# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_Compound2
_database_code_depnum_ccdc_archive 'CCDC 1585873'
_audit_update_record             
;
2017-11-15 deposited with the CCDC.
2018-02-19 downloaded from the CCDC.
;
#data_Zr12(O)8(OH)8(CH3COO)18(tpp)2] + Solvents 
#data_ab1059_a_sq  

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C78 H86 O64 P2 Zr12, 4(C2 H4 O2)'
_chemical_formula_sum            'C86 H102 O72 P2 Zr12'
_chemical_formula_weight         3444.25

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_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'
'-x, -y, -z'

_cell_length_a                   12.2903(16)
_cell_length_b                   16.666(2)
_cell_length_c                   19.138(2)
_cell_angle_alpha                72.790(2)
_cell_angle_beta                 80.540(2)
_cell_angle_gamma                74.886(2)
_cell_volume                     3598.9(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    9282
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      26.00

_exptl_crystal_description       'thin pinacoid'
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_F_000             1704
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.145
_exptl_crystal_size_mid          0.047
_exptl_crystal_size_min          0.034
_exptl_absorpt_coefficient_mu    0.941
_shelx_estimated_absorpt_T_min   0.876
_shelx_estimated_absorpt_T_max   0.969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6607
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS 2012/1, Bruker AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Bruker TXS Rotating anode'
_diffrn_measurement_device_type  'Bruker APEX-II Pt135 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45275
_diffrn_reflns_av_unetI/netI     0.0675
_diffrn_reflns_av_R_equivalents  0.0664
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.918
_diffrn_reflns_theta_max         26.045
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             14174
_reflns_number_gt                10150
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 0.00 -1.00 0.0160
0.00 0.00 1.00 0.0120
0.00 1.00 0.00 0.0580
0.00 -1.00 0.00 0.0550
2.00 0.00 -1.00 0.0170
-2.00 0.00 1.00 0.007

# start Validation Reply Form
_vrf_PLAT420_Compound2           
;
PROBLEM: D-H Without Acceptor       O18    --  H18O   ...     Please Check 
RESPONSE: The hydrogen in qustion indeed stands in contact with a disordered 
solvent molecule (DMF?) which has been eliminated analytically in the Squeeze 
procedure. The O---O contact distance in that case amounts to 2.73 Angstrom) 
;
# end Validation Reply Form

_computing_data_collection       'Bruker AXS APEX2 2013.4-1'
_computing_cell_refinement       'Bruker AXS SAINT V8.30C, 2013'
_computing_data_reduction        'Bruker AXS SAINT V7.68A, 2013'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.0743P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14174
_refine_ls_number_parameters     786
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0470
_refine_ls_wR_factor_ref         0.1389
_refine_ls_wR_factor_gt          0.1278
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_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 0.39524(4) 0.29250(3) 0.09346(3) 0.01567(12) Uani 1 1 d . . . . .
Zr2 Zr 0.64771(4) 0.13441(3) 0.10371(3) 0.01608(12) Uani 1 1 d . . . . .
Zr3 Zr 0.48342(4) 0.17029(3) 0.26534(3) 0.01726(12) Uani 1 1 d . . . . .
Zr4 Zr 0.74426(4) 0.22936(3) 0.21723(3) 0.01754(12) Uani 1 1 d . . . . .
Zr5 Zr 0.66570(4) 0.34829(3) 0.04443(3) 0.01496(12) Uani 1 1 d . . . . .
Zr6 Zr 0.49204(4) 0.38784(3) 0.20508(3) 0.01612(12) Uani 1 1 d . . . . .
P1 P 0.06355(12) 0.37554(9) 0.63159(8) 0.0249(3) Uani 1 1 d . . . . .
O1 O 0.3873(3) 0.2088(2) 0.02536(19) 0.0204(7) Uani 1 1 d . . . . .
O2 O 0.5511(3) 0.1102(2) 0.02710(18) 0.0200(7) Uani 1 1 d . . . . .
O3 O 0.2567(3) 0.2320(2) 0.15437(19) 0.0213(8) Uani 1 1 d . . . . .
O4 O 0.3102(3) 0.1556(2) 0.2663(2) 0.0235(8) Uani 1 1 d . . . . .
O5 O 0.2532(3) 0.3979(2) 0.11589(19) 0.0198(7) Uani 1 1 d . . . . .
O6 O 0.3137(3) 0.4602(2) 0.18576(18) 0.0199(7) Uani 1 1 d . . . . .
O7 O 0.4827(3) 0.4024(2) 0.08427(18) 0.0169(7) Uani 1 1 d . . . . .
H7O H 0.445956 0.460960 0.054961 0.020 Uiso 1 1 calc R U . . .
O9 O 0.4322(3) 0.2887(2) 0.19518(18) 0.0170(7) Uani 1 1 d . . . . .
O10 O 0.5668(3) 0.26048(19) 0.06004(18) 0.0162(7) Uani 1 1 d . . . . .
O11 O 0.4747(3) 0.14812(19) 0.15758(18) 0.0164(7) Uani 1 1 d . . . . .
H11O H 0.433669 0.103314 0.158276 0.020 Uiso 1 1 calc R U . . .
O12 O 0.3902(3) 0.3720(2) 0.31158(18) 0.0219(8) Uani 1 1 d . . . . .
O13 O 0.3767(3) 0.2332(2) 0.34777(19) 0.0240(8) Uani 1 1 d . . . . .
O14 O 0.7652(3) 0.2865(2) -0.03979(18) 0.0192(7) Uani 1 1 d . . . . .
O15 O 0.7540(3) 0.1481(2) -0.00364(19) 0.0213(7) Uani 1 1 d . . . . .
O16 O 0.6496(3) 0.3410(2) 0.15557(18) 0.0168(7) Uani 1 1 d . . . . .
O17 O 0.6445(3) 0.1474(2) 0.21118(18) 0.0176(7) Uani 1 1 d . . . . .
O18 O 0.5819(3) 0.2548(2) 0.28387(18) 0.0189(7) Uani 1 1 d . . . . .
H18O H 0.585160 0.253903 0.335970 0.023 Uiso 1 1 calc R U . . .
O19 O 0.7649(3) 0.2141(2) 0.10451(18) 0.0179(7) Uani 1 1 d . . . . .
H19O H 0.844521 0.195717 0.083483 0.022 Uiso 1 1 calc R U . . .
O20 O 0.5514(3) 0.0847(2) 0.3730(2) 0.0329(9) Uani 1 1 d . . . . .
O21 O 0.5044(3) 0.0236(2) 0.3002(2) 0.0297(9) Uani 1 1 d . . . . .
O22 O 0.8918(3) 0.2848(2) 0.1590(2) 0.0226(8) Uani 1 1 d . . . . .
O23 O 0.8393(3) 0.3598(2) 0.04687(19) 0.0207(7) Uani 1 1 d . . . . .
O24 O 0.8910(3) 0.1103(2) 0.2281(2) 0.0252(8) Uani 1 1 d . . . . .
O25 O 0.7970(3) 0.1395(2) 0.3274(2) 0.0296(9) Uani 1 1 d . . . . .
O26 O 0.2343(3) 0.6817(2) 0.7239(2) 0.0251(8) Uani 1 1 d . . . . .
O27 O 0.3995(3) 0.5826(2) 0.72658(18) 0.0216(8) Uani 1 1 d . . . . .
O28 O 0.1938(3) -0.0283(2) 0.86720(19) 0.0225(8) Uani 1 1 d . . . . .
O29 O 0.3578(3) 0.0050(2) 0.8475(2) 0.0240(8) Uani 1 1 d . . . . .
C1 C 0.4212(5) 0.1166(4) -0.0531(3) 0.0335(14) Uani 1 1 d . . . . .
H1A H 0.419305 0.055496 -0.033964 0.050 Uiso 1 1 calc R U . . .
H1B H 0.476554 0.124045 -0.096328 0.050 Uiso 1 1 calc R U . . .
H1C H 0.346127 0.150348 -0.066946 0.050 Uiso 1 1 calc R U . . .
C2 C 0.4544(4) 0.1469(3) 0.0048(3) 0.0195(11) Uani 1 1 d . . . . .
