 1.1407(10) 0.7257(10) 0.034(4) Uani 1 1 d . U . . .
H44A H 0.870549 1.125986 0.766236 0.040 Uiso 1 1 calc R U . . .
H44B H 0.912395 1.129419 0.704345 0.040 Uiso 1 1 calc R U . . .
N133 N 1.0898(9) 0.8787(8) 1.0204(7) 0.034(4) Uani 1 1 d . U . . .
H13G H 1.048656 0.835413 1.002689 0.041 Uiso 1 1 calc R U . . .
H13H H 1.135120 0.874444 1.010493 0.041 Uiso 1 1 calc R U . . .
H13I H 1.083735 0.915088 1.005066 0.041 Uiso 1 1 calc R U . . .
C171 C 1.1130(9) 1.1504(9) 1.2619(8) 0.020(3) Uani 1 1 d . U . . .
N83 N 0.4234(8) 0.5156(8) 0.5537(7) 0.029(3) Uani 1 1 d . U . . .
H83A H 0.424332 0.552660 0.535919 0.035 Uiso 1 1 calc R U . . .
H83B H 0.375384 0.478123 0.542249 0.035 Uiso 1 1 calc R U . . .
H83C H 0.460568 0.499082 0.540094 0.035 Uiso 1 1 calc R U . . .
C151 C 1.5953(11) 1.2545(10) 1.1640(9) 0.030(4) Uani 1 1 d . U . . .
O19S O 0.6302(7) 0.7157(7) 0.2772(7) 0.041(4) Uiso 1 1 d . . . . .
C82 C 0.4399(10) 0.5437(9) 0.6249(8) 0.024(3) Uani 1 1 d . U . . .
H82 H 0.403435 0.568387 0.637668 0.029 Uiso 1 1 calc R U . . .
N163 N 1.2595(8) 1.4440(8) 1.0995(8) 0.034(4) Uani 1 1 d . U . . .
H16C H 1.251591 1.465489 1.068471 0.041 Uiso 1 1 calc R U . . .
H16E H 1.251921 1.468290 1.137065 0.041 Uiso 1 1 calc R U . . .
H16F H 1.225171 1.396237 1.089649 0.041 Uiso 1 1 calc R U . . .
C61 C 0.9599(10) 1.0021(9) 0.7713(8) 0.020(3) Uani 1 1 d . U . . .
O6S O 0.6789(9) 0.3587(9) 0.5437(8) 0.061(5) Uiso 1 1 d . . . . .
C71 C 0.7763(10) 0.8194(10) 0.5084(8) 0.025(4) Uani 1 1 d . U . . .
N13 N 0.4138(8) 0.7952(8) 0.7887(8) 0.032(4) Uani 1 1 d . U . . .
H13A H 0.416356 0.799838 0.748205 0.038 Uiso 1 1 calc R U . . .
H13B H 0.444310 0.838843 0.816198 0.038 Uiso 1 1 calc R U . . .
H13C H 0.363292 0.782227 0.796101 0.038 Uiso 1 1 calc R U . . .
N153 N 1.7096(9) 1.2218(8) 1.1699(8) 0.034(4) Uani 1 1 d . U . . .
H15C H 1.685935 1.179064 1.139336 0.040 Uiso 1 1 calc R U . . .
H15E H 1.698071 1.213799 1.208326 0.040 Uiso 1 1 calc R U . . .
H15F H 1.762419 1.238498 1.170477 0.040 Uiso 1 1 calc R U . . .
O70S O 0.8663(9) 1.2729(8) 1.2171(8) 0.058(4) Uiso 1 1 d . . . . .
C31 C 0.9574(10) 0.8156(10) 0.6148(9) 0.025(3) Uani 1 1 d . U . . .
C29D C 0.8210(11) 0.4649(10) 0.8899(8) 0.027(3) Uani 1 1 d . U . . .
C152 C 1.6812(10) 1.2773(9) 1.1563(9) 0.025(3) Uani 1 1 d . U . . .
H152 H 1.711208 1.324647 1.188682 0.030 Uiso 1 1 calc R U . . .
O68S O 1.2500(8) 1.3921(8) 0.9482(8) 0.055(4) Uiso 1 1 d . . . . .
N33I N 1.0145(10) 0.6485(8) 1.0233(8) 0.040(4) Uani 1 1 d . U . . .
H33I H 1.014538 0.609604 0.996059 0.048 Uiso 1 1 calc R U . . .
N73 N 0.7310(9) 0.7502(8) 0.4002(7) 0.033(4) Uani 1 1 d . U . . .
H73A H 0.735109 0.751904 0.359182 0.040 Uiso 1 1 calc R U . . .
H73B H 0.683033 0.748656 0.408638 0.040 Uiso 1 1 calc R U . . .
H73C H 0.736768 0.709300 0.406594 0.040 Uiso 1 1 calc R U . . .
C71D C 0.8349(11) 0.8851(10) 0.3571(9) 0.032(4) Uani 1 1 d . U . . .
C54I C 1.9119(11) 1.3906(12) 1.0915(10) 0.037(4) Uani 1 1 d . U . . .
C11 C 0.5281(10) 0.7605(9) 0.7850(8) 0.020(3) Uani 1 1 d . U . . .
C122 C 1.4159(11) 1.2409(10) 0.9443(9) 0.032(3) Uani 1 1 d . U . . .
H122 H 1.468962 1.240889 0.938658 0.038 Uiso 1 1 calc R U . . .
N43I N 1.0598(9) 1.2004(10) 1.4561(8) 0.046(4) Uani 1 1 d . U . . .
H43I H 1.042341 1.231606 1.444622 0.055 Uiso 1 1 calc R U . . .
O13S O 0.4306(8) 0.7718(8) 0.2456(8) 0.053(4) Uiso 1 1 d . . . . .
O63S O 0.6642(9) 0.8902(9) 1.1768(8) 0.063(5) Uiso 1 1 d . . . . .
O30S O 1.2593(9) 0.7808(9) 0.8131(8) 0.062(5) Uiso 1 1 d . . . . .
C141 C 1.2896(11) 1.1693(11) 1.3911(10) 0.030(3) Uani 1 1 d . U . . .
N53 N 0.8145(8) 0.7595(8) 1.0040(7) 0.028(3) Uani 1 1 d . U . . .
H53A H 0.856432 0.762672 0.983411 0.034 Uiso 1 1 calc R U . . .
H53B H 0.814498 0.735173 1.034607 0.034 Uiso 1 1 calc R U . . .
H53C H 0.817508 0.805513 1.022092 0.034 Uiso 1 1 calc R U . . .
N173 N 1.0197(8) 1.2057(8) 1.2902(8) 0.029(3) Uani 1 1 d . U . . .
H17A H 1.001264 1.203995 1.250134 0.035 Uiso 1 1 calc R U . . .
H17B H 1.063434 1.247466 1.305496 0.035 Uiso 1 1 calc R U . . .
H17C H 0.982380 1.205534 1.315526 0.035 Uiso 1 1 calc R U . . .
C42 C 0.7903(10) 1.0938(9) 0.6831(9) 0.027(4) Uani 1 1 d . U . . .
H42 H 0.792142 1.103054 0.639944 0.033 Uiso 1 1 calc R U . . .
N43 N 0.7286(8) 1.1134(8) 0.7125(8) 0.035(4) Uani 1 1 d . U . . .
H43A H 0.680634 1.079928 0.692475 0.042 Uiso 1 1 calc R U . . .
H43B H 0.733906 1.158911 0.708978 0.042 Uiso 1 1 calc R U . . .
H43C H 0.733324 1.113289 0.754251 0.042 Uiso 1 1 calc R U . . .
O66S O 1.0940(9) 1.3782(9) 0.9200(9) 0.067(5) Uiso 1 1 d . . . . .
O26S O 1.0290(9) 0.5755(9) 0.6658(8) 0.066(5) Uiso 1 1 d . . . . .
C12 C 0.4421(9) 0.7376(9) 0.7977(9) 0.025(4) Uani 1 1 d . U . . .
H12 H 0.439269 0.732371 0.842127 0.029 Uiso 1 1 calc R U . . .
N63D N 1.2792(9) 1.2409(8) 0.7907(7) 0.033(3) Uani 1 1 d . U . . .
H63D H 1.330221 1.255446 0.800341 0.039 Uiso 1 1 calc R U . . .
N23D N 0.7161(10) 0.3730(9) 0.9052(8) 0.040(4) Uani 1 1 d . U . . .
H23D H 0.686456 0.332242 0.914587 0.048 Uiso 1 1 calc R U . . .
N33 N 1.0494(9) 0.7583(9) 0.5791(9) 0.038(4) Uani 1 1 d . U . . .
H33A H 1.095149 0.765742 0.563143 0.046 Uiso 1 1 calc R U . . .
H33B H 1.010045 0.719062 0.552525 0.046 Uiso 1 1 calc R U . . .
H33C H 1.054042 0.749391 0.617926 0.046 Uiso 1 1 calc R U . . .
C29I C 1.4612(12) 1.4165(11) 0.8809(10) 0.038(2) Uani 1 1 d . U . . .
O61S O 0.5583(9) 0.8939(9) 1.0832(9) 0.068(5) Uiso 1 1 d . . . . .
O64S O 0.8449(9) 1.1074(9) 1.0342(8) 0.060(5) Uiso 1 1 d . . . . .
C162 C 1.3393(11) 1.4473(10) 1.1046(10) 0.030(4) Uani 1 1 d . U . . .
H162 H 1.352965 1.440398 1.060668 0.036 Uiso 1 1 calc R U . . .
O10S O 0.065(2) 0.436(2) 0.354(2) 0.089(12) Uiso 0.5 1 d . . P . .
O51S O 0.8929(8) 1.2407(8) 0.3354(7) 0.046(4) Uiso 1 1 d . . . . .
N23I N 1.5058(8) 1.3669(9) 0.8018(9) 0.038(3) Uani 1 1 d . U . . .
H23I H 1.524974 1.359872 0.766108 0.045 Uiso 1 1 calc R U . . .
N53D N 0.6487(10) 0.6765(9) 1.1468(8) 0.045(4) Uani 1 1 d . U . . .
H53D H 0.647591 0.688898 1.187754 0.054 Uiso 1 1 calc R U . . .
C84 C 0.4235(10) 0.4823(9) 0.6564(9) 0.026(3) Uani 1 1 d . U . . .
H84A H 0.455571 0.454176 0.641310 0.031 Uiso 1 1 calc R U . . .
H84B H 0.440133 0.503296 0.702676 0.031 Uiso 1 1 calc R U . . .
C41I C 1.1391(10) 1.1367(10) 1.4663(10) 0.034(3) Uani 1 1 d . U . . .
C111 C 1.5485(10) 1.4077(10) 1.2799(9) 0.025(3) Uani 1 1 d . U . . .
C51D C 0.6597(11) 0.6880(11) 1.0469(9) 0.030(3) Uani 1 1 d . U . . .
C62 C 1.0272(10) 1.0778(9) 0.7922(9) 0.026(3) Uani 1 1 d . U . . .
H62 H 1.002767 1.114645 0.801807 0.031 Uiso 1 1 calc R U . . .
O31S O 1.2162(9) 0.7247(8) 0.9183(8) 0.055(4) Uiso 1 1 d . . . . .
C31I C 1.0570(11) 0.7630(10) 1.0872(9) 0.030(4) Uani 1 1 d . U . . .
C112 C 1.6299(10) 1.4677(10) 1.3030(9) 0.025(3) Uani 1 1 d . U . . .
H112 H 1.632811 1.512555 1.289016 0.030 Uiso 1 1 calc R U . . .
O22S O 0.9229(11) 0.6290(9) 0.5181(9) 0.081(6) Uani 1 1 d . . . . .
H22A H 0.880640 0.623260 0.494010 0.121 Uiso 1 1 d . U . . .
H22B H 0.916530 0.584220 0.515840 0.121 Uiso 1 1 d . U . . .
N123 N 1.3561(9) 1.1768(8) 0.8949(7) 0.035(4) Uani 1 1 d . U . . .
H12C H 1.373483 1.174760 0.856701 0.042 Uiso 1 1 calc R U . . .
H12E H 1.309872 1.182669 0.892032 0.042 Uiso 1 1 calc R U . . .
H12F H 1.348896 1.134257 0.906305 0.042 Uiso 1 1 calc R U . . .
O16S O 0.5890(10) 0.8382(9) 0.2713(9) 0.068(5) Uiso 1 1 d . . . . .
C52D C 0.6653(11) 0.7248(11) 1.1063(10) 0.035(4) Uani 1 1 d . U . . .
H52D H 0.678557 0.776259 1.119785 0.042 Uiso 1 1 calc R U . . .
C59D C 0.6414(10) 0.6111(10) 1.0469(9) 0.029(3) Uani 1 1 d . U . . .
N33D N 1.2056(10) 0.8765(10) 0.4455(9) 0.052(5) Uani 1 1 d . U . . .
H33D H 1.231756 0.866834 0.414797 0.063 Uiso 1 1 calc R U . . .
O40S O 0.5029(10) 0.8894(9) 0.4996(10) 0.079(6) Uani 1 1 d . . . . .
H40A H 0.476730 0.912310 0.518670 0.119 Uiso 1 1 d . U . . .
H40B H 0.510400 0.903650 0.464610 0.119 Uiso 1 1 d . U . . .
C131 C 1.1589(10) 0.9741(9) 1.1189(9) 0.021(3) Uani 1 1 d . U . . .
C89I C 1.2169(11) 0.7748(10) 1.3076(9) 0.030(4) Uani 1 1 d . U . . .
C132 C 1.0930(11) 0.8970(9) 1.0914(8) 0.030(4) Uani 1 1 d . U . . .
H132 H 1.041844 0.898335 1.101932 0.036 Uiso 1 1 calc R U . . .
C64D C 1.2385(11) 1.2853(10) 0.7885(9) 0.030(3) Uani 1 1 d . U . . .
N83D N 0.2085(9) 0.3836(9) 0.6232(8) 0.040(3) Uani 1 1 d . U . . .
H83D H 0.160064 0.380131 0.615409 0.048 Uiso 1 1 calc R U . . .
C62I C 1.4464(10) 1.6127(11) 1.0739(10) 0.034(4) Uani 1 1 d . U . . .
H62I H 1.486717 1.597258 1.060731 0.041 Uiso 1 1 calc R U . . .
N143 N 1.3088(9) 1.2362(8) 1.5032(8) 0.040(4) Uani 1 1 d . U . . .
H14E H 1.288651 1.264940 1.487302 0.047 Uiso 1 1 calc R U . . .
H14F H 1.362082 1.257624 1.508780 0.047 Uiso 1 1 calc R U . . .
H14G H 1.292415 1.231251 1.541015 0.047 Uiso 1 1 calc R U . . .
C182 C 1.3307(11) 0.9163(10) 1.2603(9) 0.029(4) Uani 1 1 d . U . . .
H182 H 1.286209 0.877564 1.228762 0.035 Uiso 1 1 calc R U . . .
C28D C 0.9010(11) 0.5045(11) 0.8924(9) 0.035(4) Uani 1 1 d . U . . .
H28D H 0.919523 0.548159 0.878050 0.041 Uiso 1 1 calc R U . . .
C54 C 0.6717(10) 0.7195(10) 0.9917(9) 0.030(3) Uani 1 1 d . U . . .
H54A H 0.675828 0.770821 1.005090 0.036 Uiso 1 1 calc R U . . .
H54B H 0.624208 0.691962 0.959577 0.036 Uiso 1 1 calc R U . . .
C84D C 0.2313(11) 0.3262(10) 0.6290(9) 0.033(3) Uani 1 1 d . U . . .
C55D C 0.6151(10) 0.5421(11) 1.1291(10) 0.032(4) Uani 1 1 d . U . . .
H55D H 0.610195 0.539651 1.171760 0.038 Uiso 1 1 calc R U . . .
C24 C 0.7498(12) 0.5389(10) 0.8453(9) 0.031(3) Uani 1 1 d . U . . .
H24A H 0.800649 0.581093 0.860709 0.037 Uiso 1 1 calc R U . . .
H24B H 0.708367 0.554189 0.861992 0.037 Uiso 1 1 calc R U . . .
N73I N 0.8137(9) 1.0543(8) 1.3538(9) 0.040(3) Uani 1 1 d . U . . .
H73I H 0.794688 1.051606 1.389618 0.048 Uiso 1 1 calc R U . . .
C24I C 1.4974(11) 1.4287(11) 0.8290(10) 0.033(3) Uani 1 1 d . U . . .
C58D C 0.6274(9) 0.5465(10) 1.0021(9) 0.027(3) Uani 1 1 d . U . . .
H58D H 0.630930 0.547161 0.959018 0.032 Uiso 1 1 calc R U . . .
C34 C 1.0255(11) 0.8433(12) 0.5205(10) 0.038(4) Uani 1 1 d . U . . .
H34A H 0.987979 0.799680 0.488630 0.046 Uiso 1 1 calc R U . . .
H34B H 1.006492 0.883535 0.524142 0.046 Uiso 1 1 calc R U . . .
C124 C 1.4180(11) 1.3169(10) 0.9428(9) 0.032(4) Uani 1 1 d . U . . .
H12G H 1.448851 1.352488 0.982742 0.039 Uiso 1 1 calc R U . . .
H12H H 1.363848 1.314972 0.941211 0.039 Uiso 1 1 calc R U . . .
C27I C 1.4653(11) 1.5398(11) 0.9001(10) 0.037(4) Uani 1 1 d . U . . .
H27I H 1.455188 1.579429 0.924581 0.044 Uiso 1 1 calc R U . . .
N13D N 0.1782(9) 0.5848(10) 0.7339(9) 0.049(4) Uani 1 1 d . U . . .
H13D H 0.131489 0.569927 0.711705 0.059 Uiso 1 1 calc R U . . .
N53I N 1.9000(10) 1.3205(10) 1.0618(8) 0.046(4) Uani 1 1 d . U . . .
H53I H 1.936857 1.306030 1.048461 0.056 Uiso 1 1 calc R U . . .
C154 C 1.6975(11) 1.2908(12) 1.0901(10) 0.038(4) Uani 1 1 d . U . . .
H15G H 1.670173 1.244281 1.057083 0.046 Uiso 1 1 calc R U . . .
H15H H 1.676415 1.326973 1.081634 0.046 Uiso 1 1 calc R U . . .
C72 C 0.7929(10) 0.8167(9) 0.4430(8) 0.021(3) Uani 1 1 d . U . . .
H72 H 0.843220 0.809498 0.440906 0.025 Uiso 1 1 calc R U . . .
C52I C 1.8220(12) 1.2752(12) 1.0554(11) 0.043(4) Uani 1 1 d . U . . .
H52I H 1.798935 1.224390 1.034380 0.051 Uiso 1 1 calc R U . . .
O55S O 0.5259(13) 0.9426(12) 0.8590(12) 0.121(10) Uani 1 1 d . . . . .
H55A H 0.512280 0.973150 0.843930 0.182 Uiso 1 1 d . U . . .
H55B H 0.488940 0.925200 0.880130 0.182 Uiso 1 1 d . U . . .
O59S O 0.6879(12) 1.1342(12) 0.9418(11) 0.100(7) Uiso 1 1 d . . . . .
C39D C 1.1702(12) 0.9321(11) 0.5341(11) 0.043(5) Uani 1 1 d . U . . .
C172 C 1.0393(9) 1.1403(9) 1.2894(9) 0.023(3) Uani 1 1 d . U . . .
H172 H 1.048134 1.137001 1.334045 0.028 Uiso 1 1 calc R U . . .
C114 C 1.6916(9) 1.4402(9) 1.2742(9) 0.027(3) Uani 1 1 d . U . . .
H11F H 1.684212 1.392477 1.283427 0.032 Uiso 1 1 calc R U . . .
H11G H 1.683382 1.432356 1.227532 0.032 Uiso 1 1 calc R U . . .
O46S O 0.5180(11) 1.1273(10) 0.5547(10) 0.083(6) Uiso 1 1 d . . . . .
C86D C 0.2213(13) 0.2063(11) 0.6315(9) 0.045(4) Uani 1 1 d . U . . .
H86D H 0.191267 0.155174 0.624689 0.054 Uiso 1 1 calc R U . . .
C21I C 1.4532(9) 1.3455(10) 0.8864(9) 0.029(3) Uani 1 1 d . U . . .
C34I C 0.9522(11) 0.6519(10) 1.0503(9) 0.033(4) Uani 1 1 d . U . . .
C81I C 1.2892(10) 0.8331(11) 1.3323(10) 0.032(4) Uani 1 1 d . U . . .
C142 C 1.2821(11) 1.1635(10) 1.4585(9) 0.033(2) Uani 1 1 d . U . . .
H142 H 1.319089 1.141012 1.469818 0.039 Uiso 1 1 calc R U . . .
C81 C 0.5228(10) 0.6018(9) 0.6434(8) 0.020(3) Uani 1 1 d . U . . .
C32 C 1.0312(10) 0.8249(10) 0.5849(9) 0.027(3) Uani 1 1 d . U . . .
H32 H 1.075525 0.867125 0.613953 0.033 Uiso 1 1 calc R U . . .
C21 C 0.7334(11) 0.5872(10) 0.7528(10) 0.027(4) Uani 1 1 d . U . . .
C14 C 0.3944(10) 0.6645(10) 0.7517(10) 0.033(5) Uani 1 1 d . . . . .
H14A H 0.398125 0.670773 0.708082 0.040 Uiso 1 1 calc R U . . .
H14B H 0.418206 0.629206 0.756907 0.040 Uiso 1 1 calc R U . . .
C51I C 1.7819(12) 1.3185(11) 1.0864(10) 0.035(4) Uani 1 1 d . U . . .
C15D C 0.1436(12) 0.5471(12) 0.8338(12) 0.051(5) Uani 1 1 d . U . . .
H15D H 0.088497 0.526913 0.821036 0.061 Uiso 1 1 calc R U . . .
C65D C 1.2667(12) 1.3621(11) 0.7947(10) 0.036(4) Uani 1 1 d . U . . .
H65D H 1.321277 1.391311 0.803523 0.043 Uiso 1 1 calc R U . . .
C52 C 0.7430(10) 0.7199(11) 0.9592(9) 0.029(4) Uani 1 1 d . U . . .
H52 H 0.737694 0.667825 0.944330 0.035 Uiso 1 1 calc R U . . .
C69D C 1.1579(10) 1.2430(10) 0.7741(8) 0.025(3) Uani 1 1 d . U . . .
C79D C 0.9159(11) 0.8981(9) 0.3496(8) 0.027(3) Uani 1 1 d . U . . .
C12I C 1.8264(10) 1.4769(11) 1.3328(10) 0.038(4) Uani 1 1 d . U . . .
H12I H 1.817161 1.430269 1.340871 0.045 Uiso 1 1 calc R U . . .
C21D C 0.7508(11) 0.4762(10) 0.8705(8) 0.027(3) Uani 1 1 d . U . . .
O2S O 0.9582(10) 0.4230(10) 0.2508(9) 0.072(5) Uiso 1 1 d . . . . .
N43D N 0.9063(11) 1.3348(10) 0.7892(9) 0.055(5) Uani 1 1 d . U . . .
H43D H 0.906043 1.371910 0.818625 0.067 Uiso 1 1 calc R U . . .
C32I C 1.0777(12) 0.7140(11) 1.0440(10) 0.039(4) Uani 1 1 d . U . . .
H32I H 1.127834 0.724410 1.030951 0.047 Uiso 1 1 calc R U . . .
C14I C 1.8881(11) 1.5960(11) 1.3334(10) 0.037(4) Uani 1 1 d . U . . .
C32D C 1.1307(12) 0.8344(11) 0.4485(10) 0.039(4) Uani 1 1 d . U . . .
H32D H 1.100164 0.788984 0.418999 0.047 Uiso 1 1 calc R U . . .
C71I C 0.8948(10) 1.0619(9) 1.2828(10) 0.029(3) Uani 1 1 d . U . . .
O42S O 0.6648(8) 0.9188(8) 0.5480(8) 0.054(4) Uani 1 1 d . . . . .
H42A H 0.614450 0.907210 0.540680 0.080 Uiso 1 1 d . U . . .
H42B H 0.684790 0.953290 0.528460 0.080 Uiso 1 1 d . U . . .
C164 C 1.3984(10) 1.5224(9) 1.1433(10) 0.033(4) Uani 1 1 d . U . . .
H16G H 1.385044 1.531755 1.186727 0.039 Uiso 1 1 calc R U . . .
H16H H 1.451241 1.521319 1.146669 0.039 Uiso 1 1 calc R U . . .
C144 C 1.2005(10) 1.1116(10) 1.4666(10) 0.034(3) Uani 1 1 d . U . . .
H14H H 1.184383 1.065958 1.432281 0.041 Uiso 1 1 calc R U . . .
H14I H 1.205665 1.098089 1.507162 0.041 Uiso 1 1 calc R U . . .
C134 C 1.1097(11) 0.8399(9) 1.1200(9) 0.031(3) Uani 1 1 d . U . . .
H13J H 1.164676 0.845903 1.117491 0.037 Uiso 1 1 calc R U . . .
H13K H 1.103287 0.849208 1.165363 0.037 Uiso 1 1 calc R U . . .
C22D C 0.6896(12) 0.4182(11) 0.8812(9) 0.036(4) Uani 1 1 d . U . . .
H22D H 0.636037 0.410603 0.872937 0.044 Uiso 1 1 calc R U . . .
C61I C 1.4003(10) 1.5857(10) 1.1146(10) 0.031(3) Uani 1 1 d . U . . .
C59I C 1.8420(11) 1.3941(11) 1.1106(10) 0.035(4) Uani 1 1 d . U . . .
C61D C 1.1522(10) 1.1692(10) 0.7655(9) 0.028(2) Uani 1 1 d . U . . .
C37I C 0.8476(11) 0.6882(11) 1.1229(10) 0.034(4) Uani 1 1 d . U . . .
H37I H 0.811672 0.699122 1.148424 0.040 Uiso 1 1 calc R U . . .
C54D C 0.6351(10) 0.6087(11) 1.1122(9) 0.030(3) Uani 1 1 d . U . . .
C89D C 0.3119(11) 0.3555(10) 0.6427(9) 0.032(3) Uani 1 1 d . U . . .
O54S O 0.5724(8) 1.0150(9) 0.6794(11) 0.084(7) Uani 1 1 d . . . . .
H54C H 0.552570 1.030210 0.711310 0.126 Uiso 1 1 d . U . . .
H54D H 0.538390 1.005670 0.648020 0.126 Uiso 1 1 d . U . . .
C64I C 1.3681(11) 1.6752(10) 1.0867(10) 0.034(4) Uani 1 1 d . U . . .
C184 C 1.3095(11) 0.9109(10) 1.3254(9) 0.030(3) Uani 1 1 d . U . . .
H18E H 1.264217 0.924795 1.331984 0.036 Uiso 1 1 calc R U . . .
H18F H 1.354214 0.945514 1.358118 0.036 Uiso 1 1 calc R U . . .
N13I N 1.8948(9) 1.5370(9) 1.3520(8) 0.041(4) Uani 1 1 d . U . . .
H13L H 1.937196 1.538247 1.373147 0.049 Uiso 1 1 calc R U . . .
C19D C 0.2754(10) 0.6066(10) 0.8118(10) 0.029(3) Uani 1 1 d . U . . .
C88I C 1.1495(10) 0.7633(11) 1.2695(9) 0.033(4) Uani 1 1 d . U . . .
H88I H 1.146202 0.802425 1.253387 0.039 Uiso 1 1 calc R U . . .
C11D C 0.3098(11) 0.6316(11) 0.7584(11) 0.038(4) Uani 1 1 d . U . . .
C68I C 1.2887(11) 1.6239(11) 1.1624(11) 0.043(4) Uani 1 1 d . U . . .
H68I H 1.274423 1.592258 1.190062 0.052 Uiso 1 1 calc R U . . .
C24D C 0.7955(11) 0.4009(10) 0.9123(8) 0.031(3) Uani 1 1 d . U . . .
O23S O 0.7385(11) 0.3452(11) 0.7290(10) 0.092(6) Uani 1 1 d . U . . .
H23E H 0.705130 0.307380 0.738940 0.138 Uiso 1 1 d . U . . .
H23F H 0.738020 0.328880 0.689480 0.138 Uiso 1 1 d . U . . .
C62D C 1.2252(10) 1.1700(10) 0.7750(8) 0.025(3) Uani 1 1 d . U . . .
H62D H 1.237133 1.127575 0.771232 0.030 Uiso 1 1 calc R U . . .
C41D C 0.8922(11) 1.2221(11) 0.7399(10) 0.036(4) Uani 1 1 d . U . . .
C11I C 1.7729(10) 1.4935(10) 1.3000(9) 0.031(4) Uani 1 1 d . U . . .
C78D C 0.9845(10) 0.9155(9) 0.3902(9) 0.030(3) Uani 1 1 d . U . . .
H78D H 0.983200 0.918610 0.434127 0.036 Uiso 1 1 calc R U . . .
C174 C 0.9697(10) 1.0695(10) 1.2521(11) 0.040(4) Uani 1 1 d . U . . .
H17E H 0.960416 1.071494 1.207541 0.048 Uiso 1 1 calc R U . . .
H17F H 0.982411 1.026070 1.252174 0.048 Uiso 1 1 calc R U . . .
C55I C 1.9792(13) 1.4579(14) 1.1061(11) 0.054(5) Uani 1 1 d . U . . .
H55I H 2.027454 1.457202 1.094489 0.065 Uiso 1 1 calc R U . . .
C49D C 0.9242(12) 1.2694(11) 0.7006(11) 0.044(5) Uani 1 1 d . U . . .
C34D C 1.2354(11) 0.9361(12) 0.4964(10) 0.042(5) Uani 1 1 d . U . . .
C12D C 0.2473(11) 0.6189(11) 0.7152(10) 0.040(4) Uani 1 1 d . U . . .
H12D H 0.251892 0.632601 0.676143 0.049 Uiso 1 1 calc R U . . .
C49I C 1.0661(12) 1.1082(12) 1.4944(11) 0.044(3) Uani 1 1 d . U . . .
C39I C 0.9756(10) 0.7237(9) 1.0918(8) 0.023(3) Uani 1 1 d . U . . .
C75D C 0.9941(11) 0.9091(9) 0.2619(10) 0.034(4) Uani 1 1 d . U . . .
H75D H 0.996647 0.906691 0.218217 0.040 Uiso 1 1 calc R U . . .
C74D C 0.9217(11) 0.8951(9) 0.2855(8) 0.026(3) Uani 1 1 d . U . . .
C66D C 1.2144(12) 1.3932(11) 0.7878(11) 0.044(5) Uani 1 1 d . U . . .
H66D H 1.231762 1.444891 0.793361 0.053 Uiso 1 1 calc R U . . .
C44D C 0.9325(13) 1.3399(11) 0.7306(12) 0.051(5) Uani 1 1 d . U . . .
C82D C 0.2748(10) 0.4459(10) 0.6317(10) 0.035(4) Uani 1 1 d . U . . .
H82D H 0.275947 0.492458 0.628820 0.043 Uiso 1 1 calc R U . . .
O52S O 0.7708(11) 1.2052(11) 0.4184(10) 0.090(6) Uiso 1 1 d . . . . .
C26I C 1.5003(10) 1.5479(12) 0.8478(10) 0.036(4) Uani 1 1 d . U . . .
H26I H 1.512747 1.593290 0.836504 0.044 Uiso 1 1 calc R U . . .
C121 C 1.3974(11) 1.2247(11) 1.0094(9) 0.030(3) Uani 1 1 d . U . . .
C68D C 1.1061(12) 1.2752(11) 0.7670(10) 0.036(4) Uani 1 1 d . U . . .
H68D H 1.051360 1.246430 0.758432 0.043 Uiso 1 1 calc R U . . .
C87D C 0.3016(12) 0.2346(10) 0.6497(9) 0.038(4) Uani 1 1 d . U . . .
H87D H 0.325352 0.203005 0.659372 0.046 Uiso 1 1 calc R U . . .
O18S O 0.4043(12) 0.7494(11) 0.4797(11) 0.097(7) Uiso 1 1 d . . . . .
C28I C 1.4441(12) 1.4738(10) 0.9184(10) 0.040(4) Uani 1 1 d . U . . .
H28I H 1.418905 1.467499 0.954617 0.048 Uiso 1 1 calc R U . . .
C84I C 1.2202(13) 0.7113(11) 1.3285(11) 0.044(5) Uani 1 1 d . U . . .
C31D C 1.1046(11) 0.8664(10) 0.5003(10) 0.032(4) Uani 1 1 d . U . . .
C74 C 0.8028(11) 0.8844(10) 0.4193(9) 0.032(3) Uani 1 1 d . U . . .
H74A H 0.751311 0.888205 0.414232 0.038 Uiso 1 1 calc R U . . .
H74B H 0.838433 0.928344 0.451963 0.038 Uiso 1 1 calc R U . . .
O49S O 0.6560(10) 1.2199(10) 0.7651(9) 0.073(5) Uiso 1 1 d . . . . .
C69I C 1.3493(10) 1.6240(10) 1.1242(10) 0.032(3) Uani 1 1 d . U . . .
C77D C 1.0565(12) 0.9285(12) 0.3658(11) 0.047(5) Uani 1 1 d . U . . .
H77D H 1.103329 0.939266 0.392888 0.056 Uiso 1 1 calc R U . . .
C35I C 0.8764(11) 0.5999(10) 1.0434(9) 0.035(4) Uani 1 1 d . U . . .
H35I H 0.860567 0.553179 1.014299 0.042 Uiso 1 1 calc R U . . .
C72I C 0.8878(11) 1.0588(10) 1.3448(10) 0.037(4) Uani 1 1 d . U . . .
H72I H 0.926789 1.059645 1.375456 0.044 Uiso 1 1 calc R U . . .
C56D C 0.6027(12) 0.4808(11) 1.0827(10) 0.044(5) Uani 1 1 d . U . . .
H56D H 0.589554 0.435166 1.093751 0.052 Uiso 1 1 calc R U . . .
C67I C 1.2514(14) 1.6716(12) 1.1576(13) 0.057(6) Uani 1 1 d . U . . .
H67I H 1.211632 1.672716 1.182763 0.069 Uiso 1 1 calc R U . . .
C19I C 1.8130(10) 1.5685(11) 1.3001(10) 0.036(4) Uani 1 1 d . U . . .
C38I C 0.9222(11) 0.7405(11) 1.1274(9) 0.035(4) Uani 1 1 d . U . . .
H38I H 0.937015 0.788056 1.154957 0.042 Uiso 1 1 calc R U . . .
C25D C 0.8514(13) 0.3760(12) 0.9372(10) 0.044(4) Uani 1 1 d . U . . .
H25D H 0.834826 0.333475 0.953272 0.052 Uiso 1 1 calc R U . . .
C65I C 1.3301(12) 1.7207(11) 1.0806(12) 0.047(5) Uani 1 1 d . U . . .
H65I H 1.344285 1.752294 1.052808 0.057 Uiso 1 1 calc R U . . .
O14S O 0.4589(11) 0.7068(11) 0.3425(10) 0.096(7) Uiso 1 1 d . . . . .
C66I C 1.2723(12) 1.7192(11) 1.1150(11) 0.044(4) Uani 1 1 d . U . . .
H66I H 1.244691 1.749840 1.111283 0.053 Uiso 1 1 calc R U . . .
C85D C 0.1867(13) 0.2511(11) 0.6236(9) 0.044(4) Uani 1 1 d . U . . .
H85D H 0.131278 0.232606 0.614158 0.053 Uiso 1 1 calc R U . . .
C18D C 0.3110(12) 0.6085(11) 0.8691(10) 0.041(5) Uani 1 1 d . U . . .
H18D H 0.366308 0.629540 0.880458 0.050 Uiso 1 1 calc R U . . .
C57D C 0.6085(12) 0.4820(11) 1.0194(10) 0.044(5) Uani 1 1 d . U . . .
H57D H 0.599228 0.437823 0.988351 0.053 Uiso 1 1 calc R U . . .
O44S O 0.3371(10) 0.8886(10) 0.6200(10) 0.082(6) Uiso 1 1 d . . . . .
C76D C 1.0572(13) 0.9252(10) 0.3014(11) 0.041(4) Uani 1 1 d . U . . .
H76D H 1.105709 0.935195 0.285588 0.049 Uiso 1 1 calc R U . . .
C64 C 1.0781(11) 1.0980(10) 0.7425(9) 0.034(4) Uani 1 1 d . U . . .
H64A H 1.046474 1.103208 0.707176 0.040 Uiso 1 1 calc R U . . .
H64B H 1.094262 1.057023 0.725495 0.040 Uiso 1 1 calc R U . . .
C44I C 1.0212(12) 1.1477(12) 1.4890(11) 0.044(4) Uani 1 1 d . U . . .
C15I C 1.9418(13) 1.6667(11) 1.3432(11) 0.050(5) Uani 1 1 d . U . . .
H15I H 1.993112 1.682303 1.365364 0.059 Uiso 1 1 calc R U . . .
C48D C 0.9558(14) 1.2604(13) 0.6444(10) 0.056(6) Uani 1 1 d . U . . .
H48D H 0.954829 1.213858 0.623334 0.067 Uiso 1 1 calc R U . . .
C57I C 1.9058(13) 1.5200(13) 1.1569(11) 0.050(5) Uani 1 1 d . U . . .
H57I H 1.905180 1.563604 1.183146 0.060 Uiso 1 1 calc R U . . .
C18I C 1.7886(12) 1.6180(11) 1.2745(10) 0.039(4) Uani 1 1 d . U . . .
H18I H 1.737955 1.602019 1.251020 0.047 Uiso 1 1 calc R U . . .
O45S O 0.4651(15) 0.9871(14) 0.5820(13) 0.132(9) Uiso 1 1 d . . . . .
C45D C 0.9675(15) 1.4005(13) 0.7078(12) 0.062(6) Uani 1 1 d . U . . .
H45D H 0.971596 1.447927 0.729713 0.074 Uiso 1 1 calc R U . . .
C25I C 1.5175(11) 1.4983(11) 0.8128(10) 0.040(2) Uani 1 1 d . U . . .
H25I H 1.542903 1.506965 0.777038 0.049 Uiso 1 1 calc R U . . .
C72D C 0.7975(12) 0.8727(11) 0.2997(9) 0.038(4) Uani 1 1 d . U . . .
H72D H 0.742917 0.860976 0.290603 0.046 Uiso 1 1 calc R U . . .
C14D C 0.1938(11) 0.5773(11) 0.7937(11) 0.037(4) Uani 1 1 d . U . . .
C85I C 1.1586(13) 0.6451(12) 1.3124(11) 0.050(5) Uani 1 1 d . U . . .
H85I H 1.161666 0.604953 1.326976 0.060 Uiso 1 1 calc R U . . .
N83I N 1.2938(11) 0.7364(11) 1.3621(11) 0.065(6) Uani 1 1 d . U . . .
H83I H 1.311898 0.708122 1.378058 0.078 Uiso 1 1 calc R U . . .
C17I C 1.8417(12) 1.6896(11) 1.2854(9) 0.043(4) Uani 1 1 d . U . . .
H17I H 1.825954 1.723209 1.269465 0.051 Uiso 1 1 calc R U . . .
O1S O 1.0030(13) 0.3168(12) 0.4496(12) 0.111(8) Uiso 1 1 d . . . . .
C17D C 0.2591(13) 0.5765(14) 0.9114(12) 0.060(6) Uani 1 1 d . U . . .
H17D H 0.280446 0.574877 0.951393 0.072 Uiso 1 1 calc R U . . .
C79I C 0.8276(11) 1.0624(10) 1.2539(10) 0.036(4) Uani 1 1 d . U . . .
C42I C 1.1307(12) 1.1946(12) 1.4449(9) 0.040(4) Uani 1 1 d . U . . .
H42I H 1.168617 1.225933 1.425182 0.048 Uiso 1 1 calc R U . . .
C22I C 1.4802(9) 1.3146(10) 0.8372(9) 0.030(3) Uani 1 1 d . U . . .
H22I H 1.481702 1.267097 0.828262 0.037 Uiso 1 1 calc R U . . .
O47S O 0.5203(12) 1.2003(11) 0.6813(11) 0.097(7) Uiso 1 1 d . . . . .
C86I C 1.0918(13) 0.6363(13) 1.2750(11) 0.050(5) Uani 1 1 d . U . . .
H86I H 1.049027 0.589871 1.263150 0.060 Uiso 1 1 calc R U . . .
O32S O 1.0795(14) 0.8047(13) 0.7925(13) 0.121(8) Uiso 1 1 d . . . . .
C82I C 1.3367(12) 0.8102(12) 1.3686(11) 0.044(5) Uani 1 1 d . U . . .
H82I H 1.387252 0.839372 1.392230 0.052 Uiso 1 1 calc R U . . .
C78I C 0.8001(13) 1.0660(10) 1.1936(11) 0.048(4) Uani 1 1 d . U . . .
H78I H 0.833977 1.069303 1.162372 0.057 Uiso 1 1 calc R U . . .
O43S O 0.5141(11) 1.0071(10) 0.3446(10) 0.083(6) Uiso 1 1 d . . . . .
O69S O 1.1677(13) 1.5014(12) 1.0385(12) 0.110(7) Uiso 1 1 d . . . . .
C75I C 0.6989(12) 1.0549(11) 1.2867(15) 0.057(5) Uani 1 1 d . U . . .
H75I H 0.664662 1.052525 1.317641 0.069 Uiso 1 1 calc R U . . .
C45I C 0.9495(13) 1.1304(14) 1.5091(11) 0.059(5) Uani 1 1 d . U . . .
H45I H 0.916777 1.155641 1.502241 0.071 Uiso 1 1 calc R U . . .
C27D C 0.9517(13) 0.4787(13) 0.9161(11) 0.047(5) Uani 1 1 d . U . . .
H27D H 1.006275 0.505578 0.918612 0.057 Uiso 1 1 calc R U . . .
O12S O 0.1310(17) 0.4299(17) 0.5144(16) 0.168(12) Uiso 1 1 d . . . . .
O11 O 0.5897(11) 0.9317(11) 0.3951(11) 0.098(7) Uiso 1 1 d . . . . .
C36I C 0.8245(12) 0.6174(11) 1.0796(9) 0.036(4) Uani 1 1 d . U . . .
H36I H 0.772680 0.581982 1.075733 0.044 Uiso 1 1 calc R U . . .
O33S O 1.2696(14) 0.9581(13) 0.7213(13) 0.125(9) Uiso 1 1 d . . . . .
C58I C 1.8383(13) 1.4585(11) 1.1414(10) 0.041(4) Uani 1 1 d . U . . .
H58I H 1.790080 1.460590 1.151749 0.049 Uiso 1 1 calc R U . . .
C38D C 1.1868(12) 0.9876(11) 0.5895(10) 0.040(3) Uani 1 1 d . U . . .
H38D H 1.146149 0.987040 0.614138 0.048 Uiso 1 1 calc R U . . .
O71S O 1.0710(13) 1.3849(12) 1.1880(12) 0.112(8) Uiso 1 1 d . . . . .
C76I C 0.6783(14) 1.0586(12) 1.2281(15) 0.069(5) Uani 1 1 d . U . . .
H76I H 0.627144 1.056864 1.217824 0.083 Uiso 1 1 calc R U . . .
C37D C 1.2586(14) 1.0425(13) 0.6097(12) 0.059(6) Uani 1 1 d . U . . .
H37D H 1.267808 1.077175 0.649208 0.071 Uiso 1 1 calc R U . . .
C42D C 0.8820(15) 1.2652(12) 0.7938(11) 0.056(6) Uani 1 1 d . U . . .
H42D H 0.860948 1.248201 0.828830 0.068 Uiso 1 1 calc R U . . .
C87I C 1.0871(13) 0.6968(12) 1.2543(10) 0.045(5) Uani 1 1 d . U . . .
H87I H 1.040308 0.691030 1.229648 0.054 Uiso 1 1 calc R U . . .
C16D C 0.1749(13) 0.5468(13) 0.8933(12) 0.056(6) Uani 1 1 d . U . . .
H16D H 0.141134 0.527220 0.921803 0.068 Uiso 1 1 calc R U . . .
C36D C 1.3196(14) 1.0489(13) 0.5733(13) 0.064(7) Uani 1 1 d . U . . .
H36D H 1.368544 1.089443 0.586911 0.077 Uiso 1 1 calc R U . . .
C46I C 0.9260(14) 1.0722(15) 1.5413(11) 0.067(6) Uani 1 1 d . U . . .
H46I H 0.876451 1.057625 1.555488 0.081 Uiso 1 1 calc R U . . .
C88D C 0.3502(13) 0.3105(10) 0.6545(9) 0.036(4) Uani 1 1 d . U . . .
H88D H 0.405534 0.329093 0.665164 0.044 Uiso 1 1 calc R U . . .
O9S O 0.2213(9) 0.4627(9) 0.2254(8) 0.065(5) Uiso 1 1 d . . . . .
O35 O 1.1659(12) 0.8880(12) 0.9118(11) 0.105(7) Uiso 1 1 d . . . . .
O53S O 0.6764(17) 1.1393(17) 0.5857(16) 0.169(12) Uiso 1 1 d . . . . .
C67D C 1.1330(13) 1.3475(12) 0.7721(12) 0.055(6) Uani 1 1 d . U . . .
H67D H 1.096716 1.369139 0.765090 0.066 Uiso 1 1 calc R U . . .
C48I C 1.0431(14) 1.0549(11) 1.5297(10) 0.050(4) Uani 1 1 d . U . . .
H48I H 1.076656 1.030958 1.537950 0.059 Uiso 1 1 calc R U . . .
C16I C 1.9165(13) 1.7153(12) 1.3182(12) 0.057(6) Uani 1 1 d . U . . .
H16I H 1.950852 1.765180 1.324062 0.068 Uiso 1 1 calc R U . . .
C74I C 0.7743(11) 1.0546(10) 1.3002(11) 0.037(4) Uani 1 1 d . U . . .
C35D C 1.3084(13) 0.9949(13) 0.5162(12) 0.059(6) Uani 1 1 d . U . . .
H35D H 1.349739 0.998587 0.491799 0.070 Uiso 1 1 calc R U . . .
C26D C 0.9267(13) 0.4142(13) 0.9370(11) 0.050(5) Uani 1 1 d . U . . .
H26D H 0.964441 0.397409 0.951414 0.059 Uiso 1 1 calc R U . . .
O4S O 0.7600(14) 0.2854(14) 0.5963(13) 0.127(9) Uiso 1 1 d . . . . .
C47I C 0.9755(16) 1.0379(15) 1.5513(12) 0.069(6) Uani 1 1 d . U . . .
H47I H 0.960647 1.001160 1.574281 0.083 Uiso 1 1 calc R U . . .
O25S O 1.0310(15) 0.5479(14) 0.4657(14) 0.033(7) Uiso 0.5 1 d . . P . .
O3S O 0.8697(14) 0.3173(14) 0.5143(13) 0.136(9) Uiso 1 1 d . . . . .
C56I C 1.9767(14) 1.5218(14) 1.1357(13) 0.065(7) Uani 1 1 d . U . . .
H56I H 2.020988 1.566812 1.142240 0.078 Uiso 1 1 calc R U . . .
C47D C 0.9881(15) 1.3206(14) 0.6203(12) 0.072(7) Uani 1 1 d . U . . .
H47D H 1.005309 1.313719 0.580157 0.087 Uiso 1 1 calc R U . . .
O27S O 1.208(2) 0.748(2) 0.5468(19) 0.215(15) Uiso 1 1 d . . . . .
O9 O 0.5094(12) 1.0567(12) 0.7998(11) 0.099(7) Uiso 1 1 d . . . . .
C77I C 0.7295(15) 1.0651(12) 1.1782(14) 0.066(5) Uani 1 1 d . U . . .
H77I H 0.712802 1.068457 1.137496 0.079 Uiso 1 1 calc R U . . .
O56S O 0.4142(15) 0.8676(15) 0.9348(14) 0.148(10) Uiso 1 1 d . . . . .
O37S O 1.1952(12) 1.0274(10) 0.8609(10) 0.092(6) Uani 1 1 d . . . . .
H37A H 1.165090 1.003950 0.824260 0.138 Uiso 1 1 d . U . . .
H37B H 1.191200 0.991690 0.877730 0.138 Uiso 1 1 d . U . . .
C46D C 0.997(2) 1.3893(16) 0.6511(13) 0.104(12) Uani 1 1 d . U . . .
H46D H 1.022687 1.429776 0.633946 0.125 Uiso 1 1 calc R U . . .
O34S O 1.3278(17) 0.9287(17) 0.8266(16) 0.173(12) Uiso 1 1 d . . . . .
O11S O 0.145(3) 0.479(3) 0.390(3) 0.124(17) Uiso 0.5 1 d . . P . .
O16 O 1.044(3) 0.544(3) 0.430(3) 0.13(2) Uiso 0.5 1 d . . P . .
O10 O 1.5126(8) 1.1434(8) 1.0208(8) 0.053(4) Uiso 1 1 d . . . . .
H10C H 1.540580 1.120300 1.030730 0.080 Uiso 1 1 d . U . . .
H10D H 1.531270 1.159900 0.989040 0.080 Uiso 1 1 d . U . . .