C3 C 0.1313(5) 0.1529(4) 0.2361(4) 0.0383(15) Uani 1 1 d . . . . .
H3A H 0.113836 0.136169 0.289535 0.057 Uiso 1 1 calc R U . . .
H3AB H 0.139065 0.103215 0.216734 0.057 Uiso 1 1 calc R U . . .
H3AC H 0.069971 0.199705 0.213858 0.057 Uiso 1 1 calc R U . . .
C4 C 0.2404(4) 0.1830(3) 0.2179(3) 0.0234(11) Uani 1 1 d . . . . .
C5 C 0.1317(4) 0.5225(3) 0.1426(3) 0.0281(12) Uani 1 1 d . . . . .
H5A H 0.127622 0.558961 0.175211 0.042 Uiso 1 1 calc R U . . .
H5AB H 0.067838 0.494146 0.156606 0.042 Uiso 1 1 calc R U . . .
H5AC H 0.128418 0.558160 0.091718 0.042 Uiso 1 1 calc R U . . .
C6 C 0.2413(4) 0.4551(3) 0.1490(3) 0.0195(11) Uani 1 1 d . . . . .
C7 C 0.8776(4) 0.1944(3) -0.1088(3) 0.0292(12) Uani 1 1 d . . . . .
H7A H 0.888296 0.134641 -0.110694 0.044 Uiso 1 1 calc R U . . .
H7AB H 0.949830 0.204334 -0.102064 0.044 Uiso 1 1 calc R U . . .
H7AC H 0.850268 0.233702 -0.154903 0.044 Uiso 1 1 calc R U . . .
C8 C 0.7931(4) 0.2102(3) -0.0463(3) 0.0200(11) Uani 1 1 d . . . . .
C9 C 1.0261(5) 0.3486(4) 0.0702(3) 0.0345(14) Uani 1 1 d . . . . .
H9A H 1.019077 0.404953 0.034048 0.052 Uiso 1 1 calc R U . . .
H9AB H 1.074267 0.304007 0.047859 0.052 Uiso 1 1 calc R U . . .
H9AC H 1.060026 0.349387 0.112764 0.052 Uiso 1 1 calc R U . . .
C10 C 0.9109(4) 0.3294(3) 0.0944(3) 0.0217(11) Uani 1 1 d . . . . .
C11 C 0.5966(7) -0.0701(5) 0.4056(4) 0.066(2) Uani 1 1 d . . . . .
H11A H 0.557733 -0.075842 0.455169 0.100 Uiso 1 1 calc R U . . .
H11B H 0.677642 -0.076091 0.407508 0.100 Uiso 1 1 calc R U . . .
H11C H 0.586041 -0.115095 0.385692 0.100 Uiso 1 1 calc R U . . .
C12 C 0.5488(5) 0.0163(4) 0.3573(3) 0.0333(13) Uani 1 1 d . . . . .
C13 C 0.9376(5) 0.0052(4) 0.3439(3) 0.0410(15) Uani 1 1 d . . . . .
H13A H 0.963308 0.016421 0.385240 0.062 Uiso 1 1 calc R U . . .
H13B H 1.003248 -0.019214 0.313976 0.062 Uiso 1 1 calc R U . . .
H13C H 0.888235 -0.035682 0.362722 0.062 Uiso 1 1 calc R U . . .
C14 C 0.8730(4) 0.0883(3) 0.2976(3) 0.0249(12) Uani 1 1 d . . . . .
C15 C 0.3523(4) 0.3092(3) 0.3545(3) 0.0237(11) Uani 1 1 d . . . . .
C16 C 0.2733(4) 0.3260(3) 0.4192(3) 0.0240(11) Uani 1 1 d . . . . .
C17 C 0.2225(5) 0.4083(3) 0.4237(3) 0.0315(13) Uani 1 1 d . . . . .
H17 H 0.232890 0.455835 0.383106 0.038 Uiso 1 1 calc R U . . .
C18 C 0.1560(5) 0.4230(3) 0.4867(3) 0.0312(13) Uani 1 1 d . . . . .
H18 H 0.119257 0.480071 0.488691 0.037 Uiso 1 1 calc R U . . .
C19 C 0.1435(5) 0.3530(3) 0.5472(3) 0.0270(12) Uani 1 1 d . . . . .
C20 C 0.1888(5) 0.2707(4) 0.5404(3) 0.0344(14) Uani 1 1 d . . . . .
H20 H 0.176418 0.222702 0.579986 0.041 Uiso 1 1 calc R U . . .
C21 C 0.2521(5) 0.2572(4) 0.4768(3) 0.0353(14) Uani 1 1 d . . . . .
H21 H 0.281379 0.200000 0.472467 0.042 Uiso 1 1 calc R U . . .
C22 C 0.1367(5) 0.4510(3) 0.6476(3) 0.0253(12) Uani 1 1 d . . . . .
C23 C 0.0738(5) 0.5090(4) 0.6865(3) 0.0339(14) Uani 1 1 d . . . . .
H23 H -0.004959 0.512089 0.699081 0.041 Uiso 1 1 calc R U . . .
C24 C 0.1242(5) 0.5620(4) 0.7071(3) 0.0355(14) Uani 1 1 d . . . . .
H24 H 0.080942 0.600955 0.734174 0.043 Uiso 1 1 calc R U . . .
C25 C 0.2405(5) 0.5578(3) 0.6876(3) 0.0252(12) Uani 1 1 d . . . . .
C26 C 0.3013(5) 0.5031(4) 0.6473(3) 0.0343(14) Uani 1 1 d . . . . .
H26 H 0.379938 0.500259 0.634165 0.041 Uiso 1 1 calc R U . . .
C27 C 0.2483(5) 0.4509(3) 0.6251(3) 0.0303(13) Uani 1 1 d . . . . .
H27 H 0.289921 0.415482 0.594484 0.036 Uiso 1 1 calc R U . . .
C28 C 0.2965(4) 0.6128(3) 0.7132(3) 0.0236(11) Uani 1 1 d . . . . .
C29 C 0.1209(5) 0.2749(3) 0.6995(3) 0.0252(12) Uani 1 1 d . . . . .
C30 C 0.2267(5) 0.2553(4) 0.7229(3) 0.0355(14) Uani 1 1 d . . . . .
H30 H 0.271640 0.297070 0.707321 0.043 Uiso 1 1 calc R U . . .
C31 C 0.2687(5) 0.1755(4) 0.7689(3) 0.0365(14) Uani 1 1 d . . . . .
H31 H 0.342211 0.162523 0.784575 0.044 Uiso 1 1 calc R U . . .
C32 C 0.2034(4) 0.1143(3) 0.7920(3) 0.0208(11) Uani 1 1 d . . . . .
C33 C 0.0967(5) 0.1333(3) 0.7707(3) 0.0276(12) Uani 1 1 d . . . . .
H33 H 0.051585 0.091670 0.787684 0.033 Uiso 1 1 calc R U . . .
C34 C 0.0542(4) 0.2131(3) 0.7243(3) 0.0280(12) Uani 1 1 d . . . . .
H34 H -0.019791 0.225998 0.709308 0.034 Uiso 1 1 calc R U . . .
C35 C 0.2533(4) 0.0268(3) 0.8385(3) 0.0236(11) Uani 1 1 d . . . . .
C1A C 0.2411(5) 0.4787(4) -0.1041(3) 0.0385(15) Uani 1 1 d . . . . .
H1AA H 0.270657 0.438790 -0.135053 0.058 Uiso 1 1 calc R U . . .
H1AB H 0.241428 0.537714 -0.133711 0.058 Uiso 1 1 calc R U . . .
H1AC H 0.163429 0.474698 -0.083999 0.058 Uiso 1 1 calc R U . . .
C2A C 0.3131(4) 0.4558(3) -0.0432(3) 0.0192(10) Uani 1 1 d . . . . .
O1A O 0.3416(3) 0.5121(2) -0.02284(18) 0.0188(7) Uani 1 1 d . . . . .
O2A O 0.3447(3) 0.3760(2) -0.01328(18) 0.0196(7) Uani 1 1 d . . . . .
C1B C 1.1539(6) 0.0663(5) 0.0182(4) 0.065(2) Uani 1 1 d . . . . .
H1BA H 1.157946 0.007336 0.016782 0.098 Uiso 1 1 calc R U . . .
H1BB H 1.221149 0.067795 0.038731 0.098 Uiso 1 1 calc R U . . .
H1BC H 1.150587 0.104685 -0.031664 0.098 Uiso 1 1 calc R U . . .
C2B C 1.0497(4) 0.0957(4) 0.0655(3) 0.0276(12) Uani 1 1 d . . . . .
O1B O 1.0461(3) 0.0396(2) 0.1319(2) 0.0404(11) Uani 1 1 d . . . . .
H1BO H 0.987160 0.056976 0.157416 0.061 Uiso 1 1 calc R U . . .
O2B O 0.9806(3) 0.1616(2) 0.0483(2) 0.0282(8) Uani 1 1 d . . . . .
C1C C 0.3035(6) -0.1064(4) 0.1781(4) 0.0500(18) Uani 1 1 d . . . . .
H1CA H 0.342492 -0.166334 0.198355 0.075 Uiso 1 1 calc R U . . .
H1CB H 0.300927 -0.095527 0.125102 0.075 Uiso 1 1 calc R U . . .
H1CC H 0.226207 -0.096086 0.201993 0.075 Uiso 1 1 calc R U . . .
C2C C 0.3672(5) -0.0460(4) 0.1917(4) 0.0356(14) Uani 1 1 d . . . . .
O1C O 0.4288(4) -0.0834(3) 0.2464(3) 0.0529(13) Uani 1 1 d . . . . .
H1CO H 0.463153 -0.048638 0.252063 0.079 Uiso 1 1 calc R U . . .
O2C O 0.3585(3) 0.0280(2) 0.1566(2) 0.0316(9) Uani 1 1 d . . . . .
C1D C 0.4426(5) 0.6764(3) 0.1256(3) 0.0300(13) Uani 1 1 d . . . . .
H1DA H 0.511367 0.675063 0.145992 0.045 Uiso 1 1 calc R U . . .
H1DB H 0.376438 0.690138 0.159841 0.045 Uiso 1 1 calc R U . . .
H1DC H 0.435497 0.720474 0.078481 0.045 Uiso 1 1 calc R U . . .
C2D C 0.4497(4) 0.5892(3) 0.1139(3) 0.0174(10) Uani 1 1 d . . . . .
O1D O 0.4130(3) 0.5823(2) 0.05922(18) 0.0179(7) Uani 1 1 d . . . . .
O2D O 0.4945(3) 0.5247(2) 0.16277(18) 0.0185(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zr1 O9 2.050(3) . ?
Zr1 O10 2.076(3) . ?
Zr1 O2A 2.186(3) . ?
Zr1 O3 2.195(3) . ?
Zr1 O1 2.201(3) . ?
Zr1 O5 2.218(3) . ?
Zr1 O7 2.306(3) . ?
Zr1 O11 2.381(3) . ?
Zr1 Zr3 3.4928(7) . ?
Zr1 Zr2 3.4985(7) . ?
Zr1 Zr6 3.5118(7) . ?
Zr1 Zr5 3.5867(7) . ?
Zr2 O10 2.061(3) . ?
Zr2 O17 2.124(3) . ?
Zr2 O11 2.191(3) . ?
Zr2 O19 2.204(3) . ?
Zr2 O2 2.212(3) . ?
Zr2 O15 2.231(3) . ?
Zr2 O29 2.248(3) 2_656 ?
Zr2 O28 2.283(3) 2_656 ?
Zr2 C35 2.626(5) 2_656 ?
Zr2 Zr5 3.4609(8) . ?
Zr2 Zr3 3.5236(7) . ?
Zr3 O9 2.039(3) . ?
Zr3 O17 2.075(3) . ?
Zr3 O4 2.202(3) . ?
Zr3 O13 2.211(3) . ?
Zr3 O18 2.214(3) . ?
Zr3 O11 2.224(3) . ?
Zr3 O20 2.277(4) . ?
Zr3 O21 2.292(3) . ?
Zr3 C12 2.654(6) . ?
Zr3 Zr6 3.4890(8) . ?
Zr3 Zr4 3.4976(7) . ?
Zr4 O16 2.057(3) . ?
Zr4 O17 2.096(3) . ?
Zr4 O26 2.197(3) 2_666 ?
Zr4 O18 2.198(3) . ?
Zr4 O19 2.212(3) . ?
Zr4 O22 2.233(3) . ?
Zr4 O25 2.277(4) . ?
Zr4 O24 2.290(3) . ?
Zr4 C14 2.668(5) . ?
Zr4 Zr5 3.4598(7) . ?
Zr4 Zr6 3.4991(7) . ?
Zr5 O10 2.064(3) . ?
Zr5 O16 2.073(3) . ?
Zr5 O14 2.198(3) . ?
Zr5 O23 2.200(3) . ?
Zr5 O1D 2.213(3) 2_665 ?
Zr5 O1A 2.220(3) 2_665 ?
Zr5 O7 2.289(3) . ?
Zr5 O19 2.308(3) . ?
Zr5 Zr6 3.5709(7) . ?
Zr6 O9 2.042(3) . ?
Zr6 O16 2.075(3) . ?
Zr6 O2D 2.190(3) . ?
Zr6 O12 2.192(3) . ?
Zr6 O6 2.241(3) . ?
Zr6 O27 2.242(3) 2_666 ?
Zr6 O7 2.271(3) . ?
Zr6 O18 2.388(3) . ?
P1 C19 1.833(5) . ?
P1 C22 1.841(5) . ?
P1 C29 1.842(5) . ?
O1 C2 1.260(6) . ?
O2 C2 1.265(6) . ?
O3 C4 1.266(6) . ?
O4 C4 1.269(6) . ?
O5 C6 1.259(6) . ?
O6 C6 1.254(6) . ?
O7 H7O 1.0000 . ?
O11 H11O 1.0000 . ?
O12 C15 1.268(6) . ?
O13 C15 1.263(6) . ?
O14 C8 1.267(6) . ?
O15 C8 1.264(6) . ?
O18 H18O 1.0000 . ?
O19 H19O 1.0000 . ?
O20 C12 1.270(7) . ?
O21 C12 1.261(7) . ?
O22 C10 1.260(6) . ?
O23 C10 1.271(6) . ?
O24 C14 1.270(6) . ?
O25 C14 1.275(6) . ?
O26 C28 1.256(6) . ?
O27 C28 1.272(6) . ?
O28 C35 1.264(6) . ?
O29 C35 1.266(6) . ?
C1 C2 1.497(7) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C3 C4 1.505(7) . ?
C3 H3A 0.9800 . ?
C3 H3AB 0.9800 . ?
C3 H3AC 0.9800 . ?
C5 C6 1.508(7) . ?
C5 H5A 0.9800 . ?
C5 H5AB 0.9800 . ?
C5 H5AC 0.9800 . ?
C7 C8 1.488(7) . ?
C7 H7A 0.9800 . ?
C7 H7AB 0.9800 . ?
C7 H7AC 0.9800 . ?
C9 C10 1.501(7) . ?
C9 H9A 0.9800 . ?
C9 H9AB 0.9800 . ?
C9 H9AC 0.9800 . ?
C11 C12 1.491(8) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C13 C14 1.505(8) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C15 C16 1.491(7) . ?
C16 C17 1.373(7) . ?
C16 C21 1.383(7) . ?
C17 C18 1.389(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.401(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.376(7) . ?
C20 C21 1.377(8) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C27 1.368(7) . ?
C22 C23 1.392(8) . ?
C23 C24 1.374(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.405(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.362(8) . ?
C25 C28 1.504(7) . ?
C26 C27 1.402(8) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C29 C30 1.371(8) . ?
C29 C34 1.409(7) . ?
C30 C31 1.381(8) . ?
C30 H30 0.9500 . ?
C31 C32 1.387(7) . ?
C31 H31 0.9500 . ?
C32 C33 1.367(7) . ?
C32 C35 1.497(7) . ?
C33 C34 1.386(7) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C1A C2A 1.480(7) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C2A O1A 1.260(6) . ?
C2A O2A 1.264(6) . ?
C1B C2B 1.501(8) . ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9800 . ?
C1B H1BC 0.9800 . ?