_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
Zr5 O4 2.074(11) . ?
Zr5 O2 2.097(11) . ?
Zr5 O3W 2.181(12) . ?
Zr5 O4H 2.215(11) . ?
Zr5 O2W 2.217(12) . ?
Zr5 O1H 2.218(11) . ?
Zr5 O79 2.248(11) . ?
Zr5 O88 2.257(12) . ?
Zr5 Zr6 3.475(2) . ?
Zr5 Zr4 3.511(2) . ?
Zr5 Zr1 3.534(2) . ?
Zr5 Zr2 3.536(2) . ?
Zr1 O2 2.061(11) . ?
Zr1 O1 2.069(10) . ?
Zr1 O8W 2.167(13) . ?
Zr1 O1W 2.197(13) . ?
Zr1 O2H 2.229(12) . ?
Zr1 O18 2.247(11) . ?
Zr1 O49 2.248(12) . ?
Zr1 O1H 2.258(11) . ?
Zr1 Zr4 3.488(2) . ?
Zr1 Zr6 3.501(2) . ?
Zr1 Zr3 3.532(2) . ?
Zr3 O3 2.073(11) . ?
Zr3 O1 2.084(11) . ?
Zr3 O7W 2.168(11) . ?
Zr3 O6W 2.200(12) . ?
Zr3 O2H 2.217(11) . ?
Zr3 O3H 2.239(11) . ?
Zr3 O68 2.272(12) . ?
Zr3 O59 2.348(11) . ?
Zr3 Zr4 3.492(2) . ?
Zr3 Zr2 3.523(2) . ?
Zr3 Zr6 3.528(2) . ?
Zr2 O4 2.068(12) . ?
Zr2 O3 2.071(11) . ?
Zr2 O5W 2.187(12) . ?
Zr2 O4W 2.194(12) . ?
Zr2 O3H 2.222(11) . ?
Zr2 O38 2.251(11) . ?
Zr2 O4H 2.258(11) . ?
Zr2 O29 2.261(12) . ?
Zr2 Zr4 3.487(2) . ?
Zr2 Zr6 3.522(2) . ?
Zr4 O3 2.060(10) . ?
Zr4 O2 2.065(12) . ?
Zr4 O19 2.182(11) . ?
Zr4 O58 2.183(11) . ?
Zr4 O28 2.211(12) . ?
Zr4 O89 2.222(12) . ?
Zr4 O4H 2.310(11) . ?
Zr4 O2H 2.321(11) . ?
Zr6 O4 2.057(11) . ?
Zr6 O1 2.066(11) . ?
Zr6 O69 2.181(11) . ?
Zr6 O39 2.202(12) . ?
Zr6 O78 2.226(13) . ?
Zr6 O48 2.235(12) . ?
Zr6 O1H 2.309(11) . ?
Zr6 O3H 2.352(12) . ?
Zr12 O5 2.073(12) . ?
Zr12 O6 2.074(11) . ?
Zr12 O119 2.189(12) . ?
Zr12 O128 2.194(12) . ?
Zr12 O168 2.211(13) . ?
Zr12 O159 2.216(12) . ?
Zr12 O5H 2.307(11) . ?
Zr12 O6H 2.328(12) . ?
Zr12 Zr9 3.499(2) . ?
Zr12 Zr8 3.501(2) . ?
Zr12 Zr11 3.509(2) . ?
Zr12 Zr7 3.511(2) . ?
Zr7 O7 2.048(12) . ?
Zr7 O6 2.073(11) . ?
Zr7 O10W 2.183(13) . ?
Zr7 O11W 2.186(13) . ?
Zr7 O7H 2.233(11) . ?
Zr7 O5H 2.240(11) . ?
Zr7 O178 2.252(11) . ?
Zr7 O169 2.267(12) . ?
Zr7 Zr10 3.487(2) . ?
Zr7 Zr11 3.522(2) . ?
Zr7 Zr9 3.528(2) . ?
Zr8 O5 2.072(11) . ?
Zr8 O8 2.083(11) . ?
Zr8 O14W 2.189(12) . ?
Zr8 O6H 2.207(11) . ?
Zr8 O15W 2.216(13) . ?
Zr8 O8H 2.236(11) . ?
Zr8 O158 2.256(12) . ?
Zr8 O189 2.261(11) . ?
Zr8 Zr10 3.519(2) . ?
Zr8 Zr11 3.521(2) . ?
Zr8 Zr9 3.530(2) . ?
Zr11 O8 2.045(12) . ?
Zr11 O6 2.074(11) . ?
Zr11 O13W 2.168(12) . ?
Zr11 O12W 2.184(13) . ?
Zr11 O6H 2.223(12) . ?
Zr11 O7H 2.230(12) . ?
Zr11 O138 2.251(11) . ?
Zr11 O129 2.279(11) . ?
Zr11 Zr10 3.496(2) . ?
Zr10 O7 2.055(12) . ?
Zr10 O8 2.079(11) . ?
Zr10 O188 2.182(13) . ?
Zr10 O179 2.201(12) . ?
Zr10 O148 2.209(12) . ?
Zr10 O139 2.218(12) . ?
Zr10 O7H 2.319(12) . ?
Zr10 O8H 2.346(11) . ?
Zr10 Zr9 3.527(2) . ?
Zr9 O5 2.071(11) . ?
Zr9 O7 2.099(12) . ?
Zr9 O16W 2.171(13) . ?
Zr9 O9W 2.194(12) . ?
Zr9 O8H 2.232(11) . ?
Zr9 O5H 2.238(11) . ?
Zr9 O149 2.251(12) . ?
Zr9 O118 2.263(11) . ?
O178 C171 1.266(19) . ?
O1H H1H 1.0000 . ?
O59 C51 1.243(19) . ?
O89 C81 1.27(2) . ?
O188 C181 1.19(2) . ?
O119 C111 1.26(2) . ?
O138 C131 1.24(2) . ?
O29 C21 1.29(2) . ?
O48 C41 1.26(2) . ?
O69 C61 1.23(2) . ?
O3H H3H 1.0000 . ?
O6W H6WA 0.8717 . ?
O6W H6WB 0.8549 . ?
O128 C121 1.30(2) . ?
O4H H4H 1.0000 . ?
O15W H15A 0.8600 . ?
O15W H15B 0.8644 . ?
O8H H8H 1.0000 . ?
O28 C21 1.21(2) . ?
O38 C31 1.26(2) . ?
O139 C131 1.24(2) . ?
O7W H7WA 0.8575 . ?
O7W H7WB 0.8736 . ?
O79 C71 1.294(19) . ?
O2H H2H 1.0000 . ?
O19 C11 1.21(2) . ?
O149 C141 1.29(2) . ?
O148 C141 1.23(2) . ?
O18 C11 1.27(2) . ?
O169 C161 1.23(2) . ?
O179 C171 1.24(2) . ?
O6H H6H 1.0000 . ?
O11W H11A 0.8418 . ?
O11W H11B 0.8402 . ?
O13W H13E 0.8716 . ?
O13W H13F 0.8845 . ?
O68 C61 1.26(2) . ?
O158 C151 1.26(2) . ?
O159 C151 1.28(2) . ?
O7H H7H 1.0000 . ?
O12W H12A 0.8622 . ?
O12W H12B 0.8537 . ?
O189 C181 1.31(2) . ?
O14W H14C 0.8629 . ?
O14W H14D 0.8707 . ?
O118 C111 1.27(2) . ?
O1W H1WA 0.8469 . ?
O1W H1WB 0.8458 . ?
O168 C161 1.27(2) . ?
O3W H3WA 0.8591 . ?
O3W H3WB 0.8483 . ?
O9W H9WA 0.8458 . ?
O9W H9WB 0.8430 . ?
O58 C51 1.26(2) . ?
O5W H5WA 0.8665 . ?
O5W H5WB 0.8672 . ?
O39 C31 1.23(2) . ?
O5H H5H 1.0000 . ?
O16W H16A 0.8592 . ?
O16W H16B 0.8747 . ?
O49 C41 1.25(2) . ?
O67S H67A 0.8738 . ?
O67S H67B 0.8771 . ?
O28S H28A 0.8667 . ?
O28S H28B 0.8716 . ?
O78 C71 1.28(2) . ?
O2W H2WA 0.8558 . ?
O2W H2WB 0.8515 . ?
O88 C81 1.25(2) . ?
O20S H20A 0.8563 . ?
O20S H20B 0.8662 . ?
O8W H8WA 0.8699 . ?
O8W H8WB 0.8384 . ?
O10W H10A 0.8458 . ?
O10W H10B 0.8542 . ?
O4W H4WA 0.8813 . ?
O4W H4WB 0.8592 . ?
N113 C112 1.51(2) . ?
N113 H11C 0.9100 . ?
N113 H11D 0.9100 . ?
N113 H11E 0.9100 . ?
O129 C121 1.23(2) . ?
O38S H38A 0.8728 . ?
O38S H38B 0.8646 . ?
O21S H21A 0.8879 . ?
O21S H21B 0.8626 . ?
C22 N23 1.48(2) . ?
C22 C21 1.52(2) . ?
C22 C24 1.54(2) . ?
C22 H22 1.0000 . ?
C51 C52 1.57(2) . ?
N183 C182 1.50(2) . ?
N183 H18A 0.9100 . ?
N183 H18B 0.9100 . ?
N183 H18C 0.9100 . ?
O57S H57A 0.8554 . ?
O57S H57B 0.8499 . ?
N73D C72D 1.38(2) . ?
N73D C74D 1.39(2) . ?
N73D H73D 0.8800 . ?
C181 C182 1.56(2) . ?
O41S H41A 0.8735 . ?
O41S H41B 0.8695 . ?
N63 C62 1.49(2) . ?
N63 H63A 0.9100 . ?
N63 H63B 0.9100 . ?
N63 H63C 0.9100 . ?
C41 C42 1.51(2) . ?
C161 C162 1.52(2) . ?
O62S H62A 0.8571 . ?
O62S H62B 0.8495 . ?
N63I C62I 1.32(2) . ?
N63I C64I 1.45(2) . ?
N63I H63I 0.8800 . ?
O17S H17G 0.8697 . ?
O17S H17H 0.8623 . ?
C81D C82D 1.38(3) . ?
C81D C89D 1.41(2) . ?
C81D C84 1.48(2) . ?
O36S H36A 0.8470 . ?
O36S H36B 0.8585 . ?
O15S H15J 0.8718 . ?
O15S H15K 0.8531 . ?
N23 H23A 0.9100 . ?
N23 H23B 0.9100 . ?
N23 H23C 0.9100 . ?
C44 C41D 1.50(3) . ?
C44 C42 1.56(2) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
N133 C132 1.51(2) . ?
N133 H13G 0.9100 . ?
N133 H13H 0.9100 . ?
N133 H13I 0.9100 . ?
C171 C172 1.49(2) . ?
N83 C82 1.51(2) . ?
N83 H83A 0.9100 . ?
N83 H83B 0.9100 . ?
N83 H83C 0.9100 . ?
C151 C152 1.52(2) . ?
C82 C84 1.49(2) . ?
C82 C81 1.52(2) . ?
C82 H82 1.0000 . ?
N163 C162 1.46(2) . ?
N163 H16C 0.9100 . ?
N163 H16E 0.9100 . ?
N163 H16F 0.9100 . ?
C61 C62 1.53(2) . ?
C71 C72 1.47(2) . ?
N13 C12 1.49(2) . ?
N13 H13A 0.9100 . ?
N13 H13B 0.9100 . ?
N13 H13C 0.9100 . ?
N153 C152 1.48(2) . ?
N153 H15C 0.9100 . ?
N153 H15E 0.9100 . ?
N153 H15F 0.9100 . ?
C31 C32 1.52(2) . ?
C29D C28D 1.39(2) . ?
C29D C24D 1.41(2) . ?
C29D C21D 1.46(3) . ?
C152 C154 1.55(2) . ?
C152 H152 1.0000 . ?
N33I C34I 1.35(2) . ?
N33I C32I 1.37(2) . ?
N33I H33I 0.8800 . ?
N73 C72 1.49(2) . ?
N73 H73A 0.9100 . ?
N73 H73B 0.9100 . ?
N73 H73C 0.9100 . ?
C71D C72D 1.33(3) . ?
C71D C79D 1.46(3) . ?
C71D C74 1.51(3) . ?
C54I N53I 1.36(3) . ?
C54I C59I 1.41(3) . ?
C54I C55I 1.42(3) . ?
C11 C12 1.55(2) . ?
C122 N123 1.51(2) . ?
C122 C124 1.53(3) . ?
C122 C121 1.56(3) . ?
C122 H122 1.0000 . ?
N43I C42I 1.40(2) . ?
N43I C44I 1.41(3) . ?
N43I H43I 0.8800 . ?
C141 C142 1.51(3) . ?
N53 C52 1.45(2) . ?
N53 H53A 0.9100 . ?
N53 H53B 0.9100 . ?
N53 H53C 0.9100 . ?
N173 C172 1.49(2) . ?
N173 H17A 0.9100 . ?
N173 H17B 0.9100 . ?
N173 H17C 0.9100 . ?
C42 N43 1.48(2) . ?
C42 H42 1.0000 . ?
N43 H43A 0.9100 . ?
N43 H43B 0.9100 . ?
N43 H43C 0.9100 . ?
C12 C14 1.51(2) . ?
C12 H12 1.0000 . ?
N63D C62D 1.37(2) . ?
N63D C64D 1.38(2) . ?
N63D H63D 0.8800 . ?
N23D C24D 1.36(2) . ?
N23D C22D 1.36(2) . ?
N23D H23D 0.8800 . ?
N33 C32 1.49(2) . ?
N33 H33A 0.9100 . ?
N33 H33B 0.9100 . ?
N33 H33C 0.9100 . ?
C29I C24I 1.37(3) . ?
C29I C21I 1.42(3) . ?
C29I C28I 1.42(3) . ?
C162 C164 1.53(2) . ?
C162 H162 1.0000 . ?
O10S O11S 1.48(6) . ?
N23I C24I 1.33(2) . ?
N23I C22I 1.40(2) . ?
N23I H23I 0.8800 . ?
N53D C54D 1.34(2) . ?
N53D C52D 1.42(2) . ?
N53D H53D 0.8800 . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C41I C42I 1.40(3) . ?
C41I C144 1.41(3) . ?
C41I C49I 1.49(3) . ?
C111 C112 1.52(2) . ?
C51D C52D 1.33(3) . ?
C51D C59D 1.46(3) . ?
C51D C54 1.47(2) . ?
C62 C64 1.50(2) . ?
C62 H62 1.0000 . ?
C31I C32I 1.40(3) . ?
C31I C39I 1.45(2) . ?
C31I C134 1.49(2) . ?
C112 C114 1.56(2) . ?
C112 H112 1.0000 . ?
O22S H22A 0.8758 . ?
O22S H22B 0.8579 . ?
N123 H12C 0.9100 . ?
N123 H12E 0.9100 . ?
N123 H12F 0.9100 . ?
C52D H52D 0.9500 . ?
C59D C58D 1.38(3) . ?
C59D C54D 1.45(3) . ?
N33D C32D 1.35(2) . ?
N33D C34D 1.36(3) . ?
N33D H33D 0.8800 . ?
O40S H40A 0.8556 . ?
O40S H40B 0.8736 . ?
C131 C132 1.55(2) . ?
C89I C88I 1.38(3) . ?
C89I C81I 1.40(3) . ?
C89I C84I 1.47(3) . ?
C132 C134 1.54(2) . ?
C132 H132 1.0000 . ?
C64D C69D 1.40(2) . ?
C64D C65D 1.42(3) . ?
N83D C82D 1.37(2) . ?
N83D C84D 1.40(3) . ?
N83D H83D 0.8800 . ?
C62I C61I 1.33(3) . ?
C62I H62I 0.9500 . ?
N143 C142 1.47(2) . ?
N143 H14E 0.9100 . ?
N143 H14F 0.9100 . ?
N143 H14G 0.9100 . ?
C182 C184 1.51(2) . ?
C182 H182 1.0000 . ?
C28D C27D 1.36(3) . ?
C28D H28D 0.9500 . ?
C54 C52 1.54(2) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C84D C89D 1.38(3) . ?
C84D C85D 1.41(3) . ?
C55D C56D 1.36(3) . ?
C55D C54D 1.39(3) . ?
C55D H55D 0.9500 . ?
C24 C21D 1.49(2) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
N73I C74I 1.35(3) . ?
N73I C72I 1.37(2) . ?
N73I H73I 0.8800 . ?
C24I C25I 1.44(3) . ?
C58D C57D 1.36(3) . ?
C58D H58D 0.9500 . ?
C34 C31D 1.49(2) . ?
C34 C32 1.54(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C124 C21I 1.55(3) . ?
C124 H12G 0.9900 . ?
C124 H12H 0.9900 . ?
C27I C26I 1.36(3) . ?
C27I C28I 1.40(3) . ?
C27I H27I 0.9500 . ?
N13D C12D 1.35(2) . ?
N13D C14D 1.37(3) . ?
N13D H13D 0.8800 . ?
N53I C52I 1.38(3) . ?
N53I H53I 0.8800 . ?
C154 C51I 1.47(3) . ?
C154 H15G 0.9900 . ?
C154 H15H 0.9900 . ?
C72 C74 1.52(2) . ?
C72 H72 1.0000 . ?
C52I C51I 1.44(3) . ?
C52I H52I 0.9500 . ?
O55S H55A 0.8632 . ?
O55S H55B 0.8571 . ?
C39D C38D 1.39(3) . ?
C39D C31D 1.44(3) . ?
C39D C34D 1.49(3) . ?
C172 C174 1.55(2) . ?
C172 H172 1.0000 . ?
C114 C11I 1.48(2) . ?
C114 H11F 0.9900 . ?
C114 H11G 0.9900 . ?
C86D C85D 1.32(3) . ?
C86D C87D 1.38(3) . ?
C86D H86D 0.9500 . ?
C21I C22I 1.34(2) . ?
C34I C35I 1.39(2) . ?
C34I C39I 1.43(2) . ?
C81I C82I 1.41(3) . ?
C81I C184 1.52(2) . ?
C142 C144 1.54(2) . ?
C142 H142 1.0000 . ?
C32 H32 1.0000 . ?
C14 C11D 1.49(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C51I C59I 1.48(3) . ?
C15D C14D 1.38(3) . ?
C15D C16D 1.39(3) . ?
C15D H15D 0.9500 . ?
C65D C66D 1.36(3) . ?
C65D H65D 0.9500 . ?
C52 H52 1.0000 . ?
C69D C68D 1.37(3) . ?
C69D C61D 1.43(2) . ?
C79D C78D 1.39(2) . ?
C79D C74D 1.40(2) . ?
C12I N13I 1.36(2) . ?
C12I C11I 1.37(3) . ?
C12I H12I 0.9500 . ?
C21D C22D 1.37(2) . ?
N43D C42D 1.34(3) . ?
N43D C44D 1.40(3) . ?
N43D H43D 0.8800 . ?
C32I H32I 0.9500 . ?
C14I C15I 1.37(3) . ?
C14I N13I 1.38(3) . ?
C14I C19I 1.39(3) . ?
C32D C31D 1.38(3) . ?
C32D H32D 0.9500 . ?
C71I C79I 1.37(3) . ?
C71I C72I 1.38(3) . ?
C71I C174 1.55(2) . ?
O42S H42A 0.8720 . ?
O42S H42B 0.8719 . ?
C164 C61I 1.53(2) . ?
C164 H16G 0.9900 . ?
C164 H16H 0.9900 . ?
C144 H14H 0.9900 . ?
C144 H14I 0.9900 . ?
C134 H13J 0.9900 . ?
C134 H13K 0.9900 . ?
C22D H22D 0.9500 . ?
C61I C69I 1.43(3) . ?
C59I C58I 1.36(3) . ?
C61D C62D 1.35(2) . ?
C61D C64 1.54(2) . ?
C37I C38I 1.38(3) . ?
C37I C36I 1.43(3) . ?
C37I H37I 0.9500 . ?
C89D C88D 1.40(3) . ?
O54S H54C 0.8583 . ?
O54S H54D 0.8443 . ?
C64I C65I 1.37(3) . ?
C64I C69I 1.41(3) . ?
C184 H18E 0.9900 . ?
C184 H18F 0.9900 . ?
N13I H13L 0.8800 . ?
C19D C18D 1.37(3) . ?
C19D C14D 1.41(2) . ?
C19D C11D 1.46(3) . ?
C88I C87I 1.37(3) . ?
C88I H88I 0.9500 . ?
C11D C12D 1.36(3) . ?
C68I C67I 1.39(3) . ?
C68I C69I 1.44(3) . ?
C68I H68I 0.9500 . ?
C24D C25D 1.44(3) . ?
O23S H23E 0.8666 . ?
O23S H23F 0.8548 . ?
C62D H62D 0.9500 . ?
C41D C42D 1.38(3) . ?
C41D C49D 1.41(3) . ?
C11I C19I 1.42(3) . ?
C78D C77D 1.42(3) . ?
C78D H78D 0.9500 . ?
C174 H17E 0.9900 . ?
C174 H17F 0.9900 . ?
C55I C56I 1.34(3) . ?
C55I H55I 0.9500 . ?
C49D C44D 1.38(3) . ?
C49D C48D 1.40(3) . ?
C34D C35D 1.40(3) . ?
C12D H12D 0.9500 . ?
C49I C44I 1.37(3) . ?
C49I C48I 1.41(3) . ?
C39I C38I 1.39(2) . ?
C75D C76D 1.31(3) . ?
C75D C74D 1.42(2) . ?
C75D H75D 0.9500 . ?
C66D C67D 1.43(3) . ?
C66D H66D 0.9500 . ?
C44D C45D 1.37(3) . ?
C82D H82D 0.9500 . ?
C26I C25I 1.28(3) . ?
C26I H26I 0.9500 . ?
C68D C67D 1.34(3) . ?
C68D H68D 0.9500 . ?
C87D C88D 1.44(2) . ?
C87D H87D 0.9500 . ?
C28I H28I 0.9500 . ?
C84I C85I 1.36(3) . ?
C84I N83I 1.37(3) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C77D C76D 1.39(3) . ?
C77D H77D 0.9500 . ?
C35I C36I 1.38(3) . ?
C35I H35I 0.9500 . ?
C72I H72I 0.9500 . ?
C56D C57D 1.40(3) . ?
C56D H56D 0.9500 . ?
C67I C66I 1.45(3) . ?
C67I H67I 0.9500 . ?
C19I C18I 1.44(3) . ?
C38I H38I 0.9500 . ?
C25D C26D 1.33(3) . ?
C25D H25D 0.9500 . ?
C65I C66I 1.34(3) . ?
C65I H65I 0.9500 . ?
C66I H66I 0.9500 . ?
C85D H85D 0.9500 . ?
C18D C17D 1.45(3) . ?
C18D H18D 0.9500 . ?
C57D H57D 0.9500 . ?
C76D H76D 0.9500 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C44I C45I 1.37(3) . ?
C15I C16I 1.42(3) . ?
C15I H15I 0.9500 . ?
C48D C47D 1.37(3) . ?
C48D H48D 0.9500 . ?
C57I C58I 1.36(3) . ?
C57I C56I 1.41(3) . ?
C57I H57I 0.9500 . ?
C18I C17I 1.38(3) . ?
C18I H18I 0.9500 . ?
C45D C46D 1.39(4) . ?
C45D H45D 0.9500 . ?
C25I H25I 0.9500 . ?
C72D H72D 0.9500 . ?
C85I C86I 1.38(3) . ?
C85I H85I 0.9500 . ?
N83I C82I 1.38(3) . ?
N83I H83I 0.8800 . ?
C17I C16I 1.38(3) . ?
C17I H17I 0.9500 . ?
C17D C16D 1.45(3) . ?
C17D H17D 0.9500 . ?
C79I C78I 1.41(3) . ?
C79I C74I 1.45(3) . ?
C42I H42I 0.9500 . ?
C22I H22I 0.9500 . ?
C86I C87I 1.42(3) . ?
C86I H86I 0.9500 . ?
C82I H82I 0.9500 . ?
C78I C77I 1.33(3) . ?
C78I H78I 0.9500 . ?
C75I C76I 1.34(4) . ?
C75I C74I 1.42(3) . ?
C75I H75I 0.9500 . ?
C45I C46I 1.44(4) . ?
C45I H45I 0.9500 . ?
C27D C26D 1.40(3) . ?
C27D H27D 0.9500 . ?
C36I H36I 0.9500 . ?
C58I H58I 0.9500 . ?
C38D C37D 1.35(3) . ?
C38D H38D 0.9500 . ?
C76I C77I 1.48(4) . ?
C76I H76I 0.9500 . ?
C37D C36D 1.40(3) . ?
C37D H37D 0.9500 . ?
C42D H42D 0.9500 . ?
C87I H87I 0.9500 . ?
C16D H16D 0.9500 . ?
C36D C35D 1.42(3) . ?
C36D H36D 0.9500 . ?
C46I C47I 1.37(4) . ?
C46I H46I 0.9500 . ?
C88D H88D 0.9500 . ?
C67D H67D 0.9500 . ?
C48I C47I 1.32(3) . ?
C48I H48I 0.9500 . ?
C16I H16I 0.9500 . ?
C35D H35D 0.9500 . ?
C26D H26D 0.9500 . ?
C47I H47I 0.9500 . ?
O25S O16 0.83(6) . ?
C56I H56I 0.9500 . ?
C47D C46D 1.36(4) . ?
C47D H47D 0.9500 . ?
C77I H77I 0.9500 . ?
O37S H37A 0.8774 . ?
O37S H37B 0.8582 . ?
C46D H46D 0.9500 . ?
O10 H10C 0.8626 . ?
O10 H10D 0.8683 . ?