C2B O2B 1.195(6) . ?
C2B O1B 1.338(7) . ?
O1B H1BO 0.8400 . ?
C1C C2C 1.526(8) . ?
C1C H1CA 0.9800 . ?
C1C H1CB 0.9800 . ?
C1C H1CC 0.9800 . ?
C2C O2C 1.203(7) . ?
C2C O1C 1.298(7) . ?
O1C H1CO 0.8400 . ?
C1D C2D 1.513(7) . ?
C1D H1DA 0.9800 . ?
C1D H1DB 0.9800 . ?
C1D H1DC 0.9800 . ?
C2D O1D 1.251(6) . ?
C2D O2D 1.265(6) . ?

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
O9 Zr1 O10 90.27(13) . . ?
O9 Zr1 O2A 145.24(12) . . ?
O10 Zr1 O2A 96.03(13) . . ?
O9 Zr1 O3 84.81(13) . . ?
O10 Zr1 O3 140.65(12) . . ?
O2A Zr1 O3 109.97(12) . . ?
O9 Zr1 O1 142.22(12) . . ?
O10 Zr1 O1 81.86(12) . . ?
O2A Zr1 O1 72.53(12) . . ?
O3 Zr1 O1 78.64(13) . . ?
O9 Zr1 O5 81.84(12) . . ?
O10 Zr1 O5 144.57(12) . . ?
O2A Zr1 O5 73.31(12) . . ?
O3 Zr1 O5 73.24(12) . . ?
O1 Zr1 O5 124.10(12) . . ?
O9 Zr1 O7 69.96(12) . . ?
O10 Zr1 O7 68.36(11) . . ?
O2A Zr1 O7 80.72(12) . . ?
O3 Zr1 O7 142.89(12) . . ?
O1 Zr1 O7 137.32(12) . . ?
O5 Zr1 O7 76.51(11) . . ?
O9 Zr1 O11 69.91(11) . . ?
O10 Zr1 O11 70.10(11) . . ?
O2A Zr1 O11 143.99(11) . . ?
O3 Zr1 O11 71.57(11) . . ?
O1 Zr1 O11 72.68(12) . . ?
O5 Zr1 O11 136.23(12) . . ?
O7 Zr1 O11 120.71(11) . . ?
O9 Zr1 Zr3 31.24(9) . . ?
O10 Zr1 Zr3 82.96(9) . . ?
O2A Zr1 Zr3 176.10(8) . . ?
O3 Zr1 Zr3 72.82(9) . . ?
O1 Zr1 Zr3 110.98(9) . . ?
O5 Zr1 Zr3 105.36(9) . . ?
O7 Zr1 Zr3 95.41(8) . . ?
O11 Zr1 Zr3 39.02(8) . . ?
O9 Zr1 Zr2 81.34(9) . . ?
O10 Zr1 Zr2 32.12(8) . . ?
O2A Zr1 Zr2 120.05(9) . . ?
O3 Zr1 Zr2 108.77(9) . . ?
O1 Zr1 Zr2 72.45(9) . . ?
O5 Zr1 Zr2 162.78(9) . . ?
O7 Zr1 Zr2 94.23(8) . . ?
O11 Zr1 Zr2 38.12(8) . . ?
Zr3 Zr1 Zr2 60.530(14) . . ?
O9 Zr1 Zr6 30.81(9) . . ?
O10 Zr1 Zr6 82.29(9) . . ?
O2A Zr1 Zr6 116.41(8) . . ?
O3 Zr1 Zr6 109.81(9) . . ?
O1 Zr1 Zr6 162.58(9) . . ?
O5 Zr1 Zr6 73.32(8) . . ?
O7 Zr1 Zr6 39.53(8) . . ?
O11 Zr1 Zr6 95.11(8) . . ?
Zr3 Zr1 Zr6 59.748(15) . . ?
Zr2 Zr1 Zr6 90.250(17) . . ?
O9 Zr1 Zr5 80.39(9) . . ?
O10 Zr1 Zr5 29.86(8) . . ?
O2A Zr1 Zr5 88.29(9) . . ?
O3 Zr1 Zr5 161.70(9) . . ?
O1 Zr1 Zr5 106.94(9) . . ?
O5 Zr1 Zr5 114.82(8) . . ?
O7 Zr1 Zr5 38.52(8) . . ?
O11 Zr1 Zr5 93.13(8) . . ?
Zr3 Zr1 Zr5 88.996(15) . . ?
Zr2 Zr1 Zr5 58.464(15) . . ?
Zr6 Zr1 Zr5 60.393(13) . . ?
O10 Zr2 O17 95.34(12) . . ?
O10 Zr2 O11 74.36(12) . . ?
O17 Zr2 O11 69.77(12) . . ?
O10 Zr2 O19 73.76(12) . . ?
O17 Zr2 O19 69.65(12) . . ?
O11 Zr2 O19 124.71(12) . . ?
O10 Zr2 O2 82.40(12) . . ?
O17 Zr2 O2 145.05(12) . . ?
O11 Zr2 O2 76.12(12) . . ?
O19 Zr2 O2 140.47(12) . . ?
O10 Zr2 O15 85.30(12) . . ?
O17 Zr2 O15 141.21(12) . . ?
O11 Zr2 O15 145.38(12) . . ?
O19 Zr2 O15 73.42(12) . . ?
O2 Zr2 O15 73.60(12) . . ?
O10 Zr2 O29 150.15(12) . 2_656 ?
O17 Zr2 O29 89.35(12) . 2_656 ?
O11 Zr2 O29 79.76(12) . 2_656 ?
O19 Zr2 O29 134.76(12) . 2_656 ?
O2 Zr2 O29 77.13(12) . 2_656 ?
O15 Zr2 O29 109.01(12) . 2_656 ?
O10 Zr2 O28 152.39(12) . 2_656 ?
O17 Zr2 O28 84.94(12) . 2_656 ?
O11 Zr2 O28 130.41(12) . 2_656 ?
O19 Zr2 O28 80.56(12) . 2_656 ?
O2 Zr2 O28 112.71(12) . 2_656 ?
O15 Zr2 O28 77.69(12) . 2_656 ?
O29 Zr2 O28 57.33(12) 2_656 2_656 ?
O10 Zr2 C35 178.68(14) . 2_656 ?
O17 Zr2 C35 84.04(14) . 2_656 ?
O11 Zr2 C35 104.33(14) . 2_656 ?
O19 Zr2 C35 107.06(14) . 2_656 ?
O2 Zr2 C35 97.44(14) . 2_656 ?
O15 Zr2 C35 95.91(14) . 2_656 ?
O29 Zr2 C35 28.79(14) 2_656 2_656 ?
O28 Zr2 C35 28.77(13) 2_656 2_656 ?
O10 Zr2 Zr5 32.98(9) . . ?
O17 Zr2 Zr5 85.42(8) . . ?
O11 Zr2 Zr5 100.21(8) . . ?
O19 Zr2 Zr5 41.04(8) . . ?
O2 Zr2 Zr5 108.34(9) . . ?
O15 Zr2 Zr5 74.22(8) . . ?
O29 Zr2 Zr5 174.41(9) 2_656 . ?
O28 Zr2 Zr5 120.07(8) 2_656 . ?
C35 Zr2 Zr5 147.93(11) 2_656 . ?
O10 Zr2 Zr1 32.39(9) . . ?
O17 Zr2 Zr1 85.13(9) . . ?
O11 Zr2 Zr1 42.13(8) . . ?
O19 Zr2 Zr1 98.79(8) . . ?
O2 Zr2 Zr1 74.38(9) . . ?
O15 Zr2 Zr1 112.18(9) . . ?
O29 Zr2 Zr1 119.51(9) 2_656 . ?
O28 Zr2 Zr1 169.61(9) 2_656 . ?
C35 Zr2 Zr1 146.31(11) 2_656 . ?
Zr5 Zr2 Zr1 62.042(15) . . ?
O10 Zr2 Zr3 82.36(9) . . ?
O17 Zr2 Zr3 32.53(8) . . ?
O11 Zr2 Zr3 37.38(8) . . ?
O19 Zr2 Zr3 94.40(9) . . ?
O2 Zr2 Zr3 113.42(9) . . ?
O15 Zr2 Zr3 164.71(8) . . ?
O29 Zr2 Zr3 86.09(9) 2_656 . ?
O28 Zr2 Zr3 109.98(9) 2_656 . ?
C35 Zr2 Zr3 96.52(11) 2_656 . ?
Zr5 Zr2 Zr3 90.543(15) . . ?
Zr1 Zr2 Zr3 59.655(14) . . ?
O9 Zr3 O17 94.18(12) . . ?
O9 Zr3 O4 85.49(13) . . ?
O17 Zr3 O4 142.29(13) . . ?
O9 Zr3 O13 82.85(13) . . ?
O17 Zr3 O13 144.20(13) . . ?
O4 Zr3 O13 73.28(13) . . ?
O9 Zr3 O18 73.54(12) . . ?
O17 Zr3 O18 70.46(12) . . ?
O4 Zr3 O18 143.37(12) . . ?
O13 Zr3 O18 74.54(12) . . ?
O9 Zr3 O11 73.45(12) . . ?
O17 Zr3 O11 70.00(12) . . ?
O4 Zr3 O11 73.85(12) . . ?
O13 Zr3 O11 140.58(12) . . ?
O18 Zr3 O11 125.41(12) . . ?
O9 Zr3 O20 151.30(13) . . ?
O17 Zr3 O20 90.29(13) . . ?
O4 Zr3 O20 107.75(14) . . ?
O13 Zr3 O20 77.14(13) . . ?
O18 Zr3 O20 81.38(13) . . ?
O11 Zr3 O20 134.14(12) . . ?
O9 Zr3 O21 151.72(13) . . ?
O17 Zr3 O21 86.26(13) . . ?
O4 Zr3 O21 77.31(13) . . ?
O13 Zr3 O21 112.70(13) . . ?
O18 Zr3 O21 132.15(13) . . ?
O11 Zr3 O21 80.23(12) . . ?
O20 Zr3 O21 56.81(14) . . ?
O9 Zr3 C12 179.60(17) . . ?
O17 Zr3 C12 86.22(15) . . ?
O4 Zr3 C12 94.24(15) . . ?
O13 Zr3 C12 96.79(16) . . ?
O18 Zr3 C12 106.54(16) . . ?
O11 Zr3 C12 106.77(16) . . ?
O20 Zr3 C12 28.57(16) . . ?
O21 Zr3 C12 28.36(15) . . ?
O9 Zr3 Zr6 31.26(9) . . ?
O17 Zr3 Zr6 85.96(9) . . ?
O4 Zr3 Zr6 110.14(9) . . ?
O13 Zr3 Zr6 73.09(9) . . ?
O18 Zr3 Zr6 42.59(8) . . ?
O11 Zr3 Zr6 98.79(8) . . ?
O20 Zr3 Zr6 121.38(10) . . ?
O21 Zr3 Zr6 172.01(10) . . ?
C12 Zr3 Zr6 148.77(13) . . ?
O9 Zr3 Zr1 31.43(9) . . ?
O17 Zr3 Zr1 85.99(9) . . ?
O4 Zr3 Zr1 74.27(9) . . ?
O13 Zr3 Zr1 107.07(9) . . ?
O18 Zr3 Zr1 99.22(9) . . ?
O11 Zr3 Zr1 42.39(8) . . ?
O20 Zr3 Zr1 175.77(10) . . ?
O21 Zr3 Zr1 120.82(10) . . ?
C12 Zr3 Zr1 148.74(14) . . ?
Zr6 Zr3 Zr1 60.397(13) . . ?
O9 Zr3 Zr4 81.04(9) . . ?
O17 Zr3 Zr4 33.20(9) . . ?
O4 Zr3 Zr4 164.73(9) . . ?
O13 Zr3 Zr4 111.86(9) . . ?
O18 Zr3 Zr4 37.40(8) . . ?
O11 Zr3 Zr4 95.28(8) . . ?
O20 Zr3 Zr4 87.51(10) . . ?
O21 Zr3 Zr4 111.98(10) . . ?
C12 Zr3 Zr4 99.26(13) . . ?
Zr6 Zr3 Zr4 60.109(13) . . ?
Zr1 Zr3 Zr4 90.460(16) . . ?
O16 Zr4 O17 96.46(12) . . ?
O16 Zr4 O26 81.92(13) . 2_666 ?
O17 Zr4 O26 145.25(13) . 2_666 ?
O16 Zr4 O18 74.52(12) . . ?
O17 Zr4 O18 70.40(12) . . ?
O26 Zr4 O18 75.81(12) 2_666 . ?
O16 Zr4 O19 74.16(12) . . ?
O17 Zr4 O19 69.99(12) . . ?
O26 Zr4 O19 140.27(12) 2_666 . ?
O18 Zr4 O19 125.33(12) . . ?
O16 Zr4 O22 84.39(12) . . ?
O17 Zr4 O22 141.99(13) . . ?
O26 Zr4 O22 72.65(13) 2_666 . ?
O18 Zr4 O22 144.09(12) . . ?
O19 Zr4 O22 73.81(12) . . ?
O16 Zr4 O25 151.22(13) . . ?
O17 Zr4 O25 89.80(13) . . ?
O26 Zr4 O25 77.15(13) 2_666 . ?
O18 Zr4 O25 81.30(13) . . ?
O19 Zr4 O25 133.88(12) . . ?
O22 Zr4 O25 107.54(13) . . ?
O16 Zr4 O24 151.50(13) . . ?
O17 Zr4 O24 85.54(12) . . ?
O26 Zr4 O24 112.15(13) 2_666 . ?
O18 Zr4 O24 131.83(12) . . ?
O19 Zr4 O24 79.96(12) . . ?
O22 Zr4 O24 77.05(12) . . ?
O25 Zr4 O24 56.81(13) . . ?
O16 Zr4 C14 177.64(14) . . ?
O17 Zr4 C14 85.90(14) . . ?
O26 Zr4 C14 96.20(14) 2_666 . ?
O18 Zr4 C14 106.45(15) . . ?
O19 Zr4 C14 106.66(15) . . ?
O22 Zr4 C14 93.70(14) . . ?
O25 Zr4 C14 28.49(15) . . ?
O24 Zr4 C14 28.39(14) . . ?
O16 Zr4 Zr5 33.25(9) . . ?
O17 Zr4 Zr5 85.87(9) . . ?
O26 Zr4 Zr5 108.34(9) 2_666 . ?
O18 Zr4 Zr5 100.40(9) . . ?
O19 Zr4 Zr5 41.10(8) . . ?
O22 Zr4 Zr5 74.18(9) . . ?
O25 Zr4 Zr5 174.48(9) . . ?
O24 Zr4 Zr5 119.31(9) . . ?
C14 Zr4 Zr5 147.30(12) . . ?
O16 Zr4 Zr3 83.20(9) . . ?
O17 Zr4 Zr3 32.83(9) . . ?
O26 Zr4 Zr3 113.41(9) 2_666 . ?
O18 Zr4 Zr3 37.71(8) . . ?
O19 Zr4 Zr3 94.96(8) . . ?
O22 Zr4 Zr3 165.17(9) . . ?
O25 Zr4 Zr3 87.20(10) . . ?
O24 Zr4 Zr3 111.08(9) . . ?
C14 Zr4 Zr3 98.89(11) . . ?
Zr5 Zr4 Zr3 90.997(16) . . ?
O16 Zr4 Zr6 32.27(9) . . ?
O17 Zr4 Zr6 85.40(9) . . ?
O26 Zr4 Zr6 74.82(9) 2_666 . ?
O18 Zr4 Zr6 42.32(8) . . ?
O19 Zr4 Zr6 98.59(8) . . ?
O22 Zr4 Zr6 111.44(9) . . ?
O25 Zr4 Zr6 121.35(10) . . ?
O24 Zr4 Zr6 170.76(9) . . ?
C14 Zr4 Zr6 148.53(12) . . ?
Zr5 Zr4 Zr6 61.744(14) . . ?
Zr3 Zr4 Zr6 59.823(15) . . ?
O10 Zr5 O16 92.65(12) . . ?
O10 Zr5 O14 85.11(12) . . ?
O16 Zr5 O14 143.02(12) . . ?
O10 Zr5 O23 143.36(12) . . ?