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
O4 Zr5 O2 93.3(5) . . ?
O4 Zr5 O3W 98.6(5) . . ?
O2 Zr5 O3W 143.2(4) . . ?
O4 Zr5 O4H 69.5(4) . . ?
O2 Zr5 O4H 72.3(4) . . ?
O3W Zr5 O4H 79.5(4) . . ?
O4 Zr5 O2W 145.2(4) . . ?
O2 Zr5 O2W 100.0(5) . . ?
O3W Zr5 O2W 89.8(5) . . ?
O4H Zr5 O2W 145.3(4) . . ?
O4 Zr5 O1H 73.3(4) . . ?
O2 Zr5 O1H 69.7(4) . . ?
O3W Zr5 O1H 147.1(4) . . ?
O4H Zr5 O1H 124.1(4) . . ?
O2W Zr5 O1H 81.3(4) . . ?
O4 Zr5 O79 77.3(4) . . ?
O2 Zr5 O79 145.0(4) . . ?
O3W Zr5 O79 71.8(4) . . ?
O4H Zr5 O79 131.7(4) . . ?
O2W Zr5 O79 73.4(4) . . ?
O1H Zr5 O79 75.3(4) . . ?
O4 Zr5 O88 143.7(5) . . ?
O2 Zr5 O88 77.9(4) . . ?
O3W Zr5 O88 71.9(4) . . ?
O4H Zr5 O88 74.3(4) . . ?
O2W Zr5 O88 71.0(4) . . ?
O1H Zr5 O88 132.6(4) . . ?
O79 Zr5 O88 128.4(4) . . ?
O4 Zr5 Zr6 32.6(3) . . ?
O2 Zr5 Zr6 83.1(3) . . ?
O3W Zr5 Zr6 123.6(3) . . ?
O4H Zr5 Zr6 95.7(3) . . ?
O2W Zr5 Zr6 117.4(3) . . ?
O1H Zr5 Zr6 40.8(3) . . ?
O79 Zr5 Zr6 70.8(3) . . ?
O88 Zr5 Zr6 160.5(3) . . ?
O4 Zr5 Zr4 81.6(3) . . ?
O2 Zr5 Zr4 32.2(3) . . ?
O3W Zr5 Zr4 115.7(3) . . ?
O4H Zr5 Zr4 40.1(3) . . ?
O2W Zr5 Zr4 124.7(3) . . ?
O1H Zr5 Zr4 95.0(3) . . ?
O79 Zr5 Zr4 158.5(3) . . ?
O88 Zr5 Zr4 72.2(3) . . ?
Zr6 Zr5 Zr4 89.24(5) . . ?
O4 Zr5 Zr1 83.0(3) . . ?
O2 Zr5 Zr1 31.5(3) . . ?
O3W Zr5 Zr1 174.7(3) . . ?
O4H Zr5 Zr1 96.4(3) . . ?
O2W Zr5 Zr1 91.7(3) . . ?
O1H Zr5 Zr1 38.3(3) . . ?
O79 Zr5 Zr1 113.5(3) . . ?
O88 Zr5 Zr1 103.8(3) . . ?
Zr6 Zr5 Zr1 59.94(5) . . ?
Zr4 Zr5 Zr1 59.36(5) . . ?
O4 Zr5 Zr2 31.3(3) . . ?
O2 Zr5 Zr2 83.4(3) . . ?
O3W Zr5 Zr2 89.0(3) . . ?
O4H Zr5 Zr2 38.2(3) . . ?
O2W Zr5 Zr2 175.8(3) . . ?
O1H Zr5 Zr2 97.6(3) . . ?
O79 Zr5 Zr2 102.4(3) . . ?
O88 Zr5 Zr2 112.4(3) . . ?
Zr6 Zr5 Zr2 60.30(5) . . ?
Zr4 Zr5 Zr2 59.32(5) . . ?
Zr1 Zr5 Zr2 89.82(5) . . ?
O2 Zr1 O1 93.6(4) . . ?
O2 Zr1 O8W 143.0(5) . . ?
O1 Zr1 O8W 100.6(5) . . ?
O2 Zr1 O1W 98.7(5) . . ?
O1 Zr1 O1W 142.5(4) . . ?
O8W Zr1 O1W 90.5(5) . . ?
O2 Zr1 O2H 73.2(4) . . ?
O1 Zr1 O2H 69.1(4) . . ?
O8W Zr1 O2H 80.2(5) . . ?
O1W Zr1 O2H 148.3(4) . . ?
O2 Zr1 O18 75.9(4) . . ?
O1 Zr1 O18 145.0(5) . . ?
O8W Zr1 O18 72.9(5) . . ?
O1W Zr1 O18 72.5(4) . . ?
O2H Zr1 O18 75.9(4) . . ?
O2 Zr1 O49 145.5(4) . . ?
O1 Zr1 O49 77.2(4) . . ?
O8W Zr1 O49 71.4(5) . . ?
O1W Zr1 O49 72.7(4) . . ?
O2H Zr1 O49 130.5(4) . . ?
O18 Zr1 O49 129.1(4) . . ?
O2 Zr1 O1H 69.6(4) . . ?
O1 Zr1 O1H 72.5(4) . . ?
O8W Zr1 O1H 147.3(4) . . ?
O1W Zr1 O1H 78.9(4) . . ?
O2H Zr1 O1H 123.6(4) . . ?
O18 Zr1 O1H 130.6(4) . . ?
O49 Zr1 O1H 75.9(4) . . ?
O2 Zr1 Zr4 32.3(3) . . ?
O1 Zr1 Zr4 82.3(3) . . ?
O8W Zr1 Zr4 116.2(4) . . ?
O1W Zr1 Zr4 124.5(3) . . ?
O2H Zr1 Zr4 40.9(3) . . ?
O18 Zr1 Zr4 71.0(3) . . ?
O49 Zr1 Zr4 159.2(3) . . ?
O1H Zr1 Zr4 94.9(3) . . ?
O2 Zr1 Zr6 82.9(3) . . ?
O1 Zr1 Zr6 32.1(3) . . ?
O8W Zr1 Zr6 125.2(3) . . ?
O1W Zr1 Zr6 114.9(3) . . ?
O2H Zr1 Zr6 94.8(3) . . ?
O18 Zr1 Zr6 158.5(3) . . ?
O49 Zr1 Zr6 71.6(3) . . ?
O1H Zr1 Zr6 40.5(3) . . ?
Zr4 Zr1 Zr6 89.18(5) . . ?
O2 Zr1 Zr3 83.7(3) . . ?
O1 Zr1 Zr3 31.9(3) . . ?
O8W Zr1 Zr3 90.6(4) . . ?
O1W Zr1 Zr3 174.4(3) . . ?
O2H Zr1 Zr3 37.3(3) . . ?
O18 Zr1 Zr3 113.1(3) . . ?
O49 Zr1 Zr3 102.4(3) . . ?
O1H Zr1 Zr3 97.3(3) . . ?
Zr4 Zr1 Zr3 59.66(5) . . ?
Zr6 Zr1 Zr3 60.21(5) . . ?
O2 Zr1 Zr5 32.1(3) . . ?
O1 Zr1 Zr5 82.5(3) . . ?
O8W Zr1 Zr5 174.9(3) . . ?
O1W Zr1 Zr5 89.4(3) . . ?
O2H Zr1 Zr5 97.2(3) . . ?
O18 Zr1 Zr5 102.2(3) . . ?
O49 Zr1 Zr5 113.4(3) . . ?
O1H Zr1 Zr5 37.5(3) . . ?
Zr4 Zr1 Zr5 59.99(5) . . ?
Zr6 Zr1 Zr5 59.19(5) . . ?
Zr3 Zr1 Zr5 90.00(5) . . ?
O3 Zr3 O1 93.5(4) . . ?
O3 Zr3 O7W 147.1(4) . . ?
O1 Zr3 O7W 99.0(5) . . ?
O3 Zr3 O6W 95.8(4) . . ?
O1 Zr3 O6W 144.0(4) . . ?
O7W Zr3 O6W 91.7(5) . . ?
O3 Zr3 O2H 73.0(4) . . ?
O1 Zr3 O2H 69.1(4) . . ?
O7W Zr3 O2H 83.3(4) . . ?
O6W Zr3 O2H 146.7(4) . . ?
O3 Zr3 O3H 69.4(4) . . ?
O1 Zr3 O3H 72.5(4) . . ?
O7W Zr3 O3H 143.4(4) . . ?
O6W Zr3 O3H 78.4(4) . . ?
O2H Zr3 O3H 123.4(4) . . ?
O3 Zr3 O68 141.8(4) . . ?
O1 Zr3 O68 78.8(4) . . ?
O7W Zr3 O68 70.8(4) . . ?
O6W Zr3 O68 72.4(4) . . ?
O2H Zr3 O68 134.8(4) . . ?
O3H Zr3 O68 72.6(4) . . ?
O3 Zr3 O59 78.0(4) . . ?
O1 Zr3 O59 144.2(4) . . ?
O7W Zr3 O59 74.1(4) . . ?
O6W Zr3 O59 71.8(4) . . ?
O2H Zr3 O59 75.2(4) . . ?
O3H Zr3 O59 132.8(4) . . ?
O68 Zr3 O59 128.2(4) . . ?
O3 Zr3 Zr4 32.2(3) . . ?
O1 Zr3 Zr4 82.0(3) . . ?
O7W Zr3 Zr4 120.1(3) . . ?
O6W Zr3 Zr4 121.6(3) . . ?
O2H Zr3 Zr4 40.8(3) . . ?
O3H Zr3 Zr4 94.5(3) . . ?
O68 Zr3 Zr4 159.4(3) . . ?
O59 Zr3 Zr4 72.4(3) . . ?
O3 Zr3 Zr2 31.8(3) . . ?
O1 Zr3 Zr2 82.9(3) . . ?
O7W Zr3 Zr2 178.0(3) . . ?
O6W Zr3 Zr2 87.0(3) . . ?
O2H Zr3 Zr2 97.0(3) . . ?
O3H Zr3 Zr2 37.7(3) . . ?
O68 Zr3 Zr2 110.1(3) . . ?
O59 Zr3 Zr2 104.1(3) . . ?
Zr4 Zr3 Zr2 59.62(5) . . ?
O3 Zr3 Zr6 82.9(3) . . ?
O1 Zr3 Zr6 31.6(3) . . ?
O7W Zr3 Zr6 122.0(3) . . ?
O6W Zr3 Zr6 115.8(3) . . ?
O2H Zr3 Zr6 94.3(3) . . ?
O3H Zr3 Zr6 41.0(3) . . ?
O68 Zr3 Zr6 71.0(3) . . ?
O59 Zr3 Zr6 160.2(3) . . ?
Zr4 Zr3 Zr6 88.68(5) . . ?
Zr2 Zr3 Zr6 59.93(5) . . ?
O3 Zr3 Zr1 83.6(3) . . ?
O1 Zr3 Zr1 31.6(3) . . ?
O7W Zr3 Zr1 91.4(3) . . ?
O6W Zr3 Zr1 175.2(3) . . ?
O2H Zr3 Zr1 37.5(3) . . ?
O3H Zr3 Zr1 97.0(3) . . ?
O68 Zr3 Zr1 105.2(3) . . ?
O59 Zr3 Zr1 112.6(3) . . ?
Zr4 Zr3 Zr1 59.54(5) . . ?
Zr2 Zr3 Zr1 90.07(5) . . ?
Zr6 Zr3 Zr1 59.47(5) . . ?
O4 Zr2 O3 93.7(5) . . ?
O4 Zr2 O5W 147.4(4) . . ?
O3 Zr2 O5W 93.3(5) . . ?
O4 Zr2 O4W 97.2(5) . . ?
O3 Zr2 O4W 145.8(4) . . ?
O5W Zr2 O4W 94.7(5) . . ?
O4 Zr2 O3H 72.3(4) . . ?
O3 Zr2 O3H 69.8(4) . . ?
O5W Zr2 O3H 80.5(4) . . ?
O4W Zr2 O3H 144.4(4) . . ?
O4 Zr2 O38 80.0(4) . . ?
O3 Zr2 O38 143.2(4) . . ?
O5W Zr2 O38 75.4(4) . . ?
O4W Zr2 O38 70.9(4) . . ?
O3H Zr2 O38 73.7(4) . . ?
O4 Zr2 O4H 68.7(4) . . ?
O3 Zr2 O4H 73.0(4) . . ?
O5W Zr2 O4H 143.4(4) . . ?
O4W Zr2 O4H 80.9(4) . . ?
O3H Zr2 O4H 123.1(4) . . ?
O38 Zr2 O4H 134.5(4) . . ?
O4 Zr2 O29 142.7(4) . . ?
O3 Zr2 O29 79.4(4) . . ?
O5W Zr2 O29 69.9(4) . . ?
O4W Zr2 O29 72.3(4) . . ?
O3H Zr2 O29 135.5(4) . . ?
O38 Zr2 O29 126.2(4) . . ?
O4H Zr2 O29 74.2(4) . . ?
O4 Zr2 Zr4 82.3(3) . . ?
O3 Zr2 Zr4 32.3(3) . . ?
O5W Zr2 Zr4 118.2(3) . . ?
O4W Zr2 Zr4 117.8(3) . . ?
O3H Zr2 Zr4 95.0(3) . . ?
O38 Zr2 Zr4 161.3(3) . . ?
O4H Zr2 Zr4 40.8(3) . . ?
O29 Zr2 Zr4 72.3(3) . . ?
O4 Zr2 Zr6 31.3(3) . . ?
O3 Zr2 Zr6 83.1(3) . . ?
O5W Zr2 Zr6 118.8(3) . . ?
O4W Zr2 Zr6 121.0(3) . . ?
O3H Zr2 Zr6 41.0(3) . . ?
O38 Zr2 Zr6 72.8(3) . . ?
O4H Zr2 Zr6 93.6(3) . . ?
O29 Zr2 Zr6 161.0(3) . . ?
Zr4 Zr2 Zr6 88.86(5) . . ?
O4 Zr2 Zr3 82.9(3) . . ?
O3 Zr2 Zr3 31.8(3) . . ?
O5W Zr2 Zr3 86.5(3) . . ?
O4W Zr2 Zr3 177.5(3) . . ?
O3H Zr2 Zr3 38.0(3) . . ?
O38 Zr2 Zr3 111.6(3) . . ?
O4H Zr2 Zr3 96.8(3) . . ?
O29 Zr2 Zr3 106.0(3) . . ?
Zr4 Zr2 Zr3 59.75(5) . . ?
Zr6 Zr2 Zr3 60.11(5) . . ?
O4 Zr2 Zr5 31.4(3) . . ?
O3 Zr2 Zr5 83.9(3) . . ?
O5W Zr2 Zr5 176.6(3) . . ?
O4W Zr2 Zr5 88.8(3) . . ?
O3H Zr2 Zr5 96.7(3) . . ?
O38 Zr2 Zr5 105.7(3) . . ?
O4H Zr2 Zr5 37.3(3) . . ?
O29 Zr2 Zr5 111.3(3) . . ?
Zr4 Zr2 Zr5 59.97(5) . . ?
Zr6 Zr2 Zr5 58.99(5) . . ?
Zr3 Zr2 Zr5 90.11(5) . . ?
O3 Zr4 O2 96.3(5) . . ?
O3 Zr4 O19 143.2(4) . . ?
O2 Zr4 O19 83.7(4) . . ?
O3 Zr4 O58 82.5(4) . . ?
O2 Zr4 O58 145.6(4) . . ?
O19 Zr4 O58 77.6(5) . . ?
O3 Zr4 O28 84.4(4) . . ?
O2 Zr4 O28 142.3(4) . . ?
O19 Zr4 O28 117.5(4) . . ?
O58 Zr4 O28 72.0(4) . . ?
O3 Zr4 O89 144.6(4) . . ?
O2 Zr4 O89 82.1(4) . . ?
O19 Zr4 O89 72.0(4) . . ?
O58 Zr4 O89 118.0(4) . . ?
O28 Zr4 O89 76.4(4) . . ?
O3 Zr4 O4H 72.1(4) . . ?
O2 Zr4 O4H 70.9(4) . . ?
O19 Zr4 O4H 139.9(4) . . ?
O58 Zr4 O4H 138.7(4) . . ?
O28 Zr4 O4H 73.6(4) . . ?
O89 Zr4 O4H 74.1(4) . . ?
O3 Zr4 O2H 71.0(4) . . ?
O2 Zr4 O2H 71.2(4) . . ?
O19 Zr4 O2H 74.3(4) . . ?
O58 Zr4 O2H 76.1(4) . . ?
O28 Zr4 O2H 141.8(4) . . ?
O89 Zr4 O2H 138.8(4) . . ?
O4H Zr4 O2H 122.6(4) . . ?
O3 Zr4 Zr2 32.5(3) . . ?
O2 Zr4 Zr2 85.1(3) . . ?
O19 Zr4 Zr2 167.0(3) . . ?
O58 Zr4 Zr2 108.8(3) . . ?
O28 Zr4 Zr2 75.5(3) . . ?
O89 Zr4 Zr2 112.8(3) . . ?
O4H Zr4 Zr2 39.7(3) . . ?
O2H Zr4 Zr2 96.0(3) . . ?
O3 Zr4 Zr1 84.9(3) . . ?
O2 Zr4 Zr1 32.2(3) . . ?
O19 Zr4 Zr1 75.7(3) . . ?
O58 Zr4 Zr1 114.1(3) . . ?
O28 Zr4 Zr1 166.8(3) . . ?
O89 Zr4 Zr1 108.7(3) . . ?
O4H Zr4 Zr1 95.8(3) . . ?
O2H Zr4 Zr1 39.0(3) . . ?
Zr2 Zr4 Zr1 91.38(5) . . ?
O3 Zr4 Zr3 32.5(3) . . ?
O2 Zr4 Zr3 84.7(3) . . ?
O19 Zr4 Zr3 111.8(3) . . ?
O58 Zr4 Zr3 76.1(3) . . ?
O28 Zr4 Zr3 111.8(3) . . ?
O89 Zr4 Zr3 165.8(3) . . ?
O4H Zr4 Zr3 96.7(3) . . ?
O2H Zr4 Zr3 38.6(3) . . ?
Zr2 Zr4 Zr3 60.62(5) . . ?
Zr1 Zr4 Zr3 60.80(5) . . ?
O3 Zr4 Zr5 84.7(3) . . ?
O2 Zr4 Zr5 32.8(3) . . ?
O19 Zr4 Zr5 111.1(3) . . ?
O58 Zr4 Zr5 166.7(3) . . ?
O28 Zr4 Zr5 110.6(3) . . ?
O89 Zr4 Zr5 75.0(3) . . ?
O4H Zr4 Zr5 38.1(3) . . ?
O2H Zr4 Zr5 96.1(3) . . ?
Zr2 Zr4 Zr5 60.70(5) . . ?
Zr1 Zr4 Zr5 60.65(5) . . ?
Zr3 Zr4 Zr5 91.04(5) . . ?
O4 Zr6 O1 93.8(4) . . ?
O4 Zr6 O69 143.2(5) . . ?
O1 Zr6 O69 82.7(4) . . ?
O4 Zr6 O39 83.1(4) . . ?
O1 Zr6 O39 141.3(4) . . ?
O69 Zr6 O39 77.5(4) . . ?
O4 Zr6 O78 85.4(4) . . ?
O1 Zr6 O78 146.6(4) . . ?
O69 Zr6 O78 116.9(4) . . ?
O39 Zr6 O78 71.9(5) . . ?
O4 Zr6 O48 144.7(5) . . ?
O1 Zr6 O48 84.1(4) . . ?
O69 Zr6 O48 71.6(5) . . ?
O39 Zr6 O48 119.6(4) . . ?
O78 Zr6 O48 77.8(5) . . ?
O4 Zr6 O1H 71.7(4) . . ?
O1 Zr6 O1H 71.5(4) . . ?
O69 Zr6 O1H 138.9(4) . . ?
O39 Zr6 O1H 140.9(4) . . ?
O78 Zr6 O1H 76.6(4) . . ?
O48 Zr6 O1H 74.3(4) . . ?
O4 Zr6 O3H 69.7(4) . . ?
O1 Zr6 O3H 70.5(4) . . ?
O69 Zr6 O3H 74.7(4) . . ?
O39 Zr6 O3H 72.3(4) . . ?
O78 Zr6 O3H 138.3(4) . . ?
O48 Zr6 O3H 139.9(4) . . ?
O1H Zr6 O3H 122.6(4) . . ?
O4 Zr6 Zr5 32.9(3) . . ?
O1 Zr6 Zr5 84.1(3) . . ?
O69 Zr6 Zr5 165.8(3) . . ?
O39 Zr6 Zr5 110.2(3) . . ?
O78 Zr6 Zr5 77.2(3) . . ?
O48 Zr6 Zr5 112.2(3) . . ?
O1H Zr6 Zr5 38.9(3) . . ?
O3H Zr6 Zr5 95.9(3) . . ?
O4 Zr6 Zr1 84.0(3) . . ?
O1 Zr6 Zr1 32.2(3) . . ?
O69 Zr6 Zr1 108.8(3) . . ?
O39 Zr6 Zr1 164.8(3) . . ?
O78 Zr6 Zr1 115.0(3) . . ?
O48 Zr6 Zr1 75.6(3) . . ?
O1H Zr6 Zr1 39.4(3) . . ?
O3H Zr6 Zr1 95.6(3) . . ?
Zr5 Zr6 Zr1 60.87(5) . . ?
O4 Zr6 Zr2 31.5(3) . . ?
O1 Zr6 Zr2 83.2(3) . . ?
O69 Zr6 Zr2 112.2(3) . . ?
O39 Zr6 Zr2 74.2(3) . . ?
O78 Zr6 Zr2 110.4(3) . . ?
O48 Zr6 Zr2 166.0(3) . . ?
O1H Zr6 Zr2 96.2(3) . . ?
O3H Zr6 Zr2 38.3(3) . . ?
Zr5 Zr6 Zr2 60.72(5) . . ?
Zr1 Zr6 Zr2 90.58(5) . . ?
O4 Zr6 Zr3 82.9(3) . . ?
O1 Zr6 Zr3 31.9(3) . . ?
O69 Zr6 Zr3 74.9(3) . . ?
O39 Zr6 Zr3 109.9(3) . . ?
O78 Zr6 Zr3 167.8(3) . . ?
O48 Zr6 Zr3 110.2(3) . . ?
O1H Zr6 Zr3 96.4(3) . . ?
O3H Zr6 Zr3 38.6(3) . . ?
Zr5 Zr6 Zr3 91.03(5) . . ?
Zr1 Zr6 Zr3 60.32(5) . . ?
Zr2 Zr6 Zr3 59.96(5) . . ?
O5 Zr12 O6 95.1(5) . . ?
O5 Zr12 O119 84.3(4) . . ?
O6 Zr12 O119 143.0(4) . . ?
O5 Zr12 O128 142.5(4) . . ?
O6 Zr12 O128 85.5(4) . . ?
O119 Zr12 O128 116.8(4) . . ?
O5 Zr12 O168 144.2(4) . . ?
O6 Zr12 O168 83.0(4) . . ?
O119 Zr12 O168 76.7(5) . . ?
O128 Zr12 O168 73.2(5) . . ?
O5 Zr12 O159 82.2(5) . . ?
O6 Zr12 O159 144.5(4) . . ?
O119 Zr12 O159 72.2(4) . . ?
O128 Zr12 O159 76.3(5) . . ?
O168 Zr12 O159 119.1(5) . . ?
O5 Zr12 O5H 71.3(4) . . ?
O6 Zr12 O5H 70.9(4) . . ?
O119 Zr12 O5H 74.0(4) . . ?
O128 Zr12 O5H 141.8(4) . . ?
O168 Zr12 O5H 74.4(4) . . ?
O159 Zr12 O5H 138.6(4) . . ?
O5 Zr12 O6H 70.5(4) . . ?
O6 Zr12 O6H 70.6(4) . . ?
O119 Zr12 O6H 141.1(4) . . ?
O128 Zr12 O6H 74.5(4) . . ?
O168 Zr12 O6H 139.4(4) . . ?
O159 Zr12 O6H 75.2(4) . . ?
O5H Zr12 O6H 121.8(4) . . ?
O5 Zr12 Zr9 32.4(3) . . ?
O6 Zr12 Zr9 84.1(3) . . ?
O119 Zr12 Zr9 75.8(3) . . ?
O128 Zr12 Zr9 167.4(3) . . ?
O168 Zr12 Zr9 112.5(3) . . ?
O159 Zr12 Zr9 108.7(3) . . ?
O5H Zr12 Zr9 38.9(3) . . ?
O6H Zr12 Zr9 95.4(3) . . ?
O5 Zr12 Zr8 32.4(3) . . ?
O6 Zr12 Zr8 83.9(3) . . ?
O119 Zr12 Zr8 111.3(3) . . ?
O128 Zr12 Zr8 111.3(3) . . ?
O168 Zr12 Zr8 165.8(3) . . ?
O159 Zr12 Zr8 74.9(3) . . ?
O5H Zr12 Zr8 96.1(3) . . ?
O6H Zr12 Zr8 38.2(3) . . ?
Zr9 Zr12 Zr8 60.58(5) . . ?
O5 Zr12 Zr11 84.1(3) . . ?
O6 Zr12 Zr11 32.2(3) . . ?
O119 Zr12 Zr11 166.6(3) . . ?
O128 Zr12 Zr11 76.6(3) . . ?
O168 Zr12 Zr11 109.5(3) . . ?
O159 Zr12 Zr11 112.8(3) . . ?
O5H Zr12 Zr11 95.8(3) . . ?
O6H Zr12 Zr11 38.5(3) . . ?
Zr9 Zr12 Zr11 90.82(5) . . ?
Zr8 Zr12 Zr11 60.31(5) . . ?
O5 Zr12 Zr7 84.0(3) . . ?
O6 Zr12 Zr7 32.1(3) . . ?
O119 Zr12 Zr7 111.7(3) . . ?
O128 Zr12 Zr7 112.3(3) . . ?
O168 Zr12 Zr7 75.5(3) . . ?
O159 Zr12 Zr7 165.2(3) . . ?
O5H Zr12 Zr7 38.8(3) . . ?
O6H Zr12 Zr7 95.2(3) . . ?
Zr9 Zr12 Zr7 60.43(5) . . ?
Zr8 Zr12 Zr7 90.52(5) . . ?
Zr11 Zr12 Zr7 60.23(5) . . ?
O7 Zr7 O6 93.4(5) . . ?
O7 Zr7 O10W 98.9(5) . . ?
O6 Zr7 O10W 142.9(5) . . ?
O7 Zr7 O11W 142.6(5) . . ?
O6 Zr7 O11W 99.9(5) . . ?
O10W Zr7 O11W 91.3(5) . . ?
O7 Zr7 O7H 72.7(4) . . ?
O6 Zr7 O7H 69.8(4) . . ?
O10W Zr7 O7H 147.4(5) . . ?
O11W Zr7 O7H 79.4(5) . . ?
O7 Zr7 O5H 70.1(4) . . ?
O6 Zr7 O5H 72.3(4) . . ?
O10W Zr7 O5H 79.2(5) . . ?
O11W Zr7 O5H 147.2(4) . . ?
O7H Zr7 O5H 124.0(5) . . ?
O7 Zr7 O178 77.1(5) . . ?
O6 Zr7 O178 145.1(4) . . ?
O10W Zr7 O178 72.0(4) . . ?
O11W Zr7 O178 72.0(5) . . ?
O7H Zr7 O178 75.4(4) . . ?
O5H Zr7 O178 131.9(4) . . ?
O7 Zr7 O169 144.5(4) . . ?
O6 Zr7 O169 77.1(4) . . ?
O10W Zr7 O169 72.6(5) . . ?
O11W Zr7 O169 72.9(4) . . ?
O7H Zr7 O169 131.9(4) . . ?
O5H Zr7 O169 74.4(4) . . ?
O178 Zr7 O169 128.6(4) . . ?
O7 Zr7 Zr10 31.9(3) . . ?
O6 Zr7 Zr10 83.1(3) . . ?
O10W Zr7 Zr10 123.6(4) . . ?
O11W Zr7 Zr10 115.4(3) . . ?
O7H Zr7 Zr10 40.9(3) . . ?
O5H Zr7 Zr10 95.6(3) . . ?
O178 Zr7 Zr10 71.1(3) . . ?
O169 Zr7 Zr10 159.8(3) . . ?
O7 Zr7 Zr12 82.5(3) . . ?
O6 Zr7 Zr12 32.2(3) . . ?
O10W Zr7 Zr12 115.3(3) . . ?
O11W Zr7 Zr12 125.1(3) . . ?
O7H Zr7 Zr12 95.2(3) . . ?
O5H Zr7 Zr12 40.2(3) . . ?
O178 Zr7 Zr12 159.3(3) . . ?
O169 Zr7 Zr12 71.3(3) . . ?
Zr10 Zr7 Zr12 89.61(6) . . ?
O7 Zr7 Zr11 82.7(3) . . ?
O6 Zr7 Zr11 31.9(3) . . ?
O10W Zr7 Zr11 174.7(3) . . ?
O11W Zr7 Zr11 90.4(4) . . ?
O7H Zr7 Zr11 37.9(3) . . ?
O5H Zr7 Zr11 96.7(3) . . ?
O178 Zr7 Zr11 113.3(3) . . ?
O169 Zr7 Zr11 103.2(3) . . ?
Zr10 Zr7 Zr11 59.84(5) . . ?
Zr12 Zr7 Zr11 59.86(5) . . ?
O7 Zr7 Zr9 32.2(3) . . ?
O6 Zr7 Zr9 83.4(3) . . ?
O10W Zr7 Zr9 88.6(4) . . ?
O11W Zr7 Zr9 174.5(3) . . ?
O7H Zr7 Zr9 97.7(3) . . ?
O5H Zr7 Zr9 38.0(3) . . ?
O178 Zr7 Zr9 102.7(3) . . ?
O169 Zr7 Zr9 112.3(3) . . ?
Zr10 Zr7 Zr9 60.38(5) . . ?
Zr12 Zr7 Zr9 59.62(5) . . ?
Zr11 Zr7 Zr9 90.14(6) . . ?
O5 Zr8 O8 93.8(5) . . ?
O5 Zr8 O14W 145.7(4) . . ?
O8 Zr8 O14W 97.5(5) . . ?
O5 Zr8 O6H 73.1(4) . . ?
O8 Zr8 O6H 68.6(4) . . ?
O14W Zr8 O6H 81.1(5) . . ?
O5 Zr8 O15W 96.7(5) . . ?
O8 Zr8 O15W 145.2(4) . . ?
O14W Zr8 O15W 92.3(5) . . ?
O6H Zr8 O15W 146.1(4) . . ?
O5 Zr8 O8H 69.3(4) . . ?
O8 Zr8 O8H 73.1(4) . . ?
O14W Zr8 O8H 145.0(4) . . ?
O6H Zr8 O8H 123.3(4) . . ?
O15W Zr8 O8H 79.7(4) . . ?
O5 Zr8 O158 78.6(4) . . ?
O8 Zr8 O158 144.0(5) . . ?
O14W Zr8 O158 73.3(5) . . ?
O6H Zr8 O158 75.5(4) . . ?
O15W Zr8 O158 70.8(5) . . ?
O8H Zr8 O158 133.1(4) . . ?
O5 Zr8 O189 143.8(4) . . ?
O8 Zr8 O189 78.6(4) . . ?
O14W Zr8 O189 70.4(4) . . ?
O6H Zr8 O189 132.9(4) . . ?
O15W Zr8 O189 73.4(4) . . ?
O8H Zr8 O189 74.7(4) . . ?
O158 Zr8 O189 127.0(4) . . ?
O5 Zr8 Zr12 32.4(3) . . ?
O8 Zr8 Zr12 82.3(3) . . ?
O14W Zr8 Zr12 117.8(3) . . ?
O6H Zr8 Zr12 40.7(3) . . ?
O15W Zr8 Zr12 121.9(3) . . ?
O8H Zr8 Zr12 94.8(3) . . ?
O158 Zr8 Zr12 72.4(3) . . ?
O189 Zr8 Zr12 160.2(3) . . ?
O5 Zr8 Zr10 83.0(3) . . ?
O8 Zr8 Zr10 32.2(3) . . ?
O14W Zr8 Zr10 121.8(3) . . ?
O6H Zr8 Zr10 94.4(3) . . ?
O15W Zr8 Zr10 116.8(3) . . ?
O8H Zr8 Zr10 41.0(3) . . ?
O158 Zr8 Zr10 160.9(3) . . ?
O189 Zr8 Zr10 71.7(3) . . ?
Zr12 Zr8 Zr10 89.25(6) . . ?
O5 Zr8 Zr11 83.8(3) . . ?
O8 Zr8 Zr11 31.1(3) . . ?
O14W Zr8 Zr11 89.4(4) . . ?
O6H Zr8 Zr11 37.5(3) . . ?
O15W Zr8 Zr11 176.2(3) . . ?
O8H Zr8 Zr11 97.0(3) . . ?
O158 Zr8 Zr11 112.9(3) . . ?
O189 Zr8 Zr11 104.0(3) . . ?
Zr12 Zr8 Zr11 59.96(5) . . ?
Zr10 Zr8 Zr11 59.55(5) . . ?
O5 Zr8 Zr9 31.5(3) . . ?
O8 Zr8 Zr9 83.4(3) . . ?
O14W Zr8 Zr9 177.2(3) . . ?
O6H Zr8 Zr9 96.8(3) . . ?
O15W Zr8 Zr9 88.4(3) . . ?
O8H Zr8 Zr9 37.8(3) . . ?
O158 Zr8 Zr9 104.5(3) . . ?
O189 Zr8 Zr9 112.3(3) . . ?
Zr12 Zr8 Zr9 59.69(5) . . ?
Zr10 Zr8 Zr9 60.05(5) . . ?
Zr11 Zr8 Zr9 90.10(6) . . ?
O8 Zr11 O6 93.6(4) . . ?
O8 Zr11 O13W 96.3(5) . . ?
O6 Zr11 O13W 146.5(4) . . ?
O8 Zr11 O12W 148.3(5) . . ?
O6 Zr11 O12W 93.3(4) . . ?
O13W Zr11 O12W 94.8(5) . . ?
O8 Zr11 O6H 69.0(4) . . ?
O6 Zr11 O6H 72.8(4) . . ?
O13W Zr11 O6H 81.1(4) . . ?
O12W Zr11 O6H 142.4(4) . . ?
O8 Zr11 O7H 73.0(5) . . ?
O6 Zr11 O7H 69.8(4) . . ?
O13W Zr11 O7H 143.7(4) . . ?
O12W Zr11 O7H 80.5(5) . . ?
O6H Zr11 O7H 123.6(4) . . ?
O8 Zr11 O138 80.4(4) . . ?
O6 Zr11 O138 141.5(4) . . ?
O13W Zr11 O138 71.9(4) . . ?
O12W Zr11 O138 74.9(4) . . ?
O6H Zr11 O138 136.4(4) . . ?
O7H Zr11 O138 72.1(4) . . ?
O8 Zr11 O129 141.8(4) . . ?
O6 Zr11 O129 79.3(4) . . ?
O13W Zr11 O129 73.2(4) . . ?
O12W Zr11 O129 69.9(4) . . ?
O6H Zr11 O129 73.1(4) . . ?
O7H Zr11 O129 135.5(4) . . ?
O138 Zr11 O129 127.2(4) . . ?
O8 Zr11 Zr10 32.3(3) . . ?
O6 Zr11 Zr10 82.9(3) . . ?
O13W Zr11 Zr10 120.6(3) . . ?
O12W Zr11 Zr10 118.7(3) . . ?
O6H Zr11 Zr10 94.7(3) . . ?
O7H Zr11 Zr10 40.7(3) . . ?
O138 Zr11 Zr10 71.9(3) . . ?
O129 Zr11 Zr10 160.7(3) . . ?
O8 Zr11 Zr12 82.6(3) . . ?
O6 Zr11 Zr12 32.2(3) . . ?
O13W Zr11 Zr12 118.1(3) . . ?
O12W Zr11 Zr12 117.6(3) . . ?
O6H Zr11 Zr12 40.7(3) . . ?
O7H Zr11 Zr12 95.3(3) . . ?
O138 Zr11 Zr12 161.2(3) . . ?
O129 Zr11 Zr12 71.5(3) . . ?
Zr10 Zr11 Zr12 89.48(5) . . ?
O8 Zr11 Zr8 31.8(3) . . ?
O6 Zr11 Zr8 83.4(3) . . ?
O13W Zr11 Zr8 88.4(3) . . ?
O12W Zr11 Zr8 176.6(3) . . ?
O6H Zr11 Zr8 37.2(3) . . ?
O7H Zr11 Zr8 97.5(3) . . ?
O138 Zr11 Zr8 107.1(3) . . ?
O129 Zr11 Zr8 110.2(3) . . ?
Zr10 Zr11 Zr8 60.19(5) . . ?
Zr12 Zr11 Zr8 59.73(5) . . ?
O8 Zr11 Zr7 83.1(3) . . ?
O6 Zr11 Zr7 31.9(3) . . ?
O13W Zr11 Zr7 178.0(3) . . ?
O12W Zr11 Zr7 86.8(3) . . ?
O6H Zr11 Zr7 96.8(3) . . ?
O7H Zr11 Zr7 37.9(3) . . ?
O138 Zr11 Zr7 109.8(3) . . ?
O129 Zr11 Zr7 106.2(3) . . ?
Zr10 Zr11 Zr7 59.58(5) . . ?
Zr12 Zr11 Zr7 59.91(5) . . ?
Zr8 Zr11 Zr7 90.00(5) . . ?
O7 Zr10 O8 93.6(5) . . ?
O7 Zr10 O188 144.2(5) . . ?
O8 Zr10 O188 83.2(5) . . ?
O7 Zr10 O179 83.7(4) . . ?
O8 Zr10 O179 144.5(5) . . ?
O188 Zr10 O179 118.6(4) . . ?
O7 Zr10 O148 84.3(4) . . ?
O8 Zr10 O148 141.5(5) . . ?
O188 Zr10 O148 76.9(4) . . ?
O179 Zr10 O148 73.6(4) . . ?
O7 Zr10 O139 142.9(5) . . ?
O8 Zr10 O139 83.9(4) . . ?
O188 Zr10 O139 72.4(5) . . ?
O179 Zr10 O139 77.6(4) . . ?
O148 Zr10 O139 119.7(4) . . ?
O7 Zr10 O7H 70.8(4) . . ?
O8 Zr10 O7H 70.5(4) . . ?
O188 Zr10 O7H 138.7(4) . . ?
O179 Zr10 O7H 75.2(4) . . ?
O148 Zr10 O7H 141.8(4) . . ?
O139 Zr10 O7H 73.6(4) . . ?
O7 Zr10 O8H 70.6(4) . . ?
O8 Zr10 O8H 70.9(4) . . ?
O188 Zr10 O8H 74.8(4) . . ?
O179 Zr10 O8H 138.8(4) . . ?
O148 Zr10 O8H 72.2(4) . . ?
O139 Zr10 O8H 140.5(4) . . ?
O7H Zr10 O8H 122.3(4) . . ?
O7 Zr10 Zr7 31.7(3) . . ?
O8 Zr10 Zr7 83.5(3) . . ?
O188 Zr10 Zr7 165.6(3) . . ?
O179 Zr10 Zr7 75.7(3) . . ?
O148 Zr10 Zr7 110.8(3) . . ?
O139 Zr10 Zr7 111.7(3) . . ?
O7H Zr10 Zr7 39.1(3) . . ?
O8H Zr10 Zr7 95.5(3) . . ?
O7 Zr10 Zr11 83.3(3) . . ?
O8 Zr10 Zr11 31.7(3) . . ?
O188 Zr10 Zr11 109.0(3) . . ?
O179 Zr10 Zr11 113.3(3) . . ?
O148 Zr10 Zr11 165.0(3) . . ?
O139 Zr10 Zr11 75.3(3) . . ?
O7H Zr10 Zr11 38.9(3) . . ?
O8H Zr10 Zr11 95.6(3) . . ?
Zr7 Zr10 Zr11 60.58(5) . . ?
O7 Zr10 Zr8 83.3(3) . . ?
O8 Zr10 Zr8 32.3(3) . . ?
O188 Zr10 Zr8 75.1(3) . . ?
O179 Zr10 Zr8 166.1(3) . . ?
O148 Zr10 Zr8 109.8(3) . . ?
O139 Zr10 Zr8 110.5(3) . . ?
O7H Zr10 Zr8 95.8(3) . . ?
O8H Zr10 Zr8 38.7(3) . . ?
Zr7 Zr10 Zr8 90.62(5) . . ?
Zr11 Zr10 Zr8 60.26(5) . . ?
O7 Zr10 Zr9 32.3(3) . . ?
O8 Zr10 Zr9 83.5(3) . . ?
O188 Zr10 Zr9 112.4(3) . . ?
O179 Zr10 Zr9 109.6(3) . . ?
O148 Zr10 Zr9 74.4(3) . . ?
O139 Zr10 Zr9 165.9(3) . . ?
O7H Zr10 Zr9 96.1(3) . . ?
O8H Zr10 Zr9 38.4(3) . . ?
Zr7 Zr10 Zr9 60.38(5) . . ?
Zr11 Zr10 Zr9 90.56(5) . . ?
Zr8 Zr10 Zr9 60.14(5) . . ?
O5 Zr9 O7 93.1(5) . . ?
O5 Zr9 O16W 96.5(5) . . ?
O7 Zr9 O16W 144.1(4) . . ?
O5 Zr9 O9W 143.3(5) . . ?
O7 Zr9 O9W 97.4(5) . . ?
O16W Zr9 O9W 95.3(5) . . ?
O5 Zr9 O8H 69.4(4) . . ?
O7 Zr9 O8H 72.2(4) . . ?
O16W Zr9 O8H 79.1(4) . . ?
O9W Zr9 O8H 147.2(4) . . ?
O5 Zr9 O5H 72.7(4) . . ?
O7 Zr9 O5H 69.3(4) . . ?
O16W Zr9 O5H 146.4(4) . . ?
O9W Zr9 O5H 78.3(5) . . ?
O8H Zr9 O5H 123.2(4) . . ?
O5 Zr9 O149 144.3(5) . . ?
O7 Zr9 O149 78.1(5) . . ?
O16W Zr9 O149 74.0(5) . . ?
O9W Zr9 O149 72.4(5) . . ?
O8H Zr9 O149 75.0(5) . . ?
O5H Zr9 O149 132.4(4) . . ?
O5 Zr9 O118 77.3(4) . . ?
O7 Zr9 O118 144.7(5) . . ?
O16W Zr9 O118 71.2(4) . . ?
O9W Zr9 O118 73.9(4) . . ?
O8H Zr9 O118 131.9(4) . . ?
O5H Zr9 O118 75.4(4) . . ?
O149 Zr9 O118 128.2(5) . . ?
O5 Zr9 Zr12 32.4(3) . . ?
O7 Zr9 Zr12 82.1(3) . . ?
O16W Zr9 Zr12 122.0(3) . . ?
O9W Zr9 Zr12 114.8(3) . . ?
O8H Zr9 Zr12 94.9(3) . . ?
O5H Zr9 Zr12 40.4(3) . . ?
O149 Zr9 Zr12 159.7(3) . . ?
O118 Zr9 Zr12 71.6(3) . . ?
O5 Zr9 Zr10 82.8(3) . . ?
O7 Zr9 Zr10 31.5(3) . . ?
O16W Zr9 Zr10 116.0(3) . . ?
O9W Zr9 Zr10 122.1(3) . . ?
O8H Zr9 Zr10 40.8(3) . . ?
O5H Zr9 Zr10 94.5(3) . . ?
O149 Zr9 Zr10 71.6(3) . . ?
O118 Zr9 Zr10 159.6(3) . . ?
Zr12 Zr9 Zr10 89.14(5) . . ?
O5 Zr9 Zr7 83.6(3) . . ?
O7 Zr9 Zr7 31.3(3) . . ?
O16W Zr9 Zr7 175.3(3) . . ?
O9W Zr9 Zr7 87.3(4) . . ?
O8H Zr9 Zr7 96.6(3) . . ?
O5H Zr9 Zr7 38.0(3) . . ?
O149 Zr9 Zr7 103.1(3) . . ?
O118 Zr9 Zr7 113.4(3) . . ?
Zr12 Zr9 Zr7 59.95(5) . . ?
Zr10 Zr9 Zr7 59.24(5) . . ?
O5 Zr9 Zr8 31.5(3) . . ?
O7 Zr9 Zr8 82.4(3) . . ?
O16W Zr9 Zr8 87.9(3) . . ?
O9W Zr9 Zr8 174.6(3) . . ?
O8H Zr9 Zr8 37.8(3) . . ?
O5H Zr9 Zr8 96.6(3) . . ?
O149 Zr9 Zr8 112.7(3) . . ?
O118 Zr9 Zr8 103.2(3) . . ?
Zr12 Zr9 Zr8 59.73(5) . . ?
Zr10 Zr9 Zr8 59.81(5) . . ?
Zr7 Zr9 Zr8 89.76(5) . . ?
C171 O178 Zr7 135.5(11) . . ?
Zr4 O3 Zr2 115.2(5) . . ?
Zr4 O3 Zr3 115.3(5) . . ?
Zr2 O3 Zr3 116.4(5) . . ?
Zr5 O1H Zr1 104.3(5) . . ?
Zr5 O1H Zr6 100.3(4) . . ?
Zr1 O1H Zr6 100.1(4) . . ?
Zr5 O1H H1H 116.5 . . ?
Zr1 O1H H1H 116.5 . . ?
Zr6 O1H H1H 116.5 . . ?
Zr6 O1 Zr1 115.7(5) . . ?
Zr6 O1 Zr3 116.5(5) . . ?
Zr1 O1 Zr3 116.5(5) . . ?
Zr11 O8 Zr10 115.9(6) . . ?
Zr11 O8 Zr8 117.1(5) . . ?
Zr10 O8 Zr8 115.4(5) . . ?
C51 O59 Zr3 130.0(11) . . ?
Zr7 O6 Zr12 115.7(5) . . ?
Zr7 O6 Zr11 116.3(5) . . ?
Zr12 O6 Zr11 115.6(5) . . ?
Zr7 O7 Zr10 116.4(6) . . ?
Zr7 O7 Zr9 116.6(5) . . ?
Zr10 O7 Zr9 116.3(6) . . ?
C81 O89 Zr4 131.3(11) . . ?
C181 O188 Zr10 132.3(13) . . ?
C111 O119 Zr12 129.5(11) . . ?
Zr1 O2 Zr4 115.4(5) . . ?
Zr1 O2 Zr5 116.4(5) . . ?
Zr4 O2 Zr5 115.0(5) . . ?
C131 O138 Zr11 134.4(11) . . ?
C21 O29 Zr2 131.8(11) . . ?
C41 O48 Zr6 129.4(11) . . ?
C61 O69 Zr6 133.1(11) . . ?
Zr2 O3H Zr3 104.3(4) . . ?
Zr2 O3H Zr6 100.7(4) . . ?
Zr3 O3H Zr6 100.4(4) . . ?
Zr2 O3H H3H 116.4 . . ?
Zr3 O3H H3H 116.4 . . ?
Zr6 O3H H3H 116.4 . . ?
Zr3 O6W H6WA 129.3 . . ?
Zr3 O6W H6WB 117.7 . . ?
H6WA O6W H6WB 101.8 . . ?
C121 O128 Zr12 128.6(11) . . ?
Zr6 O4 Zr2 117.2(5) . . ?
Zr6 O4 Zr5 114.5(6) . . ?
Zr2 O4 Zr5 117.3(5) . . ?
Zr5 O4H Zr2 104.5(4) . . ?
Zr5 O4H Zr4 101.7(4) . . ?
Zr2 O4H Zr4 99.5(4) . . ?
Zr5 O4H H4H 116.2 . . ?
Zr2 O4H H4H 116.2 . . ?
Zr4 O4H H4H 116.2 . . ?
Zr8 O15W H15A 134.2 . . ?
Zr8 O15W H15B 112.4 . . ?
H15A O15W H15B 102.0 . . ?
Zr9 O8H Zr8 104.4(5) . . ?
Zr9 O8H Zr10 100.8(4) . . ?
Zr8 O8H Zr10 100.3(4) . . ?
Zr9 O8H H8H 116.3 . . ?
Zr8 O8H H8H 116.3 . . ?
Zr10 O8H H8H 116.3 . . ?
Zr9 O5 Zr8 116.9(5) . . ?
Zr9 O5 Zr12 115.2(5) . . ?
Zr8 O5 Zr12 115.3(5) . . ?
C21 O28 Zr4 130.9(12) . . ?
C31 O38 Zr2 130.8(11) . . ?
C131 O139 Zr10 130.6(11) . . ?
Zr3 O7W H7WA 133.2 . . ?
Zr3 O7W H7WB 124.5 . . ?
H7WA O7W H7WB 101.4 . . ?
C71 O79 Zr5 138.6(11) . . ?
Zr3 O2H Zr1 105.2(5) . . ?
Zr3 O2H Zr4 100.6(4) . . ?
Zr1 O2H Zr4 100.1(5) . . ?
Zr3 O2H H2H 116.2 . . ?
Zr1 O2H H2H 116.2 . . ?
Zr4 O2H H2H 116.2 . . ?
C11 O19 Zr4 129.4(11) . . ?
C141 O149 Zr9 133.6(13) . . ?
C141 O148 Zr10 132.7(12) . . ?
C11 O18 Zr1 133.3(11) . . ?
C161 O169 Zr7 135.1(12) . . ?
C171 O179 Zr10 131.2(11) . . ?
Zr8 O6H Zr11 105.3(5) . . ?
Zr8 O6H Zr12 101.0(5) . . ?
Zr11 O6H Zr12 100.9(5) . . ?
Zr8 O6H H6H 115.8 . . ?
Zr11 O6H H6H 115.8 . . ?
Zr12 O6H H6H 115.8 . . ?
Zr7 O11W H11A 123.1 . . ?
Zr7 O11W H11B 122.5 . . ?
H11A O11W H11B 105.6 . . ?
Zr11 O13W H13E 130.1 . . ?
Zr11 O13W H13F 129.7 . . ?
H13E O13W H13F 99.5 . . ?
C61 O68 Zr3 134.2(12) . . ?
C151 O158 Zr8 134.7(12) . . ?
C151 O159 Zr12 132.0(12) . . ?
Zr11 O7H Zr7 104.2(4) . . ?
Zr11 O7H Zr10 100.4(5) . . ?
Zr7 O7H Zr10 100.0(4) . . ?
Zr11 O7H H7H 116.6 . . ?
Zr7 O7H H7H 116.6 . . ?
Zr10 O7H H7H 116.6 . . ?
Zr11 O12W H12A 133.6 . . ?
Zr11 O12W H12B 123.2 . . ?
H12A O12W H12B 102.7 . . ?
C181 O189 Zr8 131.5(11) . . ?
Zr8 O14W H14C 128.3 . . ?
Zr8 O14W H14D 127.7 . . ?
H14C O14W H14D 101.2 . . ?
C111 O118 Zr9 133.2(12) . . ?
Zr1 O1W H1WA 120.2 . . ?
Zr1 O1W H1WB 127.6 . . ?
H1WA O1W H1WB 104.7 . . ?
C161 O168 Zr12 130.3(11) . . ?
Zr5 O3W H3WA 128.0 . . ?
Zr5 O3W H3WB 128.6 . . ?
H3WA O3W H3WB 103.4 . . ?
Zr9 O9W H9WA 114.7 . . ?
Zr9 O9W H9WB 130.5 . . ?
H9WA O9W H9WB 105.0 . . ?
C51 O58 Zr4 131.7(11) . . ?
Zr2 O5W H5WA 133.4 . . ?
Zr2 O5W H5WB 125.3 . . ?
H5WA O5W H5WB 101.2 . . ?
C31 O39 Zr6 131.6(12) . . ?
Zr9 O5H Zr7 104.0(4) . . ?
Zr9 O5H Zr12 100.7(5) . . ?
Zr7 O5H Zr12 101.1(4) . . ?
Zr9 O5H H5H 116.3 . . ?
Zr7 O5H H5H 116.3 . . ?
Zr12 O5H H5H 116.3 . . ?
Zr9 O16W H16A 142.0 . . ?
Zr9 O16W H16B 112.9 . . ?
H16A O16W H16B 101.2 . . ?
C41 O49 Zr1 135.3(12) . . ?
H67A O67S H67B 103.6 . . ?
H28A O28S H28B 104.5 . . ?
C71 O78 Zr6 129.2(11) . . ?
Zr5 O2W H2WA 113.4 . . ?
Zr5 O2W H2WB 117.0 . . ?
H2WA O2W H2WB 103.4 . . ?
C81 O88 Zr5 134.6(12) . . ?
H20A O20S H20B 102.2 . . ?
Zr1 O8W H8WA 123.9 . . ?
Zr1 O8W H8WB 127.3 . . ?
H8WA O8W H8WB 103.3 . . ?
Zr7 O10W H10A 125.1 . . ?
Zr7 O10W H10B 120.8 . . ?
H10A O10W H10B 104.0 . . ?
Zr2 O4W H4WA 126.3 . . ?
Zr2 O4W H4WB 121.8 . . ?
H4WA O4W H4WB 100.7 . . ?
C112 N113 H11C 109.5 . . ?
C112 N113 H11D 109.5 . . ?
H11C N113 H11D 109.5 . . ?
C112 N113 H11E 109.5 . . ?
H11C N113 H11E 109.5 . . ?
H11D N113 H11E 109.5 . . ?
C121 O129 Zr11 133.9(12) . . ?
H38A O38S H38B 101.3 . . ?
H21A O21S H21B 103.6 . . ?
N23 C22 C21 113.2(14) . . ?
N23 C22 C24 111.3(15) . . ?
C21 C22 C24 107.5(14) . . ?
N23 C22 H22 108.2 . . ?
C21 C22 H22 108.2 . . ?
C24 C22 H22 108.2 . . ?
O59 C51 O58 129.2(17) . . ?
O59 C51 C52 119.2(16) . . ?
O58 C51 C52 111.4(15) . . ?
C182 N183 H18A 109.5 . . ?
C182 N183 H18B 109.5 . . ?
H18A N183 H18B 109.5 . . ?
C182 N183 H18C 109.5 . . ?
H18A N183 H18C 109.5 . . ?
H18B N183 H18C 109.5 . . ?
H57A O57S H57B 104.0 . . ?
C72D N73D C74D 107.6(16) . . ?
C72D N73D H73D 126.2 . . ?
C74D N73D H73D 126.2 . . ?
O188 C181 O189 128.7(17) . . ?
O188 C181 C182 118.8(16) . . ?
O189 C181 C182 112.5(17) . . ?
H41A O41S H41B 104.3 . . ?
C62 N63 H63A 109.5 . . ?
C62 N63 H63B 109.5 . . ?
H63A N63 H63B 109.5 . . ?
C62 N63 H63C 109.5 . . ?
H63A N63 H63C 109.5 . . ?
H63B N63 H63C 109.5 . . ?
O49 C41 O48 126.7(17) . . ?
O49 C41 C42 116.2(16) . . ?
O48 C41 C42 116.5(15) . . ?
O169 C161 O168 127.1(17) . . ?
O169 C161 C162 115.6(16) . . ?
O168 C161 C162 117.1(15) . . ?
H62A O62S H62B 103.9 . . ?
C62I N63I C64I 108.0(16) . . ?
C62I N63I H63I 126.0 . . ?
C64I N63I H63I 126.0 . . ?
H17G O17S H17H 101.8 . . ?
C82D C81D C89D 106.1(16) . . ?
C82D C81D C84 127.6(17) . . ?
C89D C81D C84 126.2(18) . . ?
H36A O36S H36B 104.0 . . ?
H15J O15S H15K 101.9 . . ?
C22 N23 H23A 109.5 . . ?
C22 N23 H23B 109.5 . . ?
H23A N23 H23B 109.5 . . ?
C22 N23 H23C 109.5 . . ?
H23A N23 H23C 109.5 . . ?
H23B N23 H23C 109.5 . . ?
C41D C44 C42 114.0(16) . . ?
C41D C44 H44A 108.8 . . ?
C42 C44 H44A 108.8 . . ?
C41D C44 H44B 108.8 . . ?
C42 C44 H44B 108.8 . . ?
H44A C44 H44B 107.6 . . ?
C132 N133 H13G 109.5 . . ?
C132 N133 H13H 109.5 . . ?
H13G N133 H13H 109.5 . . ?
C132 N133 H13I 109.5 . . ?
H13G N133 H13I 109.5 . . ?
H13H N133 H13I 109.5 . . ?
O179 C171 O178 125.5(16) . . ?
O179 C171 C172 116.4(15) . . ?
O178 C171 C172 118.0(15) . . ?
C82 N83 H83A 109.5 . . ?
C82 N83 H83B 109.5 . . ?
H83A N83 H83B 109.5 . . ?
C82 N83 H83C 109.5 . . ?
H83A N83 H83C 109.5 . . ?
H83B N83 H83C 109.5 . . ?
O158 C151 O159 125.1(17) . . ?
O158 C151 C152 117.2(17) . . ?
O159 C151 C152 117.5(16) . . ?
C84 C82 N83 111.4(14) . . ?
C84 C82 C81 114.4(15) . . ?
N83 C82 C81 108.6(14) . . ?
C84 C82 H82 107.4 . . ?
N83 C82 H82 107.4 . . ?
C81 C82 H82 107.4 . . ?
C162 N163 H16C 109.5 . . ?
C162 N163 H16E 109.5 . . ?
H16C N163 H16E 109.5 . . ?
C162 N163 H16F 109.5 . . ?
H16C N163 H16F 109.5 . . ?
H16E N163 H16F 109.5 . . ?
O69 C61 O68 126.7(16) . . ?
O69 C61 C62 115.3(15) . . ?
O68 C61 C62 118.0(16) . . ?
O78 C71 O79 122.1(16) . . ?
O78 C71 C72 118.8(15) . . ?
O79 C71 C72 119.1(15) . . ?
C12 N13 H13A 109.5 . . ?
C12 N13 H13B 109.5 . . ?
H13A N13 H13B 109.5 . . ?
C12 N13 H13C 109.5 . . ?
H13A N13 H13C 109.5 . . ?
H13B N13 H13C 109.5 . . ?
C152 N153 H15C 109.5 . . ?
C152 N153 H15E 109.5 . . ?
H15C N153 H15E 109.5 . . ?
C152 N153 H15F 109.5 . . ?
H15C N153 H15F 109.5 . . ?
H15E N153 H15F 109.5 . . ?
O39 C31 O38 130.2(17) . . ?
O39 C31 C32 114.7(16) . . ?
O38 C31 C32 115.0(16) . . ?
C28D C29D C24D 119.6(18) . . ?
C28D C29D C21D 133.8(18) . . ?
C24D C29D C21D 106.5(16) . . ?
N153 C152 C151 109.6(14) . . ?
N153 C152 C154 111.1(15) . . ?
C151 C152 C154 113.1(16) . . ?
N153 C152 H152 107.6 . . ?
C151 C152 H152 107.6 . . ?
C154 C152 H152 107.6 . . ?
C34I N33I C32I 110.6(16) . . ?
C34I N33I H33I 124.7 . . ?
C32I N33I H33I 124.7 . . ?
C72 N73 H73A 109.5 . . ?
C72 N73 H73B 109.5 . . ?
H73A N73 H73B 109.5 . . ?
C72 N73 H73C 109.5 . . ?
H73A N73 H73C 109.5 . . ?
H73B N73 H73C 109.5 . . ?
C72D C71D C79D 106.2(18) . . ?
C72D C71D C74 129.0(19) . . ?
C79D C71D C74 124.7(17) . . ?
N53I C54I C59I 110.4(18) . . ?
N53I C54I C55I 133(2) . . ?
C59I C54I C55I 117(2) . . ?
O19 C11 O18 128.1(16) . . ?
O19 C11 C12 115.4(15) . . ?
O18 C11 C12 116.4(15) . . ?
N123 C122 C124 115.9(17) . . ?
N123 C122 C121 105.7(14) . . ?
C124 C122 C121 110.5(15) . . ?
N123 C122 H122 108.2 . . ?
C124 C122 H122 108.2 . . ?
C121 C122 H122 108.2 . . ?
C42I N43I C44I 108.1(18) . . ?
C42I N43I H43I 126.0 . . ?
C44I N43I H43I 126.0 . . ?
O148 C141 O149 126.2(18) . . ?
O148 C141 C142 121.0(17) . . ?
O149 C141 C142 112.4(17) . . ?
C52 N53 H53A 109.5 . . ?
C52 N53 H53B 109.5 . . ?
H53A N53 H53B 109.5 . . ?
C52 N53 H53C 109.5 . . ?
H53A N53 H53C 109.5 . . ?
H53B N53 H53C 109.5 . . ?
C172 N173 H17A 109.5 . . ?
C172 N173 H17B 109.5 . . ?
H17A N173 H17B 109.5 . . ?
C172 N173 H17C 109.5 . . ?
H17A N173 H17C 109.5 . . ?
H17B N173 H17C 109.5 . . ?
N43 C42 C41 108.7(14) . . ?
N43 C42 C44 109.5(14) . . ?
C41 C42 C44 108.9(15) . . ?
N43 C42 H42 109.9 . . ?
C41 C42 H42 109.9 . . ?
C44 C42 H42 109.9 . . ?
C42 N43 H43A 109.5 . . ?
C42 N43 H43B 109.5 . . ?
H43A N43 H43B 109.5 . . ?
C42 N43 H43C 109.5 . . ?
H43A N43 H43C 109.5 . . ?
H43B N43 H43C 109.5 . . ?
N13 C12 C14 111.4(15) . . ?
N13 C12 C11 108.9(13) . . ?
C14 C12 C11 107.7(14) . . ?
N13 C12 H12 109.6 . . ?
C14 C12 H12 109.6 . . ?
C11 C12 H12 109.6 . . ?
C62D N63D C64D 106.9(15) . . ?
C62D N63D H63D 126.6 . . ?
C64D N63D H63D 126.6 . . ?
C24D N23D C22D 109.1(16) . . ?
C24D N23D H23D 125.5 . . ?
C22D N23D H23D 125.5 . . ?
C32 N33 H33A 109.5 . . ?
C32 N33 H33B 109.5 . . ?
H33A N33 H33B 109.5 . . ?
C32 N33 H33C 109.5 . . ?
H33A N33 H33C 109.5 . . ?
H33B N33 H33C 109.5 . . ?
C24I C29I C21I 107.6(18) . . ?
C24I C29I C28I 118(2) . . ?
C21I C29I C28I 134(2) . . ?
N163 C162 C161 110.3(15) . . ?
N163 C162 C164 112.1(15) . . ?
C161 C162 C164 113.0(16) . . ?
N163 C162 H162 107.0 . . ?
C161 C162 H162 107.0 . . ?
C164 C162 H162 107.0 . . ?
C24I N23I C22I 111.3(17) . . ?
C24I N23I H23I 124.4 . . ?
C22I N23I H23I 124.4 . . ?
C54D N53D C52D 108.6(17) . . ?
C54D N53D H53D 125.7 . . ?
C52D N53D H53D 125.7 . . ?
C81D C84 C82 114.3(16) . . ?
C81D C84 H84A 108.7 . . ?
C82 C84 H84A 108.7 . . ?
C81D C84 H84B 108.7 . . ?
C82 C84 H84B 108.7 . . ?
H84A C84 H84B 107.6 . . ?
C42I C41I C144 131.8(19) . . ?
C42I C41I C49I 102.1(18) . . ?
C144 C41I C49I 126.0(19) . . ?
O119 C111 O118 127.5(17) . . ?
O119 C111 C112 114.6(16) . . ?
O118 C111 C112 117.8(17) . . ?
C52D C51D C59D 107.6(17) . . ?
C52D C51D C54 126.0(19) . . ?
C59D C51D C54 126.4(18) . . ?
N63 C62 C64 113.5(14) . . ?
N63 C62 C61 108.4(14) . . ?
C64 C62 C61 114.5(15) . . ?
N63 C62 H62 106.6 . . ?
C64 C62 H62 106.6 . . ?
C61 C62 H62 106.6 . . ?
C32I C31I C39I 105.8(16) . . ?
C32I C31I C134 125.4(17) . . ?
C39I C31I C134 128.7(17) . . ?
N113 C112 C111 109.8(14) . . ?
N113 C112 C114 109.6(15) . . ?
C111 C112 C114 109.3(14) . . ?
N113 C112 H112 109.4 . . ?
C111 C112 H112 109.4 . . ?
C114 C112 H112 109.4 . . ?
H22A O22S H22B 101.7 . . ?
C122 N123 H12C 109.5 . . ?
C122 N123 H12E 109.5 . . ?
H12C N123 H12E 109.5 . . ?
C122 N123 H12F 109.5 . . ?
H12C N123 H12F 109.5 . . ?
H12E N123 H12F 109.5 . . ?
C51D C52D N53D 110.4(19) . . ?
C51D C52D H52D 124.8 . . ?
N53D C52D H52D 124.8 . . ?
C58D C59D C54D 118.7(17) . . ?
C58D C59D C51D 136.5(18) . . ?
C54D C59D C51D 104.8(17) . . ?
C32D N33D C34D 111.0(18) . . ?
C32D N33D H33D 124.5 . . ?
C34D N33D H33D 124.5 . . ?
H40A O40S H40B 105.4 . . ?
O138 C131 O139 127.7(16) . . ?
O138 C131 C132 117.8(16) . . ?
O139 C131 C132 114.6(15) . . ?
C88I C89I C81I 136.7(18) . . ?
C88I C89I C84I 116.9(18) . . ?
C81I C89I C84I 106.3(17) . . ?
N133 C132 C134 111.4(15) . . ?
N133 C132 C131 107.7(14) . . ?
C134 C132 C131 110.0(15) . . ?
N133 C132 H132 109.2 . . ?
C134 C132 H132 109.2 . . ?
C131 C132 H132 109.2 . . ?
N63D C64D C69D 110.4(17) . . ?
N63D C64D C65D 129.8(18) . . ?
C69D C64D C65D 119.6(19) . . ?
C82D N83D C84D 107.9(17) . . ?
C82D N83D H83D 126.1 . . ?
C84D N83D H83D 126.1 . . ?
N63I C62I C61I 112.6(18) . . ?
N63I C62I H62I 123.7 . . ?
C61I C62I H62I 123.7 . . ?
C142 N143 H14E 109.5 . . ?
C142 N143 H14F 109.5 . . ?
H14E N143 H14F 109.5 . . ?
C142 N143 H14G 109.5 . . ?
H14E N143 H14G 109.5 . . ?
H14F N143 H14G 109.5 . . ?
N183 C182 C184 113.8(15) . . ?
N183 C182 C181 113.1(15) . . ?
C184 C182 C181 108.2(15) . . ?
N183 C182 H182 107.1 . . ?
C184 C182 H182 107.1 . . ?
C181 C182 H182 107.1 . . ?
C27D C28D C29D 118(2) . . ?
C27D C28D H28D 121.0 . . ?
C29D C28D H28D 121.0 . . ?
C51D C54 C52 117.5(16) . . ?
C51D C54 H54A 107.9 . . ?
C52 C54 H54A 107.9 . . ?
C51D C54 H54B 107.9 . . ?
C52 C54 H54B 107.9 . . ?
H54A C54 H54B 107.2 . . ?
C89D C84D N83D 107.3(16) . . ?
C89D C84D C85D 122(2) . . ?
N83D C84D C85D 131.1(19) . . ?
C56D C55D C54D 117.9(19) . . ?
C56D C55D H55D 121.0 . . ?
C54D C55D H55D 121.0 . . ?
C21D C24 C22 112.8(15) . . ?
C21D C24 H24A 109.0 . . ?
C22 C24 H24A 109.0 . . ?
C21D C24 H24B 109.0 . . ?
C22 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?
C74I N73I C72I 110.6(17) . . ?
C74I N73I H73I 124.7 . . ?
C72I N73I H73I 124.7 . . ?
N23I C24I C29I 106.8(18) . . ?
N23I C24I C25I 132.5(19) . . ?
C29I C24I C25I 120.7(19) . . ?
C57D C58D C59D 120.5(19) . . ?
C57D C58D H58D 119.7 . . ?
C59D C58D H58D 119.7 . . ?
C31D C34 C32 109.0(17) . . ?
C31D C34 H34A 109.9 . . ?
C32 C34 H34A 109.9 . . ?
C31D C34 H34B 109.9 . . ?
C32 C34 H34B 109.9 . . ?
H34A C34 H34B 108.3 . . ?
C122 C124 C21I 114.6(16) . . ?
C122 C124 H12G 108.6 . . ?
C21I C124 H12G 108.6 . . ?
C122 C124 H12H 108.6 . . ?
C21I C124 H12H 108.6 . . ?
H12G C124 H12H 107.6 . . ?
C26I C27I C28I 121(2) . . ?
C26I C27I H27I 119.7 . . ?
C28I C27I H27I 119.7 . . ?
C12D N13D C14D 107.6(17) . . ?
C12D N13D H13D 126.2 . . ?
C14D N13D H13D 126.2 . . ?
C54I N53I C52I 110.5(18) . . ?
C54I N53I H53I 124.8 . . ?
C52I N53I H53I 124.8 . . ?
C51I C154 C152 111.3(17) . . ?
C51I C154 H15G 109.4 . . ?
C152 C154 H15G 109.4 . . ?
C51I C154 H15H 109.4 . . ?
C152 C154 H15H 109.4 . . ?
H15G C154 H15H 108.0 . . ?
C71 C72 N73 108.3(13) . . ?
C71 C72 C74 116.6(15) . . ?
N73 C72 C74 110.8(15) . . ?
C71 C72 H72 106.9 . . ?
N73 C72 H72 106.9 . . ?
C74 C72 H72 106.9 . . ?
N53I C52I C51I 107.8(19) . . ?
N53I C52I H52I 126.1 . . ?
C51I C52I H52I 126.1 . . ?
H55A O55S H55B 102.7 . . ?
C38D C39D C31D 137.9(19) . . ?
C38D C39D C34D 116.7(18) . . ?
C31D C39D C34D 105.4(17) . . ?
C171 C172 N173 109.1(13) . . ?
C171 C172 C174 112.4(14) . . ?
N173 C172 C174 109.7(15) . . ?
C171 C172 H172 108.5 . . ?
N173 C172 H172 108.5 . . ?
C174 C172 H172 108.5 . . ?
C11I C114 C112 111.8(14) . . ?
C11I C114 H11F 109.2 . . ?
C112 C114 H11F 109.2 . . ?
C11I C114 H11G 109.2 . . ?
C112 C114 H11G 109.2 . . ?
H11F C114 H11G 107.9 . . ?
C85D C86D C87D 119(2) . . ?
C85D C86D H86D 120.3 . . ?
C87D C86D H86D 120.3 . . ?
C22I C21I C29I 108.4(18) . . ?
C22I C21I C124 131.5(18) . . ?
C29I C21I C124 120.1(17) . . ?
N33I C34I C35I 131.0(18) . . ?
N33I C34I C39I 107.9(16) . . ?
C35I C34I C39I 121.1(18) . . ?
C89I C81I C82I 110.1(17) . . ?
C89I C81I C184 124.1(17) . . ?
C82I C81I C184 125.6(18) . . ?
N143 C142 C141 111.7(16) . . ?
N143 C142 C144 112.7(16) . . ?
C141 C142 C144 113.7(17) . . ?
N143 C142 H142 106.0 . . ?
C141 C142 H142 106.0 . . ?
C144 C142 H142 106.0 . . ?
O88 C81 O89 126.2(15) . . ?
O88 C81 C82 117.9(16) . . ?
O89 C81 C82 115.9(15) . . ?
N33 C32 C31 110.5(14) . . ?
N33 C32 C34 111.1(17) . . ?
C31 C32 C34 112.1(16) . . ?
N33 C32 H32 107.7 . . ?
C31 C32 H32 107.7 . . ?
C34 C32 H32 107.7 . . ?
O28 C21 O29 128.8(17) . . ?
O28 C21 C22 118.3(16) . . ?
O29 C21 C22 112.9(15) . . ?
C11D C14 C12 115.7(16) . . ?
C11D C14 H14A 108.4 . . ?
C12 C14 H14A 108.4 . . ?
C11D C14 H14B 108.4 . . ?
C12 C14 H14B 108.4 . . ?
H14A C14 H14B 107.4 . . ?
C52I C51I C154 125(2) . . ?
C52I C51I C59I 106.0(17) . . ?
C154 C51I C59I 128.9(18) . . ?
C14D C15D C16D 119(2) . . ?
C14D C15D H15D 120.4 . . ?
C16D C15D H15D 120.4 . . ?
C66D C65D C64D 118.9(19) . . ?
C66D C65D H65D 120.5 . . ?
C64D C65D H65D 120.5 . . ?
N53 C52 C54 110.5(15) . . ?
N53 C52 C51 112.8(14) . . ?
C54 C52 C51 110.1(14) . . ?
N53 C52 H52 107.8 . . ?
C54 C52 H52 107.8 . . ?
C51 C52 H52 107.8 . . ?
C68D C69D C64D 120.7(18) . . ?
C68D C69D C61D 135.0(18) . . ?
C64D C69D C61D 104.0(16) . . ?
C78D C79D C74D 117.4(17) . . ?
C78D C79D C71D 135.5(18) . . ?
C74D C79D C71D 106.9(17) . . ?
N13I C12I C11I 109.9(19) . . ?
N13I C12I H12I 125.1 . . ?
C11I C12I H12I 125.1 . . ?
C22D C21D C29D 105.0(16) . . ?
C22D C21D C24 129.7(18) . . ?
C29D C21D C24 125.3(16) . . ?
C42D N43D C44D 110.0(18) . . ?
C42D N43D H43D 125.0 . . ?
C44D N43D H43D 125.0 . . ?
N33I C32I C31I 109.3(17) . . ?
N33I C32I H32I 125.4 . . ?
C31I C32I H32I 125.4 . . ?
C15I C14I N13I 130(2) . . ?
C15I C14I C19I 125(2) . . ?
N13I C14I C19I 104.9(17) . . ?
N33D C32D C31D 110.8(19) . . ?
N33D C32D H32D 124.6 . . ?
C31D C32D H32D 124.6 . . ?
C79I C71I C72I 109.7(18) . . ?
C79I C71I C174 125.2(19) . . ?
C72I C71I C174 125(2) . . ?
H42A O42S H42B 104.2 . . ?
C61I C164 C162 113.2(16) . . ?
C61I C164 H16G 108.9 . . ?
C162 C164 H16G 108.9 . . ?
C61I C164 H16H 108.9 . . ?
C162 C164 H16H 108.9 . . ?
H16G C164 H16H 107.7 . . ?
C41I C144 C142 118.3(17) . . ?
C41I C144 H14H 107.7 . . ?
C142 C144 H14H 107.7 . . ?
C41I C144 H14I 107.7 . . ?
C142 C144 H14I 107.7 . . ?
H14H C144 H14I 107.1 . . ?
C31I C134 C132 112.7(15) . . ?
C31I C134 H13J 109.1 . . ?
C132 C134 H13J 109.1 . . ?
C31I C134 H13K 109.1 . . ?
C132 C134 H13K 109.1 . . ?
H13J C134 H13K 107.8 . . ?
N23D C22D C21D 110.9(18) . . ?
N23D C22D H22D 124.5 . . ?
C21D C22D H22D 124.5 . . ?
C62I C61I C69I 107.3(18) . . ?
C62I C61I C164 126.9(18) . . ?
C69I C61I C164 125.7(17) . . ?
C58I C59I C54I 122(2) . . ?
C58I C59I C51I 132.7(19) . . ?
C54I C59I C51I 105.2(17) . . ?
C62D C61D C69D 108.8(16) . . ?
C62D C61D C64 123.2(17) . . ?
C69D C61D C64 127.7(17) . . ?
C38I C37I C36I 119.7(19) . . ?
C38I C37I H37I 120.1 . . ?
C36I C37I H37I 120.1 . . ?
N53D C54D C55D 131.1(19) . . ?
N53D C54D C59D 108.6(17) . . ?
C55D C54D C59D 120.2(18) . . ?
C84D C89D C88D 119.3(18) . . ?
C84D C89D C81D 108.9(19) . . ?
C88D C89D C81D 131.7(19) . . ?
H54C O54S H54D 103.8 . . ?
C65I C64I C69I 125.5(19) . . ?
C65I C64I N63I 129.6(19) . . ?
C69I C64I N63I 104.6(16) . . ?
C182 C184 C81I 110.4(15) . . ?
C182 C184 H18E 109.6 . . ?
C81I C184 H18E 109.6 . . ?
C182 C184 H18F 109.6 . . ?
C81I C184 H18F 109.6 . . ?
H18E C184 H18F 108.1 . . ?
C12I N13I C14I 110.2(17) . . ?
C12I N13I H13L 124.9 . . ?
C14I N13I H13L 124.9 . . ?
C18D C19D C14D 123.9(19) . . ?
C18D C19D C11D 129.8(18) . . ?
C14D C19D C11D 106.3(18) . . ?
C87I C88I C89I 121(2) . . ?
C87I C88I H88I 119.3 . . ?
C89I C88I H88I 119.3 . . ?
C12D C11D C19D 104.6(16) . . ?
C12D C11D C14 127.1(19) . . ?
C19D C11D C14 128.3(19) . . ?
C67I C68I C69I 118(2) . . ?
C67I C68I H68I 120.9 . . ?
C69I C68I H68I 120.9 . . ?
N23D C24D C29D 108.4(17) . . ?
N23D C24D C25D 131.2(18) . . ?
C29D C24D C25D 120.4(18) . . ?
H23E O23S H23F 102.7 . . ?
C61D C62D N63D 109.7(17) . . ?
C61D C62D H62D 125.1 . . ?
N63D C62D H62D 125.1 . . ?
C42D C41D C49D 106.2(19) . . ?
C42D C41D C44 126(2) . . ?
C49D C41D C44 127.4(18) . . ?
C12I C11I C19I 104.6(17) . . ?
C12I C11I C114 123.4(18) . . ?
C19I C11I C114 132.0(19) . . ?
C79D C78D C77D 119.9(19) . . ?
C79D C78D H78D 120.0 . . ?
C77D C78D H78D 120.0 . . ?
C71I C174 C172 110.1(15) . . ?
C71I C174 H17E 109.6 . . ?
C172 C174 H17E 109.6 . . ?
C71I C174 H17F 109.6 . . ?
C172 C174 H17F 109.6 . . ?
H17E C174 H17F 108.2 . . ?
C56I C55I C54I 122(2) . . ?
C56I C55I H55I 118.9 . . ?
C54I C55I H55I 118.9 . . ?
C44D C49D C48D 117(2) . . ?
C44D C49D C41D 109(2) . . ?
C48D C49D C41D 133(2) . . ?
N33D C34D C35D 134(2) . . ?
N33D C34D C39D 106.0(17) . . ?
C35D C34D C39D 120(2) . . ?
N13D C12D C11D 113(2) . . ?
N13D C12D H12D 123.6 . . ?
C11D C12D H12D 123.6 . . ?
C44I C49I C48I 119(2) . . ?
C44I C49I C41I 111(2) . . ?
C48I C49I C41I 130(2) . . ?
C38I C39I C34I 119.3(17) . . ?
C38I C39I C31I 134.3(17) . . ?
C34I C39I C31I 106.4(16) . . ?
C76D C75D C74D 118.9(19) . . ?
C76D C75D H75D 120.6 . . ?
C74D C75D H75D 120.6 . . ?
N73D C74D C79D 107.2(16) . . ?
N73D C74D C75D 130.8(17) . . ?
C79D C74D C75D 122.0(18) . . ?
C65D C66D C67D 119(2) . . ?
C65D C66D H66D 120.4 . . ?
C67D C66D H66D 120.4 . . ?
C45D C44D C49D 124(2) . . ?
C45D C44D N43D 130(2) . . ?
C49D C44D N43D 105(2) . . ?
N83D C82D C81D 109.8(18) . . ?
N83D C82D H82D 125.1 . . ?
C81D C82D H82D 125.1 . . ?
C25I C26I C27I 124(2) . . ?
C25I C26I H26I 118.0 . . ?
C27I C26I H26I 118.0 . . ?
O129 C121 O128 129.0(18) . . ?
O129 C121 C122 119.4(17) . . ?
O128 C121 C122 111.5(16) . . ?
C67D C68D C69D 119(2) . . ?
C67D C68D H68D 120.3 . . ?
C69D C68D H68D 120.3 . . ?
C86D C87D C88D 122(2) . . ?
C86D C87D H87D 119.0 . . ?
C88D C87D H87D 119.0 . . ?
C27I C28I C29I 118(2) . . ?
C27I C28I H28I 121.1 . . ?
C29I C28I H28I 121.1 . . ?
C85I C84I N83I 134(2) . . ?
C85I C84I C89I 121(2) . . ?
N83I C84I C89I 104.8(17) . . ?
C32D C31D C39D 106.6(16) . . ?
C32D C31D C34 130.4(19) . . ?
C39D C31D C34 123.0(18) . . ?
C71D C74 C72 114.7(16) . . ?
C71D C74 H74A 108.6 . . ?
C72 C74 H74A 108.6 . . ?
C71D C74 H74B 108.6 . . ?
C72 C74 H74B 108.6 . . ?
H74A C74 H74B 107.6 . . ?
C64I C69I C61I 107.4(17) . . ?
C64I C69I C68I 116.3(17) . . ?
C61I C69I C68I 136.3(19) . . ?
C76D C77D C78D 119(2) . . ?
C76D C77D H77D 120.5 . . ?
C78D C77D H77D 120.5 . . ?
C36I C35I C34I 118.8(18) . . ?
C36I C35I H35I 120.6 . . ?
C34I C35I H35I 120.6 . . ?
N73I C72I C71I 106.9(19) . . ?
N73I C72I H72I 126.6 . . ?
C71I C72I H72I 126.6 . . ?
C55D C56D C57D 123(2) . . ?
C55D C56D H56D 118.6 . . ?
C57D C56D H56D 118.6 . . ?
C68I C67I C66I 121(2) . . ?
C68I C67I H67I 119.4 . . ?
C66I C67I H67I 119.4 . . ?
C14I C19I C11I 110.3(19) . . ?
C14I C19I C18I 117.9(19) . . ?
C11I C19I C18I 131.8(19) . . ?
C37I C38I C39I 120.1(18) . . ?
C37I C38I H38I 119.9 . . ?
C39I C38I H38I 119.9 . . ?
C26D C25D C24D 118(2) . . ?
C26D C25D H25D 121.0 . . ?
C24D C25D H25D 121.0 . . ?
C66I C65I C64I 118(2) . . ?
C66I C65I H65I 121.0 . . ?
C64I C65I H65I 121.0 . . ?
C65I C66I C67I 121(2) . . ?
C65I C66I H66I 119.6 . . ?
C67I C66I H66I 119.6 . . ?
C86D C85D C84D 121(2) . . ?
C86D C85D H85D 119.6 . . ?
C84D C85D H85D 119.6 . . ?
C19D C18D C17D 115.8(19) . . ?
C19D C18D H18D 122.1 . . ?
C17D C18D H18D 122.1 . . ?
C58D C57D C56D 120(2) . . ?
C58D C57D H57D 120.0 . . ?
C56D C57D H57D 120.0 . . ?
C75D C76D C77D 123(2) . . ?
C75D C76D H76D 118.6 . . ?
C77D C76D H76D 118.6 . . ?
C62 C64 C61D 115.1(16) . . ?
C62 C64 H64A 108.5 . . ?
C61D C64 H64A 108.5 . . ?
C62 C64 H64B 108.5 . . ?
C61D C64 H64B 108.5 . . ?
H64A C64 H64B 107.5 . . ?
C49I C44I C45I 122(2) . . ?
C49I C44I N43I 107.3(19) . . ?
C45I C44I N43I 130(2) . . ?
C14I C15I C16I 116(2) . . ?
C14I C15I H15I 121.9 . . ?
C16I C15I H15I 121.9 . . ?
C47D C48D C49D 118(2) . . ?
C47D C48D H48D 120.8 . . ?
C49D C48D H48D 120.8 . . ?
C58I C57I C56I 123(2) . . ?
C58I C57I H57I 118.4 . . ?
C56I C57I H57I 118.4 . . ?
C17I C18I C19I 117(2) . . ?
C17I C18I H18I 121.4 . . ?
C19I C18I H18I 121.4 . . ?
C44D C45D C46D 117(2) . . ?
C44D C45D H45D 121.6 . . ?
C46D C45D H45D 121.6 . . ?
C26I C25I C24I 118(2) . . ?
C26I C25I H25I 120.8 . . ?
C24I C25I H25I 120.8 . . ?
C71D C72D N73D 112.0(19) . . ?
C71D C72D H72D 124.0 . . ?
N73D C72D H72D 124.0 . . ?
N13D C14D C15D 130(2) . . ?
N13D C14D C19D 108.6(18) . . ?
C15D C14D C19D 121(2) . . ?
C84I C85I C86I 120(2) . . ?
C84I C85I H85I 120.1 . . ?
C86I C85I H85I 120.1 . . ?
C84I N83I C82I 113.6(19) . . ?
C84I N83I H83I 123.2 . . ?
C82I N83I H83I 123.2 . . ?
C18I C17I C16I 124(2) . . ?
C18I C17I H17I 118.2 . . ?
C16I C17I H17I 118.2 . . ?
C18D C17D C16D 121(2) . . ?
C18D C17D H17D 119.7 . . ?
C16D C17D H17D 119.7 . . ?
C71I C79I C78I 137(2) . . ?
C71I C79I C74I 105.9(19) . . ?
C78I C79I C74I 118(2) . . ?
N43I C42I C41I 111.6(19) . . ?
N43I C42I H42I 124.2 . . ?
C41I C42I H42I 124.2 . . ?
C21I C22I N23I 105.8(18) . . ?
C21I C22I H22I 127.1 . . ?
N23I C22I H22I 127.1 . . ?
C85I C86I C87I 120(2) . . ?
C85I C86I H86I 120.1 . . ?
C87I C86I H86I 120.1 . . ?
N83I C82I C81I 105.0(19) . . ?
N83I C82I H82I 127.5 . . ?
C81I C82I H82I 127.5 . . ?
C77I C78I C79I 124(2) . . ?
C77I C78I H78I 118.2 . . ?
C79I C78I H78I 118.2 . . ?
C76I C75I C74I 117(2) . . ?
C76I C75I H75I 121.7 . . ?
C74I C75I H75I 121.7 . . ?
C44I C45I C46I 117(2) . . ?
C44I C45I H45I 121.6 . . ?
C46I C45I H45I 121.6 . . ?
C28D C27D C26D 123(2) . . ?
C28D C27D H27D 118.7 . . ?
C26D C27D H27D 118.7 . . ?
C35I C36I C37I 120.9(18) . . ?
C35I C36I H36I 119.5 . . ?
C37I C36I H36I 119.5 . . ?
C59I C58I C57I 118(2) . . ?
C59I C58I H58I 121.0 . . ?
C57I C58I H58I 121.0 . . ?
C37D C38D C39D 123(2) . . ?
C37D C38D H38D 118.6 . . ?
C39D C38D H38D 118.6 . . ?
C75I C76I C77I 125(2) . . ?
C75I C76I H76I 117.7 . . ?
C77I C76I H76I 117.7 . . ?
C38D C37D C36D 121(2) . . ?
C38D C37D H37D 119.4 . . ?
C36D C37D H37D 119.4 . . ?
N43D C42D C41D 109(2) . . ?
N43D C42D H42D 125.3 . . ?
C41D C42D H42D 125.3 . . ?
C88I C87I C86I 120(2) . . ?
C88I C87I H87I 119.8 . . ?
C86I C87I H87I 119.8 . . ?
C15D C16D C17D 120(2) . . ?
C15D C16D H16D 120.2 . . ?
C17D C16D H16D 120.2 . . ?
C37D C36D C35D 120(2) . . ?
C37D C36D H36D 119.9 . . ?
C35D C36D H36D 119.9 . . ?
C47I C46I C45I 120(2) . . ?
C47I C46I H46I 120.1 . . ?
C45I C46I H46I 120.1 . . ?
C89D C88D C87D 117(2) . . ?
C89D C88D H88D 121.6 . . ?
C87D C88D H88D 121.6 . . ?
C68D C67D C66D 122(2) . . ?
C68D C67D H67D 119.0 . . ?
C66D C67D H67D 119.0 . . ?
C47I C48I C49I 121(3) . . ?
C47I C48I H48I 119.7 . . ?
C49I C48I H48I 119.7 . . ?
C17I C16I C15I 120(2) . . ?
C17I C16I H16I 120.1 . . ?
C15I C16I H16I 120.1 . . ?
N73I C74I C75I 132(2) . . ?
N73I C74I C79I 106.8(17) . . ?
C75I C74I C79I 121(2) . . ?
C34D C35D C36D 119(2) . . ?
C34D C35D H35D 120.4 . . ?
C36D C35D H35D 120.4 . . ?
C25D C26D C27D 121(2) . . ?
C25D C26D H26D 119.3 . . ?
C27D C26D H26D 119.3 . . ?
C48I C47I C46I 121(3) . . ?
C48I C47I H47I 119.3 . . ?
C46I C47I H47I 119.3 . . ?
C55I C56I C57I 117(2) . . ?
C55I C56I H56I 121.3 . . ?
C57I C56I H56I 121.3 . . ?
C46D C47D C48D 123(3) . . ?
C46D C47D H47D 118.5 . . ?
C48D C47D H47D 118.5 . . ?
C78I C77I C76I 116(3) . . ?
C78I C77I H77I 121.8 . . ?
C76I C77I H77I 121.8 . . ?
H37A O37S H37B 101.5 . . ?
C47D C46D C45D 120(2) . . ?
C47D C46D H46D 120.0 . . ?
C45D C46D H46D 120.0 . . ?
H10C O10 H10D 105.3 . . ?