O16 Zr5 O23 84.47(12) . . ?
O14 Zr5 O23 76.09(13) . . ?
O10 Zr5 O1D 87.45(12) . 2_665 ?
O16 Zr5 O1D 143.16(12) . 2_665 ?
O14 Zr5 O1D 73.73(12) . 2_665 ?
O23 Zr5 O1D 116.04(12) . 2_665 ?
O10 Zr5 O1A 143.03(12) . 2_665 ?
O16 Zr5 O1A 87.51(12) . 2_665 ?
O14 Zr5 O1A 115.71(12) . 2_665 ?
O23 Zr5 O1A 73.48(12) . 2_665 ?
O1D Zr5 O1A 71.34(12) 2_665 2_665 ?
O10 Zr5 O7 68.89(11) . . ?
O16 Zr5 O7 68.87(12) . . ?
O14 Zr5 O7 141.38(12) . . ?
O23 Zr5 O7 140.64(12) . . ?
O1D Zr5 O7 76.96(12) 2_665 . ?
O1A Zr5 O7 76.84(11) 2_665 . ?
O10 Zr5 O19 71.50(12) . . ?
O16 Zr5 O19 71.82(12) . . ?
O14 Zr5 O19 72.51(12) . . ?
O23 Zr5 O19 72.95(11) . . ?
O1D Zr5 O19 141.35(11) 2_665 . ?
O1A Zr5 O19 141.88(12) 2_665 . ?
O7 Zr5 O19 121.43(11) . . ?
O10 Zr5 Zr4 83.94(9) . . ?
O16 Zr5 Zr4 32.95(9) . . ?
O14 Zr5 Zr4 110.42(9) . . ?
O23 Zr5 Zr4 73.93(9) . . ?
O1D Zr5 Zr4 170.02(8) 2_665 . ?
O1A Zr5 Zr4 113.22(9) 2_665 . ?
O7 Zr5 Zr4 95.18(8) . . ?
O19 Zr5 Zr4 39.05(8) . . ?
O10 Zr5 Zr2 32.93(9) . . ?
O16 Zr5 Zr2 84.53(8) . . ?
O14 Zr5 Zr2 73.71(8) . . ?
O23 Zr5 Zr2 110.66(9) . . ?
O1D Zr5 Zr2 112.70(8) 2_665 . ?
O1A Zr5 Zr2 170.58(9) 2_665 . ?
O7 Zr5 Zr2 95.53(8) . . ?
O19 Zr5 Zr2 38.81(8) . . ?
Zr4 Zr5 Zr2 61.427(13) . . ?
O10 Zr5 Zr6 80.93(9) . . ?
O16 Zr5 Zr6 30.59(9) . . ?
O14 Zr5 Zr6 163.59(9) . . ?
O23 Zr5 Zr6 110.70(9) . . ?
O1D Zr5 Zr6 113.97(8) 2_665 . ?
O1A Zr5 Zr6 80.70(8) 2_665 . ?
O7 Zr5 Zr6 38.28(8) . . ?
O19 Zr5 Zr6 94.77(8) . . ?
Zr4 Zr5 Zr6 59.669(15) . . ?
Zr2 Zr5 Zr6 89.885(15) . . ?
O10 Zr5 Zr1 30.06(8) . . ?
O16 Zr5 Zr1 81.42(9) . . ?
O14 Zr5 Zr1 110.79(9) . . ?
O23 Zr5 Zr1 163.46(9) . . ?
O1D Zr5 Zr1 80.50(8) 2_665 . ?
O1A Zr5 Zr1 114.30(8) 2_665 . ?
O7 Zr5 Zr1 38.85(8) . . ?
O19 Zr5 Zr1 94.36(8) . . ?
Zr4 Zr5 Zr1 89.526(15) . . ?
Zr2 Zr5 Zr1 59.494(13) . . ?
Zr6 Zr5 Zr1 58.765(13) . . ?
O9 Zr6 O16 91.05(12) . . ?
O9 Zr6 O2D 146.37(12) . . ?
O16 Zr6 O2D 96.63(12) . . ?
O9 Zr6 O12 85.26(13) . . ?
O16 Zr6 O12 141.93(13) . . ?
O2D Zr6 O12 107.21(12) . . ?
O9 Zr6 O6 82.12(12) . . ?
O16 Zr6 O6 145.06(12) . . ?
O2D Zr6 O6 72.91(12) . . ?
O12 Zr6 O6 71.89(13) . . ?
O9 Zr6 O27 141.36(13) . 2_666 ?
O16 Zr6 O27 81.30(12) . 2_666 ?
O2D Zr6 O27 72.27(12) . 2_666 ?
O12 Zr6 O27 78.40(13) . 2_666 ?
O6 Zr6 O27 124.05(12) . 2_666 ?
O9 Zr6 O7 70.82(12) . . ?
O16 Zr6 O7 69.21(12) . . ?
O2D Zr6 O7 81.43(11) . . ?
O12 Zr6 O7 142.32(12) . . ?
O6 Zr6 O7 76.21(12) . . ?
O27 Zr6 O7 137.63(12) 2_666 . ?
O9 Zr6 O18 69.78(12) . . ?
O16 Zr6 O18 70.20(12) . . ?
O2D Zr6 O18 143.37(12) . . ?
O12 Zr6 O18 73.02(12) . . ?
O6 Zr6 O18 136.30(11) . . ?
O27 Zr6 O18 72.01(12) 2_666 . ?
O7 Zr6 O18 121.57(11) . . ?
O9 Zr6 Zr3 31.22(9) . . ?
O16 Zr6 Zr3 83.19(9) . . ?
O2D Zr6 Zr3 177.47(9) . . ?
O12 Zr6 Zr3 74.22(9) . . ?
O6 Zr6 Zr3 105.82(8) . . ?
O27 Zr6 Zr3 110.17(9) 2_666 . ?
O7 Zr6 Zr3 96.17(8) . . ?
O18 Zr6 Zr3 38.86(8) . . ?
O9 Zr6 Zr4 80.97(9) . . ?
O16 Zr6 Zr4 31.96(9) . . ?
O2D Zr6 Zr4 120.75(9) . . ?
O12 Zr6 Zr4 110.45(9) . . ?
O6 Zr6 Zr4 162.64(8) . . ?
O27 Zr6 Zr4 72.60(9) 2_666 . ?
O7 Zr6 Zr4 94.47(8) . . ?
O18 Zr6 Zr4 38.30(8) . . ?
Zr3 Zr6 Zr4 60.068(15) . . ?
O9 Zr6 Zr1 30.96(9) . . ?
O16 Zr6 Zr1 83.33(9) . . ?
O2D Zr6 Zr1 117.62(9) . . ?
O12 Zr6 Zr1 109.72(9) . . ?
O6 Zr6 Zr1 73.26(8) . . ?
O27 Zr6 Zr1 162.69(9) 2_666 . ?
O7 Zr6 Zr1 40.25(8) . . ?
O18 Zr6 Zr1 95.28(8) . . ?
Zr3 Zr6 Zr1 59.855(14) . . ?
Zr4 Zr6 Zr1 90.123(16) . . ?
O9 Zr6 Zr5 80.90(9) . . ?
O16 Zr6 Zr5 30.57(9) . . ?
O2D Zr6 Zr5 89.28(9) . . ?
O12 Zr6 Zr5 163.51(9) . . ?
O6 Zr6 Zr5 114.65(9) . . ?
O27 Zr6 Zr5 107.24(9) 2_666 . ?
O7 Zr6 Zr5 38.64(8) . . ?
O18 Zr6 Zr5 93.68(8) . . ?
Zr3 Zr6 Zr5 89.310(15) . . ?
Zr4 Zr6 Zr5 58.587(14) . . ?
Zr1 Zr6 Zr5 60.842(15) . . ?
C19 P1 C22 101.5(2) . . ?
C19 P1 C29 100.1(2) . . ?
C22 P1 C29 101.6(2) . . ?
C2 O1 Zr1 135.7(3) . . ?
C2 O2 Zr2 132.1(3) . . ?
C4 O3 Zr1 135.3(3) . . ?
C4 O4 Zr3 132.6(3) . . ?
C6 O5 Zr1 134.5(3) . . ?
C6 O6 Zr6 133.7(3) . . ?
Zr6 O7 Zr5 103.08(13) . . ?
Zr6 O7 Zr1 100.23(12) . . ?
Zr5 O7 Zr1 102.63(12) . . ?
Zr6 O7 H7O 116.2 . . ?
Zr5 O7 H7O 116.2 . . ?
Zr1 O7 H7O 116.2 . . ?
Zr3 O9 Zr6 117.52(15) . . ?
Zr3 O9 Zr1 117.33(15) . . ?
Zr6 O9 Zr1 118.23(15) . . ?
Zr2 O10 Zr5 114.08(14) . . ?
Zr2 O10 Zr1 115.49(14) . . ?
Zr5 O10 Zr1 120.08(14) . . ?
Zr2 O11 Zr3 105.88(13) . . ?
Zr2 O11 Zr1 99.74(12) . . ?
Zr3 O11 Zr1 98.59(11) . . ?
Zr2 O11 H11O 116.6 . . ?
Zr3 O11 H11O 116.6 . . ?
Zr1 O11 H11O 116.6 . . ?
C15 O12 Zr6 132.7(3) . . ?
C15 O13 Zr3 133.9(3) . . ?
C8 O14 Zr5 134.8(3) . . ?
C8 O15 Zr2 132.4(3) . . ?
Zr4 O16 Zr5 113.79(15) . . ?
Zr4 O16 Zr6 115.76(15) . . ?
Zr5 O16 Zr6 118.83(15) . . ?
Zr3 O17 Zr4 113.98(15) . . ?
Zr3 O17 Zr2 114.07(14) . . ?
Zr4 O17 Zr2 113.77(14) . . ?
Zr4 O18 Zr3 104.89(13) . . ?
Zr4 O18 Zr6 99.38(12) . . ?
Zr3 O18 Zr6 98.55(12) . . ?
Zr4 O18 H18O 117.0 . . ?
Zr3 O18 H18O 117.0 . . ?
Zr6 O18 H18O 117.0 . . ?
Zr2 O19 Zr4 106.34(13) . . ?
Zr2 O19 Zr5 100.15(12) . . ?
Zr4 O19 Zr5 99.86(12) . . ?
Zr2 O19 H19O 116.0 . . ?
Zr4 O19 H19O 116.0 . . ?
Zr5 O19 H19O 116.0 . . ?
C12 O20 Zr3 92.5(3) . . ?
C12 O21 Zr3 92.0(3) . . ?
C10 O22 Zr4 132.6(3) . . ?
C10 O23 Zr5 134.4(3) . . ?
C14 O24 Zr4 92.6(3) . . ?
C14 O25 Zr4 93.1(3) . . ?
C28 O26 Zr4 132.3(3) . 2_666 ?
C28 O27 Zr6 132.7(3) . 2_666 ?
C35 O28 Zr2 90.9(3) . 2_656 ?
C35 O29 Zr2 92.5(3) . 2_656 ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 O2 125.1(4) . . ?
O1 C2 C1 118.3(5) . . ?
O2 C2 C1 116.6(4) . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3AB 109.5 . . ?
H3A C3 H3AB 109.5 . . ?
C4 C3 H3AC 109.5 . . ?
H3A C3 H3AC 109.5 . . ?
H3AB C3 H3AC 109.5 . . ?
O3 C4 O4 125.0(4) . . ?
O3 C4 C3 117.2(5) . . ?
O4 C4 C3 117.8(5) . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5AB 109.5 . . ?
H5A C5 H5AB 109.5 . . ?
C6 C5 H5AC 109.5 . . ?
H5A C5 H5AC 109.5 . . ?
H5AB C5 H5AC 109.5 . . ?
O6 C6 O5 125.0(4) . . ?
O6 C6 C5 118.5(4) . . ?
O5 C6 C5 116.5(4) . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7AB 109.5 . . ?
H7A C7 H7AB 109.5 . . ?
C8 C7 H7AC 109.5 . . ?
H7A C7 H7AC 109.5 . . ?
H7AB C7 H7AC 109.5 . . ?
O15 C8 O14 124.3(4) . . ?
O15 C8 C7 119.1(4) . . ?
O14 C8 C7 116.6(4) . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9AB 109.5 . . ?
H9A C9 H9AB 109.5 . . ?
C10 C9 H9AC 109.5 . . ?
H9A C9 H9AC 109.5 . . ?
H9AB C9 H9AC 109.5 . . ?
O22 C10 O23 124.7(4) . . ?
O22 C10 C9 118.8(5) . . ?
O23 C10 C9 116.4(5) . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O21 C12 O20 118.3(5) . . ?
O21 C12 C11 121.1(6) . . ?
O20 C12 C11 120.6(6) . . ?
O21 C12 Zr3 59.6(3) . . ?
O20 C12 Zr3 59.0(3) . . ?
C11 C12 Zr3 174.5(5) . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O24 C14 O25 117.3(5) . . ?
O24 C14 C13 122.1(5) . . ?
O25 C14 C13 120.6(5) . . ?
O24 C14 Zr4 59.0(3) . . ?
O25 C14 Zr4 58.4(3) . . ?
C13 C14 Zr4 175.3(4) . . ?
O13 C15 O12 125.7(5) . . ?
O13 C15 C16 117.0(5) . . ?
O12 C15 C16 117.3(4) . . ?
C17 C16 C21 119.0(5) . . ?
C17 C16 C15 121.6(5) . . ?
C21 C16 C15 119.4(5) . . ?
C16 C17 C18 120.8(5) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C17 C18 C19 119.5(5) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C20 C19 C18 119.0(5) . . ?
C20 C19 P1 122.9(4) . . ?
C18 C19 P1 118.1(4) . . ?
C19 C20 C21 120.6(5) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C20 C21 C16 120.7(5) . . ?
C20 C21 H21 119.7 . . ?
C16 C21 H21 119.7 . . ?
C27 C22 C23 119.4(5) . . ?
C27 C22 P1 123.7(4) . . ?
C23 C22 P1 116.9(4) . . ?
C24 C23 C22 120.8(5) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C23 C24 C25 119.2(5) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 H24 120.4 . . ?
C26 C25 C24 120.0(5) . . ?
C26 C25 C28 120.9(5) . . ?
C24 C25 C28 119.1(5) . . ?
C25 C26 C27 120.2(5) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C22 C27 C26 120.1(5) . . ?
C22 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
O26 C28 O27 126.4(5) . . ?
O26 C28 C25 116.2(5) . . ?
O27 C28 C25 117.3(5) . . ?
C30 C29 C34 119.0(5) . . ?
C30 C29 P1 123.7(4) . . ?
C34 C29 P1 117.2(4) . . ?
C29 C30 C31 120.8(5) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 H30 119.6 . . ?
C30 C31 C32 119.9(5) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C33 C32 C31 120.2(5) . . ?
C33 C32 C35 121.0(4) . . ?
C31 C32 C35 118.8(5) . . ?
C32 C33 C34 120.2(5) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C33 C34 C29 119.8(5) . . ?
C33 C34 H34 120.1 . . ?
C29 C34 H34 120.1 . . ?
O28 C35 O29 118.4(5) . . ?
O28 C35 C32 121.2(5) . . ?
O29 C35 C32 120.4(4) . . ?
O28 C35 Zr2 60.3(3) . 2_656 ?
O29 C35 Zr2 58.8(3) . 2_656 ?
C32 C35 Zr2 169.1(3) . 2_656 ?
C2A C1A H1AA 109.5 . . ?
C2A C1A H1AB 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
C2A C1A H1AC 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
O1A C2A O2A 122.3(5) . . ?
O1A C2A C1A 122.1(5) . . ?
O2A C2A C1A 115.6(4) . . ?
C2A O1A Zr5 145.6(3) . 2_665 ?
C2A O2A Zr1 138.0(3) . . ?
C2B C1B H1BA 109.5 . . ?
C2B C1B H1BB 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
C2B C1B H1BC 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
O2B C2B O1B 123.6(5) . . ?
O2B C2B C1B 125.5(6) . . ?
O1B C2B C1B 110.9(5) . . ?
C2B O1B H1BO 109.5 . . ?
C2C C1C H1CA 109.5 . . ?