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 O59 C51 O58 -6(3) . . . . ?
Zr3 O59 C51 C52 169.9(11) . . . . ?
Zr4 O58 C51 O59 11(3) . . . . ?
Zr4 O58 C51 C52 -165.0(11) . . . . ?
Zr10 O188 C181 O189 11(3) . . . . ?
Zr10 O188 C181 C182 -169.2(12) . . . . ?
Zr8 O189 C181 O188 -4(3) . . . . ?
Zr8 O189 C181 C182 176.1(11) . . . . ?
Zr1 O49 C41 O48 -4(3) . . . . ?
Zr1 O49 C41 C42 -174.5(11) . . . . ?
Zr6 O48 C41 O49 -10(3) . . . . ?
Zr6 O48 C41 C42 160.5(12) . . . . ?
Zr7 O169 C161 O168 1(3) . . . . ?
Zr7 O169 C161 C162 -174.9(11) . . . . ?
Zr12 O168 C161 O169 8(3) . . . . ?
Zr12 O168 C161 C162 -175.9(11) . . . . ?
Zr10 O179 C171 O178 10(3) . . . . ?
Zr10 O179 C171 C172 -168.9(11) . . . . ?
Zr7 O178 C171 O179 0(3) . . . . ?
Zr7 O178 C171 C172 179.6(11) . . . . ?
Zr8 O158 C151 O159 -7(3) . . . . ?
Zr8 O158 C151 C152 178.0(11) . . . . ?
Zr12 O159 C151 O158 12(3) . . . . ?
Zr12 O159 C151 C152 -172.3(11) . . . . ?
Zr6 O69 C61 O68 5(3) . . . . ?
Zr6 O69 C61 C62 -172.8(10) . . . . ?
Zr3 O68 C61 O69 -3(3) . . . . ?
Zr3 O68 C61 C62 174.5(11) . . . . ?
Zr6 O78 C71 O79 19(3) . . . . ?
Zr6 O78 C71 C72 -161.6(12) . . . . ?
Zr5 O79 C71 O78 -10(3) . . . . ?
Zr5 O79 C71 C72 170.5(12) . . . . ?
Zr6 O39 C31 O38 -5(3) . . . . ?
Zr6 O39 C31 C32 179.1(11) . . . . ?
Zr2 O38 C31 O39 -2(3) . . . . ?
Zr2 O38 C31 C32 173.8(11) . . . . ?
O158 C151 C152 N153 3(2) . . . . ?
O159 C151 C152 N153 -172.8(16) . . . . ?
O158 C151 C152 C154 127.5(19) . . . . ?
O159 C151 C152 C154 -48(2) . . . . ?
Zr4 O19 C11 O18 -19(3) . . . . ?
Zr4 O19 C11 C12 158.2(11) . . . . ?
Zr1 O18 C11 O19 5(3) . . . . ?
Zr1 O18 C11 C12 -172.9(11) . . . . ?
Zr10 O148 C141 O149 -6(3) . . . . ?
Zr10 O148 C141 C142 -177.9(12) . . . . ?
Zr9 O149 C141 O148 -9(3) . . . . ?
Zr9 O149 C141 C142 163.6(12) . . . . ?
O49 C41 C42 N43 -11(2) . . . . ?
O48 C41 C42 N43 176.8(16) . . . . ?
O49 C41 C42 C44 107.7(18) . . . . ?
O48 C41 C42 C44 -64(2) . . . . ?
C41D C44 C42 N43 -55(2) . . . . ?
C41D C44 C42 C41 -173.6(16) . . . . ?
O19 C11 C12 N13 175.6(15) . . . . ?
O18 C11 C12 N13 -6(2) . . . . ?
O19 C11 C12 C14 -64(2) . . . . ?
O18 C11 C12 C14 114.4(18) . . . . ?
O169 C161 C162 N163 -9(2) . . . . ?
O168 C161 C162 N163 174.8(16) . . . . ?
O169 C161 C162 C164 117.8(18) . . . . ?
O168 C161 C162 C164 -59(2) . . . . ?
C82D C81D C84 C82 -27(3) . . . . ?
C89D C81D C84 C82 149.5(18) . . . . ?
N83 C82 C84 C81D -64(2) . . . . ?
C81 C82 C84 C81D 172.3(15) . . . . ?
Zr12 O119 C111 O118 -21(3) . . . . ?
Zr12 O119 C111 C112 154.6(11) . . . . ?
Zr9 O118 C111 O119 8(3) . . . . ?
Zr9 O118 C111 C112 -167.6(11) . . . . ?
O69 C61 C62 N63 -156.1(16) . . . . ?
O68 C61 C62 N63 26(2) . . . . ?
O69 C61 C62 C64 -28(2) . . . . ?
O68 C61 C62 C64 153.9(17) . . . . ?
O119 C111 C112 N113 174.0(15) . . . . ?
O118 C111 C112 N113 -10(2) . . . . ?
O119 C111 C112 C114 -66(2) . . . . ?
O118 C111 C112 C114 110.4(19) . . . . ?
C59D C51D C52D N53D -2(2) . . . . ?
C54 C51D C52D N53D 179.1(18) . . . . ?
C54D N53D C52D C51D 2(2) . . . . ?
C52D C51D C59D C58D 179(2) . . . . ?
C54 C51D C59D C58D -3(4) . . . . ?
C52D C51D C59D C54D 2(2) . . . . ?
C54 C51D C59D C54D -179.8(18) . . . . ?
Zr11 O138 C131 O139 -4(3) . . . . ?
Zr11 O138 C131 C132 177.3(11) . . . . ?
Zr10 O139 C131 O138 0(3) . . . . ?
Zr10 O139 C131 C132 179.7(11) . . . . ?
O138 C131 C132 N133 0(2) . . . . ?
O139 C131 C132 N133 -179.0(16) . . . . ?
O138 C131 C132 C134 121.9(18) . . . . ?
O139 C131 C132 C134 -57(2) . . . . ?
C62D N63D C64D C69D 3(2) . . . . ?
C62D N63D C64D C65D -173.3(19) . . . . ?
C64I N63I C62I C61I 3(2) . . . . ?
O188 C181 C182 N183 -178.3(17) . . . . ?
O189 C181 C182 N183 2(2) . . . . ?
O188 C181 C182 C184 -51(2) . . . . ?
O189 C181 C182 C184 128.6(17) . . . . ?
C24D C29D C28D C27D 1(3) . . . . ?
C21D C29D C28D C27D 177(2) . . . . ?
C52D C51D C54 C52 113(2) . . . . ?
C59D C51D C54 C52 -65(3) . . . . ?
C82D N83D C84D C89D 2(2) . . . . ?
C82D N83D C84D C85D -179(2) . . . . ?
N23 C22 C24 C21D -57(2) . . . . ?
C21 C22 C24 C21D 178.6(15) . . . . ?
C22I N23I C24I C29I -4(2) . . . . ?
C22I N23I C24I C25I 177(2) . . . . ?
C21I C29I C24I N23I 4(2) . . . . ?
C28I C29I C24I N23I -179.1(19) . . . . ?
C21I C29I C24I C25I -176.8(17) . . . . ?
C28I C29I C24I C25I 0(3) . . . . ?
C54D C59D C58D C57D 0(3) . . . . ?
C51D C59D C58D C57D -177(2) . . . . ?
N123 C122 C124 C21I -72(2) . . . . ?
C121 C122 C124 C21I 167.4(15) . . . . ?
C59I C54I N53I C52I 4(2) . . . . ?
C55I C54I N53I C52I -176(2) . . . . ?
N153 C152 C154 C51I -61(2) . . . . ?
C151 C152 C154 C51I 175.4(16) . . . . ?
O78 C71 C72 N73 -176.7(16) . . . . ?
O79 C71 C72 N73 2(2) . . . . ?
O78 C71 C72 C74 -51(2) . . . . ?
O79 C71 C72 C74 128.1(18) . . . . ?
C54I N53I C52I C51I -3(2) . . . . ?
O179 C171 C172 N173 175.1(15) . . . . ?
O178 C171 C172 N173 -4(2) . . . . ?
O179 C171 C172 C174 -63(2) . . . . ?
O178 C171 C172 C174 117.8(18) . . . . ?
N113 C112 C114 C11I -54(2) . . . . ?
C111 C112 C114 C11I -174.2(16) . . . . ?
C24I C29I C21I C22I -3(2) . . . . ?
C28I C29I C21I C22I -179(2) . . . . ?
C24I C29I C21I C124 177.0(16) . . . . ?
C28I C29I C21I C124 1(3) . . . . ?
C122 C124 C21I C22I 2(3) . . . . ?
C122 C124 C21I C29I -177.5(17) . . . . ?
C32I N33I C34I C35I 179(2) . . . . ?
C32I N33I C34I C39I 0(2) . . . . ?
C88I C89I C81I C82I -179(2) . . . . ?
C84I C89I C81I C82I -1(2) . . . . ?
C88I C89I C81I C184 6(4) . . . . ?
C84I C89I C81I C184 -176.3(18) . . . . ?
O148 C141 C142 N143 -164.4(17) . . . . ?
O149 C141 C142 N143 22(2) . . . . ?
O148 C141 C142 C144 -35(3) . . . . ?
O149 C141 C142 C144 151.3(16) . . . . ?
Zr5 O88 C81 O89 -5(3) . . . . ?
Zr5 O88 C81 C82 173.7(11) . . . . ?
Zr4 O89 C81 O88 11(3) . . . . ?
Zr4 O89 C81 C82 -167.2(11) . . . . ?
C84 C82 C81 O88 146.6(17) . . . . ?
N83 C82 C81 O88 21(2) . . . . ?
C84 C82 C81 O89 -35(2) . . . . ?
N83 C82 C81 O89 -159.8(15) . . . . ?
O39 C31 C32 N33 -177.8(16) . . . . ?
O38 C31 C32 N33 5(2) . . . . ?
O39 C31 C32 C34 -53(2) . . . . ?
O38 C31 C32 C34 129.8(18) . . . . ?
C31D C34 C32 N33 -67(2) . . . . ?
C31D C34 C32 C31 168.8(16) . . . . ?
Zr4 O28 C21 O29 -9(3) . . . . ?
Zr4 O28 C21 C22 170.2(11) . . . . ?
Zr2 O29 C21 O28 0(3) . . . . ?
Zr2 O29 C21 C22 -179.1(11) . . . . ?
N23 C22 C21 O28 168.1(16) . . . . ?
C24 C22 C21 O28 -69(2) . . . . ?
N23 C22 C21 O29 -13(2) . . . . ?
C24 C22 C21 O29 110.5(18) . . . . ?
N13 C12 C14 C11D -63(2) . . . . ?
C11 C12 C14 C11D 177.6(16) . . . . ?
N53I C52I C51I C154 179.6(19) . . . . ?
N53I C52I C51I C59I 1(2) . . . . ?
C152 C154 C51I C52I 102(2) . . . . ?
C152 C154 C51I C59I -80(3) . . . . ?
N63D C64D C65D C66D 177(2) . . . . ?
C69D C64D C65D C66D 1(3) . . . . ?
C51D C54 C52 N53 -58(2) . . . . ?
C51D C54 C52 C51 177.0(17) . . . . ?
O59 C51 C52 N53 -6(2) . . . . ?
O58 C51 C52 N53 171.1(14) . . . . ?
O59 C51 C52 C54 118.4(17) . . . . ?
O58 C51 C52 C54 -65(2) . . . . ?
N63D C64D C69D C68D -177.4(17) . . . . ?
C65D C64D C69D C68D -1(3) . . . . ?
N63D C64D C69D C61D -2(2) . . . . ?
C65D C64D C69D C61D 174.5(17) . . . . ?
C72D C71D C79D C78D 178(2) . . . . ?
C74 C71D C79D C78D -3(3) . . . . ?
C72D C71D C79D C74D 2(2) . . . . ?
C74 C71D C79D C74D -179.3(17) . . . . ?
C28D C29D C21D C22D -178(2) . . . . ?
C24D C29D C21D C22D -1(2) . . . . ?
C28D C29D C21D C24 1(3) . . . . ?
C24D C29D C21D C24 178.2(16) . . . . ?
C22 C24 C21D C22D -84(2) . . . . ?
C22 C24 C21D C29D 97(2) . . . . ?
C34I N33I C32I C31I 1(2) . . . . ?
C39I C31I C32I N33I 0(2) . . . . ?
C134 C31I C32I N33I -179.8(18) . . . . ?
C34D N33D C32D C31D 4(3) . . . . ?
N163 C162 C164 C61I -61(2) . . . . ?
C161 C162 C164 C61I 174.0(16) . . . . ?
C42I C41I C144 C142 18(3) . . . . ?
C49I C41I C144 C142 -157.7(19) . . . . ?
N143 C142 C144 C41I 52(3) . . . . ?
C141 C142 C144 C41I -77(2) . . . . ?
C32I C31I C134 C132 103(2) . . . . ?
C39I C31I C134 C132 -76(3) . . . . ?
N133 C132 C134 C31I -50(2) . . . . ?
C131 C132 C134 C31I -169.5(15) . . . . ?
C24D N23D C22D C21D 1(2) . . . . ?
C29D C21D C22D N23D 0(2) . . . . ?
C24 C21D C22D N23D -179.5(18) . . . . ?
N63I C62I C61I C69I -2(2) . . . . ?
N63I C62I C61I C164 175.1(18) . . . . ?
C162 C164 C61I C62I -92(2) . . . . ?
C162 C164 C61I C69I 85(2) . . . . ?
N53I C54I C59I C58I -179.9(19) . . . . ?
C55I C54I C59I C58I 0(3) . . . . ?
N53I C54I C59I C51I -3(2) . . . . ?
C55I C54I C59I C51I 176.9(18) . . . . ?
C52I C51I C59I C58I 177(2) . . . . ?
C154 C51I C59I C58I -1(4) . . . . ?
C52I C51I C59I C54I 1(2) . . . . ?
C154 C51I C59I C54I -177(2) . . . . ?
C68D C69D C61D C62D 175(2) . . . . ?
C64D C69D C61D C62D 0(2) . . . . ?
C68D C69D C61D C64 1(4) . . . . ?
C64D C69D C61D C64 -173.5(18) . . . . ?
C52D N53D C54D C55D -178.7(19) . . . . ?
C52D N53D C54D C59D -1(2) . . . . ?
C56D C55D C54D N53D 178(2) . . . . ?
C56D C55D C54D C59D 1(3) . . . . ?
C58D C59D C54D N53D -178.2(16) . . . . ?
C51D C59D C54D N53D 0(2) . . . . ?
C58D C59D C54D C55D 0(3) . . . . ?
C51D C59D C54D C55D 177.6(16) . . . . ?
N83D C84D C89D C88D 176.5(16) . . . . ?
C85D C84D C89D C88D -3(3) . . . . ?
N83D C84D C89D C81D 0(2) . . . . ?
C85D C84D C89D C81D 180.0(17) . . . . ?
C82D C81D C89D C84D -1(2) . . . . ?
C84 C81D C89D C84D -177.9(17) . . . . ?
C82D C81D C89D C88D -177(2) . . . . ?
C84 C81D C89D C88D 6(3) . . . . ?
C62I N63I C64I C65I -178(2) . . . . ?
C62I N63I C64I C69I -3(2) . . . . ?
N183 C182 C184 C81I -64(2) . . . . ?
C181 C182 C184 C81I 169.5(16) . . . . ?
C89I C81I C184 C182 -79(2) . . . . ?
C82I C81I C184 C182 107(2) . . . . ?
C11I C12I N13I C14I 1(2) . . . . ?
C15I C14I N13I C12I 179(2) . . . . ?
C19I C14I N13I C12I -2(2) . . . . ?
C81I C89I C88I C87I -180(2) . . . . ?
C84I C89I C88I C87I 3(3) . . . . ?
C18D C19D C11D C12D -178(2) . . . . ?
C14D C19D C11D C12D 3(2) . . . . ?
C18D C19D C11D C14 2(4) . . . . ?
C14D C19D C11D C14 -177.5(19) . . . . ?
C12 C14 C11D C12D 116(2) . . . . ?
C12 C14 C11D C19D -64(3) . . . . ?
C22D N23D C24D C29D -2(2) . . . . ?
C22D N23D C24D C25D 178(2) . . . . ?
C28D C29D C24D N23D 179.5(17) . . . . ?
C21D C29D C24D N23D 2(2) . . . . ?
C28D C29D C24D C25D 0(3) . . . . ?
C21D C29D C24D C25D -177.8(17) . . . . ?
C69D C61D C62D N63D 1(2) . . . . ?
C64 C61D C62D N63D 175.5(16) . . . . ?
C64D N63D C62D C61D -2(2) . . . . ?
C42 C44 C41D C42D 97(3) . . . . ?
C42 C44 C41D C49D -81(3) . . . . ?
N13I C12I C11I C19I 0(2) . . . . ?
N13I C12I C11I C114 -178.3(17) . . . . ?
C112 C114 C11I C12I 119(2) . . . . ?
C112 C114 C11I C19I -58(3) . . . . ?
C74D C79D C78D C77D -1(3) . . . . ?
C71D C79D C78D C77D -176(2) . . . . ?
C79I C71I C174 C172 117(2) . . . . ?
C72I C71I C174 C172 -58(2) . . . . ?
C171 C172 C174 C71I 180.0(16) . . . . ?
N173 C172 C174 C71I -58(2) . . . . ?
N53I C54I C55I C56I 179(3) . . . . ?
C59I C54I C55I C56I -1(4) . . . . ?
C42D C41D C49D C44D 0(3) . . . . ?
C44 C41D C49D C44D 178(2) . . . . ?
C42D C41D C49D C48D 171(3) . . . . ?
C44 C41D C49D C48D -11(4) . . . . ?
C32D N33D C34D C35D 179(3) . . . . ?
C32D N33D C34D C39D -2(3) . . . . ?
C38D C39D C34D N33D 180(2) . . . . ?
C31D C39D C34D N33D 1(2) . . . . ?
C38D C39D C34D C35D -2(3) . . . . ?
C31D C39D C34D C35D 179(2) . . . . ?
C14D N13D C12D C11D 3(3) . . . . ?
C19D C11D C12D N13D -4(2) . . . . ?
C14 C11D C12D N13D 176.5(19) . . . . ?
C42I C41I C49I C44I 0(2) . . . . ?
C144 C41I C49I C44I 177(2) . . . . ?
C42I C41I C49I C48I -173(2) . . . . ?
C144 C41I C49I C48I 4(4) . . . . ?
N33I C34I C39I C38I -177.8(17) . . . . ?
C35I C34I C39I C38I 2(3) . . . . ?
N33I C34I C39I C31I 0(2) . . . . ?
C35I C34I C39I C31I -179.7(18) . . . . ?
C32I C31I C39I C38I 178(2) . . . . ?
C134 C31I C39I C38I -3(4) . . . . ?
C32I C31I C39I C34I 0(2) . . . . ?
C134 C31I C39I C34I 179.5(19) . . . . ?
C72D N73D C74D C79D 0.7(19) . . . . ?
C72D N73D C74D C75D -177.9(18) . . . . ?
C78D C79D C74D N73D -178.7(15) . . . . ?
C71D C79D C74D N73D -1.9(19) . . . . ?
C78D C79D C74D C75D 0(2) . . . . ?
C71D C79D C74D C75D 176.8(15) . . . . ?
C76D C75D C74D N73D 178.3(18) . . . . ?
C76D C75D C74D C79D 0(3) . . . . ?
C64D C65D C66D C67D -2(3) . . . . ?
C48D C49D C44D C45D 2(4) . . . . ?
C41D C49D C44D C45D 175(2) . . . . ?
C48D C49D C44D N43D -172(2) . . . . ?
C41D C49D C44D N43D 1(3) . . . . ?
C42D N43D C44D C45D -174(3) . . . . ?
C42D N43D C44D C49D -1(3) . . . . ?
C84D N83D C82D C81D -2(2) . . . . ?
C89D C81D C82D N83D 2(2) . . . . ?
C84 C81D C82D N83D 178.9(17) . . . . ?
C28I C27I C26I C25I -1(3) . . . . ?
Zr11 O129 C121 O128 -4(3) . . . . ?
Zr11 O129 C121 C122 178.6(11) . . . . ?
Zr12 O128 C121 O129 -3(3) . . . . ?
Zr12 O128 C121 C122 174.3(11) . . . . ?
N123 C122 C121 O129 -1(2) . . . . ?
C124 C122 C121 O129 125.4(19) . . . . ?
N123 C122 C121 O128 -178.3(15) . . . . ?
C124 C122 C121 O128 -52(2) . . . . ?
C64D C69D C68D C67D 2(3) . . . . ?
C61D C69D C68D C67D -172(2) . . . . ?
C85D C86D C87D C88D -6(3) . . . . ?
C26I C27I C28I C29I 1(3) . . . . ?
C24I C29I C28I C27I 0(3) . . . . ?
C21I C29I C28I C27I 176(2) . . . . ?
C88I C89I C84I C85I -2(3) . . . . ?
C81I C89I C84I C85I -180(2) . . . . ?
C88I C89I C84I N83I 176.7(18) . . . . ?
C81I C89I C84I N83I -1(2) . . . . ?
N33D C32D C31D C39D -3(2) . . . . ?
N33D C32D C31D C34 175(2) . . . . ?
C38D C39D C31D C32D -177(3) . . . . ?
C34D C39D C31D C32D 2(2) . . . . ?
C38D C39D C31D C34 4(4) . . . . ?
C34D C39D C31D C34 -177.2(19) . . . . ?
C32 C34 C31D C32D 117(2) . . . . ?
C32 C34 C31D C39D -65(3) . . . . ?
C72D C71D C74 C72 104(2) . . . . ?
C79D C71D C74 C72 -74(2) . . . . ?
C71 C72 C74 C71D 168.8(16) . . . . ?
N73 C72 C74 C71D -67(2) . . . . ?
C65I C64I C69I C61I 177(2) . . . . ?
N63I C64I C69I C61I 1(2) . . . . ?
C65I C64I C69I C68I -5(3) . . . . ?
N63I C64I C69I C68I 179.8(17) . . . . ?
C62I C61I C69I C64I 0(2) . . . . ?
C164 C61I C69I C64I -176.9(18) . . . . ?
C62I C61I C69I C68I -178(2) . . . . ?
C164 C61I C69I C68I 5(4) . . . . ?
C67I C68I C69I C64I 3(3) . . . . ?
C67I C68I C69I C61I -180(2) . . . . ?
C79D C78D C77D C76D 1(3) . . . . ?
N33I C34I C35I C36I 177(2) . . . . ?
C39I C34I C35I C36I -3(3) . . . . ?
C74I N73I C72I C71I 0(2) . . . . ?
C79I C71I C72I N73I 2(2) . . . . ?
C174 C71I C72I N73I 178.3(16) . . . . ?
C54D C55D C56D C57D -1(3) . . . . ?
C69I C68I C67I C66I 1(3) . . . . ?
C15I C14I C19I C11I -179.2(19) . . . . ?
N13I C14I C19I C11I 2(2) . . . . ?
C15I C14I C19I C18I -1(3) . . . . ?
N13I C14I C19I C18I 180.0(17) . . . . ?
C12I C11I C19I C14I -1(2) . . . . ?
C114 C11I C19I C14I 176.9(19) . . . . ?
C12I C11I C19I C18I -179(2) . . . . ?
C114 C11I C19I C18I -1(4) . . . . ?
C36I C37I C38I C39I -2(3) . . . . ?
C34I C39I C38I C37I 0(3) . . . . ?
C31I C39I C38I C37I -177(2) . . . . ?
N23D C24D C25D C26D 179(2) . . . . ?
C29D C24D C25D C26D -1(3) . . . . ?
C69I C64I C65I C66I 3(3) . . . . ?
N63I C64I C65I C66I 177(2) . . . . ?
C64I C65I C66I C67I 1(3) . . . . ?
C68I C67I C66I C65I -2(4) . . . . ?
C87D C86D C85D C84D 5(3) . . . . ?
C89D C84D C85D C86D 0(3) . . . . ?
N83D C84D C85D C86D -179.6(19) . . . . ?
C14D C19D C18D C17D 1(3) . . . . ?
C11D C19D C18D C17D -178(2) . . . . ?
C59D C58D C57D C56D 0(3) . . . . ?
C55D C56D C57D C58D 0(3) . . . . ?
C74D C75D C76D C77D 1(3) . . . . ?
C78D C77D C76D C75D -2(3) . . . . ?
N63 C62 C64 C61D -47(2) . . . . ?
C61 C62 C64 C61D -172.3(16) . . . . ?
C62D C61D C64 C62 107(2) . . . . ?
C69D C61D C64 C62 -80(2) . . . . ?
C48I C49I C44I C45I -9(3) . . . . ?
C41I C49I C44I C45I 177(2) . . . . ?
C48I C49I C44I N43I 175.5(19) . . . . ?
C41I C49I C44I N43I 2(3) . . . . ?
C42I N43I C44I C49I -3(2) . . . . ?
C42I N43I C44I C45I -178(2) . . . . ?
N13I C14I C15I C16I -180(2) . . . . ?
C19I C14I C15I C16I 2(3) . . . . ?
C44D C49D C48D C47D -4(4) . . . . ?
C41D C49D C48D C47D -175(3) . . . . ?
C14I C19I C18I C17I 0(3) . . . . ?
C11I C19I C18I C17I 177(2) . . . . ?
C49D C44D C45D C46D -1(4) . . . . ?
N43D C44D C45D C46D 171(3) . . . . ?
C27I C26I C25I C24I 1(3) . . . . ?
N23I C24I C25I C26I 178(2) . . . . ?
C29I C24I C25I C26I 0(3) . . . . ?
C79D C71D C72D N73D -2(2) . . . . ?
C74 C71D C72D N73D 179.8(18) . . . . ?
C74D N73D C72D C71D 1(2) . . . . ?
C12D N13D C14D C15D 179(2) . . . . ?
C12D N13D C14D C19D -1(2) . . . . ?
C16D C15D C14D N13D -180(2) . . . . ?
C16D C15D C14D C19D 1(3) . . . . ?
C18D C19D C14D N13D 179.5(19) . . . . ?
C11D C19D C14D N13D -1(2) . . . . ?
C18D C19D C14D C15D -1(3) . . . . ?
C11D C19D C14D C15D 178.6(19) . . . . ?
N83I C84I C85I C86I -177(3) . . . . ?
C89I C84I C85I C86I 1(3) . . . . ?
C85I C84I N83I C82I -178(3) . . . . ?
C89I C84I N83I C82I 4(3) . . . . ?
C19I C18I C17I C16I 1(3) . . . . ?
C19D C18D C17D C16D -2(3) . . . . ?
C72I C71I C79I C78I 179(2) . . . . ?
C174 C71I C79I C78I 3(4) . . . . ?
C72I C71I C79I C74I -4(2) . . . . ?
C174 C71I C79I C74I -179.4(16) . . . . ?
C44I N43I C42I C41I 3(2) . . . . ?
C144 C41I C42I N43I -178(2) . . . . ?
C49I C41I C42I N43I -2(2) . . . . ?
C29I C21I C22I N23I 1(2) . . . . ?
C124 C21I C22I N23I -179.3(17) . . . . ?
C24I N23I C22I C21I 2(2) . . . . ?
C84I C85I C86I C87I -1(3) . . . . ?
C84I N83I C82I C81I -5(3) . . . . ?
C89I C81I C82I N83I 4(2) . . . . ?
C184 C81I C82I N83I 178.4(18) . . . . ?
C71I C79I C78I C77I 180(2) . . . . ?
C74I C79I C78I C77I 2(3) . . . . ?
C49I C44I C45I C46I 5(3) . . . . ?
N43I C44I C45I C46I 179(2) . . . . ?
C29D C28D C27D C26D 1(3) . . . . ?
C34I C35I C36I C37I 1(3) . . . . ?
C38I C37I C36I C35I 2(3) . . . . ?
C54I C59I C58I C57I -4(3) . . . . ?
C51I C59I C58I C57I -179(2) . . . . ?
C56I C57I C58I C59I 8(3) . . . . ?
C31D C39D C38D C37D 177(3) . . . . ?
C34D C39D C38D C37D -1(3) . . . . ?
C74I C75I C76I C77I -2(3) . . . . ?
C39D C38D C37D C36D 4(4) . . . . ?
C44D N43D C42D C41D 1(3) . . . . ?
C49D C41D C42D N43D -1(3) . . . . ?
C44 C41D C42D N43D -179(2) . . . . ?
C89I C88I C87I C86I -3(3) . . . . ?
C85I C86I C87I C88I 2(3) . . . . ?
C14D C15D C16D C17D -1(4) . . . . ?
C18D C17D C16D C15D 2(4) . . . . ?
C38D C37D C36D C35D -4(4) . . . . ?
C44I C45I C46I C47I 1(3) . . . . ?
C84D C89D C88D C87D 2(3) . . . . ?
C81D C89D C88D C87D 177.7(19) . . . . ?
C86D C87D C88D C89D 3(3) . . . . ?
C69D C68D C67D C66D -3(4) . . . . ?
C65D C66D C67D C68D 3(4) . . . . ?
C44I C49I C48I C47I 7(3) . . . . ?
C41I C49I C48I C47I 179(2) . . . . ?
C18I C17I C16I C15I 0(3) . . . . ?
C14I C15I C16I C17I -1(3) . . . . ?
C72I N73I C74I C75I -176(2) . . . . ?
C72I N73I C74I C79I -2(2) . . . . ?
C76I C75I C74I N73I 177(2) . . . . ?
C76I C75I C74I C79I 3(3) . . . . ?
C71I C79I C74I N73I 3(2) . . . . ?
C78I C79I C74I N73I -178.4(17) . . . . ?
C71I C79I C74I C75I 178.4(18) . . . . ?
C78I C79I C74I C75I -3(3) . . . . ?
N33D C34D C35D C36D 180(3) . . . . ?
C39D C34D C35D C36D 2(4) . . . . ?
C37D C36D C35D C34D 1(4) . . . . ?
C24D C25D C26D C27D 3(3) . . . . ?
C28D C27D C26D C25D -3(4) . . . . ?
C49I C48I C47I C46I -1(4) . . . . ?
C45I C46I C47I C48I -3(4) . . . . ?
C54I C55I C56I C57I 5(4) . . . . ?
C58I C57I C56I C55I -9(4) . . . . ?
C49D C48D C47D C46D 6(4) . . . . ?
C79I C78I C77I C76I -1(3) . . . . ?
C75I C76I C77I C78I 1(3) . . . . ?
C48D C47D C46D C45D -4(5) . . . . ?
C44D C45D C46D C47D 2(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1H H1H O42S 1.00 1.73 2.726(19) 173.5 . yes
O3H H3H Cl17 1.00 2.40 3.379(14) 165.5 . yes
O6W H6WA Cl16 0.87 2.19 3.039(12) 165.3 . yes
O6W H6WB Cl20 0.85 2.20 3.057(13) 175.4 . yes
O4H H4H O20S 1.00 1.70 2.693(16) 172.6 . yes
O15W H15A Cl13 0.86 2.17 3.016(13) 169.7 1_666 yes
O15W H15B Cl8 0.86 2.48 3.336(13) 173.6 1_666 yes
O8H H8H Cl8 1.00 2.14 3.120(13) 168.0 1_666 yes
O7W H7WA O62S 0.86 1.79 2.645(18) 174.8 . yes
O7W H7WB Cl22 0.87 2.25 3.124(12) 176.2 . yes
O2H H2H O57S 1.00 1.65 2.650(17) 178.6 . yes
O6H H6H O10 1.00 1.87 2.868(18) 178.2 . yes
O11W H11A O67S 0.84 1.76 2.597(18) 175.5 . yes
O11W H11B Cl23 0.84 2.25 3.066(13) 165.2 . yes
O13W H13E O36S 0.87 1.79 2.653(18) 173.7 . yes
O13W H13F Cl18 0.88 2.24 3.128(13) 177.8 . yes
O7H H7H O38S 1.00 1.74 2.735(17) 175.8 . yes
O12W H12A Cl20 0.86 2.17 3.028(13) 172.2 . yes
O12W H12B Cl24 0.85 2.24 3.089(14) 173.3 . yes
O14W H14C O60S 0.86 1.81 2.670(18) 173.3 1_655 yes
O14W H14D Cl2 0.87 2.20 3.069(14) 171.7 1_655 yes
O1W H1WA O54S 0.85 1.83 2.66(2) 170.6 . yes
O1W H1WB O41S 0.85 1.90 2.734(17) 168.9 . yes
O3W H3WA Cl14 0.86 2.15 2.998(12) 171.6 . yes
O3W H3WB Cl11 0.85 2.24 3.081(12) 170.7 . yes
O9W H9WA O7S 0.85 1.89 2.724(19) 167.7 1_666 yes
O9W H9WB Cl7 0.84 2.17 3.007(13) 171.8 1_666 yes
O5W H5WA O32S 0.87 1.83 2.67(3) 164.9 . yes
O5W H5WB O28S 0.87 1.89 2.754(17) 172.6 . yes
O5H H5H O7S 1.00 1.82 2.784(18) 160.3 1_666 yes
O16W H16A O5S 0.86 1.85 2.689(17) 166.1 1_666 yes
O16W H16B Cl8 0.87 2.29 3.158(13) 172.7 1_666 yes
O67S H67A O65S 0.87 1.88 2.713(18) 159.6 . yes
O67S H67B Cl24 0.88 2.18 3.048(13) 172.7 . yes
O28S H28A O29S 0.87 1.90 2.73(2) 160.0 . yes
O28S H28B O26S 0.87 1.92 2.76(2) 160.7 . yes
O2W H2WA O15S 0.86 1.95 2.781(19) 164.8 . yes
O2W H2WB O17S 0.85 1.99 2.826(19) 167.3 . yes
O20S H20A Cl11 0.86 2.25 3.096(14) 171.9 . yes
O20S H20B Cl12 0.87 2.29 3.150(13) 173.0 . yes
O8W H8WA O58S 0.87 1.82 2.683(18) 169.2 . yes
O8W H8WB O55S 0.84 1.94 2.78(2) 173.5 . yes
O10W H10A O9S 0.85 1.89 2.73(2) 170.7 1_666 yes
O10W H10B O8S 0.85 1.85 2.687(19) 166.2 1_666 yes
O4W H4WA O21S 0.88 1.81 2.685(18) 169.7 . yes
O4W H4WB O22S 0.86 1.99 2.84(2) 170.1 . yes
N113 H11C O5S 0.91 2.01 2.91(2) 168.6 1_666 yes
N113 H11D Cl11 0.91 2.64 3.186(15) 119.5 1_666 yes
N113 H11D Cl10 0.91 2.57 3.236(16) 130.7 1_666 yes
N113 H11E Cl14 0.91 2.38 3.190(15) 148.2 1_666 yes
O38S H38A Cl20 0.87 2.35 3.208(14) 165.9 . yes
O38S H38B Cl21 0.86 2.50 3.356(14) 172.6 . yes
O21S H21A Cl9 0.89 2.21 3.091(18) 173.3 . yes
O21S H21B O6S 0.86 2.04 2.78(2) 143.7 . yes
C22 H22 Cl12 1.00 2.79 3.691(18) 150.8 . yes
N183 H18A O60S 0.91 1.93 2.83(2) 176.2 1_655 yes
N183 H18B O13S 0.91 2.02 2.86(2) 151.7 1_656 yes
N183 H18C O43S 0.91 1.87 2.76(2) 165.7 1_656 yes
O57S H57A O62S 0.86 2.13 2.96(2) 164.7 . yes
O57S H57B Cl4 0.85 2.29 3.134(13) 170.4 . yes
N73D H73D Cl21 0.88 2.72 3.480(17) 145.2 1_554 yes
O41S H41A Cl5 0.87 2.25 3.097(17) 164.8 . yes
O41S H41B O44S 0.87 1.99 2.81(2) 157.6 . yes
N63 H63A Cl17 0.91 2.93 3.648(18) 136.9 . yes
N63 H63A O37S 0.91 2.13 2.91(3) 142.7 . yes
N63 H63B Cl22 0.91 2.83 3.491(18) 130.8 . yes
N63 H63B Cl20 0.91 2.68 3.273(16) 123.6 . yes
N63 H63C Cl24 0.91 2.34 3.180(16) 153.9 . yes
O62S H62A O64S 0.86 1.92 2.77(2) 171.5 . yes
O62S H62B Cl21 0.85 2.35 3.202(18) 175.7 . yes
N63I H63I Cl4 0.88 2.31 3.168(17) 165.3 1_665 yes
O17S H17G O11 0.87 2.39 3.25(3) 168.1 . yes
O17S H17H O14S 0.86 1.89 2.72(3) 160.4 . yes
O36S H36A O34S 0.85 1.81 2.58(3) 150.7 . yes
O36S H36B O10 0.86 2.25 3.06(2) 157.8 . yes
O15S H15J Cl10 0.87 2.32 3.177(15) 167.5 . yes
O15S H15K Cl6 0.85 2.46 3.304(17) 170.6 . yes
N23 H23A O21S 0.91 1.99 2.87(2) 161.1 . yes
N23 H23B O23S 0.91 1.96 2.73(2) 141.7 . yes
N23 H23C O28S 0.91 1.95 2.839(18) 165.2 . yes
N133 H13G Cl16 0.91 2.37 3.238(16) 158.8 . yes
N133 H13H Cl18 0.91 2.70 3.565(18) 159.1 . yes
N133 H13H O35 0.91 2.31 2.83(3) 116.6 . yes
N133 H13I Cl20 0.91 2.38 3.269(17) 167.0 . yes
N83 H83A Cl5 0.91 2.80 3.410(17) 125.9 . yes
N83 H83A O15S 0.91 2.08 2.90(2) 148.5 . yes
N83 H83B Cl7 0.91 2.40 3.233(15) 153.0 . yes
N83 H83C Cl11 0.91 2.24 3.131(16) 168.1 . yes
C82 H82 Cl5 1.00 2.76 3.466(19) 128.1 . yes
N163 H16C O69S 0.91 2.07 2.81(3) 136.7 . yes
N163 H16E O9S 0.91 2.06 2.86(2) 146.8 1_666 yes
N163 H16F O67S 0.91 1.94 2.817(19) 160.5 . yes
N13 H13A O41S 0.91 1.95 2.86(2) 177.5 . yes
N13 H13B O55S 0.91 2.06 2.95(3) 165.9 . yes
N13 H13C O30S 0.91 1.98 2.87(2) 165.2 1_455 yes
N153 H15C Cl2 0.91 2.46 3.360(19) 170.6 1_655 yes
N153 H15E Cl13 0.91 2.39 3.208(17) 149.9 1_666 yes
N153 H15F O70S 0.91 1.93 2.75(2) 149.5 1_655 yes
N73 H73A O19S 0.91 2.35 2.98(2) 125.9 . yes
N73 H73B O17S 0.91 2.14 3.02(2) 160.8 . yes
N73 H73C Cl14 0.91 2.26 3.131(17) 160.3 . yes
C122 H122 Cl1 1.00 2.59 3.58(2) 167.2 1_655 yes
N43I H43I O1S 0.88 2.09 2.94(3) 161.1 1_566 yes
N53 H53A Cl16 0.91 2.23 3.123(14) 167.6 . yes
N53 H53C Cl21 0.91 2.38 3.158(16) 143.3 . yes
N173 H17A Cl23 0.91 2.26 3.156(17) 168.9 . yes
N173 H17B O8S 0.91 1.99 2.89(2) 168.9 1_666 yes
N173 H17C O51S 0.91 2.07 2.866(19) 145.7 1_556 yes
N43 H43A O54S 0.91 1.92 2.79(2) 160.3 . yes
N43 H43B O49S 0.91 2.45 3.01(2) 119.9 . yes
N43 H43C O58S 0.91 1.97 2.87(2) 170.4 . yes
C12 H12 Cl4 1.00 2.64 3.554(19) 152.8 . yes
N23D H23D Cl1 0.88 2.37 3.215(17) 161.4 1_545 yes
N33 H33A O27S 0.91 2.28 3.13(4) 155.6 . yes
N33 H33B O22S 0.91 1.90 2.79(2) 164.2 . yes
N33 H33C Cl15 0.91 2.35 3.10(2) 139.4 . yes
N23I H23I Cl12 0.88 2.49 3.356(18) 166.5 1_665 yes
N53D H53D O19S 0.88 1.99 2.87(2) 172.2 1_556 yes
C62 H62 Cl22 1.00 2.84 3.478(19) 121.8 . yes
C112 H112 Cl10 1.00 2.76 3.327(18) 116.7 1_666 yes
O22S H22A Cl14 0.88 2.14 2.996(19) 165.5 . yes
O22S H22B Cl9 0.86 2.36 3.19(2) 162.2 . yes
N123 H12C Cl19 0.91 2.28 3.148(17) 159.4 . yes
N123 H12E Cl24 0.91 2.45 3.277(16) 151.2 . yes
N123 H12F O36S 0.91 2.03 2.89(2) 157.4 . yes
C52D H52D O63S 0.95 2.49 3.38(3) 155.8 . yes
O40S H40A O45S 0.86 1.91 2.70(3) 153.8 . yes
O40S H40B O11 0.87 2.19 2.96(3) 146.9 . yes
N143 H14E Cl7 0.91 2.40 3.265(18) 159.3 1_666 yes
N143 H14F O1A 0.91 1.84 2.74(2) 171.8 1_666 yes
N73I H73I Cl3 0.88 2.44 3.311(18) 170.3 1_556 yes
C124 H12H Cl24 0.99 2.75 3.585(19) 142.3 . yes
N13D H13D O26S 0.88 2.15 2.99(2) 159.4 1_455 yes
N53I H53I O65S 0.88 2.10 2.92(2) 154.6 1_655 yes
C52I H52I O59S 0.95 2.62 3.40(3) 139.6 1_655 yes
O55S H55A O9 0.86 2.13 2.97(4) 164.6 . yes
O55S H55B O56S 0.86 2.07 2.91(4) 166.2 . yes
C172 H172 N43I 1.00 2.66 3.53(3) 146.2 . yes
C142 H142 Cl8 1.00 2.93 3.67(2) 131.8 1_666 yes
C32 H32 Cl17 1.00 2.77 3.49(2) 129.1 . yes
C14 H14A Cl5 0.99 2.91 3.85(2) 159.0 . yes
O42S H42A O40S 0.87 2.08 2.93(2) 163.5 . yes
O42S H42B Cl3 0.87 2.38 3.242(16) 172.0 . yes
C134 H13J Cl18 0.99 2.96 3.77(2) 139.6 . yes
C22D H22D N23I 0.95 2.54 3.42(3) 153.7 1_445 yes
O54S H54C O9 0.86 2.17 3.02(3) 170.0 . yes
O54S H54D O45S 0.84 1.80 2.64(4) 178.8 . yes
N13I H13L O25S 0.88 2.52 3.36(3) 159.4 1_666 yes
N13I H13L O16 0.88 2.23 3.11(6) 177.8 1_666 yes
O23S H23E O49S 0.87 1.89 2.74(3) 164.9 1_545 yes
O23S H23F O4S 0.85 2.16 3.00(3) 167.5 . yes
C62D H62D Cl19 0.95 2.89 3.512(19) 124.1 . yes
C12D H12D Cl5 0.95 2.97 3.77(2) 143.0 . yes
C64 H64B Cl17 0.99 2.68 3.52(2) 142.1 . yes
C25I H25I O28 0.95 2.66 3.38(2) 132.9 1_665 yes
N83I H83I Cl6 0.88 2.81 3.54(2) 141.8 1_656 yes
N83I H83I O18S 0.88 2.51 3.10(3) 124.9 1_656 yes
C42I H42I Cl7 0.95 2.84 3.55(2) 132.4 1_666 yes
C22I H22I Cl19 0.95 2.77 3.53(2) 138.4 . yes
O37S H37A Cl17 0.88 2.13 3.00(2) 168.1 . yes
O37S H37B O35 0.86 2.27 3.12(3) 172.0 . yes
O10 H10C Cl2 0.86 1.95 2.809(18) 177.9 1_655 yes
O10 H10D Cl1 0.87 2.43 3.294(17) 176.2 1_655 yes

_refine_diff_density_max         1.856
_refine_diff_density_min         -1.127
_refine_diff_density_rms         0.160


####################################################################### 
# 
# 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_L-ZrTyr
_audit_block_doi                 10.5517/ccdc.csd.cc2jx6vj
_database_code_depnum_ccdc_archive 'CCDC 2350818'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/d4cy00969j 2024
loop_
_audit_author_name
_audit_author_address
'Oscar Castillo'
;University of the Basque Country
Spain
;
_audit_update_record             
;
2024-04-24 deposited with the CCDC.	2024-09-25 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT043_L-ZrTyr             
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..      54.42 Check
RESPONSE: The difference is due to the lack of positioning of the hydrogen atoms of the crystallization water molecules.
;
_vrf_PLAT220_L-ZrTyr             
;
PROBLEM: NonSolvent   Resd 1  O   Ueq(max)/Ueq(min) Range        7.4 Ratio
RESPONSE: The quality of the data did not allow modelling the disorder apparently present in some of the carboxylato ligands and this is probably the reason for this alert.
;
_vrf_PLAT306_L-ZrTyr             
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O9W Check
RESPONSE: The quality of the data did not allow to locate the hydrogen atoms in the fourier difference map and only hydrogens that can be geometrically positioned have been included.
;
_vrf_PLAT430_L-ZrTyr             
;
PROBLEM: Short Inter D...A Contact  O10W     ..O20W     .       2.75 Ang.
RESPONSE: This distance clearly indicates the hydrogen bonding interaction between both water molecules. Due to the disorder it presents, it has been impossible to locate the hydrogens of these solvent molecules.
;
_vrf_PLAT973_L-ZrTyr             
;
PROBLEM: Check Calcd Positive Resid. Density on       Zr6       1.62 eA-3
RESPONSE: The great amount of disorder present in this compound probably has not been completely reproduced with the proposed disorder model and some of these residual positive density appear due to this fact. In any case, the distance of this peak to the zirconium atoms precludes it being due to the presence of an unaccounted atom.
;
_vrf_PLAT220_L-ZrTyr_2           
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        4.5 Ratio
RESPONSE: The quality of the data did not allow modelling the disorder apparently present in some of the carboxylato ligands and this is probably the reason for this alert.
;
_vrf_PLAT430_L-ZrTyr_2           
;
PROBLEM: Short Inter D...A Contact  O25W     ..O37W     .       2.87 Ang.
RESPONSE: This distance clearly indicates the hydrogen bonding interaction between both water molecules. Due to the disorder it presents, it has been impossible to locate the hydrogens of these solvent molecules.
;
_vrf_PLAT973_L-ZrTyr_2           
;
PROBLEM: Check Calcd Positive Resid. Density on       Zr2       1.45 eA-3
RESPONSE: The great amount of disorder present in this compound probably has not been completely reproduced with the proposed disorder model and some of these residual positive density appear due to this fact. In any case, the distance of this peak to the zirconium atoms precludes it being due to the presence of an unaccounted atom.
;
# Added during the CSD deposition process: Wednesday 24 April 2024 08:22 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/7

_chemical_name_systematic        
"bis[octa(mu-L-tyrosine-kO:kO')tetra(mu3-3-hydroxido)tetra(mu3-oxido)Hexazirconium]dodecachloride-water (1/16.5)"
_chemical_formula_moiety         'C72 H108 O40 N8 Zr6, 12Cl, 27(H2O)'
_chemical_formula_sum            'C72 H162 Cl12 N8 O67 Zr6'
_chemical_formula_iupac          '[Zr6(C9H11NO3)8(OH)4(O)4(OH2)8]Cl12.27(H2O)'
_chemical_formula_weight         3184.81

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   28.2023(4)
_cell_length_b                   26.0318(5)
_cell_length_c                   17.6891(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     12986.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    98022
_cell_measurement_theta_min      1.642
_cell_measurement_theta_max      27.423
_cell_measurement_wavelength     0.71073

_cell_special_details            
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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.
;

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_F_000             6520
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    0.806
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.928
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Eos
_diffrn_detector_area_resol_mean 16.2439
_diffrn_reflns_number            98022
_diffrn_reflns_av_unetI/netI     0.1165
_diffrn_reflns_av_R_equivalents  0.0994
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.642
_diffrn_reflns_theta_max         27.423
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.906
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             26825
_reflns_number_gt                19593
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.795
_reflns_Friedel_fraction_max     0.867
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0572P)²+20.4590P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 6301 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.11(2)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         26825
_refine_ls_number_parameters     1469
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1000
_refine_ls_R_factor_gt           0.0651
_refine_ls_wR_factor_ref         0.1584
_refine_ls_wR_factor_gt          0.1360
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.06052(3) 1.06956(4) 0.14656(6) 0.0145(2) Uani 1 1 d . . . . .
Zr2 Zr 0.06455(3) 0.93425(4) 0.14721(6) 0.0136(2) Uani 1 1 d . . . . .
Zr3 Zr 0.000000 1.000000 0.28551(7) 0.0151(3) Uani 1 2 d S T P . .
Zr4 Zr 0.000000 1.000000 0.00709(7) 0.0147(3) Uani 1 2 d S T P . .
O1 O 0.0016(3) 0.9414(2) 0.2070(3) 0.0153(14) Uani 1 1 d . . . . .
O2 O 0.0731(2) 1.0020(3) 0.2218(3) 0.0152(14) Uani 1 1 d . . . . .
H2 H 0.102268 1.002989 0.253978 0.018 Uiso 1 1 calc R U . . .
O3 O 0.0019(3) 0.9217(3) 0.0712(3) 0.0178(14) Uani 1 1 d . . . . .
H3 H 0.002705 0.890149 0.039024 0.021 Uiso 1 1 calc R U . . .
O4 O 0.0536(2) 1.0016(3) 0.0869(3) 0.0174(14) Uani 1 1 d . . . . .
O1W O 0.1380(2) 1.0749(3) 0.1539(4) 0.0271(19) Uani 1 1 d . . . . .
H1WA H 0.156850 1.082120 0.117130 0.041 Uiso 1 1 d . U . . .
H1WB H 0.150260 1.091080 0.191560 0.041 Uiso 1 1 d . U . . .
O2W O 0.0568(3) 1.1542(3) 0.1405(4) 0.0245(18) Uani 1 1 d . . . . .
H2WA H 0.057990 1.174160 0.179220 0.037 Uiso 1 1 d . U . . .
H2WB H 0.067240 1.172860 0.104370 0.037 Uiso 1 1 d . U . . .
O3W O 0.0642(3) 0.8491(3) 0.1420(4) 0.0254(18) Uani 1 1 d . . . . .
H3WA H 0.056760 0.830050 0.179200 0.038 Uiso 1 1 d . U . . .
H3WB H 0.072430 0.828100 0.107150 0.038 Uiso 1 1 d . U . . .
O4W O 0.1421(2) 0.9385(3) 0.1546(4) 0.0243(18) Uani 1 1 d . . . . .
H4WA H 0.162880 0.954780 0.129300 0.036 Uiso 1 1 d . U . . .
H4WB H 0.157380 0.923930 0.190010 0.036 Uiso 1 1 d . U . . .
C11 C 0.0693(4) 1.0910(4) 0.3298(7) 0.024(3) Uani 1 1 d . . . . .
C12 C 0.0822(4) 1.1261(4) 0.3930(6) 0.023(3) Uani 1 1 d . . . . .
H12 H 0.099422 1.106890 0.433532 0.028 Uiso 1 1 calc R U . . .
N13 N 0.1121(3) 1.1694(4) 0.3637(5) 0.030(2) Uani 1 1 d . . . . .
H13A H 0.137516 1.156433 0.338353 0.044 Uiso 1 1 calc R U . . .
H13B H 0.122384 1.188900 0.403101 0.044 Uiso 1 1 calc R U . . .
H13C H 0.094548 1.189170 0.331774 0.044 Uiso 1 1 calc R U . . .
C14 C 0.0338(4) 1.1467(5) 0.4231(6) 0.030(3) Uani 1 1 d . . . . .
H14A H 0.018989 1.167472 0.382690 0.036 Uiso 1 1 calc R U . . .
H14B H 0.012849 1.116853 0.432500 0.036 Uiso 1 1 calc R U . . .
C15 C 0.0352(4) 1.1785(4) 0.4937(6) 0.022(3) Uani 1 1 d . . . . .
C16 C 0.0429(4) 1.1573(5) 0.5642(7) 0.031(3) Uani 1 1 d . . . . .
H16 H 0.052492 1.122411 0.566877 0.037 Uiso 1 1 calc R U . . .
C17 C 0.0373(4) 1.1841(5) 0.6314(6) 0.030(3) Uani 1 1 d . . . . .
H17 H 0.043495 1.168419 0.678901 0.036 Uiso 1 1 calc R U . . .
C18 C 0.0226(4) 1.2342(5) 0.6266(6) 0.025(3) Uani 1 1 d . . . . .
C19 C 0.0163(4) 1.2586(5) 0.5574(7) 0.031(3) Uani 1 1 d . . . . .
H19 H 0.007865 1.293921 0.554972 0.038 Uiso 1 1 calc R U . . .
C20 C 0.0227(4) 1.2301(5) 0.4926(6) 0.028(3) Uani 1 1 d . . . . .
H20 H 0.018434 1.246452 0.445102 0.034 Uiso 1 1 calc R U . . .
O17 O 0.0130(3) 1.2634(3) 0.6905(4) 0.033(2) Uani 1 1 d . . . . .
H17A H 0.017920 1.249700 0.733820 0.049 Uiso 1 1 d . U . . .
O18 O 0.0789(3) 1.1031(3) 0.2626(4) 0.0208(17) Uani 1 1 d . . . . .
O19 O 0.0469(2) 1.0503(3) 0.3496(4) 0.0208(17) Uani 1 1 d . . . . .
C21 C 0.0735(4) 0.9124(4) 0.3274(6) 0.019(2) Uani 1 1 d . . . . .
C22 C 0.0928(4) 0.8755(4) 0.3880(6) 0.023(3) Uani 1 1 d . . . . .
H22 H 0.065170 0.856218 0.409199 0.027 Uiso 1 1 calc R U . . .
N23 N 0.1241(3) 0.8375(3) 0.3501(5) 0.025(2) Uani 1 1 d . . . . .
H23A H 0.145273 0.854320 0.320092 0.038 Uiso 1 1 calc R U . . .
H23B H 0.106276 0.815941 0.321399 0.038 Uiso 1 1 calc R U . . .
H23C H 0.140086 0.819085 0.385667 0.038 Uiso 1 1 calc R U . . .
C24 C 0.1172(4) 0.9031(4) 0.4541(6) 0.025(3) Uani 1 1 d . . . . .
H24A H 0.147099 0.918854 0.436207 0.031 Uiso 1 1 calc R U . . .
H24B H 0.096386 0.930870 0.472954 0.031 Uiso 1 1 calc R U . . .
C25 C 0.1279(4) 0.8664(4) 0.5177(6) 0.025(3) Uani 1 1 d . . . . .
C26 C 0.0911(4) 0.8477(5) 0.5618(6) 0.031(3) Uani 1 1 d . . . . .
H26 H 0.059366 0.857526 0.550936 0.037 Uiso 1 1 calc R U . . .
C27 C 0.1004(4) 0.8143(5) 0.6227(7) 0.032(3) Uani 1 1 d . . . . .
H27 H 0.075042 0.801385 0.652435 0.038 Uiso 1 1 calc R U . . .
C28 C 0.1460(4) 0.8005(4) 0.6390(6) 0.027(3) Uani 1 1 d . . . . .
C29 C 0.1833(4) 0.8186(5) 0.5969(6) 0.028(3) Uani 1 1 d . . . . .
H29 H 0.214866 0.809176 0.609119 0.034 Uiso 1 1 calc R U . . .
C30 C 0.1740(4) 0.8516(4) 0.5351(7) 0.027(3) Uani 1 1 d . . . . .
H30 H 0.199588 0.863691 0.505058 0.033 Uiso 1 1 calc R U . . .
O27 O 0.1524(3) 0.7679(4) 0.6994(5) 0.040(2) Uani 1 1 d . . . . .
H27A H 0.181390 0.760550 0.708520 0.059 Uiso 1 1 d . U . . .
O28 O 0.0852(2) 0.9026(3) 0.2607(4) 0.0181(17) Uani 1 1 d . . . . .
O29 O 0.0458(2) 0.9466(3) 0.3493(4) 0.0192(16) Uani 1 1 d . . . . .
C31 C 0.0774(4) 1.0823(4) -0.0354(6) 0.017(2) Uani 1 1 d . . . . .
C32 C 0.1051(4) 1.1077(4) -0.0994(6) 0.024(3) Uani 1 1 d . . . . .
H32 H 0.082151 1.124111 -0.135096 0.029 Uiso 1 1 calc R U . . .
N33 N 0.1361(3) 1.1486(4) -0.0657(6) 0.031(2) Uani 1 1 d . . . . .
H33A H 0.117600 1.172857 -0.043168 0.047 Uiso 1 1 calc R U . . .
H33B H 0.153703 1.163506 -0.102791 0.047 Uiso 1 1 calc R U . . .
H33C H 0.155671 1.134317 -0.030664 0.047 Uiso 1 1 calc R U . . .
C34 C 0.1343(4) 1.0678(4) -0.1428(7) 0.027(3) Uani 1 1 d . . . . .
H34A H 0.156865 1.051133 -0.107650 0.033 Uiso 1 1 calc R U . . .
H34B H 0.112848 1.040974 -0.162817 0.033 Uiso 1 1 calc R U . . .
C35 C 0.1614(4) 1.0917(5) -0.2072(6) 0.029(3) Uani 1 1 d . . . . .
C36 C 0.1419(5) 1.0975(5) -0.2790(7) 0.035(3) Uani 1 1 d . . . . .
H36 H 0.110948 1.084752 -0.288643 0.042 Uiso 1 1 calc R U . . .
C37 C 0.1668(5) 1.1216(5) -0.3368(7) 0.039(3) Uani 1 1 d . . . . .
H37 H 0.152482 1.125802 -0.384989 0.046 Uiso 1 1 calc R U . . .
C38 C 0.2132(5) 1.1397(6) -0.3240(8) 0.044(4) Uani 1 1 d . . . . .
C39 C 0.2322(4) 1.1356(5) -0.2542(8) 0.041(4) Uani 1 1 d . . . . .
H39 H 0.262586 1.150068 -0.244682 0.050 Uiso 1 1 calc R U . . .
C40 C 0.2084(4) 1.1108(5) -0.1960(7) 0.033(3) Uani 1 1 d . . . . .
H40 H 0.223515 1.106442 -0.148371 0.039 Uiso 1 1 calc R U . . .
O37 O 0.2394(4) 1.1629(5) -0.3789(5) 0.063(3) Uani 1 1 d . . . . .
H37A H 0.225780 1.160710 -0.421650 0.095 Uiso 1 1 d . U . . .
O38 O 0.0896(3) 1.0921(3) 0.0313(4) 0.0215(18) Uani 1 1 d . . . . .
O39 O 0.0443(3) 1.0526(3) -0.0568(4) 0.0219(17) Uani 1 1 d . . . . .
C41 C 0.0863(4) 0.9253(4) -0.0321(6) 0.021(3) Uani 1 1 d . . . . .
C42 C 0.1217(4) 0.9051(4) -0.0904(6) 0.023(3) Uani 1 1 d . . . . .
H42 H 0.138597 0.935214 -0.113003 0.027 Uiso 1 1 calc R U . . .
N43 N 0.1576(3) 0.8728(4) -0.0493(5) 0.029(2) Uani 1 1 d . . . . .
H43A H 0.173364 0.892609 -0.015171 0.044 Uiso 1 1 calc R U . . .
H43B H 0.178614 0.859516 -0.083109 0.044 Uiso 1 1 calc R U . . .
H43C H 0.142551 0.846768 -0.024805 0.044 Uiso 1 1 calc R U . . .
C44 C 0.0986(4) 0.8741(5) -0.1555(6) 0.028(3) Uani 1 1 d . . . . .
H44A H 0.120667 0.846500 -0.171199 0.034 Uiso 1 1 calc R U . . .
H44B H 0.069367 0.857631 -0.136395 0.034 Uiso 1 1 calc R U . . .
C45 C 0.0865(5) 0.9061(5) -0.2230(6) 0.030(3) Uani 1 1 d . . . . .
C46 C 0.0407(6) 0.9132(6) -0.2462(8) 0.053(4) Uani 1 1 d . . . . .
H46 H 0.015655 0.897958 -0.218159 0.064 Uiso 1 1 calc R U . . .
C47 C 0.0302(7) 0.9422(7) -0.3098(9) 0.066(5) Uani 1 1 d . . . . .
H47 H -0.001903 0.947309 -0.324129 0.079 Uiso 1 1 calc R U . . .
C48 C 0.0646(9) 0.9629(7) -0.3508(9) 0.076(6) Uani 1 1 d . . . . .
C49 C 0.1114(8) 0.9584(6) -0.3289(8) 0.068(5) Uani 1 1 d . . . . .
H49 H 0.135823 0.975200 -0.356311 0.082 Uiso 1 1 calc R U . . .
C50 C 0.1219(6) 0.9288(6) -0.2657(7) 0.050(4) Uani 1 1 d . . . . .
H50 H 0.154062 0.924050 -0.251469 0.059 Uiso 1 1 calc R U . . .
O47 O 0.0539(6) 0.9918(6) -0.4150(6) 0.113(6) Uani 1 1 d . . . . .
H47A H 0.077860 1.003410 -0.442580 0.169 Uiso 1 1 d . U . . .
O48 O 0.0942(3) 0.9119(3) 0.0353(4) 0.0190(17) Uani 1 1 d . . . . .
O49 O 0.0537(2) 0.9525(3) -0.0559(4) 0.0187(16) Uani 1 1 d . . . . .
Zr5 Zr -0.07512(3) 0.55091(4) 0.95410(6) 0.0151(2) Uani 1 1 d . . . . .
Zr6 Zr 0.04720(3) 0.58123(4) 0.95284(6) 0.0154(2) Uani 1 1 d . . . . .
Zr7 Zr 0.000000 0.500000 1.09358(7) 0.0159(3) Uani 1 2 d S T P . .
Zr8 Zr 0.000000 0.500000 0.81504(7) 0.0148(3) Uani 1 2 d S T P . .
O5 O -0.0515(2) 0.4872(3) 1.0131(4) 0.0180(16) Uani 1 1 d . . . . .
O6 O -0.0167(2) 0.5772(3) 1.0284(4) 0.0207(17) Uani 1 1 d . . . . .
H6 H -0.020680 0.606820 1.048600 0.025 Uiso 1 1 d . U . . .
O7 O 0.0708(2) 0.5178(3) 0.8773(4) 0.0159(16) Uani 1 1 d . . . . .
H7 H 0.099125 0.524751 0.844814 0.019 Uiso 1 1 calc R U . . .
O8 O -0.0121(2) 0.5564(3) 0.8928(4) 0.0177(16) Uani 1 1 d . . . . .
O5W O -0.1500(2) 0.5298(3) 0.9464(4) 0.0207(16) Uani 1 1 d . . . . .
H51W H -0.167450 0.518620 0.981980 0.031 Uiso 1 1 d . U . . .
H52W H -0.170220 0.541570 0.913690 0.031 Uiso 1 1 d . U . . .
O6W O -0.0934(3) 0.6329(3) 0.9625(4) 0.0255(18) Uani 1 1 d . . . . .
H61W H -0.116430 0.642020 0.993950 0.038 Uiso 1 1 d . U . . .
H62W H -0.098850 0.653240 0.924920 0.038 Uiso 1 1 d . U . . .
O7W O 0.0221(3) 0.6610(3) 0.9533(4) 0.0235(17) Uani 1 1 d . . . . .
H71W H 0.010510 0.673710 0.995140 0.035 Uiso 1 1 d . U . . .
H72W H 0.031430 0.688970 0.929990 0.035 Uiso 1 1 d . U . . .
O8W O 0.1228(3) 0.6007(3) 0.9481(4) 0.0284(18) Uani 1 1 d . . . . .
H81W H 0.138520 0.607490 0.988220 0.043 Uiso 1 1 d . U . . .
H82W H 0.142190 0.603870 0.911020 0.043 Uiso 1 1 d . U . . .
C51 C -0.0958(4) 0.5546(4) 1.1364(6) 0.023(2) Uani 1 1 d . . . . .
C52 C -0.1324(4) 0.5634(4) 1.1979(6) 0.023(3) Uani 1 1 d . . . . .
H52 H -0.120224 0.590115 1.233472 0.028 Uiso 1 1 calc R U . . .
N53 N -0.1774(3) 0.5818(4) 1.1645(5) 0.037(3) Uani 1 1 d . . . . .
H53A H -0.172172 0.611888 1.139632 0.055 Uiso 1 1 calc R U . . .
H53B H -0.199056 0.586985 1.201898 0.055 Uiso 1 1 calc R U . . .
H53C H -0.188656 0.557952 1.131493 0.055 Uiso 1 1 calc R U . . .
C54 C -0.1407(4) 0.5136(5) 1.2420(6) 0.028(3) Uani 1 1 d . . . . .
H54A H -0.110559 0.503013 1.265949 0.033 Uiso 1 1 calc R U . . .
H54B H -0.150184 0.486271 1.206161 0.033 Uiso 1 1 calc R U . . .
C55 C -0.1789(4) 0.5186(4) 1.3033(6) 0.023(3) Uani 1 1 d . . . . .
C56 C -0.1712(4) 0.5515(5) 1.3637(6) 0.030(3) Uani 1 1 d . . . . .
H56 H -0.143284 0.571935 1.365284 0.036 Uiso 1 1 calc R U . . .
C57 C -0.2040(5) 0.5545(5) 1.4218(7) 0.035(3) Uani 1 1 d . . . . .
H57 H -0.198292 0.576732 1.463459 0.042 Uiso 1 1 calc R U . . .
C58 C -0.2445(4) 0.5258(5) 1.4194(7) 0.028(3) Uani 1 1 d . . . . .
C59 C -0.2536(4) 0.4945(5) 1.3579(6) 0.032(3) Uani 1 1 d . . . . .
H59 H -0.282230 0.475298 1.355546 0.038 Uiso 1 1 calc R U . . .
C60 C -0.2209(4) 0.4914(6) 1.2995(7) 0.037(3) Uani 1 1 d . . . . .
H60 H -0.227304 0.470360 1.256806 0.045 Uiso 1 1 calc R U . . .
O57 O -0.2783(3) 0.5266(4) 1.4758(5) 0.038(2) Uani 1 1 d . . . . .
H57A H -0.266714 0.539983 1.514857 0.057 Uiso 1 1 calc R U . . .
O58 O -0.1091(2) 0.5629(3) 1.0695(4) 0.0220(17) Uani 1 1 d . . . . .
O59 O -0.0561(3) 0.5381(3) 1.1571(4) 0.0220(17) Uani 1 1 d . . . . .
C61 C 0.0616(4) 0.5992(4) 1.1330(6) 0.020(2) Uani 1 1 d . . . . .
C62 C 0.0856(4) 0.6337(4) 1.1920(6) 0.022(3) Uani 1 1 d . . . . .
H62 H 0.117950 0.619658 1.202488 0.027 Uiso 1 1 calc R U . . .
N63 N 0.0909(4) 0.6861(4) 1.1581(5) 0.034(3) Uani 1 1 d . . . . .
H63A H 0.105468 0.683450 1.112291 0.051 Uiso 1 1 calc R U . . .
H63B H 0.108749 0.706077 1.189240 0.051 Uiso 1 1 calc R U . . .
H63C H 0.061796 0.700541 1.151998 0.051 Uiso 1 1 calc R U . . .
C64 C 0.0583(4) 0.6373(5) 1.2680(6) 0.030(3) Uani 1 1 d . . . . .
H64A H 0.061559 0.672692 1.287995 0.036 Uiso 1 1 calc R U . . .
H64B H 0.024163 0.631287 1.258152 0.036 Uiso 1 1 calc R U . . .
C65 C 0.0747(4) 0.6001(5) 1.3276(6) 0.030(3) Uani 1 1 d . . . . .
C66 C 0.0441(5) 0.5643(6) 1.3572(8) 0.046(4) Uani 1 1 d . . . . .
H66 H 0.013286 0.560184 1.336258 0.055 Uiso 1 1 calc R U . . .
C67 C 0.0581(5) 0.5346(6) 1.4170(9) 0.061(5) Uani 1 1 d . . . . .
H67 H 0.036177 0.510969 1.438265 0.074 Uiso 1 1 calc R U . . .
C68 C 0.1033(5) 0.5381(5) 1.4474(7) 0.036(3) Uani 1 1 d . . . . .
C69 C 0.1347(4) 0.5722(5) 1.4153(7) 0.033(3) Uani 1 1 d . . . . .
H69 H 0.166138 0.574777 1.434255 0.039 Uiso 1 1 calc R U . . .
C70 C 0.1207(4) 0.6026(5) 1.3557(6) 0.029(3) Uani 1 1 d . . . . .
H70 H 0.142753 0.625644 1.333395 0.034 Uiso 1 1 calc R U . . .
O67 O 0.1152(3) 0.5080(4) 1.5090(4) 0.052(3) Uani 1 1 d . . . . .
H67A H 0.092360 0.499820 1.538490 0.078 Uiso 1 1 d . U . . .
O68 O 0.0700(3) 0.6106(3) 1.0649(4) 0.0226(17) Uani 1 1 d . . . . .
O69 O 0.0385(3) 0.5609(3) 1.1557(4) 0.0221(17) Uani 1 1 d . . . . .
C71 C -0.0896(4) 0.5691(4) 0.7730(6) 0.018(2) Uani 1 1 d . . . . .
C72 C -0.1169(4) 0.5971(4) 0.7119(5) 0.017(2) Uani 1 1 d . . . . .
H72 H -0.128338 0.571726 0.673601 0.020 Uiso 1 1 calc R U . . .
N73 N -0.1589(3) 0.6241(4) 0.7465(5) 0.024(2) Uani 1 1 d . . . . .
H73A H -0.175220 0.601706 0.776251 0.036 Uiso 1 1 calc R U . . .
H73B H -0.178267 0.635882 0.709138 0.036 Uiso 1 1 calc R U . . .
H73C H -0.148673 0.651009 0.774983 0.036 Uiso 1 1 calc R U . . .
C74 C -0.0845(4) 0.6357(5) 0.6735(6) 0.029(3) Uani 1 1 d . . . . .
H74A H -0.073268 0.660588 0.711839 0.034 Uiso 1 1 calc R U . . .
H74B H -0.056425 0.617305 0.653702 0.034 Uiso 1 1 calc R U . . .
C75 C -0.1071(4) 0.6646(5) 0.6103(7) 0.029(3) Uani 1 1 d . . . . .
C76 C -0.1099(5) 0.6435(5) 0.5385(7) 0.042(3) Uani 1 1 d . . . . .
H76 H -0.098223 0.609695 0.530229 0.050 Uiso 1 1 calc R U . . .
C77 C -0.1297(5) 0.6707(5) 0.4776(8) 0.044(4) Uani 1 1 d . . . . .
H77 H -0.130984 0.655575 0.428795 0.053 Uiso 1 1 calc R U . . .
C78 C -0.1466(5) 0.7180(5) 0.4888(7) 0.034(3) Uani 1 1 d . . . . .
C79 C -0.1442(4) 0.7401(5) 0.5589(7) 0.032(3) Uani 1 1 d . . . . .
H79 H -0.155589 0.774061 0.566066 0.039 Uiso 1 1 calc R U . . .
C80 C -0.1255(4) 0.7134(5) 0.6192(7) 0.030(3) Uani 1 1 d . . . . .
H80 H -0.125186 0.728886 0.667795 0.036 Uiso 1 1 calc R U . . .
O77 O -0.1651(3) 0.7476(4) 0.4299(5) 0.045(3) Uani 1 1 d . . . . .
H77A H -0.162350 0.732130 0.386110 0.067 Uiso 1 1 d . U . . .
O78 O -0.1004(2) 0.5789(3) 0.8407(4) 0.0199(16) Uani 1 1 d . . . . .
O79 O -0.0574(2) 0.5398(3) 0.7508(4) 0.0188(16) Uani 1 1 d . . . . .
C81 C 0.0543(4) 0.6033(4) 0.7705(6) 0.020(2) Uani 1 1 d . . . . .
C82 C 0.0700(4) 0.6395(4) 0.7087(6) 0.024(3) Uani 1 1 d . . . . .
H82 H 0.041364 0.656449 0.686595 0.029 Uiso 1 1 calc R U . . .
N83 N 0.1007(3) 0.6802(4) 0.7445(5) 0.029(2) Uani 1 1 d . . . . .
H83A H 0.083214 0.698551 0.778188 0.043 Uiso 1 1 calc R U . . .
H83B H 0.112071 0.701522 0.708034 0.043 Uiso 1 1 calc R U . . .
H83C H 0.125394 0.664924 0.768907 0.043 Uiso 1 1 calc R U . . .
C84 C 0.0969(4) 0.6114(5) 0.6449(6) 0.030(3) Uani 1 1 d . . . . .
H84A H 0.124049 0.592575 0.667047 0.036 Uiso 1 1 calc R U . . .
H84B H 0.075474 0.585887 0.621404 0.036 Uiso 1 1 calc R U . . .
C85 C 0.1150(4) 0.6472(5) 0.5847(6) 0.023(3) Uani 1 1 d . . . . .
C86 C 0.0843(4) 0.6649(5) 0.5280(6) 0.027(3) Uani 1 1 d . . . . .
H86 H 0.052218 0.653683 0.527142 0.033 Uiso 1 1 calc R U . . .
C87 C 0.1004(4) 0.6985(5) 0.4732(6) 0.031(3) Uani 1 1 d . . . . .
H87 H 0.079150 0.710963 0.435841 0.037 Uiso 1 1 calc R U . . .
C88 C 0.1466(4) 0.7139(4) 0.4724(6) 0.021(3) Uani 1 1 d . . . . .
C89 C 0.1777(4) 0.6958(5) 0.5255(6) 0.028(3) Uani 1 1 d . . . . .
H89 H 0.210117 0.705797 0.523840 0.034 Uiso 1 1 calc R U . . .
C90 C 0.1616(4) 0.6628(5) 0.5821(6) 0.030(3) Uani 1 1 d . . . . .
H90 H 0.183184 0.650766 0.619373 0.036 Uiso 1 1 calc R U . . .
O87 O 0.1609(3) 0.7460(3) 0.4147(4) 0.0272(19) Uani 1 1 d . . . . .
H87A H 0.188405 0.756712 0.423525 0.041 Uiso 1 1 calc R U . . .
O88 O 0.0618(2) 0.6165(3) 0.8379(4) 0.0203(17) Uani 1 1 d . . . . .
O89 O 0.0331(2) 0.5627(3) 0.7496(4) 0.0172(16) Uani 1 1 d . . . . .
Cl1 Cl 0.19649(11) 0.98282(12) 0.01477(18) 0.0360(8) Uani 1 1 d . . . . .
Cl2 Cl 0.03990(12) 1.21370(13) 0.84239(18) 0.0397(8) Uani 1 1 d . . . . .
Cl3 Cl 0.04322(12) 0.77701(12) 0.27345(17) 0.0358(7) Uani 1 1 d . . . . .
Cl4 Cl 0.10359(12) 0.77399(13) 0.02029(18) 0.0362(8) Uani 1 1 d . . . . .
Cl5 Cl -0.23515(11) 0.59314(13) 1.61192(16) 0.0342(7) Uani 1 1 d . . . . .
Cl6 Cl -0.02331(13) 0.68773(14) 1.10343(19) 0.0468(9) Uani 1 1 d . . . . .
Cl7 Cl -0.1801(2) 0.67839(18) 1.0539(3) 0.0882(17) Uani 1 1 d . . . . .
Cl8 Cl 0.25489(12) 0.79124(13) 0.2272(2) 0.0420(8) Uani 1 1 d . . . . .
Cl9 Cl 0.18697(12) 0.61380(16) 1.0824(2) 0.0515(10) Uani 1 1 d . . . . .
Cl10 Cl 0.15750(19) 0.52747(19) 0.7718(3) 0.0788(14) Uani 1 1 d . . . . .
Cl12 Cl 0.1547(3) 1.0058(4) 0.3304(5) 0.0333(18) Uani 0.5 1 d . . P A 1
Cl13 Cl 0.2029(3) 1.1332(3) 0.2664(5) 0.038(2) Uani 0.5 1 d . . P B 2
O9W O -0.2070(3) 0.5021(4) 1.0624(4) 0.036(2) Uani 1 1 d . . . . .
O10W O -0.2143(3) 0.5699(3) 0.8522(4) 0.032(2) Uani 1 1 d . . . . .
O11W O 0.1937(3) 0.8871(3) 0.2590(4) 0.030(2) Uani 1 1 d . . . . .
O12W O 0.0046(3) 0.8338(3) -0.0120(4) 0.040(2) Uani 1 1 d . . . . .
O13W O 0.1994(3) 1.1018(4) 0.0408(5) 0.045(2) Uani 1 1 d . . . . .
O14W O 0.0641(3) 1.2261(3) 0.2545(5) 0.046(2) Uani 1 1 d . . . . .
O15W O 0.0933(3) 1.2213(3) 0.0375(5) 0.038(2) Uani 1 1 d . . . . .
O16W O 0.0579(3) 0.7361(3) 0.8657(4) 0.033(2) Uani 1 1 d . . . . .
O17W O -0.1183(3) 0.6991(3) 0.8538(5) 0.041(2) Uani 1 1 d . . . . .
O18W O -0.1895(4) 0.7645(4) 0.8988(7) 0.067(3) Uani 1 1 d . . . . .
O19W O -0.2603(4) 0.6456(4) 0.9333(6) 0.074(4) Uani 1 1 d . . . . .
O20W O -0.2681(3) 0.4916(4) 0.7921(6) 0.063(3) Uani 1 1 d . . . . .
O21W O 0.1611(3) 0.7252(4) 1.2535(5) 0.045(2) Uani 1 1 d . . . . .
O22W O 0.2463(3) 0.7833(4) 0.4115(5) 0.053(3) Uani 1 1 d . . . . .
O23W O 0.1994(3) 1.1502(4) -0.5217(5) 0.054(3) Uani 1 1 d . . . . .
O24W O 0.2207(4) 0.8180(6) -0.1397(7) 0.087(4) Uani 1 1 d . . . . .
O25W O 0.2467(5) 0.6851(6) 0.9169(8) 0.110(5) Uiso 1 1 d . . . . .
O26W O 0.2108(5) 0.7259(6) 1.0422(9) 0.111(5) Uiso 1 1 d . . . . .
O27W O 0.2420(6) 0.7376(7) 0.7232(9) 0.126(6) Uiso 1 1 d . . . . .
O28W O 0.1845(4) 0.5131(5) 1.6141(6) 0.073(3) Uiso 1 1 d . . . . .
O29W O 0.0408(4) 0.4766(5) 1.5912(5) 0.069(3) Uani 1 1 d . . . . .
O30W O 0.1353(5) 1.0306(6) -0.5088(8) 0.108(5) Uiso 1 1 d . . . . .
O31W O 0.2364(6) 1.0787(7) 0.3875(9) 0.129(6) Uiso 1 1 d . . . . .
O32W O 0.3255(5) 0.7157(6) 0.8537(8) 0.099(4) Uiso 1 1 d . . . . .
O33W O -0.2521(6) 0.6169(7) 1.2593(9) 0.117(5) Uiso 1 1 d . . . . .
Cl11 Cl -0.1597(3) 0.6944(2) 0.2732(3) 0.0284(14) Uani 0.5 1 d . . P C 1
O34W O 0.1842(7) 1.1329(10) 0.2634(14) 0.034(7) Uiso 0.5 1 d . . P D 1
O37W O 0.1719(6) 0.6389(7) 0.8307(9) 0.031(4) Uiso 0.5 1 d . . P E 1
O35W O 0.1503(12) 0.9955(14) 0.3109(17) 0.065(13) Uiso 0.5 1 d . . P F 2
O36W O -0.1857(6) 0.6963(7) 0.2845(9) 0.025(4) Uiso 0.5 1 d . . P G 2
Cl14 Cl 0.1974(3) 0.6267(3) 0.8222(5) 0.056(2) Uiso 0.5 1 d . . P H 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 O4 2.069(7) . ?
Zr1 O1 2.072(7) 2_575 ?
Zr1 O1W 2.194(7) . ?
Zr1 O2W 2.208(7) . ?
Zr1 O3 2.221(7) 2_575 ?
Zr1 O2 2.234(7) . ?
Zr1 O38 2.274(7) . ?
Zr1 O18 2.291(7) . ?
Zr1 Zr3 3.4978(13) . ?
Zr1 Zr4 3.5041(13) . ?
Zr1 Zr2 3.5242(13) . ?
Zr1 Zr2 3.5287(12) 2_575 ?
Zr2 O1 2.075(7) . ?
Zr2 O4 2.076(7) . ?
Zr2 O4W 2.195(7) . ?
Zr2 O2 2.216(7) . ?
Zr2 O3W 2.219(7) . ?
Zr2 O48 2.228(7) . ?
Zr2 O3 2.244(7) . ?
Zr2 O28 2.247(7) . ?
Zr2 Zr3 3.4969(13) . ?
Zr2 Zr4 3.5195(13) . ?
Zr3 O1 2.064(6) . ?
Zr3 O1 2.064(6) 2_575 ?
Zr3 O19 2.179(7) 2_575 ?
Zr3 O19 2.179(7) . ?
Zr3 O29 2.209(7) 2_575 ?
Zr3 O29 2.209(7) . ?
Zr3 O2 2.350(6) . ?
Zr3 O2 2.350(6) 2_575 ?
Zr4 O4 2.068(6) . ?
Zr4 O4 2.068(6) 2_575 ?
Zr4 O39 2.171(7) . ?
Zr4 O39 2.171(7) 2_575 ?
Zr4 O49 2.249(7) 2_575 ?
Zr4 O49 2.249(7) . ?
Zr4 O3 2.332(6) 2_575 ?
Zr4 O3 2.332(6) . ?
O2 H2 1.0000 . ?
O3 H3 1.0000 . ?
O1W H1WA 0.8599 . ?
O1W H1WB 0.8605 . ?
O2W H2WA 0.8601 . ?
O2W H2WB 0.8559 . ?
O3W H3WA 0.8507 . ?
O3W H3WB 0.8553 . ?
O4W H4WA 0.8497 . ?
O4W H4WB 0.8494 . ?
C11 O18 1.259(13) . ?
C11 O19 1.282(13) . ?
C11 C12 1.489(15) . ?
C12 N13 1.501(14) . ?
C12 C14 1.560(16) . ?
C12 H12 1.0000 . ?
N13 H13A 0.9100 . ?
N13 H13B 0.9100 . ?
N13 H13C 0.9100 . ?
C14 C15 1.499(15) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.381(16) . ?
C15 C20 1.388(16) . ?
C16 C17 1.387(15) . ?
C16 H16 0.9500 . ?
C17 C18 1.369(17) . ?
C17 H17 0.9500 . ?
C18 O17 1.389(13) . ?
C18 C19 1.391(16) . ?
C19 C20 1.378(15) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
O17 H17A 0.8557 . ?
C21 O29 1.243(13) . ?
C21 O28 1.252(12) . ?
C21 C22 1.540(14) . ?
C22 N23 1.486(14) . ?
C22 C24 1.535(15) . ?
C22 H22 1.0000 . ?
N23 H23A 0.9100 . ?
N23 H23B 0.9100 . ?
N23 H23C 0.9100 . ?
C24 C25 1.507(15) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.387(16) . ?
C25 C30 1.390(16) . ?
C26 C27 1.409(16) . ?
C26 H26 0.9500 . ?
C27 C28 1.364(16) . ?
C27 H27 0.9500 . ?
C28 C29 1.372(16) . ?
C28 O27 1.376(13) . ?
C29 C30 1.413(16) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
O27 H27A 0.8551 . ?
C31 O38 1.256(12) . ?
C31 O39 1.271(12) . ?
C31 C32 1.526(14) . ?
C32 N33 1.502(14) . ?
C32 C34 1.530(15) . ?
C32 H32 1.0000 . ?
N33 H33A 0.9100 . ?
N33 H33B 0.9100 . ?
N33 H33C 0.9100 . ?
C34 C35 1.506(15) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.391(16) . ?
C35 C40 1.432(16) . ?
C36 C37 1.389(16) . ?
C36 H36 0.9500 . ?
C37 C38 1.410(18) . ?
C37 H37 0.9500 . ?
C38 C39 1.351(18) . ?
C38 O37 1.362(15) . ?
C39 C40 1.389(17) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
O37 H37A 0.8505 . ?
C41 O49 1.235(12) . ?
C41 O48 1.261(12) . ?
C41 C42 1.531(14) . ?
C42 N43 1.503(14) . ?
C42 C44 1.549(15) . ?
C42 H42 1.0000 . ?
N43 H43A 0.9100 . ?
N43 H43B 0.9100 . ?
N43 H43C 0.9100 . ?
C44 C45 1.495(16) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.367(18) . ?
C45 C50 1.384(18) . ?
C46 C47 1.39(2) . ?
C46 H46 0.9500 . ?
C47 C48 1.32(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.38(3) . ?
C48 O47 1.396(18) . ?
C49 C50 1.39(2) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
O47 H47A 0.8874 . ?
Zr5 O5 2.069(7) . ?
Zr5 O8 2.087(7) . ?
Zr5 O5W 2.188(7) . ?
Zr5 O6W 2.201(8) . ?
Zr5 O6 2.216(7) . ?
Zr5 O7 2.249(6) 2_565 ?
Zr5 O78 2.250(7) . ?
Zr5 O58 2.277(7) . ?
Zr5 Zr8 3.5064(13) . ?
Zr5 Zr7 3.5117(13) . ?
Zr5 Zr6 3.5288(14) 2_565 ?
Zr5 Zr6 3.5390(14) . ?
Zr6 O5 2.079(7) 2_565 ?
Zr6 O8 2.083(6) . ?
Zr6 O8W 2.193(7) . ?
Zr6 O7W 2.193(7) . ?
Zr6 O68 2.220(7) . ?
Zr6 O7 2.227(7) . ?
Zr6 O6 2.247(7) . ?
Zr6 O88 2.269(7) . ?
Zr6 Zr8 3.4909(13) . ?
Zr6 Zr7 3.5273(13) . ?
Zr7 O5 2.062(7) 2_565 ?
Zr7 O5 2.062(7) . ?
Zr7 O59 2.178(7) . ?
Zr7 O59 2.178(7) 2_565 ?
Zr7 O69 2.213(7) . ?
Zr7 O69 2.214(7) 2_565 ?
Zr7 O6 2.364(7) 2_565 ?
Zr7 O6 2.364(7) . ?
Zr8 O8 2.041(7) . ?
Zr8 O8 2.041(7) 2_565 ?
Zr8 O89 2.208(7) 2_565 ?
Zr8 O89 2.208(7) . ?
Zr8 O79 2.231(7) . ?
Zr8 O79 2.232(7) 2_565 ?
Zr8 O7 2.328(7) 2_565 ?
Zr8 O7 2.328(7) . ?
O6 H6 0.8565 . ?
O7 H7 1.0000 . ?
O5W H51W 0.8499 . ?
O5W H52W 0.8670 . ?
O6W H61W 0.8863 . ?
O6W H62W 0.8637 . ?
O7W H71W 0.8750 . ?
O7W H72W 0.8777 . ?
O8W H81W 0.8548 . ?
O8W H82W 0.8587 . ?
C51 O59 1.255(13) . ?
C51 O58 1.259(12) . ?
C51 C52 1.519(15) . ?
C52 N53 1.479(14) . ?
C52 C54 1.529(16) . ?
C52 H52 1.0000 . ?
N53 H53A 0.9100 . ?
N53 H53B 0.9100 . ?
N53 H53C 0.9100 . ?
C54 C55 1.535(15) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C60 1.381(16) . ?
C55 C56 1.386(16) . ?
C56 C57 1.385(16) . ?
C56 H56 0.9500 . ?
C57 C58 1.368(17) . ?
C57 H57 0.9500 . ?
C58 O57 1.380(13) . ?
C58 C59 1.383(16) . ?
C59 C60 1.388(15) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
O57 H57A 0.8400 . ?
C61 O69 1.258(12) . ?
C61 O68 1.263(12) . ?
C61 C62 1.534(14) . ?
C62 N63 1.498(14) . ?
C62 C64 1.553(15) . ?
C62 H62 1.0000 . ?
N63 H63A 0.9100 . ?
N63 H63B 0.9100 . ?
N63 H63C 0.9100 . ?
C64 C65 1.507(16) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.374(17) . ?
C65 C70 1.390(16) . ?
C66 C67 1.367(18) . ?
C66 H66 0.9500 . ?
C67 C68 1.389(19) . ?
C67 H67 0.9500 . ?
C68 C69 1.377(17) . ?
C68 O67 1.383(14) . ?
C69 C70 1.376(16) . ?
C69 H69 0.9500 . ?
C70 H70 0.9500 . ?
O67 H67A 0.8568 . ?
C71 O79 1.250(12) . ?
C71 O78 1.261(12) . ?
C71 C72 1.514(14) . ?
C72 N73 1.508(13) . ?
C72 C74 1.517(15) . ?
C72 H72 1.0000 . ?
N73 H73A 0.9100 . ?
N73 H73B 0.9100 . ?
N73 H73C 0.9100 . ?
C74 C75 1.490(16) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C80 1.381(17) . ?
C75 C76 1.387(17) . ?
C76 C77 1.404(17) . ?
C76 H76 0.9500 . ?
C77 C78 1.335(19) . ?
C77 H77 0.9500 . ?
C78 C79 1.368(17) . ?
C78 O77 1.397(14) . ?
C79 C80 1.378(16) . ?
C79 H79 0.9500 . ?
C80 H80 0.9500 . ?
O77 H77A 0.8760 . ?
C81 O88 1.259(12) . ?
C81 O89 1.269(12) . ?
C81 C82 1.511(15) . ?
C82 N83 1.506(14) . ?
C82 C84 1.544(15) . ?
C82 H82 1.0000 . ?
N83 H83A 0.9100 . ?
N83 H83B 0.9100 . ?
N83 H83C 0.9100 . ?
C84 C85 1.504(15) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 C90 1.377(16) . ?
C85 C86 1.403(15) . ?
C86 C87 1.382(15) . ?
C86 H86 0.9500 . ?
C87 C88 1.362(16) . ?
C87 H87 0.9500 . ?
C88 C89 1.369(15) . ?
C88 O87 1.381(12) . ?
C89 C90 1.397(15) . ?
C89 H89 0.9500 . ?
C90 H90 0.9500 . ?
O87 H87A 0.8400 . ?

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
O4 Zr1 O1 93.8(3) . 2_575 ?
O4 Zr1 O1W 100.3(3) . . ?
O1 Zr1 O1W 145.1(3) 2_575 . ?
O4 Zr1 O2W 145.5(3) . . ?
O1 Zr1 O2W 97.0(3) 2_575 . ?
O1W Zr1 O2W 89.3(3) . . ?
O4 Zr1 O3 72.9(2) . 2_575 ?
O1 Zr1 O3 69.7(2) 2_575 2_575 ?
O1W Zr1 O3 145.0(3) . 2_575 ?
O2W Zr1 O3 80.3(3) . 2_575 ?
O4 Zr1 O2 69.3(2) . . ?
O1 Zr1 O2 73.7(2) 2_575 . ?
O1W Zr1 O2 81.7(3) . . ?
O2W Zr1 O2 145.3(3) . . ?
O3 Zr1 O2 124.3(2) 2_575 . ?
O4 Zr1 O38 78.3(3) . . ?
O1 Zr1 O38 143.4(3) 2_575 . ?
O1W Zr1 O38 71.2(3) . . ?
O2W Zr1 O38 73.6(3) . . ?
O3 Zr1 O38 73.8(2) 2_575 . ?
O2 Zr1 O38 132.8(2) . . ?
O4 Zr1 O18 143.6(3) . . ?
O1 Zr1 O18 77.4(3) 2_575 . ?
O1W Zr1 O18 72.4(3) . . ?
O2W Zr1 O18 70.9(3) . . ?
O3 Zr1 O18 132.8(3) 2_575 . ?
O2 Zr1 O18 74.4(3) . . ?
O38 Zr1 O18 128.5(3) . . ?
O4 Zr1 Zr3 82.51(18) . . ?
O1 Zr1 Zr3 32.19(18) 2_575 . ?
O1W Zr1 Zr3 118.5(2) . . ?
O2W Zr1 Zr3 121.8(2) . . ?
O3 Zr1 Zr3 95.04(17) 2_575 . ?
O2 Zr1 Zr3 41.52(16) . . ?
O38 Zr1 Zr3 159.95(19) . . ?
O18 Zr1 Zr3 71.23(18) . . ?
O4 Zr1 Zr4 32.10(18) . . ?
O1 Zr1 Zr4 83.13(17) 2_575 . ?
O1W Zr1 Zr4 124.0(2) . . ?
O2W Zr1 Zr4 117.29(19) . . ?
O3 Zr1 Zr4 40.85(17) 2_575 . ?
O2 Zr1 Zr4 95.17(17) . . ?
O38 Zr1 Zr4 71.22(19) . . ?
O18 Zr1 Zr4 159.79(19) . . ?
Zr3 Zr1 Zr4 89.40(3) . . ?
O4 Zr1 Zr2 31.83(18) . . ?
O1 Zr1 Zr2 83.58(18) 2_575 . ?
O1W Zr1 Zr2 91.8(2) . . ?
O2W Zr1 Zr2 177.3(2) . . ?
O3 Zr1 Zr2 97.43(17) 2_575 . ?
O2 Zr1 Zr2 37.45(17) . . ?
O38 Zr1 Zr2 104.41(19) . . ?
O18 Zr1 Zr2 111.78(19) . . ?
Zr3 Zr1 Zr2 59.73(3) . . ?
Zr4 Zr1 Zr2 60.10(3) . . ?
O4 Zr1 Zr2 83.27(18) . 2_575 ?
O1 Zr1 Zr2 31.70(17) 2_575 2_575 ?
O1W Zr1 Zr2 175.9(2) . 2_575 ?
O2W Zr1 Zr2 88.9(2) . 2_575 ?
O3 Zr1 Zr2 38.01(17) 2_575 2_575 ?
O2 Zr1 Zr2 97.75(17) . 2_575 ?
O38 Zr1 Zr2 111.78(18) . 2_575 ?
O18 Zr1 Zr2 103.54(19) . 2_575 ?
Zr3 Zr1 Zr2 59.69(3) . 2_575 ?
Zr4 Zr1 Zr2 60.06(3) . 2_575 ?
Zr2 Zr1 Zr2 90.23(3) . 2_575 ?
O1 Zr2 O4 93.4(3) . . ?
O1 Zr2 O4W 144.9(3) . . ?
O4 Zr2 O4W 97.8(3) . . ?
O1 Zr2 O2 73.7(2) . . ?
O4 Zr2 O2 69.5(2) . . ?
O4W Zr2 O2 79.4(3) . . ?
O1 Zr2 O3W 96.1(3) . . ?
O4 Zr2 O3W 145.3(3) . . ?
O4W Zr2 O3W 93.3(3) . . ?
O2 Zr2 O3W 145.1(3) . . ?
O1 Zr2 O48 142.9(3) . . ?
O4 Zr2 O48 79.7(3) . . ?
O4W Zr2 O48 72.0(3) . . ?
O2 Zr2 O48 134.2(3) . . ?
O3W Zr2 O48 72.7(3) . . ?
O1 Zr2 O3 69.2(2) . . ?
O4 Zr2 O3 72.4(2) . . ?
O4W Zr2 O3 145.9(3) . . ?
O2 Zr2 O3 123.9(2) . . ?
O3W Zr2 O3 80.0(3) . . ?
O48 Zr2 O3 74.0(2) . . ?
O1 Zr2 O28 78.4(3) . . ?
O4 Zr2 O28 143.9(3) . . ?
O4W Zr2 O28 73.0(3) . . ?
O2 Zr2 O28 74.4(3) . . ?
O3W Zr2 O28 70.9(3) . . ?
O48 Zr2 O28 126.9(2) . . ?
O3 Zr2 O28 133.4(2) . . ?
O1 Zr2 Zr3 32.25(17) . . ?
O4 Zr2 Zr3 82.44(18) . . ?
O4W Zr2 Zr3 116.9(2) . . ?
O2 Zr2 Zr3 41.46(16) . . ?
O3W Zr2 Zr3 121.1(2) . . ?
O48 Zr2 Zr3 161.03(19) . . ?
O3 Zr2 Zr3 94.63(17) . . ?
O28 Zr2 Zr3 71.90(18) . . ?
O1 Zr2 Zr4 82.69(18) . . ?
O4 Zr2 Zr4 31.80(18) . . ?
O4W Zr2 Zr4 122.2(2) . . ?
O2 Zr2 Zr4 95.10(17) . . ?
O3W Zr2 Zr4 117.0(2) . . ?
O48 Zr2 Zr4 72.28(18) . . ?
O3 Zr2 Zr4 40.65(17) . . ?
O28 Zr2 Zr4 160.33(18) . . ?
Zr3 Zr2 Zr4 89.16(3) . . ?
O1 Zr2 Zr1 83.39(18) . . ?
O4 Zr2 Zr1 31.70(18) . . ?
O4W Zr2 Zr1 88.9(2) . . ?
O2 Zr2 Zr1 37.82(17) . . ?
O3W Zr2 Zr1 176.7(2) . . ?
O48 Zr2 Zr1 105.71(19) . . ?
O3 Zr2 Zr1 96.76(17) . . ?
O28 Zr2 Zr1 112.20(19) . . ?
Zr3 Zr2 Zr1 59.76(3) . . ?
Zr4 Zr2 Zr1 59.67(3) . . ?
O1 Zr2 Zr1 31.65(18) . 2_575 ?
O4 Zr2 Zr1 82.70(18) . 2_575 ?
O4W Zr2 Zr1 176.5(2) . 2_575 ?
O2 Zr2 Zr1 97.67(17) . 2_575 ?
O3W Zr2 Zr1 88.1(2) . 2_575 ?
O48 Zr2 Zr1 111.43(19) . 2_575 ?
O3 Zr2 Zr1 37.55(17) . 2_575 ?
O28 Zr2 Zr1 104.58(18) . 2_575 ?
Zr3 Zr2 Zr1 59.72(3) . 2_575 ?
Zr4 Zr2 Zr1 59.62(3) . 2_575 ?
Zr1 Zr2 Zr1 89.77(3) . 2_575 ?
O1 Zr3 O1 95.4(3) . 2_575 ?
O1 Zr3 O19 85.3(3) . 2_575 ?
O1 Zr3 O19 141.4(3) 2_575 2_575 ?
O1 Zr3 O19 141.4(3) . . ?
O1 Zr3 O19 85.3(3) 2_575 . ?
O19 Zr3 O19 117.3(4) 2_575 . ?
O1 Zr3 O29 145.3(3) . 2_575 ?
O1 Zr3 O29 82.3(3) 2_575 2_575 ?
O19 Zr3 O29 76.0(2) 2_575 2_575 ?
O19 Zr3 O29 73.2(2) . 2_575 ?
O1 Zr3 O29 82.3(3) . . ?
O1 Zr3 O29 145.3(3) 2_575 . ?
O19 Zr3 O29 73.2(2) 2_575 . ?
O19 Zr3 O29 76.0(2) . . ?
O29 Zr3 O29 118.6(4) 2_575 . ?
O1 Zr3 O2 71.0(3) . . ?
O1 Zr3 O2 71.3(3) 2_575 . ?
O19 Zr3 O2 142.6(3) 2_575 . ?
O19 Zr3 O2 72.8(2) . . ?
O29 Zr3 O2 138.1(3) 2_575 . ?
O29 Zr3 O2 75.2(2) . . ?
O1 Zr3 O2 71.3(3) . 2_575 ?
O1 Zr3 O2 71.0(3) 2_575 2_575 ?
O19 Zr3 O2 72.8(2) 2_575 2_575 ?
O19 Zr3 O2 142.6(3) . 2_575 ?
O29 Zr3 O2 75.2(2) 2_575 2_575 ?
O29 Zr3 O2 138.1(3) . 2_575 ?
O2 Zr3 O2 122.7(3) . 2_575 ?
O1 Zr3 Zr2 84.40(19) . 2_575 ?
O1 Zr3 Zr2 32.4(2) 2_575 2_575 ?
O19 Zr3 Zr2 110.01(19) 2_575 2_575 ?
O19 Zr3 Zr2 112.68(19) . 2_575 ?
O29 Zr3 Zr2 75.18(18) 2_575 2_575 ?
O29 Zr3 Zr2 165.98(19) . 2_575 ?
O2 Zr3 Zr2 96.35(16) . 2_575 ?
O2 Zr3 Zr2 38.62(17) 2_575 2_575 ?
O1 Zr3 Zr2 32.4(2) . . ?
O1 Zr3 Zr2 84.40(19) 2_575 . ?
O19 Zr3 Zr2 112.68(19) 2_575 . ?
O19 Zr3 Zr2 110.01(19) . . ?
O29 Zr3 Zr2 165.98(19) 2_575 . ?
O29 Zr3 Zr2 75.18(18) . . ?
O2 Zr3 Zr2 38.62(17) . . ?
O2 Zr3 Zr2 96.35(16) 2_575 . ?
Zr2 Zr3 Zr2 91.21(4) 2_575 . ?
O1 Zr3 Zr1 84.22(18) . . ?
O1 Zr3 Zr1 32.3(2) 2_575 . ?
O19 Zr3 Zr1 166.6(2) 2_575 . ?
O19 Zr3 Zr1 76.0(2) . . ?
O29 Zr3 Zr1 108.57(19) 2_575 . ?
O29 Zr3 Zr1 113.52(19) . . ?
O2 Zr3 Zr1 39.07(17) . . ?
O2 Zr3 Zr1 95.90(16) 2_575 . ?
Zr2 Zr3 Zr1 60.59(3) 2_575 . ?
Zr2 Zr3 Zr1 60.51(3) . . ?
O1 Zr3 Zr1 32.3(2) . 2_575 ?
O1 Zr3 Zr1 84.22(18) 2_575 2_575 ?
O19 Zr3 Zr1 76.0(2) 2_575 2_575 ?
O19 Zr3 Zr1 166.6(2) . 2_575 ?
O29 Zr3 Zr1 113.52(19) 2_575 2_575 ?
O29 Zr3 Zr1 108.57(19) . 2_575 ?
O2 Zr3 Zr1 95.90(16) . 2_575 ?
O2 Zr3 Zr1 39.07(17) 2_575 2_575 ?
Zr2 Zr3 Zr1 60.51(3) 2_575 2_575 ?
Zr2 Zr3 Zr1 60.59(3) . 2_575 ?
Zr1 Zr3 Zr1 90.71(4) . 2_575 ?
O4 Zr4 O4 93.9(3) . 2_575 ?
O4 Zr4 O39 85.5(3) . . ?
O4 Zr4 O39 142.1(3) 2_575 . ?
O4 Zr4 O39 142.1(3) . 2_575 ?
O4 Zr4 O39 85.5(3) 2_575 2_575 ?
O39 Zr4 O39 117.2(4) . 2_575 ?
O4 Zr4 O49 144.9(3) . 2_575 ?
O4 Zr4 O49 81.8(3) 2_575 2_575 ?
O39 Zr4 O49 77.5(3) . 2_575 ?
O39 Zr4 O49 72.6(2) 2_575 2_575 ?
O4 Zr4 O49 81.8(3) . . ?
O4 Zr4 O49 144.9(3) 2_575 . ?
O39 Zr4 O49 72.6(2) . . ?
O39 Zr4 O49 77.5(3) 2_575 . ?
O49 Zr4 O49 120.6(4) 2_575 . ?
O4 Zr4 O3 70.6(3) . 2_575 ?
O4 Zr4 O3 70.7(3) 2_575 2_575 ?
O39 Zr4 O3 73.5(3) . 2_575 ?
O39 Zr4 O3 142.2(3) 2_575 2_575 ?
O49 Zr4 O3 75.2(2) 2_575 2_575 ?
O49 Zr4 O3 137.4(3) . 2_575 ?
O4 Zr4 O3 70.7(3) . . ?
O4 Zr4 O3 70.6(3) 2_575 . ?
O39 Zr4 O3 142.2(3) . . ?
O39 Zr4 O3 73.5(3) 2_575 . ?
O49 Zr4 O3 137.4(3) 2_575 . ?
O49 Zr4 O3 75.2(2) . . ?
O3 Zr4 O3 121.8(3) 2_575 . ?
O4 Zr4 Zr1 83.45(19) . 2_575 ?
O4 Zr4 Zr1 32.1(2) 2_575 2_575 ?
O39 Zr4 Zr1 166.6(2) . 2_575 ?
O39 Zr4 Zr1 76.1(2) 2_575 2_575 ?
O49 Zr4 Zr1 107.76(18) 2_575 2_575 ?
O49 Zr4 Zr1 113.11(18) . 2_575 ?
O3 Zr4 Zr1 95.62(16) 2_575 2_575 ?
O3 Zr4 Zr1 38.53(17) . 2_575 ?
O4 Zr4 Zr1 32.1(2) . . ?
O4 Zr4 Zr1 83.45(19) 2_575 . ?
O39 Zr4 Zr1 76.1(2) . . ?
O39 Zr4 Zr1 166.6(2) 2_575 . ?
O49 Zr4 Zr1 113.11(18) 2_575 . ?
O49 Zr4 Zr1 107.76(18) . . ?
O3 Zr4 Zr1 38.52(17) 2_575 . ?
O3 Zr4 Zr1 95.62(16) . . ?
Zr1 Zr4 Zr1 90.50(4) 2_575 . ?
O4 Zr4 Zr2 31.9(2) . . ?
O4 Zr4 Zr2 83.52(19) 2_575 . ?
O39 Zr4 Zr2 112.06(19) . . ?
O39 Zr4 Zr2 111.0(2) 2_575 . ?
O49 Zr4 Zr2 164.60(19) 2_575 . ?
O49 Zr4 Zr2 74.55(18) . . ?
O3 Zr4 Zr2 95.43(16) 2_575 . ?
O3 Zr4 Zr2 38.82(17) . . ?
Zr1 Zr4 Zr2 60.32(3) 2_575 . ?
Zr1 Zr4 Zr2 60.23(3) . . ?
O4 Zr4 Zr2 83.52(19) . 2_575 ?
O4 Zr4 Zr2 31.9(2) 2_575 2_575 ?
O39 Zr4 Zr2 111.0(2) . 2_575 ?
O39 Zr4 Zr2 112.06(19) 2_575 2_575 ?
O49 Zr4 Zr2 74.55(18) 2_575 2_575 ?
O49 Zr4 Zr2 164.60(19) . 2_575 ?
O3 Zr4 Zr2 38.82(17) 2_575 2_575 ?
O3 Zr4 Zr2 95.43(16) . 2_575 ?
Zr1 Zr4 Zr2 60.24(3) 2_575 2_575 ?
Zr1 Zr4 Zr2 60.32(3) . 2_575 ?
Zr2 Zr4 Zr2 90.46(4) . 2_575 ?
Zr3 O1 Zr1 115.5(3) . 2_575 ?
Zr3 O1 Zr2 115.3(3) . . ?
Zr1 O1 Zr2 116.6(3) 2_575 . ?
Zr2 O2 Zr1 104.7(2) . . ?
Zr2 O2 Zr3 99.9(3) . . ?
Zr1 O2 Zr3 99.4(3) . . ?
Zr2 O2 H2 116.7 . . ?
Zr1 O2 H2 116.7 . . ?
Zr3 O2 H2 116.7 . . ?
Zr1 O3 Zr2 104.4(2) 2_575 . ?
Zr1 O3 Zr4 100.6(3) 2_575 . ?
Zr2 O3 Zr4 100.5(3) . . ?
Zr1 O3 H3 116.3 2_575 . ?
Zr2 O3 H3 116.3 . . ?
Zr4 O3 H3 116.3 . . ?
Zr4 O4 Zr1 115.8(3) . . ?
Zr4 O4 Zr2 116.3(3) . . ?
Zr1 O4 Zr2 116.5(3) . . ?
Zr1 O1W H1WA 125.7 . . ?
Zr1 O1W H1WB 118.4 . . ?
H1WA O1W H1WB 103.4 . . ?
Zr1 O2W H2WA 124.3 . . ?
Zr1 O2W H2WB 125.9 . . ?
H2WA O2W H2WB 103.7 . . ?
Zr2 O3W H3WA 123.4 . . ?
Zr2 O3W H3WB 131.9 . . ?
H3WA O3W H3WB 104.6 . . ?
Zr2 O4W H4WA 132.9 . . ?
Zr2 O4W H4WB 121.7 . . ?
H4WA O4W H4WB 105.2 . . ?
O18 C11 O19 124.9(11) . . ?
O18 C11 C12 120.1(10) . . ?
O19 C11 C12 114.9(10) . . ?
C11 C12 N13 109.8(9) . . ?
C11 C12 C14 104.7(9) . . ?
N13 C12 C14 110.6(9) . . ?
C11 C12 H12 110.5 . . ?
N13 C12 H12 110.5 . . ?
C14 C12 H12 110.5 . . ?
C12 N13 H13A 109.5 . . ?
C12 N13 H13B 109.5 . . ?
H13A N13 H13B 109.5 . . ?
C12 N13 H13C 109.5 . . ?
H13A N13 H13C 109.5 . . ?
H13B N13 H13C 109.5 . . ?
C15 C14 C12 116.9(9) . . ?
C15 C14 H14A 108.1 . . ?
C12 C14 H14A 108.1 . . ?
C15 C14 H14B 108.1 . . ?
C12 C14 H14B 108.1 . . ?
H14A C14 H14B 107.3 . . ?
C16 C15 C20 116.0(10) . . ?
C16 C15 C14 122.4(11) . . ?
C20 C15 C14 121.1(11) . . ?
C15 C16 C17 123.8(12) . . ?
C15 C16 H16 118.1 . . ?
C17 C16 H16 118.1 . . ?
C18 C17 C16 117.3(11) . . ?
C18 C17 H17 121.3 . . ?
C16 C17 H17 121.3 . . ?
C17 C18 O17 121.9(10) . . ?
C17 C18 C19 122.0(11) . . ?
O17 C18 C19 116.1(11) . . ?
C20 C19 C18 117.9(11) . . ?
C20 C19 H19 121.0 . . ?
C18 C19 H19 121.0 . . ?
C19 C20 C15 122.9(11) . . ?
C19 C20 H20 118.5 . . ?
C15 C20 H20 118.5 . . ?
C18 O17 H17A 118.0 . . ?
C11 O18 Zr1 134.5(7) . . ?
C11 O19 Zr3 130.8(7) . . ?
O29 C21 O28 127.2(10) . . ?
O29 C21 C22 116.9(9) . . ?
O28 C21 C22 115.8(10) . . ?
N23 C22 C24 112.8(9) . . ?
N23 C22 C21 108.2(9) . . ?
C24 C22 C21 113.4(9) . . ?
N23 C22 H22 107.4 . . ?
C24 C22 H22 107.4 . . ?
C21 C22 H22 107.4 . . ?
C22 N23 H23A 109.5 . . ?
C22 N23 H23B 109.5 . . ?
H23A N23 H23B 109.5 . . ?
C22 N23 H23C 109.5 . . ?
H23A N23 H23C 109.5 . . ?
H23B N23 H23C 109.5 . . ?
C25 C24 C22 111.3(9) . . ?
C25 C24 H24A 109.4 . . ?
C22 C24 H24A 109.4 . . ?
C25 C24 H24B 109.4 . . ?
C22 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
C26 C25 C30 118.6(11) . . ?
C26 C25 C24 119.4(10) . . ?
C30 C25 C24 121.9(11) . . ?
C25 C26 C27 120.4(11) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C28 C27 C26 120.0(11) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C29 121.1(11) . . ?
C27 C28 O27 116.7(11) . . ?
C29 C28 O27 122.2(11) . . ?
C28 C29 C30 119.2(11) . . ?
C28 C29 H29 120.4 . . ?
C30 C29 H29 120.4 . . ?
C25 C30 C29 120.8(11) . . ?
C25 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C28 O27 H27A 114.2 . . ?
C21 O28 Zr2 134.3(7) . . ?
C21 O29 Zr3 131.2(7) . . ?
O38 C31 O39 127.2(10) . . ?
O38 C31 C32 118.1(9) . . ?
O39 C31 C32 114.7(9) . . ?
N33 C32 C31 108.0(9) . . ?
N33 C32 C34 111.6(9) . . ?
C31 C32 C34 110.7(9) . . ?
N33 C32 H32 108.8 . . ?
C31 C32 H32 108.8 . . ?
C34 C32 H32 108.8 . . ?
C32 N33 H33A 109.5 . . ?
C32 N33 H33B 109.5 . . ?
H33A N33 H33B 109.5 . . ?
C32 N33 H33C 109.5 . . ?
H33A N33 H33C 109.5 . . ?
H33B N33 H33C 109.5 . . ?
C35 C34 C32 111.9(10) . . ?
C35 C34 H34A 109.2 . . ?
C32 C34 H34A 109.2 . . ?
C35 C34 H34B 109.2 . . ?
C32 C34 H34B 109.2 . . ?
H34A C34 H34B 107.9 . . ?
C36 C35 C40 117.0(11) . . ?
C36 C35 C34 122.4(11) . . ?
C40 C35 C34 120.6(10) . . ?
C37 C36 C35 121.5(12) . . ?
C37 C36 H36 119.3 . . ?
C35 C36 H36 119.3 . . ?
C36 C37 C38 120.1(12) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
C39 C38 O37 118.1(13) . . ?
C39 C38 C37 119.3(12) . . ?
O37 C38 C37 122.6(12) . . ?
C38 C39 C40 121.5(12) . . ?
C38 C39 H39 119.3 . . ?
C40 C39 H39 119.3 . . ?
C39 C40 C35 120.5(11) . . ?
C39 C40 H40 119.8 . . ?
C35 C40 H40 119.8 . . ?
C38 O37 H37A 111.1 . . ?
C31 O38 Zr1 133.8(7) . . ?
C31 O39 Zr4 130.7(7) . . ?
O49 C41 O48 127.9(10) . . ?
O49 C41 C42 116.9(9) . . ?
O48 C41 C42 115.2(10) . . ?
N43 C42 C41 107.8(8) . . ?
N43 C42 C44 110.6(9) . . ?
C41 C42 C44 113.9(9) . . ?
N43 C42 H42 108.1 . . ?
C41 C42 H42 108.1 . . ?
C44 C42 H42 108.1 . . ?
C42 N43 H43A 109.5 . . ?
C42 N43 H43B 109.5 . . ?
H43A N43 H43B 109.5 . . ?
C42 N43 H43C 109.5 . . ?
H43A N43 H43C 109.5 . . ?
H43B N43 H43C 109.5 . . ?
C45 C44 C42 113.6(10) . . ?
C45 C44 H44A 108.8 . . ?
C42 C44 H44A 108.8 . . ?
C45 C44 H44B 108.8 . . ?
C42 C44 H44B 108.8 . . ?
H44A C44 H44B 107.7 . . ?
C46 C45 C50 117.4(13) . . ?
C46 C45 C44 122.0(13) . . ?
C50 C45 C44 120.6(12) . . ?
C45 C46 C47 121.2(16) . . ?
C45 C46 H46 119.4 . . ?
C47 C46 H46 119.4 . . ?
C48 C47 C46 120.6(16) . . ?
C48 C47 H47 119.7 . . ?
C46 C47 H47 119.7 . . ?
C47 C48 C49 120.8(15) . . ?
C47 C48 O47 120(2) . . ?
C49 C48 O47 119(2) . . ?
C48 C49 C50 118.5(16) . . ?
C48 C49 H49 120.8 . . ?
C50 C49 H49 120.8 . . ?
C45 C50 C49 121.5(16) . . ?
C45 C50 H50 119.3 . . ?
C49 C50 H50 119.3 . . ?
C48 O47 H47A 117.8 . . ?
C41 O48 Zr2 134.4(7) . . ?
C41 O49 Zr4 130.3(7) . . ?
O5 Zr5 O8 92.5(3) . . ?
O5 Zr5 O5W 98.1(3) . . ?
O8 Zr5 O5W 143.9(3) . . ?
O5 Zr5 O6W 145.0(3) . . ?
O8 Zr5 O6W 99.7(3) . . ?
O5W Zr5 O6W 91.2(3) . . ?
O5 Zr5 O6 73.1(3) . . ?
O8 Zr5 O6 69.7(2) . . ?
O5W Zr5 O6 146.4(3) . . ?
O6W Zr5 O6 80.5(3) . . ?
O5 Zr5 O7 69.5(2) . 2_565 ?
O8 Zr5 O7 72.3(3) . 2_565 ?
O5W Zr5 O7 79.3(3) . 2_565 ?
O6W Zr5 O7 145.5(3) . 2_565 ?
O6 Zr5 O7 124.4(3) . 2_565 ?
O5 Zr5 O78 144.1(3) . . ?
O8 Zr5 O78 77.6(3) . . ?
O5W Zr5 O78 73.7(3) . . ?
O6W Zr5 O78 70.9(3) . . ?
O6 Zr5 O78 131.7(3) . . ?
O7 Zr5 O78 74.7(3) 2_565 . ?
O5 Zr5 O58 78.0(3) . . ?
O8 Zr5 O58 144.6(3) . . ?
O5W Zr5 O58 71.6(3) . . ?
O6W Zr5 O58 73.0(3) . . ?
O6 Zr5 O58 74.8(2) . . ?
O7 Zr5 O58 132.3(3) 2_565 . ?
O78 Zr5 O58 128.5(2) . . ?
O5 Zr5 Zr8 81.75(19) . . ?
O8 Zr5 Zr8 31.47(19) . . ?
O5W Zr5 Zr8 116.41(19) . . ?
O6W Zr5 Zr8 123.77(19) . . ?
O6 Zr5 Zr8 94.83(18) . . ?
O7 Zr5 Zr8 40.82(17) 2_565 . ?
O78 Zr5 Zr8 71.83(18) . . ?
O58 Zr5 Zr8 159.24(19) . . ?
O5 Zr5 Zr7 31.74(18) . . ?
O8 Zr5 Zr7 82.92(18) . . ?
O5W Zr5 Zr7 122.13(19) . . ?
O6W Zr5 Zr7 117.38(19) . . ?
O6 Zr5 Zr7 41.52(19) . . ?
O7 Zr5 Zr7 95.28(18) 2_565 . ?
O78 Zr5 Zr7 159.99(18) . . ?
O58 Zr5 Zr7 71.07(18) . . ?
Zr8 Zr5 Zr7 89.19(3) . . ?
O5 Zr5 Zr6 31.79(18) . 2_565 ?
O8 Zr5 Zr6 82.7(2) . 2_565 ?
O5W Zr5 Zr6 88.29(19) . 2_565 ?
O6W Zr5 Zr6 176.40(19) . 2_565 ?
O6 Zr5 Zr6 98.00(19) . 2_565 ?
O7 Zr5 Zr6 37.74(17) 2_565 2_565 ?
O78 Zr5 Zr6 112.35(19) . 2_565 ?
O58 Zr5 Zr6 103.47(19) . 2_565 ?
Zr8 Zr5 Zr6 59.50(2) . 2_565 ?
Zr7 Zr5 Zr6 60.13(2) . 2_565 ?
O5 Zr5 Zr6 82.46(19) . . ?
O8 Zr5 Zr6 31.89(18) . . ?
O5W Zr5 Zr6 175.71(19) . . ?
O6W Zr5 Zr6 90.7(2) . . ?
O6 Zr5 Zr6 37.85(17) . . ?
O7 Zr5 Zr6 96.96(17) 2_565 . ?
O78 Zr5 Zr6 103.37(18) . . ?
O58 Zr5 Zr6 112.67(18) . . ?
Zr8 Zr5 Zr6 59.40(2) . . ?
Zr7 Zr5 Zr6 60.03(2) . . ?
Zr6 Zr5 Zr6 90.00(3) 2_565 . ?
O5 Zr6 O8 92.5(3) 2_565 . ?
O5 Zr6 O8W 99.2(3) 2_565 . ?
O8 Zr6 O8W 146.4(3) . . ?
O5 Zr6 O7W 145.9(3) 2_565 . ?
O8 Zr6 O7W 92.1(3) . . ?
O8W Zr6 O7W 95.5(3) . . ?
O5 Zr6 O68 79.6(3) 2_565 . ?
O8 Zr6 O68 142.6(3) . . ?
O8W Zr6 O68 70.9(3) . . ?
O7W Zr6 O68 76.4(3) . . ?
O5 Zr6 O7 69.8(2) 2_565 . ?
O8 Zr6 O7 72.8(3) . . ?
O8W Zr6 O7 81.8(3) . . ?
O7W Zr6 O7 143.2(3) . . ?
O68 Zr6 O7 134.8(3) . . ?
O5 Zr6 O6 72.7(3) 2_565 . ?
O8 Zr6 O6 69.2(2) . . ?
O8W Zr6 O6 144.4(3) . . ?
O7W Zr6 O6 77.5(3) . . ?
O68 Zr6 O6 73.6(3) . . ?
O7 Zr6 O6 124.2(2) . . ?
O5 Zr6 O88 142.7(3) 2_565 . ?
O8 Zr6 O88 79.3(3) . . ?
O8W Zr6 O88 72.3(3) . . ?
O7W Zr6 O88 71.2(3) . . ?
O68 Zr6 O88 127.5(2) . . ?
O7 Zr6 O88 73.1(2) . . ?
O6 Zr6 O88 134.3(3) . . ?
O5 Zr6 Zr8 82.03(19) 2_565 . ?
O8 Zr6 Zr8 31.81(19) . . ?
O8W Zr6 Zr8 119.0(2) . . ?
O7W Zr6 Zr8 116.9(2) . . ?
O68 Zr6 Zr8 160.50(19) . . ?
O7 Zr6 Zr8 41.04(17) . . ?
O6 Zr6 Zr8 94.67(18) . . ?
O88 Zr6 Zr8 71.89(18) . . ?
O5 Zr6 Zr7 31.45(19) 2_565 . ?
O8 Zr6 Zr7 82.59(19) . . ?
O8W Zr6 Zr7 122.1(2) . . ?
O7W Zr6 Zr7 116.30(19) . . ?
O68 Zr6 Zr7 71.66(19) . . ?
O7 Zr6 Zr7 95.26(17) . . ?
O6 Zr6 Zr7 41.35(19) . . ?
O88 Zr6 Zr7 160.72(18) . . ?
Zr8 Zr6 Zr7 89.18(3) . . ?
O5 Zr6 Zr5 31.63(18) 2_565 2_565 ?
O8 Zr6 Zr5 83.1(2) . 2_565 ?
O8W Zr6 Zr5 90.5(2) . 2_565 ?
O7W Zr6 Zr5 174.02(19) . 2_565 ?
O68 Zr6 Zr5 105.38(19) . 2_565 ?
O7 Zr6 Zr5 38.17(16) . 2_565 ?
O6 Zr6 Zr5 97.46(19) . 2_565 ?
O88 Zr6 Zr5 111.10(18) . 2_565 ?
Zr8 Zr6 Zr5 59.93(2) . 2_565 ?
Zr7 Zr6 Zr5 59.69(2) . 2_565 ?
O5 Zr6 Zr5 82.13(19) 2_565 . ?
O8 Zr6 Zr5 31.98(18) . . ?
O8W Zr6 Zr5 178.1(2) . . ?
O7W Zr6 Zr5 84.04(19) . . ?
O68 Zr6 Zr5 110.71(19) . . ?
O7 Zr6 Zr5 97.47(17) . . ?
O6 Zr6 Zr5 37.23(17) . . ?
O88 Zr6 Zr5 105.85(18) . . ?
Zr8 Zr6 Zr5 59.84(2) . . ?
Zr7 Zr6 Zr5 59.60(2) . . ?
Zr5 Zr6 Zr5 90.00(3) 2_565 . ?
O5 Zr7 O5 92.6(4) 2_565 . ?
O5 Zr7 O59 142.6(3) 2_565 . ?
O5 Zr7 O59 85.3(3) . . ?
O5 Zr7 O59 85.3(3) 2_565 2_565 ?
O5 Zr7 O59 142.6(3) . 2_565 ?
O59 Zr7 O59 117.9(4) . 2_565 ?
O5 Zr7 O69 83.2(3) 2_565 . ?
O5 Zr7 O69 143.6(3) . . ?
O59 Zr7 O69 76.9(3) . . ?
O59 Zr7 O69 73.4(3) 2_565 . ?
O5 Zr7 O69 143.6(3) 2_565 2_565 ?
O5 Zr7 O69 83.2(3) . 2_565 ?
O59 Zr7 O69 73.4(3) . 2_565 ?
O59 Zr7 O69 77.0(3) 2_565 2_565 ?
O69 Zr7 O69 120.4(4) . 2_565 ?
O5 Zr7 O6 70.1(2) 2_565 2_565 ?
O5 Zr7 O6 70.5(2) . 2_565 ?
O59 Zr7 O6 141.5(3) . 2_565 ?
O59 Zr7 O6 73.7(2) 2_565 2_565 ?
O69 Zr7 O6 138.9(2) . 2_565 ?
O69 Zr7 O6 74.4(3) 2_565 2_565 ?
O5 Zr7 O6 70.5(2) 2_565 . ?
O5 Zr7 O6 70.1(2) . . ?
O59 Zr7 O6 73.7(2) . . ?
O59 Zr7 O6 141.5(3) 2_565 . ?
O69 Zr7 O6 74.4(3) . . ?
O69 Zr7 O6 138.9(2) 2_565 . ?
O6 Zr7 O6 121.7(3) 2_565 . ?
O5 Zr7 Zr5 83.0(2) 2_565 . ?
O5 Zr7 Zr5 31.86(18) . . ?
O59 Zr7 Zr5 75.68(19) . . ?
O59 Zr7 Zr5 166.4(2) 2_565 . ?
O69 Zr7 Zr5 112.00(19) . . ?
O69 Zr7 Zr5 108.87(19) 2_565 . ?
O6 Zr7 Zr5 95.67(17) 2_565 . ?
O6 Zr7 Zr5 38.41(16) . . ?
O5 Zr7 Zr5 31.86(18) 2_565 2_565 ?
O5 Zr7 Zr5 83.0(2) . 2_565 ?
O59 Zr7 Zr5 166.4(2) . 2_565 ?
O59 Zr7 Zr5 75.68(19) 2_565 2_565 ?
O69 Zr7 Zr5 108.87(19) . 2_565 ?
O69 Zr7 Zr5 112.00(19) 2_565 2_565 ?
O6 Zr7 Zr5 38.41(16) 2_565 2_565 ?
O6 Zr7 Zr5 95.67(17) . 2_565 ?
Zr5 Zr7 Zr5 90.73(4) . 2_565 ?
O5 Zr7 Zr6 82.85(19) 2_565 2_565 ?
O5 Zr7 Zr6 31.73(19) . 2_565 ?
O59 Zr7 Zr6 111.3(2) . 2_565 ?
O59 Zr7 Zr6 111.42(19) 2_565 2_565 ?
O69 Zr7 Zr6 164.79(19) . 2_565 ?
O69 Zr7 Zr6 74.71(19) 2_565 2_565 ?
O6 Zr7 Zr6 38.89(16) 2_565 2_565 ?
O6 Zr7 Zr6 95.19(17) . 2_565 ?
Zr5 Zr7 Zr6 60.18(3) . 2_565 ?
Zr5 Zr7 Zr6 60.37(3) 2_565 2_565 ?
O5 Zr7 Zr6 31.73(19) 2_565 . ?
O5 Zr7 Zr6 82.85(19) . . ?
O59 Zr7 Zr6 111.42(19) . . ?
O59 Zr7 Zr6 111.3(2) 2_565 . ?
O69 Zr7 Zr6 74.71(19) . . ?
O69 Zr7 Zr6 164.79(19) 2_565 . ?
O6 Zr7 Zr6 95.19(17) 2_565 . ?
O6 Zr7 Zr6 38.89(16) . . ?
Zr5 Zr7 Zr6 60.37(3) . . ?
Zr5 Zr7 Zr6 60.18(3) 2_565 . ?
Zr6 Zr7 Zr6 90.21(4) 2_565 . ?
O8 Zr8 O8 95.2(4) . 2_565 ?
O8 Zr8 O89 144.6(3) . 2_565 ?
O8 Zr8 O89 83.8(3) 2_565 2_565 ?
O8 Zr8 O89 83.8(3) . . ?
O8 Zr8 O89 144.6(3) 2_565 . ?
O89 Zr8 O89 116.8(4) 2_565 . ?
O8 Zr8 O79 83.6(3) . . ?
O8 Zr8 O79 142.9(3) 2_565 . ?
O89 Zr8 O79 76.7(3) 2_565 . ?
O89 Zr8 O79 72.3(3) . . ?
O8 Zr8 O79 142.9(3) . 2_565 ?
O8 Zr8 O79 83.6(3) 2_565 2_565 ?
O89 Zr8 O79 72.3(3) 2_565 2_565 ?
O89 Zr8 O79 76.7(3) . 2_565 ?
O79 Zr8 O79 118.8(3) . 2_565 ?
O8 Zr8 O7 71.4(2) . 2_565 ?
O8 Zr8 O7 71.4(2) 2_565 2_565 ?
O89 Zr8 O7 74.8(2) 2_565 2_565 ?
O89 Zr8 O7 139.3(2) . 2_565 ?
O79 Zr8 O7 73.2(2) . 2_565 ?
O79 Zr8 O7 140.4(2) 2_565 2_565 ?
O8 Zr8 O7 71.4(2) . . ?
O8 Zr8 O7 71.4(2) 2_565 . ?
O89 Zr8 O7 139.3(2) 2_565 . ?
O89 Zr8 O7 74.8(2) . . ?
O79 Zr8 O7 140.4(2) . . ?
O79 Zr8 O7 73.2(2) 2_565 . ?
O7 Zr8 O7 123.5(3) 2_565 . ?
O8 Zr8 Zr6 84.4(2) . 2_565 ?
O8 Zr8 Zr6 32.53(18) 2_565 2_565 ?
O89 Zr8 Zr6 75.94(18) 2_565 2_565 ?
O89 Zr8 Zr6 167.19(18) . 2_565 ?
O79 Zr8 Zr6 111.10(18) . 2_565 ?
O79 Zr8 Zr6 110.53(18) 2_565 2_565 ?
O7 Zr8 Zr6 38.91(17) 2_565 2_565 ?
O7 Zr8 Zr6 96.73(16) . 2_565 ?
O8 Zr8 Zr6 32.53(18) . . ?
O8 Zr8 Zr6 84.3(2) 2_565 . ?
O89 Zr8 Zr6 167.19(18) 2_565 . ?
O89 Zr8 Zr6 75.94(18) . . ?
O79 Zr8 Zr6 110.53(18) . . ?
O79 Zr8 Zr6 111.10(18) 2_565 . ?
O7 Zr8 Zr6 96.73(16) 2_565 . ?
O7 Zr8 Zr6 38.91(17) . . ?
Zr6 Zr8 Zr6 91.42(4) 2_565 . ?
O8 Zr8 Zr5 32.27(19) . . ?
O8 Zr8 Zr5 84.24(19) 2_565 . ?
O89 Zr8 Zr5 113.06(17) 2_565 . ?
O89 Zr8 Zr5 110.12(18) . . ?
O79 Zr8 Zr5 75.14(17) . . ?
O79 Zr8 Zr5 166.04(18) 2_565 . ?
O7 Zr8 Zr5 39.16(16) 2_565 . ?
O7 Zr8 Zr5 96.40(17) . . ?
Zr6 Zr8 Zr5 60.57(3) 2_565 . ?
Zr6 Zr8 Zr5 60.76(3) . . ?
O8 Zr8 Zr5 84.24(19) . 2_565 ?
O8 Zr8 Zr5 32.27(19) 2_565 2_565 ?
O89 Zr8 Zr5 110.12(18) 2_565 2_565 ?
O89 Zr8 Zr5 113.06(17) . 2_565 ?
O79 Zr8 Zr5 166.04(18) . 2_565 ?
O79 Zr8 Zr5 75.14(17) 2_565 2_565 ?
O7 Zr8 Zr5 96.40(17) 2_565 2_565 ?
O7 Zr8 Zr5 39.16(16) . 2_565 ?
Zr6 Zr8 Zr5 60.76(3) 2_565 2_565 ?
Zr6 Zr8 Zr5 60.57(3) . 2_565 ?
Zr5 Zr8 Zr5 90.90(4) . 2_565 ?
Zr7 O5 Zr5 116.4(3) . . ?
Zr7 O5 Zr6 116.8(3) . 2_565 ?
Zr5 O5 Zr6 116.6(3) . 2_565 ?
Zr5 O6 Zr6 104.9(3) . . ?
Zr5 O6 Zr7 100.1(3) . . ?
Zr6 O6 Zr7 99.8(3) . . ?
Zr5 O6 H6 115.4 . . ?
Zr6 O6 H6 108.1 . . ?
Zr7 O6 H6 126.0 . . ?
Zr6 O7 Zr5 104.1(3) . 2_565 ?
Zr6 O7 Zr8 100.1(3) . . ?
Zr5 O7 Zr8 100.0(2) 2_565 . ?
Zr6 O7 H7 116.7 . . ?
Zr5 O7 H7 116.7 2_565 . ?
Zr8 O7 H7 116.7 . . ?
Zr8 O8 Zr6 115.7(3) . . ?
Zr8 O8 Zr5 116.3(3) . . ?
Zr6 O8 Zr5 116.1(3) . . ?
Zr5 O5W H51W 126.7 . . ?
Zr5 O5W H52W 125.9 . . ?
H51W O5W H52W 103.7 . . ?
Zr5 O6W H61W 118.3 . . ?
Zr5 O6W H62W 125.7 . . ?
H61W O6W H62W 100.9 . . ?
Zr6 O7W H71W 118.8 . . ?
Zr6 O7W H72W 133.4 . . ?
H71W O7W H72W 101.2 . . ?
Zr6 O8W H81W 121.4 . . ?
Zr6 O8W H82W 132.1 . . ?
H81W O8W H82W 106.5 . . ?
O59 C51 O58 126.8(10) . . ?
O59 C51 C52 116.7(9) . . ?
O58 C51 C52 116.4(10) . . ?
N53 C52 C51 110.3(9) . . ?
N53 C52 C54 110.3(9) . . ?
C51 C52 C54 110.0(9) . . ?
N53 C52 H52 108.7 . . ?
C51 C52 H52 108.7 . . ?
C54 C52 H52 108.7 . . ?
C52 N53 H53A 109.5 . . ?
C52 N53 H53B 109.5 . . ?
H53A N53 H53B 109.5 . . ?
C52 N53 H53C 109.5 . . ?
H53A N53 H53C 109.5 . . ?
H53B N53 H53C 109.5 . . ?
C52 C54 C55 113.3(9) . . ?
C52 C54 H54A 108.9 . . ?
C55 C54 H54A 108.9 . . ?
C52 C54 H54B 108.9 . . ?
C55 C54 H54B 108.9 . . ?
H54A C54 H54B 107.7 . . ?
C60 C55 C56 119.4(11) . . ?
C60 C55 C54 121.6(10) . . ?
C56 C55 C54 119.1(10) . . ?
C57 C56 C55 120.1(11) . . ?
C57 C56 H56 119.9 . . ?
C55 C56 H56 119.9 . . ?
C58 C57 C56 120.3(12) . . ?
C58 C57 H57 119.9 . . ?
C56 C57 H57 119.9 . . ?
C57 C58 O57 123.1(11) . . ?
C57 C58 C59 120.1(11) . . ?
O57 C58 C59 116.7(10) . . ?
C58 C59 C60 119.8(11) . . ?
C58 C59 H59 120.1 . . ?
C60 C59 H59 120.1 . . ?
C55 C60 C59 120.2(12) . . ?
C55 C60 H60 119.9 . . ?
C59 C60 H60 119.9 . . ?
C58 O57 H57A 109.5 . . ?
C51 O58 Zr5 133.9(7) . . ?
C51 O59 Zr7 130.8(7) . . ?
O69 C61 O68 126.1(10) . . ?
O69 C61 C62 118.3(9) . . ?
O68 C61 C62 115.4(9) . . ?
N63 C62 C61 107.7(8) . . ?
N63 C62 C64 109.9(9) . . ?
C61 C62 C64 114.0(9) . . ?
N63 C62 H62 108.4 . . ?
C61 C62 H62 108.4 . . ?
C64 C62 H62 108.4 . . ?
C62 N63 H63A 109.5 . . ?
C62 N63 H63B 109.5 . . ?
H63A N63 H63B 109.5 . . ?
C62 N63 H63C 109.5 . . ?
H63A N63 H63C 109.5 . . ?
H63B N63 H63C 109.5 . . ?
C65 C64 C62 114.4(10) . . ?
C65 C64 H64A 108.7 . . ?
C62 C64 H64A 108.7 . . ?
C65 C64 H64B 108.7 . . ?
C62 C64 H64B 108.7 . . ?
H64A C64 H64B 107.6 . . ?
C66 C65 C70 118.9(11) . . ?
C66 C65 C64 120.6(11) . . ?
C70 C65 C64 120.4(11) . . ?
C67 C66 C65 119.7(12) . . ?
C67 C66 H66 120.1 . . ?
C65 C66 H66 120.1 . . ?
C66 C67 C68 121.9(13) . . ?
C66 C67 H67 119.0 . . ?
C68 C67 H67 119.0 . . ?
C69 C68 O67 122.4(12) . . ?
C69 C68 C67 118.2(12) . . ?
O67 C68 C67 119.4(12) . . ?
C70 C69 C68 120.2(11) . . ?
C70 C69 H69 119.9 . . ?
C68 C69 H69 119.9 . . ?
C69 C70 C65 121.0(12) . . ?
C69 C70 H70 119.5 . . ?
C65 C70 H70 119.5 . . ?
C68 O67 H67A 115.9 . . ?
C61 O68 Zr6 135.8(7) . . ?
C61 O69 Zr7 131.5(7) . . ?
O79 C71 O78 126.6(10) . . ?
O79 C71 C72 116.1(9) . . ?
O78 C71 C72 117.3(9) . . ?
N73 C72 C71 109.5(8) . . ?
N73 C72 C74 110.3(9) . . ?
C71 C72 C74 109.4(9) . . ?
N73 C72 H72 109.2 . . ?
C71 C72 H72 109.2 . . ?
C74 C72 H72 109.2 . . ?
C72 N73 H73A 109.5 . . ?
C72 N73 H73B 109.5 . . ?
H73A N73 H73B 109.5 . . ?
C72 N73 H73C 109.5 . . ?
H73A N73 H73C 109.5 . . ?
H73B N73 H73C 109.5 . . ?
C75 C74 C72 114.4(10) . . ?
C75 C74 H74A 108.7 . . ?
C72 C74 H74A 108.7 . . ?
C75 C74 H74B 108.7 . . ?
C72 C74 H74B 108.7 . . ?
H74A C74 H74B 107.6 . . ?
C80 C75 C76 116.5(12) . . ?
C80 C75 C74 122.7(11) . . ?
C76 C75 C74 120.8(11) . . ?
C75 C76 C77 121.7(13) . . ?
C75 C76 H76 119.2 . . ?
C77 C76 H76 119.2 . . ?
C78 C77 C76 119.6(13) . . ?
C78 C77 H77 120.2 . . ?
C76 C77 H77 120.2 . . ?
C77 C78 C79 120.2(13) . . ?
C77 C78 O77 122.1(12) . . ?
C79 C78 O77 117.6(12) . . ?
C78 C79 C80 120.6(12) . . ?
C78 C79 H79 119.7 . . ?
C80 C79 H79 119.7 . . ?
C79 C80 C75 121.3(12) . . ?
C79 C80 H80 119.3 . . ?
C75 C80 H80 119.3 . . ?
C78 O77 H77A 111.9 . . ?
C71 O78 Zr5 134.8(7) . . ?
C71 O79 Zr8 130.6(7) . . ?
O88 C81 O89 125.7(10) . . ?
O88 C81 C82 117.7(10) . . ?
O89 C81 C82 116.6(9) . . ?
N83 C82 C81 107.6(9) . . ?
N83 C82 C84 111.0(9) . . ?
C81 C82 C84 112.2(9) . . ?
N83 C82 H82 108.7 . . ?
C81 C82 H82 108.7 . . ?
C84 C82 H82 108.7 . . ?
C82 N83 H83A 109.5 . . ?
C82 N83 H83B 109.5 . . ?
H83A N83 H83B 109.5 . . ?
C82 N83 H83C 109.5 . . ?
H83A N83 H83C 109.5 . . ?
H83B N83 H83C 109.5 . . ?
C85 C84 C82 112.9(10) . . ?
C85 C84 H84A 109.0 . . ?
C82 C84 H84A 109.0 . . ?
C85 C84 H84B 109.0 . . ?
C82 C84 H84B 109.0 . . ?
H84A C84 H84B 107.8 . . ?
C90 C85 C86 118.0(10) . . ?
C90 C85 C84 121.9(10) . . ?
C86 C85 C84 120.1(10) . . ?
C87 C86 C85 120.4(10) . . ?
C87 C86 H86 119.8 . . ?
C85 C86 H86 119.8 . . ?
C88 C87 C86 120.5(11) . . ?
C88 C87 H87 119.7 . . ?
C86 C87 H87 119.7 . . ?
C87 C88 C89 120.4(11) . . ?
C87 C88 O87 117.7(10) . . ?
C89 C88 O87 121.8(10) . . ?
C88 C89 C90 119.6(11) . . ?
C88 C89 H89 120.2 . . ?
C90 C89 H89 120.2 . . ?
C85 C90 C89 121.1(11) . . ?
C85 C90 H90 119.5 . . ?
C89 C90 H90 119.5 . . ?
C88 O87 H87A 109.5 . . ?
C81 O88 Zr6 135.0(7) . . ?
C81 O89 Zr8 131.4(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
O18 C11 C12 N13 -8.0(14) . . . . ?
O19 C11 C12 N13 174.7(9) . . . . ?
O18 C11 C12 C14 110.8(11) . . . . ?
O19 C11 C12 C14 -66.5(12) . . . . ?
C11 C12 C14 C15 172.9(10) . . . . ?
N13 C12 C14 C15 -68.8(13) . . . . ?
C12 C14 C15 C16 -74.1(15) . . . . ?
C12 C14 C15 C20 114.4(13) . . . . ?
C20 C15 C16 C17 2.0(18) . . . . ?
C14 C15 C16 C17 -169.9(11) . . . . ?
C15 C16 C17 C18 1.1(18) . . . . ?
C16 C17 C18 O17 175.7(10) . . . . ?
C16 C17 C18 C19 -4.1(18) . . . . ?
C17 C18 C19 C20 3.6(18) . . . . ?
O17 C18 C19 C20 -176.2(10) . . . . ?
C18 C19 C20 C15 -0.2(18) . . . . ?
C16 C15 C20 C19 -2.5(18) . . . . ?
C14 C15 C20 C19 169.5(11) . . . . ?
O19 C11 O18 Zr1 5.2(17) . . . . ?
C12 C11 O18 Zr1 -171.8(7) . . . . ?
O18 C11 O19 Zr3 -20.1(16) . . . . ?
C12 C11 O19 Zr3 157.0(7) . . . . ?
O29 C21 C22 N23 179.0(9) . . . . ?
O28 C21 C22 N23 3.3(14) . . . . ?
O29 C21 C22 C24 -55.0(13) . . . . ?
O28 C21 C22 C24 129.2(10) . . . . ?
N23 C22 C24 C25 -66.3(12) . . . . ?
C21 C22 C24 C25 170.2(9) . . . . ?
C22 C24 C25 C26 -72.1(14) . . . . ?
C22 C24 C25 C30 109.7(12) . . . . ?
C30 C25 C26 C27 -0.2(18) . . . . ?
C24 C25 C26 C27 -178.5(11) . . . . ?
C25 C26 C27 C28 0.6(19) . . . . ?
C26 C27 C28 C29 -0.1(19) . . . . ?
C26 C27 C28 O27 179.9(11) . . . . ?
C27 C28 C29 C30 -0.8(18) . . . . ?
O27 C28 C29 C30 179.2(11) . . . . ?
C26 C25 C30 C29 -0.7(17) . . . . ?
C24 C25 C30 C29 177.5(11) . . . . ?
C28 C29 C30 C25 1.2(18) . . . . ?
O29 C21 O28 Zr2 -2.6(18) . . . . ?
C22 C21 O28 Zr2 172.7(7) . . . . ?
O28 C21 O29 Zr3 6.5(17) . . . . ?
C22 C21 O29 Zr3 -168.7(7) . . . . ?
O38 C31 C32 N33 -11.5(13) . . . . ?
O39 C31 C32 N33 169.3(9) . . . . ?
O38 C31 C32 C34 110.9(11) . . . . ?
O39 C31 C32 C34 -68.3(12) . . . . ?
N33 C32 C34 C35 -60.6(12) . . . . ?
C31 C32 C34 C35 179.1(9) . . . . ?
C32 C34 C35 C36 -87.9(14) . . . . ?
C32 C34 C35 C40 90.3(14) . . . . ?
C40 C35 C36 C37 -1.0(19) . . . . ?
C34 C35 C36 C37 177.2(12) . . . . ?
C35 C36 C37 C38 1(2) . . . . ?
C36 C37 C38 C39 -3(2) . . . . ?
C36 C37 C38 O37 179.0(14) . . . . ?
O37 C38 C39 C40 -177.5(14) . . . . ?
C37 C38 C39 C40 4(2) . . . . ?
C38 C39 C40 C35 -4(2) . . . . ?
C36 C35 C40 C39 2.3(19) . . . . ?
C34 C35 C40 C39 -175.9(12) . . . . ?
O39 C31 O38 Zr1 -4.4(17) . . . . ?
C32 C31 O38 Zr1 176.6(7) . . . . ?
O38 C31 O39 Zr4 -7.6(16) . . . . ?
C32 C31 O39 Zr4 171.5(7) . . . . ?
O49 C41 C42 N43 -179.5(9) . . . . ?
O48 C41 C42 N43 0.7(13) . . . . ?
O49 C41 C42 C44 -56.4(14) . . . . ?
O48 C41 C42 C44 123.8(11) . . . . ?
N43 C42 C44 C45 -146.0(10) . . . . ?
C41 C42 C44 C45 92.5(12) . . . . ?
C42 C44 C45 C46 -115.7(13) . . . . ?
C42 C44 C45 C50 65.7(15) . . . . ?
C50 C45 C46 C47 0(2) . . . . ?
C44 C45 C46 C47 -178.8(13) . . . . ?
C45 C46 C47 C48 2(2) . . . . ?
C46 C47 C48 C49 -4(3) . . . . ?
C46 C47 C48 O47 179.6(15) . . . . ?
C47 C48 C49 C50 4(3) . . . . ?
O47 C48 C49 C50 -178.8(14) . . . . ?
C46 C45 C50 C49 1(2) . . . . ?
C44 C45 C50 C49 179.7(13) . . . . ?
C48 C49 C50 C45 -3(2) . . . . ?
O49 C41 O48 Zr2 -9.4(18) . . . . ?
C42 C41 O48 Zr2 170.4(7) . . . . ?
O48 C41 O49 Zr4 9.8(17) . . . . ?
C42 C41 O49 Zr4 -169.9(7) . . . . ?
O59 C51 C52 N53 -178.9(10) . . . . ?
O58 C51 C52 N53 -1.6(14) . . . . ?
O59 C51 C52 C54 -56.9(13) . . . . ?
O58 C51 C52 C54 120.4(11) . . . . ?
N53 C52 C54 C55 -55.7(12) . . . . ?
C51 C52 C54 C55 -177.6(9) . . . . ?
C52 C54 C55 C60 115.2(12) . . . . ?
C52 C54 C55 C56 -64.5(14) . . . . ?
C60 C55 C56 C57 3.8(18) . . . . ?
C54 C55 C56 C57 -176.5(11) . . . . ?
C55 C56 C57 C58 -0.9(19) . . . . ?
C56 C57 C58 O57 179.2(11) . . . . ?
C56 C57 C58 C59 -1.9(19) . . . . ?
C57 C58 C59 C60 2(2) . . . . ?
O57 C58 C59 C60 -179.1(11) . . . . ?
C56 C55 C60 C59 -3.8(19) . . . . ?
C54 C55 C60 C59 176.5(11) . . . . ?
C58 C59 C60 C55 1(2) . . . . ?
O59 C51 O58 Zr5 3.2(18) . . . . ?
C52 C51 O58 Zr5 -173.8(7) . . . . ?
O58 C51 O59 Zr7 -16.2(17) . . . . ?
C52 C51 O59 Zr7 160.8(7) . . . . ?
O69 C61 C62 N63 -154.7(10) . . . . ?
O68 C61 C62 N63 29.9(13) . . . . ?
O69 C61 C62 C64 -32.4(14) . . . . ?
O68 C61 C62 C64 152.2(10) . . . . ?
N63 C62 C64 C65 -144.3(10) . . . . ?
C61 C62 C64 C65 94.6(12) . . . . ?
C62 C64 C65 C66 -119.8(13) . . . . ?
C62 C64 C65 C70 62.7(14) . . . . ?
C70 C65 C66 C67 5(2) . . . . ?
C64 C65 C66 C67 -172.8(14) . . . . ?
C65 C66 C67 C68 -2(3) . . . . ?
C66 C67 C68 C69 -1(2) . . . . ?
C66 C67 C68 O67 178.6(15) . . . . ?
O67 C68 C69 C70 -177.8(11) . . . . ?
C67 C68 C69 C70 1(2) . . . . ?
C68 C69 C70 C65 0.9(18) . . . . ?
C66 C65 C70 C69 -4.1(18) . . . . ?
C64 C65 C70 C69 173.5(11) . . . . ?
O69 C61 O68 Zr6 7.3(17) . . . . ?
C62 C61 O68 Zr6 -177.7(7) . . . . ?
O68 C61 O69 Zr7 -3.4(16) . . . . ?
C62 C61 O69 Zr7 -178.2(7) . . . . ?
O79 C71 C72 N73 171.3(9) . . . . ?
O78 C71 C72 N73 -11.2(13) . . . . ?
O79 C71 C72 C74 -67.8(12) . . . . ?
O78 C71 C72 C74 109.8(10) . . . . ?
N73 C72 C74 C75 -61.4(12) . . . . ?
C71 C72 C74 C75 178.1(10) . . . . ?
C72 C74 C75 C80 98.2(14) . . . . ?
C72 C74 C75 C76 -82.7(14) . . . . ?
C80 C75 C76 C77 1.2(19) . . . . ?
C74 C75 C76 C77 -178.0(12) . . . . ?
C75 C76 C77 C78 -1(2) . . . . ?
C76 C77 C78 C79 1(2) . . . . ?
C76 C77 C78 O77 177.8(12) . . . . ?
C77 C78 C79 C80 -2(2) . . . . ?
O77 C78 C79 C80 -178.7(11) . . . . ?
C78 C79 C80 C75 2.3(19) . . . . ?
C76 C75 C80 C79 -2.1(18) . . . . ?
C74 C75 C80 C79 177.1(11) . . . . ?
O79 C71 O78 Zr5 -3.5(17) . . . . ?
C72 C71 O78 Zr5 179.2(7) . . . . ?
O78 C71 O79 Zr8 -8.4(16) . . . . ?
C72 C71 O79 Zr8 168.9(6) . . . . ?
O88 C81 C82 N83 11.0(14) . . . . ?
O89 C81 C82 N83 -171.1(9) . . . . ?
O88 C81 C82 C84 133.4(10) . . . . ?
O89 C81 C82 C84 -48.8(14) . . . . ?
N83 C82 C84 C85 -56.8(13) . . . . ?
C81 C82 C84 C85 -177.2(10) . . . . ?
C82 C84 C85 C90 100.9(13) . . . . ?
C82 C84 C85 C86 -80.6(14) . . . . ?
C90 C85 C86 C87 -2.6(17) . . . . ?
C84 C85 C86 C87 178.9(11) . . . . ?
C85 C86 C87 C88 1.7(18) . . . . ?
C86 C87 C88 C89 0.6(18) . . . . ?
C86 C87 C88 O87 177.7(11) . . . . ?
C87 C88 C89 C90 -2.0(18) . . . . ?
O87 C88 C89 C90 -179.0(11) . . . . ?
C86 C85 C90 C89 1.2(18) . . . . ?
C84 C85 C90 C89 179.7(11) . . . . ?
C88 C89 C90 C85 1.1(18) . . . . ?
O89 C81 O88 Zr6 2.1(17) . . . . ?
C82 C81 O88 Zr6 179.7(7) . . . . ?
O88 C81 O89 Zr8 1.3(16) . . . . ?
C82 C81 O89 Zr8 -176.4(7) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O2 H2 Cl12^a 1.00 2.00 2.998(11) 172.2 . yes
O2 H2 O35W^b 1.00 1.70 2.69(3) 171.7 . yes
O3 H3 O12W 1.00 1.72 2.721(10) 176.9 . yes
O1W H1WA O13W 0.86 1.88 2.737(11) 176.1 . yes
O1W H1WB Cl13^b 0.86 2.27 3.100(11) 161.8 . yes
O1W H1WB O34W^a 0.86 1.93 2.78(3) 170.4 . yes
O2W H2WA O14W 0.86 1.91 2.759(11) 171.3 . yes
O2W H2WB O15W 0.86 1.88 2.727(12) 170.6 . yes
O3W H3WA Cl3 0.85 2.20 3.046(8) 175.0 . yes
O3W H3WB Cl4 0.86 2.26 3.112(8) 172.8 . yes
O4W H4WA Cl1 0.85 2.35 3.130(8) 152.3 . yes
O4W H4WB O11W 0.85 1.86 2.704(11) 173.4 . yes
C12 H12 O30W 1.00 2.45 3.381(19) 154.7 1_556 yes
N13 H13A Cl13^b 0.91 2.32 3.224(13) 172.9 . yes
N13 H13A O34W^a 0.91 1.97 2.86(3) 167.1 . yes
N13 H13B O77 0.91 2.10 2.878(13) 142.6 2_575 yes
N13 H13C O14W 0.91 1.88 2.783(13) 171.5 . yes
O17 H17A Cl2 0.86 2.23 3.076(8) 173.0 . yes
N23 H23A O11W 0.91 1.94 2.849(12) 176.1 . yes
N23 H23B Cl3 0.91 2.22 3.087(10) 160.2 . yes
N23 H23C O87 0.91 2.06 2.838(12) 143.3 . yes
C24 H24A Cl12^a 0.99 2.95 3.615(14) 125.8 . yes
O27 H27A O27W 0.86 1.83 2.679(19) 173.4 . yes
C32 H32 Cl2 1.00 2.65 3.473(12) 139.7 1_554 yes
N33 H33A O15W 0.91 2.02 2.893(12) 159.2 . yes
N33 H33B O18W 0.91 2.13 2.790(13) 128.6 2_574 yes
N33 H33C O13W 0.91 1.96 2.868(14) 177.2 . yes
O37 H37A O23W 0.85 1.94 2.786(14) 174.1 . yes
N43 H43A Cl1 0.91 2.49 3.269(10) 143.3 . yes
N43 H43A O19W 0.91 2.57 3.131(14) 120.7 3_566 yes
N43 H43B O24W 0.91 1.89 2.785(14) 166.8 . yes
N43 H43C Cl4 0.91 2.33 3.233(10) 171.4 . yes
O47 H47A O30W 0.89 2.12 3.01(2) 179.5 . yes
O6 H6 Cl6 0.86 2.32 3.174(8) 174.3 . yes
O7 H7 Cl10 1.00 2.09 3.086(9) 171.2 . yes
O5W H51W O9W 0.85 1.86 2.704(10) 173.3 . yes
O5W H52W O10W 0.87 1.81 2.672(10) 174.9 . yes
O6W H61W Cl7 0.89 2.29 3.160(8) 167.0 . yes
O6W H62W O17W 0.86 1.82 2.676(11) 171.2 . yes
O7W H71W Cl6 0.88 2.17 3.030(8) 167.1 . yes
O7W H72W O16W 0.88 1.83 2.690(10) 165.9 . yes
O8W H81W Cl9 0.85 2.16 3.006(8) 169.5 . yes
O8W H82W O37W^a 0.86 1.88 2.687(18) 155.0 . yes
O8W H82W Cl14^b 0.86 2.29 3.138(11) 169.3 . yes
N53 H53A Cl7 0.91 2.31 3.187(11) 161.0 . yes
N53 H53B O33W 0.91 1.97 2.843(18) 160.6 . yes
N53 H53C O9W 0.91 1.97 2.874(14) 174.0 . yes
C57 H57 Cl5 0.95 2.86 3.619(13) 138.0 . yes
O57 H57A Cl5 0.84 2.38 3.206(9) 168.8 . yes
C62 H62 Cl9 1.00 2.88 3.493(12) 119.9 . yes
N63 H63A Cl4 0.91 2.86 3.362(10) 115.8 1_556 yes
N63 H63A Cl9 0.91 2.97 3.559(11) 123.5 . yes
N63 H63B O21W 0.91 1.93 2.794(13) 158.1 . yes
N63 H63C Cl3 0.91 2.98 3.403(10) 110.5 1_556 yes
N63 H63C Cl6 0.91 2.57 3.364(11) 145.9 . yes
C64 H64A Cl3 0.99 2.78 3.662(13) 149.1 1_556 yes
O67 H67A O29W 0.86 1.83 2.682(14) 172.2 . yes
N73 H73A O10W 0.91 1.92 2.815(12) 165.6 . yes
N73 H73B Cl5 0.91 2.60 3.307(10) 134.9 1_554 yes
N73 H73C O17W 0.91 2.06 2.955(13) 167.1 . yes
C74 H74A O17 0.99 2.64 3.325(15) 126.9 2_575 yes
O77 H77A Cl11^a 0.88 2.23 3.102(11) 176.5 . yes
O77 H77A O36W^b 0.88 2.13 2.954(19) 156.8 . yes
C82 H82 O17 1.00 2.59 3.461(14) 145.4 2_575 yes
N83 H83A O16W 0.91 1.97 2.860(12) 167.1 . yes
N83 H83B O27 0.91 2.07 2.825(12) 139.0 . yes
N83 H83C O37W^a 0.91 1.84 2.74(2) 171.5 . yes
N83 H83C Cl14^b 0.91 2.45 3.357(14) 173.5 . yes
C84 H84A Cl10 0.99 2.68 3.569(13) 149.1 . yes
O87 H87A O22W 0.84 1.79 2.600(12) 162.1 . yes

_refine_diff_density_max         1.324
_refine_diff_density_min         -1.026
_refine_diff_density_rms         0.142


####################################################################### 
# 
# 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_ZrPhe
_audit_block_doi                 10.5517/ccdc.csd.cc2jx6rf
_database_code_depnum_ccdc_archive 'CCDC 2350815'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/d4cy00969j 2024
loop_
_audit_author_name
_audit_author_address
'Oscar Castillo'
;University of the Basque Country
Spain
;
_audit_update_record             
;
2024-04-24 deposited with the CCDC.	2024-09-25 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_ZrPhe               
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: It is due to the twinned nature of the crystal specimen
;
_vrf_PLAT026_ZrPhe               
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        33% Check
RESPONSE: The small size and twinned nature of the crystal specimen is added to step decline of intensity of the diffraction peaks with the 2theta angle making difficult to obtain a high value for this ratio.
;
_vrf_PLAT220_ZrPhe               
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range       10.0 Ratio
RESPONSE: The compounds presents a high degree of disorder and perhaps this elongated ellipsoid could be a sign of an modelled disorder but we are afraid of overparametrizing to much the crystal structure.
;
# Added during the CSD deposition process: Wednesday 24 April 2024 08:22 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/7

_chemical_name_systematic        
"bis[Octa(mu-L-phenylalanine-kO:kO')tetra(mu3-3-hydroxido)tetra(mu3-oxido)Hexazirconium]dodecachloride-water (1/16.5)"
_chemical_formula_moiety         'C72 H108 Cl12 N8 O32 Zr6, 16.5(H2 O)'
_chemical_formula_sum            'C72 H141 Cl12 N8 O48.5 Zr6'
_chemical_formula_iupac          '[Zr6(C9H11NO2)8(OH)4(O)4(OH2)8]Cl12.16.5(H2O)'
_chemical_formula_weight         2867.64

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           197
_space_group_name_H-M_alt        'I 2 3'
_space_group_name_Hall           'I 2 2 3'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x, -y, -z'
'-x, y, -z'
'z, x, y'
'y, z, x'
'-z, -x, y'
'-y, z, -x'
'z, -x, -y'
'-y, -z, x'
'-z, x, -y'
'y, -z, -x'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'y+1/2, z+1/2, x+1/2'
'-z+1/2, -x+1/2, y+1/2'
'-y+1/2, z+1/2, -x+1/2'
'z+1/2, -x+1/2, -y+1/2'
'-y+1/2, -z+1/2, x+1/2'
'-z+1/2, x+1/2, -y+1/2'
'y+1/2, -z+1/2, -x+1/2'

_cell_length_a                   26.0034(3)
_cell_length_b                   26.0034(3)
_cell_length_c                   26.0034(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     17582.9(6)
_cell_formula_units_Z            6
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    14906
_cell_measurement_theta_min      2.215
_cell_measurement_theta_max      25.218

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_F_000             8766
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.859
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.945
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_reflns_number            14906
_diffrn_reflns_av_unetI/netI     0.3844
_diffrn_reflns_av_R_equivalents  0.2129
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.215
_diffrn_reflns_theta_max         25.218
_diffrn_reflns_theta_full        25.218
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             14906
_reflns_number_gt                4961
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.866
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

# SQUEEZE RESULTS (Version = 161022)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 0.000 0.000 0.000 1244 376 ' '
2 0.500 0.500 0.500 1244 376 ' '
3 0.250 0.250 0.250 14 0 ' '
4 0.250 0.250 0.750 14 0 ' '
5 0.250 0.750 0.250 14 0 ' '
6 0.250 0.750 0.750 14 0 ' '
7 0.750 0.250 0.750 14 0 ' '
8 0.750 0.250 0.250 14 0 ' '
9 0.750 0.750 0.250 14 0 ' '
10 0.750 0.750 0.750 14 0 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          'Refined as a 2-component twin.,Twin,SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0139P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 775 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(9)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         14906
_refine_ls_number_parameters     306
_refine_ls_number_restraints     102
_refine_ls_R_factor_all          0.1704
_refine_ls_R_factor_gt           0.0509
_refine_ls_wR_factor_ref         0.0906
_refine_ls_wR_factor_gt          0.0795
_refine_ls_goodness_of_fit_ref   0.643
_refine_ls_restrained_S_all      0.649
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.09607(6) 0.500000 0.000000 0.0151(5) Uani 1 2 d S T P . .
Zr2 Zr 0.000000 0.500000 -0.09609(6) 0.0146(5) Uani 1 2 d S T P . .
Zr3 Zr 0.000000 0.59515(6) 0.000000 0.0149(5) Uani 1 2 d S T P . .
O1W O 0.1534(3) 0.5013(5) -0.0608(3) 0.025(2) Uani 1 1 d . . . . .
H1WA H 0.159820 0.472090 -0.076760 0.038 Uiso 1 1 d . U . . .
H1WB H 0.181930 0.515500 -0.059460 0.038 Uiso 1 1 d . U . . .
O2W O -0.0615(3) 0.5010(5) -0.1537(3) 0.029(2) Uani 1 1 d . . . . .
H2WA H -0.071680 0.473010 -0.167430 0.044 Uiso 1 1 d . U . . .
H2WB H -0.047630 0.517560 -0.177830 0.044 Uiso 1 1 d . U . . .
O18 O 0.1334(3) 0.4223(3) 0.0016(7) 0.028(2) Uani 1 1 d . . . . .
O19 O 0.0719(3) 0.3617(3) -0.0022(6) 0.0159(19) Uani 1 1 d . . . . .
C11 C 0.1179(5) 0.3759(5) 0.0000(11) 0.030(3) Uani 1 1 d . U . . .
C12 C 0.1577(4) 0.3329(5) 0.0053(9) 0.028(4) Uani 1 1 d . . . . .
H12 H 0.147806 0.302388 -0.015858 0.034 Uiso 0.5 1 calc R U P A 1
H12A H 0.147873 0.303245 -0.017077 0.034 Uiso 0.5 1 calc R U P B 2
N13 N 0.2088(3) 0.3526(4) -0.0103(7) 0.043(5) Uani 1 1 d . . . . .
H13A H 0.206246 0.368092 -0.041583 0.052 Uiso 1 1 calc R U . . .
H13B H 0.231392 0.325938 -0.012316 0.052 Uiso 1 1 calc R U . . .
H13C H 0.220084 0.375737 0.013334 0.052 Uiso 1 1 calc R U . . .
C14A C 0.158(2) 0.320(2) 0.062(2) 0.015(14) Uiso 0.5 1 d . . P C 1
H14A H 0.123042 0.309031 0.070915 0.018 Uiso 0.5 1 calc R U P C 1
H14B H 0.165281 0.352049 0.080529 0.018 Uiso 0.5 1 calc R U P C 1
C15A C 0.1958(12) 0.2778(11) 0.0850(13) 0.017(9) Uiso 0.5 1 d D . P C 1
C16A C 0.1852(16) 0.2264(13) 0.0685(17) 0.032(12) Uiso 0.5 1 d D . P C 1
H16A H 0.157630 0.218578 0.045842 0.039 Uiso 0.5 1 calc R U P C 1
C17A C 0.2174(17) 0.1889(19) 0.087(2) 0.074(17) Uiso 0.5 1 d D . P C 1
H17A H 0.209815 0.153751 0.081025 0.089 Uiso 0.5 1 calc R U P C 1
C18A C 0.2602(13) 0.2019(14) 0.1151(13) 0.033(10) Uiso 0.5 1 d D . P C 1
H18A H 0.282763 0.174976 0.125009 0.040 Uiso 0.5 1 calc R U P C 1
C19A C 0.2730(15) 0.2511(15) 0.1296(15) 0.071(13) Uiso 0.5 1 d D . P C 1
H19A H 0.302062 0.258270 0.150497 0.086 Uiso 0.5 1 calc R U P C 1
C20A C 0.2395(14) 0.2908(16) 0.1112(16) 0.070(15) Uiso 0.5 1 d D . P C 1
H20A H 0.247686 0.325865 0.117146 0.084 Uiso 0.5 1 calc R U P C 1
C14B C 0.160(4) 0.315(4) 0.063(4) 0.11(4) Uiso 0.5 1 d . . P C 2
H14C H 0.124761 0.310723 0.076735 0.131 Uiso 0.5 1 calc R U P C 2
H14D H 0.177870 0.341390 0.084091 0.131 Uiso 0.5 1 calc R U P C 2
C15B C 0.1895(12) 0.2635(13) 0.0653(14) 0.029(10) Uiso 0.5 1 d D . P C 2
C16B C 0.1687(16) 0.2147(14) 0.0563(17) 0.056(15) Uiso 0.5 1 d D . P C 2
H16B H 0.136684 0.211241 0.039083 0.068 Uiso 0.5 1 calc R U P C 2
C17B C 0.1947(16) 0.1722(17) 0.0723(19) 0.090(18) Uiso 0.5 1 d D . P C 2
H17B H 0.181372 0.138371 0.068945 0.108 Uiso 0.5 1 calc R U P C 2
C18B C 0.2411(14) 0.1824(13) 0.0935(15) 0.035(10) Uiso 0.5 1 d D . P C 2
H18B H 0.259043 0.153080 0.105780 0.041 Uiso 0.5 1 calc R U P C 2
C19B C 0.2657(16) 0.2270(14) 0.1001(16) 0.061(15) Uiso 0.5 1 d D . P C 2
H19B H 0.300546 0.228433 0.111115 0.073 Uiso 0.5 1 calc R U P C 2
C20B C 0.2366(11) 0.2727(13) 0.0895(12) 0.027(10) Uiso 0.5 1 d D . P C 2
H20B H 0.248255 0.306249 0.098138 0.033 Uiso 0.5 1 calc R U P C 2
O28 O 0.0021(6) 0.6386(3) -0.0720(3) 0.020(2) Uani 1 1 d . . . . .
O29 O -0.0026(6) 0.5773(3) -0.1334(3) 0.027(2) Uani 1 1 d . . . . .
C21 C -0.0016(10) 0.6237(5) -0.1187(5) 0.029(3) Uani 1 1 d . . . . .
C22 C -0.0081(7) 0.6659(5) -0.1578(4) 0.016(4) Uani 1 1 d . U . . .
H22 H 0.011987 0.696956 -0.147211 0.019 Uiso 0.5 1 calc R U P D 1
H22A H 0.015109 0.694751 -0.147375 0.019 Uiso 0.5 1 calc R U P E 2
N23 N 0.0100(6) 0.6472(4) -0.2091(3) 0.042(4) Uani 1 1 d . U . . .
H23A H 0.012236 0.674213 -0.231232 0.050 Uiso 1 1 calc R U . . .
H23B H -0.012620 0.623668 -0.221581 0.050 Uiso 1 1 calc R U . . .
H23C H 0.041541 0.632395 -0.205574 0.050 Uiso 1 1 calc R U . . .
C24A C -0.0702(17) 0.680(2) -0.161(2) 0.052(19) Uiso 0.5 1 d . . P F 1
H24A H -0.081687 0.689027 -0.125667 0.063 Uiso 0.5 1 calc R U P F 1
H24B H -0.088742 0.648437 -0.170926 0.063 Uiso 0.5 1 calc R U P F 1
C25A C -0.0871(12) 0.7207(11) -0.1946(11) 0.012(8) Uiso 0.5 1 d D . P F 1
C26A C -0.0704(17) 0.7722(12) -0.1858(16) 0.028(11) Uiso 0.5 1 d D . P F 1
H26A H -0.048626 0.779354 -0.157363 0.034 Uiso 0.5 1 calc R U P F 1
C27A C -0.085(2) 0.8119(18) -0.2179(18) 0.066(17) Uiso 0.5 1 d D . P F 1
H27A H -0.076358 0.846813 -0.211840 0.079 Uiso 0.5 1 calc R U P F 1
C28A C -0.1146(14) 0.7966(14) -0.2597(14) 0.032(10) Uiso 0.5 1 d D . P F 1
H28A H -0.125455 0.823122 -0.282325 0.038 Uiso 0.5 1 calc R U P F 1
C29A C -0.1298(15) 0.7472(14) -0.2727(14) 0.064(12) Uiso 0.5 1 d D . P F 1
H29A H -0.149707 0.739838 -0.302404 0.076 Uiso 0.5 1 calc R U P F 1
C30A C -0.1132(14) 0.7084(13) -0.2375(12) 0.049(12) Uiso 0.5 1 d D . P F 1
H30A H -0.120727 0.673327 -0.244619 0.059 Uiso 0.5 1 calc R U P F 1
C24B C -0.0567(16) 0.6844(18) -0.1570(19) 0.021(12) Uiso 0.5 1 d . . P F 2
H24C H -0.065826 0.692766 -0.120958 0.025 Uiso 0.5 1 calc R U P F 2
H24D H -0.080289 0.656834 -0.168607 0.025 Uiso 0.5 1 calc R U P F 2
C25B C -0.0664(14) 0.7344(12) -0.1918(12) 0.027(10) Uiso 0.5 1 d D . P F 2
C26B C -0.0566(17) 0.7825(14) -0.1708(16) 0.053(14) Uiso 0.5 1 d D . P F 2
H26B H -0.037466 0.784612 -0.139779 0.064 Uiso 0.5 1 calc R U P F 2
C27B C -0.073(2) 0.827(2) -0.193(2) 0.15(3) Uiso 0.5 1 d D . P F 2
H27B H -0.071083 0.860237 -0.178242 0.183 Uiso 0.5 1 calc R U P F 2
C28B C -0.0937(16) 0.8168(13) -0.2401(16) 0.035(10) Uiso 0.5 1 d D . P F 2
H28B H -0.100460 0.847100 -0.259263 0.042 Uiso 0.5 1 calc R U P F 2
C29B C -0.107(2) 0.7738(17) -0.266(2) 0.10(2) Uiso 0.5 1 d D . P F 2
H29B H -0.125129 0.773595 -0.297401 0.118 Uiso 0.5 1 calc R U P F 2
C30B C -0.0890(14) 0.7278(16) -0.2397(13) 0.050 Uiso 0.5 1 d D U P F 2
H30B H -0.092715 0.694671 -0.254707 0.060 Uiso 0.5 1 calc R U P F 2
Cl1A Cl 0.1851(4) 0.4096(4) 0.8763(4) 0.038(3) Uani 0.5 1 d . . P G 1
Cl1B Cl 0.1566(3) 0.3960(4) 0.8864(4) 0.029(3) Uani 0.5 1 d . . P H 2
Cl2A Cl 0.1231(4) 0.5908(4) 0.8160(4) 0.041(3) Uani 0.5 1 d . . P I 1
Cl2B Cl 0.1135(4) 0.6043(4) 0.8447(3) 0.029(3) Uani 0.5 1 d . . P J 2
Cl3 Cl 0.06790(14) 0.43242(14) 0.75012(16) 0.0359(10) Uani 1 1 d . . . . .
O3W O 0.1907(3) 0.5003(8) 0.8092(3) 0.065(3) Uani 1 1 d . . . . .
H3WA H 0.179650 0.475530 0.827060 0.098 Uiso 1 1 d . U . . .
H3WB H 0.172680 0.526000 0.818340 0.098 Uiso 1 1 d . U . . .
O1A O 0.0396(10) 0.5405(11) 0.0387(10) 0.016(3) Uiso 0.5 1 d . . P K 1
O2A O 0.0572(10) 0.5513(10) -0.0567(10) 0.021(3) Uiso 0.5 1 d . . P K 1
H2A H 0.082690 0.561690 -0.080920 0.025 Uiso 0.5 1 d . U P L 1
O1B O 0.0563(10) 0.5507(10) 0.0557(10) 0.021(3) Uiso 0.5 1 d . . P K 2
H1B H 0.075690 0.573120 0.074600 0.025 Uiso 0.5 1 d . U P M 2
O2B O 0.0410(11) 0.5419(11) -0.0414(11) 0.016(3) Uiso 0.5 1 d . . P K 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 O1A 2.07(3) 3_565 ?
Zr1 O1A 2.07(3) . ?
Zr1 O2B 2.10(3) . ?
Zr1 O2B 2.10(3) 3_565 ?
Zr1 O1W 2.174(7) 3_565 ?
Zr1 O1W 2.174(7) . ?
Zr1 O2A 2.23(3) . ?
Zr1 O2A 2.23(3) 3_565 ?
Zr1 O1B 2.21(3) . ?
Zr1 O1B 2.21(3) 3_565 ?
Zr1 O18 2.241(7) 3_565 ?
Zr1 O18 2.241(7) . ?
Zr2 O2B 2.08(3) 2_565 ?
Zr2 O2B 2.08(3) . ?
Zr2 O1A 2.10(3) 4 ?
Zr2 O1A 2.10(3) 3_565 ?
Zr2 O2W 2.191(8) . ?
Zr2 O2W 2.191(8) 2_565 ?
Zr2 O29 2.233(8) . ?
Zr2 O29 2.233(8) 2_565 ?
Zr2 O1B 2.23(3) 4 ?
Zr2 O1B 2.23(3) 3_565 ?
Zr2 O2A 2.25(3) . ?
Zr2 O2A 2.25(3) 2_565 ?
Zr3 O1A 2.02(3) 4 ?
Zr3 O1A 2.02(3) . ?
Zr3 O2B 2.05(3) 4 ?
Zr3 O2B 2.05(3) . ?
Zr3 O19 2.182(7) 3_565 ?
Zr3 O19 2.182(7) 2_565 ?
Zr3 O28 2.187(7) 4 ?
Zr3 O28 2.187(7) . ?
Zr3 O1B 2.36(3) . ?
Zr3 O1B 2.36(3) 4 ?
Zr3 O2A 2.38(3) 4 ?
Zr3 O2A 2.38(3) . ?
O1W H1WA 0.8805 . ?
O1W H1WB 0.8294 . ?
O2W H2WA 0.8542 . ?
O2W H2WB 0.8424 . ?
O18 C11 1.275(13) . ?
O19 C11 1.253(13) . ?
C11 C12 1.529(16) . ?
C12 N13 1.478(15) . ?
C12 C14A 1.51(6) . ?
C12 C14B 1.57(10) . ?
C12 H12 1.0000 . ?
C12 H12A 1.0000 . ?
N13 H13A 0.9100 . ?
N13 H13B 0.9100 . ?
N13 H13C 0.9100 . ?
C14A C15A 1.58(7) . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C15A C20A 1.37(3) . ?
C15A C16A 1.43(3) . ?
C16A C17A 1.37(3) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.37(3) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.37(3) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.43(3) . ?
C19A H19A 0.9500 . ?
C20A H20A 0.9500 . ?
C14B C15B 1.55(9) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C15B C20B 1.40(3) . ?
C15B C16B 1.40(3) . ?
C16B C17B 1.36(3) . ?
C16B H16B 0.9500 . ?
C17B C18B 1.35(3) . ?
C17B H17B 0.9500 . ?
C18B C19B 1.34(3) . ?
C18B H18B 0.9500 . ?
C19B C20B 1.44(3) . ?
C19B H19B 0.9500 . ?
C20B H20B 0.9500 . ?
O28 C21 1.277(13) . ?
O29 C21 1.265(13) . ?
C21 C22 1.508(16) . ?
C22 N23 1.495(14) . ?
C22 C24A 1.66(5) . ?
C22 C24B 1.35(4) . ?
C22 H22 1.0000 . ?
C22 H22A 1.0000 . ?
N23 H23A 0.9100 . ?
N23 H23B 0.9100 . ?
N23 H23C 0.9100 . ?
C24A C25A 1.44(6) . ?
C24A H24A 0.9900 . ?
C24A H24B 0.9900 . ?
C25A C30A 1.35(3) . ?
C25A C26A 1.43(3) . ?
C26A C27A 1.39(3) . ?
C26A H26A 0.9500 . ?
C27A C28A 1.38(3) . ?
C27A H27A 0.9500 . ?
C28A C29A 1.38(3) . ?
C28A H28A 0.9500 . ?
C29A C30A 1.43(3) . ?
C29A H29A 0.9500 . ?
C30A H30A 0.9500 . ?
C24B C25B 1.61(5) . ?
C24B H24C 0.9900 . ?
C24B H24D 0.9900 . ?
C25B C30B 1.39(3) . ?
C25B C26B 1.39(3) . ?
C26B C27B 1.37(3) . ?
C26B H26B 0.9500 . ?
C27B C28B 1.35(3) . ?
C27B H27B 0.9500 . ?
C28B C29B 1.35(3) . ?
C28B H28B 0.9500 . ?
C29B C30B 1.45(3) . ?
C29B H29B 0.9500 . ?
C30B H30B 0.9500 . ?
O3W H3WA 0.8441 . ?
O3W H3WB 0.8514 . ?
O2A H2A 0.9535 . ?
O1B H1B 0.9150 . ?

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
O1A Zr1 O1A 89.5(16) 3_565 . ?
O1A Zr1 O2B 60.0(6) 3_565 3_565 ?
O1A Zr1 O2B 61.9(6) . 3_565 ?
O1A Zr1 O1W 146.4(8) 3_565 3_565 ?
O1A Zr1 O1W 98.1(8) . 3_565 ?
O1A Zr1 O1W 98.1(8) 3_565 . ?
O1A Zr1 O1W 146.4(8) . . ?
O2B Zr1 O1W 95.0(8) . . ?
O2B Zr1 O1W 148.2(8) 3_565 . ?
O1W Zr1 O1W 93.4(4) 3_565 . ?
O1A Zr1 O2A 70.2(12) 3_565 . ?
O1A Zr1 O2A 72.3(11) . . ?
O1W Zr1 O2A 143.2(8) 3_565 . ?
O1W Zr1 O2A 79.7(7) . . ?
O1A Zr1 O2A 72.3(11) 3_565 3_565 ?
O1A Zr1 O2A 70.2(12) . 3_565 ?
O1W Zr1 O2A 79.7(7) 3_565 3_565 ?
O1W Zr1 O2A 143.2(8) . 3_565 ?
O2A Zr1 O2A 126.1(13) . 3_565 ?
O2B Zr1 O1B 73.0(11) . . ?
O2B Zr1 O1B 69.8(12) 3_565 . ?
O1W Zr1 O1B 81.6(7) 3_565 . ?
O1W Zr1 O1B 141.9(8) . . ?
O1A Zr1 O1B 17.7(10) 3_565 3_565 ?
O1A Zr1 O1B 106.8(11) . 3_565 ?
O1W Zr1 O1B 141.9(8) 3_565 3_565 ?
O1W Zr1 O1B 81.6(7) . 3_565 ?
O2A Zr1 O1B 73.3(6) . 3_565 ?
O2A Zr1 O1B 82.2(5) 3_565 3_565 ?
O1A Zr1 O18 139.2(8) 3_565 3_565 ?
O1A Zr1 O18 81.8(8) . 3_565 ?
O1W Zr1 O18 74.3(5) 3_565 3_565 ?
O1W Zr1 O18 71.1(5) . 3_565 ?
O2A Zr1 O18 69.2(7) . 3_565 ?
O2A Zr1 O18 138.4(8) 3_565 3_565 ?
O1A Zr1 O18 81.8(8) 3_565 . ?
O1A Zr1 O18 139.2(8) . . ?
O2B Zr1 O18 140.6(9) . . ?
O2B Zr1 O18 79.6(9) 3_565 . ?
O1W Zr1 O18 71.1(5) 3_565 . ?
O1W Zr1 O18 74.3(5) . . ?
O2A Zr1 O18 138.4(8) . . ?
O2A Zr1 O18 69.2(7) 3_565 . ?
O1B Zr1 O18 136.6(8) . . ?
O1B Zr1 O18 71.2(7) 3_565 . ?
O18 Zr1 O18 128.7(4) 3_565 . ?
O2B Zr2 O2B 93.9(17) 2_565 . ?
O1A Zr2 O1A 89.2(16) 4 3_565 ?
O2B Zr2 O2W 95.7(8) 2_565 . ?
O2B Zr2 O2W 146.4(8) . . ?
O1A Zr2 O2W 97.0(8) 4 . ?
O1A Zr2 O2W 148.3(8) 3_565 . ?
O1A Zr2 O2W 148.3(8) 4 2_565 ?
O1A Zr2 O2W 97.0(8) 3_565 2_565 ?
O2W Zr2 O2W 93.8(4) . 2_565 ?
O2B Zr2 O29 138.7(8) 2_565 . ?
O2B Zr2 O29 80.9(9) . . ?
O1A Zr2 O29 80.9(8) 4 . ?
O1A Zr2 O29 140.9(8) 3_565 . ?
O2W Zr2 O29 70.7(5) . . ?
O2W Zr2 O29 74.7(5) 2_565 . ?
O1A Zr2 O29 140.9(8) 4 2_565 ?
O1A Zr2 O29 80.9(8) 3_565 2_565 ?
O2W Zr2 O29 74.7(5) . 2_565 ?
O2W Zr2 O29 70.7(5) 2_565 2_565 ?
O29 Zr2 O29 128.5(4) . 2_565 ?
O1A Zr2 O1B 17.6(10) 4 4 ?
O1A Zr2 O1B 106.4(11) 3_565 4 ?
O2W Zr2 O1B 80.5(7) . 4 ?
O2W Zr2 O1B 143.9(8) 2_565 4 ?
O29 Zr2 O1B 69.7(7) . 4 ?
O29 Zr2 O1B 139.1(7) 2_565 4 ?
O1A Zr2 O1B 106.4(11) 4 3_565 ?
O1A Zr2 O1B 17.6(10) 3_565 3_565 ?
O2W Zr2 O1B 143.9(8) . 3_565 ?
O2W Zr2 O1B 80.5(7) 2_565 3_565 ?
O29 Zr2 O1B 139.1(7) . 3_565 ?
O29 Zr2 O1B 69.7(7) 2_565 3_565 ?
O1A Zr2 O2A 72.7(11) 4 . ?
O1A Zr2 O2A 69.4(12) 3_565 . ?
O2W Zr2 O2A 142.0(8) . . ?
O2W Zr2 O2A 80.5(7) 2_565 . ?
O29 Zr2 O2A 71.5(7) . . ?
O29 Zr2 O2A 135.5(8) 2_565 . ?
O1A Zr2 O2A 69.4(12) 4 2_565 ?
O1A Zr2 O2A 72.7(11) 3_565 2_565 ?
O2W Zr2 O2A 80.5(7) . 2_565 ?
O2W Zr2 O2A 142.0(8) 2_565 2_565 ?
O29 Zr2 O2A 135.5(8) . 2_565 ?
O29 Zr2 O2A 71.5(7) 2_565 2_565 ?
O2A Zr2 O2A 125.7(13) . 2_565 ?
O1A Zr3 O1A 90.7(16) 4 . ?
O1A Zr3 O2B 61.5(6) 4 4 ?
O1A Zr3 O2B 61.9(6) . 4 ?
O2B Zr3 O2B 95.1(17) 4 . ?
O1A Zr3 O19 144.2(8) 4 3_565 ?
O1A Zr3 O19 85.0(9) . 3_565 ?
O1A Zr3 O19 85.0(9) 4 2_565 ?
O1A Zr3 O19 144.2(8) . 2_565 ?
O19 Zr3 O19 118.0(4) 3_565 2_565 ?
O1A Zr3 O28 140.8(8) 4 4 ?
O1A Zr3 O28 87.1(8) . 4 ?
O19 Zr3 O28 74.5(6) 3_565 4 ?
O19 Zr3 O28 74.6(6) 2_565 4 ?
O1A Zr3 O28 87.1(8) 4 . ?
O1A Zr3 O28 140.8(8) . . ?
O2B Zr3 O28 144.2(8) 4 . ?
O2B Zr3 O28 83.4(9) . . ?
O19 Zr3 O28 74.6(6) 3_565 . ?
O19 Zr3 O28 74.5(6) 2_565 . ?
O28 Zr3 O28 117.9(4) 4 . ?
O2B Zr3 O1B 70.7(11) 4 . ?
O2B Zr3 O1B 70.7(11) . . ?
O19 Zr3 O1B 72.8(7) 3_565 . ?
O19 Zr3 O1B 143.1(7) 2_565 . ?
O28 Zr3 O1B 75.1(7) 4 . ?
O28 Zr3 O1B 139.6(7) . . ?
O1A Zr3 O1B 15.3(11) 4 4 ?
O1A Zr3 O1B 106.0(10) . 4 ?
O19 Zr3 O1B 143.1(7) 3_565 4 ?
O19 Zr3 O1B 72.8(7) 2_565 4 ?
O28 Zr3 O1B 139.6(7) 4 4 ?
O28 Zr3 O1B 75.1(7) . 4 ?
O1A Zr3 O2A 69.8(11) 4 4 ?
O1A Zr3 O2A 71.0(11) . 4 ?
O19 Zr3 O2A 139.9(7) 3_565 4 ?
O19 Zr3 O2A 74.2(7) 2_565 4 ?
O28 Zr3 O2A 72.6(7) 4 4 ?
O28 Zr3 O2A 142.4(7) . 4 ?
O1A Zr3 O2A 71.0(11) 4 . ?
O1A Zr3 O2A 69.8(11) . . ?
O19 Zr3 O2A 74.2(7) 3_565 . ?
O19 Zr3 O2A 139.9(7) 2_565 . ?
O28 Zr3 O2A 142.4(7) 4 . ?
O28 Zr3 O2A 72.6(7) . . ?
O2A Zr3 O2A 122.9(13) 4 . ?
Zr1 O1W H1WA 117.3 . . ?
Zr1 O1W H1WB 126.0 . . ?
H1WA O1W H1WB 103.6 . . ?
Zr2 O2W H2WA 120.2 . . ?
Zr2 O2W H2WB 101.8 . . ?
H2WA O2W H2WB 104.8 . . ?
C11 O18 Zr1 135.8(8) . . ?
C11 O19 Zr3 131.6(8) . 2_565 ?
O19 C11 O18 125.7(12) . . ?
O19 C11 C12 115.8(11) . . ?
O18 C11 C12 118.3(11) . . ?
N13 C12 C14A 110(3) . . ?
N13 C12 C14B 109(4) . . ?
N13 C12 C11 109.4(11) . . ?
C14A C12 C11 105(3) . . ?
C14B C12 C11 109(4) . . ?
N13 C12 H12 110.8 . . ?
C14A C12 H12 110.8 . . ?
C11 C12 H12 110.8 . . ?
N13 C12 H12A 109.7 . . ?
C14B C12 H12A 109.7 . . ?
C11 C12 H12A 109.7 . . ?
C12 N13 H13A 109.5 . . ?
C12 N13 H13B 109.5 . . ?
H13A N13 H13B 109.5 . . ?
C12 N13 H13C 109.5 . . ?
H13A N13 H13C 109.5 . . ?
H13B N13 H13C 109.5 . . ?
C12 C14A C15A 123(4) . . ?
C12 C14A H14A 106.7 . . ?
C15A C14A H14A 106.7 . . ?
C12 C14A H14B 106.7 . . ?
C15A C14A H14B 106.7 . . ?
H14A C14A H14B 106.6 . . ?
C20A C15A C16A 123(3) . . ?
C20A C15A C14A 122(3) . . ?
C16A C15A C14A 114(3) . . ?
C17A C16A C15A 116(4) . . ?
C17A C16A H16A 122.0 . . ?
C15A C16A H16A 122.0 . . ?
C18A C17A C16A 121(5) . . ?
C18A C17A H17A 119.7 . . ?
C16A C17A H17A 119.7 . . ?
C19A C18A C17A 125(4) . . ?
C19A C18A H18A 117.6 . . ?
C17A C18A H18A 117.6 . . ?
C18A C19A C20A 116(3) . . ?
C18A C19A H19A 122.2 . . ?
C20A C19A H19A 122.2 . . ?
C15A C20A C19A 120(3) . . ?
C15A C20A H20A 120.2 . . ?
C19A C20A H20A 120.2 . . ?
C12 C14B C15B 108(6) . . ?
C12 C14B H14C 110.1 . . ?
C15B C14B H14C 110.1 . . ?
C12 C14B H14D 110.1 . . ?
C15B C14B H14D 110.1 . . ?
H14C C14B H14D 108.4 . . ?
C20B C15B C16B 125(3) . . ?
C20B C15B C14B 108(5) . . ?
C16B C15B C14B 126(5) . . ?
C17B C16B C15B 120(4) . . ?
C17B C16B H16B 120.2 . . ?
C15B C16B H16B 120.2 . . ?
C18B C17B C16B 114(4) . . ?
C18B C17B H17B 122.9 . . ?
C16B C17B H17B 122.9 . . ?
C19B C18B C17B 131(4) . . ?
C19B C18B H18B 114.7 . . ?
C17B C18B H18B 114.7 . . ?
C18B C19B C20B 116(4) . . ?
C18B C19B H19B 122.0 . . ?
C20B C19B H19B 122.0 . . ?
C15B C20B C19B 114(3) . . ?
C15B C20B H20B 123.0 . . ?
C19B C20B H20B 123.0 . . ?
C21 O28 Zr3 130.9(8) . . ?
C21 O29 Zr2 136.6(8) . . ?
O29 C21 O28 125.3(12) . . ?
O29 C21 C22 119.2(11) . . ?
O28 C21 C22 115.4(11) . . ?
N23 C22 C21 109.2(11) . . ?
N23 C22 C24A 110(2) . . ?
C21 C22 C24A 108(2) . . ?
N23 C22 C24B 115(2) . . ?
C21 C22 C24B 111(2) . . ?
N23 C22 H22 110.1 . . ?
C21 C22 H22 110.1 . . ?
C24A C22 H22 110.1 . . ?
N23 C22 H22A 107.1 . . ?
C21 C22 H22A 107.1 . . ?
C24B C22 H22A 107.1 . . ?
C22 N23 H23A 109.5 . . ?
C22 N23 H23B 109.5 . . ?
H23A N23 H23B 109.5 . . ?
C22 N23 H23C 109.5 . . ?
H23A N23 H23C 109.5 . . ?
H23B N23 H23C 109.5 . . ?
C22 C24A C25A 119(4) . . ?
C22 C24A H24A 107.5 . . ?
C25A C24A H24A 107.5 . . ?
C22 C24A H24B 107.5 . . ?
C25A C24A H24B 107.5 . . ?
H24A C24A H24B 107.0 . . ?
C30A C25A C26A 121(3) . . ?
C30A C25A C24A 119(3) . . ?
C26A C25A C24A 120(3) . . ?
C27A C26A C25A 121(4) . . ?
C27A C26A H26A 119.4 . . ?
C25A C26A H26A 119.4 . . ?
C28A C27A C26A 114(4) . . ?
C28A C27A H27A 122.8 . . ?
C26A C27A H27A 122.8 . . ?
C27A C28A C29A 128(4) . . ?
C27A C28A H28A 116.0 . . ?
C29A C28A H28A 116.0 . . ?
C28A C29A C30A 114(3) . . ?
C28A C29A H29A 122.8 . . ?
C30A C29A H29A 122.8 . . ?
C25A C30A C29A 121(3) . . ?
C25A C30A H30A 119.5 . . ?
C29A C30A H30A 119.5 . . ?
C22 C24B C25B 115(3) . . ?
C22 C24B H24C 108.5 . . ?
C25B C24B H24C 108.5 . . ?
C22 C24B H24D 108.5 . . ?
C25B C24B H24D 108.5 . . ?
H24C C24B H24D 107.5 . . ?
C30B C25B C26B 123(3) . . ?
C30B C25B C24B 118(3) . . ?
C26B C25B C24B 119(3) . . ?
C27B C26B C25B 122(4) . . ?
C27B C26B H26B 118.8 . . ?
C25B C26B H26B 118.8 . . ?
C26B C27B C28B 110(4) . . ?
C26B C27B H27B 125.0 . . ?
C28B C27B H27B 125.0 . . ?
C29B C28B C27B 135(4) . . ?
C29B C28B H28B 112.4 . . ?
C27B C28B H28B 112.4 . . ?
C28B C29B C30B 112(4) . . ?
C28B C29B H29B 124.1 . . ?
C30B C29B H29B 124.1 . . ?
C25B C30B C29B 117(4) . . ?
C25B C30B H30B 121.6 . . ?
C29B C30B H30B 121.6 . . ?
H3WA O3W H3WB 104.9 . . ?
Zr3 O1A Zr1 118.5(12) . . ?
Zr3 O1A Zr2 117.2(13) . 3_565 ?
Zr1 O1A Zr2 116.1(13) . 3_565 ?
Zr1 O2A Zr2 104.3(11) . . ?
Zr1 O2A Zr3 99.2(10) . . ?
Zr2 O2A Zr3 98.8(10) . . ?
Zr1 O2A H2A 107.0 . . ?
Zr2 O2A H2A 109.1 . . ?
Zr3 O2A H2A 135.0 . . ?
Zr1 O1B Zr2 105.2(11) . 3_565 ?
Zr1 O1B Zr3 100.4(10) . . ?
Zr2 O1B Zr3 99.9(10) 3_565 . ?
Zr1 O1B H1B 118.3 . . ?
Zr2 O1B H1B 119.0 3_565 . ?
Zr3 O1B H1B 111.0 . . ?
Zr3 O2B Zr2 116.5(13) . . ?
Zr3 O2B Zr1 115.8(13) . . ?
Zr2 O2B Zr1 115.3(13) . . ?

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 O19 C11 O18 -4(5) 2_565 . . . ?
Zr3 O19 C11 C12 171.2(13) 2_565 . . . ?
Zr1 O18 C11 O19 -1(5) . . . . ?
Zr1 O18 C11 C12 -176.5(14) . . . . ?
O19 C11 C12 N13 161(2) . . . . ?
O18 C11 C12 N13 -24(3) . . . . ?
O19 C11 C12 C14A -82(3) . . . . ?
O18 C11 C12 C14A 94(3) . . . . ?
O19 C11 C12 C14B -80(5) . . . . ?
O18 C11 C12 C14B 96(5) . . . . ?
N13 C12 C14A C15A -61(5) . . . . ?
C11 C12 C14A C15A -178(4) . . . . ?
C12 C14A C15A C20A 102(5) . . . . ?
C12 C14A C15A C16A -67(5) . . . . ?
C20A C15A C16A C17A 10(6) . . . . ?
C14A C15A C16A C17A 179(4) . . . . ?
C15A C16A C17A C18A -7(7) . . . . ?
C16A C17A C18A C19A 5(7) . . . . ?
C17A C18A C19A C20A -4(6) . . . . ?
C16A C15A C20A C19A -9(6) . . . . ?
C14A C15A C20A C19A -177(4) . . . . ?
C18A C19A C20A C15A 6(6) . . . . ?
N13 C12 C14B C15B -75(6) . . . . ?
C11 C12 C14B C15B 166(4) . . . . ?
C12 C14B C15B C20B 111(5) . . . . ?
C12 C14B C15B C16B -83(7) . . . . ?
C20B C15B C16B C17B 1(6) . . . . ?
C14B C15B C16B C17B -163(6) . . . . ?
C15B C16B C17B C18B -4(6) . . . . ?
C16B C17B C18B C19B -2(7) . . . . ?
C17B C18B C19B C20B 9(7) . . . . ?
C16B C15B C20B C19B 6(5) . . . . ?
C14B C15B C20B C19B 173(5) . . . . ?
C18B C19B C20B C15B -11(5) . . . . ?
Zr2 O29 C21 O28 1(5) . . . . ?
Zr2 O29 C21 C22 -175.7(13) . . . . ?
Zr3 O28 C21 O29 -7(5) . . . . ?
Zr3 O28 C21 C22 169.1(12) . . . . ?
O29 C21 C22 N23 -27(3) . . . . ?
O28 C21 C22 N23 156(2) . . . . ?
O29 C21 C22 C24A 92(3) . . . . ?
O28 C21 C22 C24A -85(3) . . . . ?
O29 C21 C22 C24B 101(3) . . . . ?
O28 C21 C22 C24B -76(3) . . . . ?
N23 C22 C24A C25A -63(4) . . . . ?
C21 C22 C24A C25A 178(4) . . . . ?
C22 C24A C25A C30A 108(4) . . . . ?
C22 C24A C25A C26A -63(6) . . . . ?
C30A C25A C26A C27A 7(6) . . . . ?
C24A C25A C26A C27A 179(5) . . . . ?
C25A C26A C27A C28A -4(7) . . . . ?
C26A C27A C28A C29A 0(7) . . . . ?
C27A C28A C29A C30A 1(6) . . . . ?
C26A C25A C30A C29A -7(6) . . . . ?
C24A C25A C30A C29A -179(4) . . . . ?
C28A C29A C30A C25A 3(5) . . . . ?
N23 C22 C24B C25B -63(4) . . . . ?
C21 C22 C24B C25B 172(3) . . . . ?
C22 C24B C25B C30B 100(4) . . . . ?
C22 C24B C25B C26B -86(5) . . . . ?
C30B C25B C26B C27B 7(7) . . . . ?
C24B C25B C26B C27B -166(5) . . . . ?
C25B C26B C27B C28B -8(7) . . . . ?
C26B C27B C28B C29B 10(9) . . . . ?
C27B C28B C29B C30B -9(9) . . . . ?
C26B C25B C30B C29B -6(6) . . . . ?
C24B C25B C30B C29B 168(4) . . . . ?
C28B C29B C30B C25B 5(7) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1W H1WB Cl3 0.83 2.25 3.059(11) 166.5 17_454 yes
N13 H13A Cl1A^a 0.91 2.46 3.358(19) 171.2 1_554 yes
N13 H13A Cl1B^b 0.91 2.39 3.214(19) 151.0 1_554 yes
N13 H13B O3W 0.91 2.09 2.856(11) 140.7 21_455 yes
N13 H13C Cl3 0.91 2.18 3.088(14) 177.3 21_455 yes
C14B^b H14D^b Cl2B^b 0.99 2.87 3.41(9) 115.0 3_566 yes
N23 H23A O3W 0.91 2.10 2.854(11) 139.5 22_564 yes
N23 H23B Cl3 0.91 2.18 3.086(13) 178.6 2_564 yes
N23 H23C Cl2A^a 0.91 2.45 3.350(19) 172.2 1_554 yes
N23 H23C Cl2B^b 0.91 2.40 3.231(18) 152.4 1_554 yes
C24B^b H24D^b Cl1B^b 0.99 2.81 3.52(5) 129.5 2_564 yes

_refine_diff_density_max         0.545
_refine_diff_density_min         -0.644
_refine_diff_density_rms         0.108