C2C C1C H1CB 109.5 . . ?
H1CA C1C H1CB 109.5 . . ?
C2C C1C H1CC 109.5 . . ?
H1CA C1C H1CC 109.5 . . ?
H1CB C1C H1CC 109.5 . . ?
O2C C2C O1C 124.7(5) . . ?
O2C C2C C1C 123.3(6) . . ?
O1C C2C C1C 112.0(5) . . ?
C2C O1C H1CO 109.5 . . ?
C2D C1D H1DA 109.5 . . ?
C2D C1D H1DB 109.5 . . ?
H1DA C1D H1DB 109.5 . . ?
C2D C1D H1DC 109.5 . . ?
H1DA C1D H1DC 109.5 . . ?
H1DB C1D H1DC 109.5 . . ?
O1D C2D O2D 122.8(4) . . ?
O1D C2D C1D 121.5(4) . . ?
O2D C2D C1D 115.7(4) . . ?
C2D O1D Zr5 146.0(3) . 2_665 ?
C2D O2D Zr6 137.8(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
Zr1 O1 C2 O2 7.1(8) . . . . ?
Zr1 O1 C2 C1 -169.6(4) . . . . ?
Zr2 O2 C2 O1 -2.0(7) . . . . ?
Zr2 O2 C2 C1 174.7(3) . . . . ?
Zr1 O3 C4 O4 0.9(8) . . . . ?
Zr1 O3 C4 C3 -177.2(4) . . . . ?
Zr3 O4 C4 O3 -3.7(8) . . . . ?
Zr3 O4 C4 C3 174.4(4) . . . . ?
Zr6 O6 C6 O5 5.7(7) . . . . ?
Zr6 O6 C6 C5 -173.5(3) . . . . ?
Zr1 O5 C6 O6 -7.0(8) . . . . ?
Zr1 O5 C6 C5 172.2(3) . . . . ?
Zr2 O15 C8 O14 -9.8(7) . . . . ?
Zr2 O15 C8 C7 170.1(3) . . . . ?
Zr5 O14 C8 O15 9.0(8) . . . . ?
Zr5 O14 C8 C7 -170.9(3) . . . . ?
Zr4 O22 C10 O23 6.2(7) . . . . ?
Zr4 O22 C10 C9 -173.6(4) . . . . ?
Zr5 O23 C10 O22 -4.7(8) . . . . ?
Zr5 O23 C10 C9 175.1(3) . . . . ?
Zr3 O21 C12 O20 6.5(5) . . . . ?
Zr3 O21 C12 C11 -173.7(6) . . . . ?
Zr3 O20 C12 O21 -6.6(5) . . . . ?
Zr3 O20 C12 C11 173.6(6) . . . . ?
Zr4 O24 C14 O25 -5.1(5) . . . . ?
Zr4 O24 C14 C13 174.6(5) . . . . ?
Zr4 O25 C14 O24 5.2(5) . . . . ?
Zr4 O25 C14 C13 -174.6(5) . . . . ?
Zr3 O13 C15 O12 -2.0(8) . . . . ?
Zr3 O13 C15 C16 178.9(3) . . . . ?
Zr6 O12 C15 O13 8.1(8) . . . . ?
Zr6 O12 C15 C16 -172.8(3) . . . . ?
O13 C15 C16 C17 -165.8(5) . . . . ?
O12 C15 C16 C17 15.0(8) . . . . ?
O13 C15 C16 C21 15.3(7) . . . . ?
O12 C15 C16 C21 -163.9(5) . . . . ?
C21 C16 C17 C18 3.8(9) . . . . ?
C15 C16 C17 C18 -175.0(5) . . . . ?
C16 C17 C18 C19 1.9(9) . . . . ?
C17 C18 C19 C20 -6.0(9) . . . . ?
C17 C18 C19 P1 175.7(4) . . . . ?
C22 P1 C19 C20 128.3(5) . . . . ?
C29 P1 C19 C20 24.2(5) . . . . ?
C22 P1 C19 C18 -53.4(5) . . . . ?
C29 P1 C19 C18 -157.6(4) . . . . ?
C18 C19 C20 C21 4.3(9) . . . . ?
P1 C19 C20 C21 -177.4(5) . . . . ?
C19 C20 C21 C16 1.5(9) . . . . ?
C17 C16 C21 C20 -5.6(9) . . . . ?
C15 C16 C21 C20 173.3(5) . . . . ?
C19 P1 C22 C27 -28.4(5) . . . . ?
C29 P1 C22 C27 74.6(5) . . . . ?
C19 P1 C22 C23 153.4(4) . . . . ?
C29 P1 C22 C23 -103.6(5) . . . . ?
C27 C22 C23 C24 -4.6(9) . . . . ?
P1 C22 C23 C24 173.7(5) . . . . ?
C22 C23 C24 C25 0.7(9) . . . . ?
C23 C24 C25 C26 1.5(9) . . . . ?
C23 C24 C25 C28 -177.1(5) . . . . ?
C24 C25 C26 C27 0.1(9) . . . . ?
C28 C25 C26 C27 178.7(5) . . . . ?
C23 C22 C27 C26 6.1(9) . . . . ?
P1 C22 C27 C26 -172.1(4) . . . . ?
C25 C26 C27 C22 -3.9(9) . . . . ?
Zr4 O26 C28 O27 -10.7(8) 2_666 . . . ?
Zr4 O26 C28 C25 164.2(3) 2_666 . . . ?
Zr6 O27 C28 O26 16.2(8) 2_666 . . . ?
Zr6 O27 C28 C25 -158.7(3) 2_666 . . . ?
C26 C25 C28 O26 153.6(5) . . . . ?
C24 C25 C28 O26 -27.8(7) . . . . ?
C26 C25 C28 O27 -31.1(7) . . . . ?
C24 C25 C28 O27 147.6(5) . . . . ?
C19 P1 C29 C30 74.6(5) . . . . ?
C22 P1 C29 C30 -29.4(5) . . . . ?
C19 P1 C29 C34 -100.9(4) . . . . ?
C22 P1 C29 C34 155.0(4) . . . . ?
C34 C29 C30 C31 1.4(9) . . . . ?
P1 C29 C30 C31 -174.1(5) . . . . ?
C29 C30 C31 C32 -0.2(9) . . . . ?
C30 C31 C32 C33 -1.3(9) . . . . ?
C30 C31 C32 C35 176.8(5) . . . . ?
C31 C32 C33 C34 1.6(8) . . . . ?
C35 C32 C33 C34 -176.5(5) . . . . ?
C32 C33 C34 C29 -0.4(8) . . . . ?
C30 C29 C34 C33 -1.1(8) . . . . ?
P1 C29 C34 C33 174.7(4) . . . . ?
Zr2 O28 C35 O29 -9.6(5) 2_656 . . . ?
Zr2 O28 C35 C32 167.5(4) 2_656 . . . ?
Zr2 O29 C35 O28 9.8(5) 2_656 . . . ?
Zr2 O29 C35 C32 -167.3(4) 2_656 . . . ?
C33 C32 C35 O28 -9.2(7) . . . . ?
C31 C32 C35 O28 172.7(5) . . . . ?
C33 C32 C35 O29 167.9(5) . . . . ?
C31 C32 C35 O29 -10.2(7) . . . . ?
C33 C32 C35 Zr2 85.6(19) . . . 2_656 ?
C31 C32 C35 Zr2 -92.5(19) . . . 2_656 ?
O2A C2A O1A Zr5 175.8(3) . . . 2_665 ?
C1A C2A O1A Zr5 -3.6(9) . . . 2_665 ?
O1A C2A O2A Zr1 27.0(7) . . . . ?
C1A C2A O2A Zr1 -153.5(4) . . . . ?
O2D C2D O1D Zr5 -177.6(3) . . . 2_665 ?
C1D C2D O1D Zr5 2.6(8) . . . 2_665 ?
O1D C2D O2D Zr6 -23.1(7) . . . . ?
C1D C2D O2D Zr6 156.8(3) . . . . ?

_refine_diff_density_max         3.000
_refine_diff_density_min         -0.906
_refine_diff_density_rms         0.138



####################################################################### 
# 
# 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_Compound1
_database_code_depnum_ccdc_archive 'CCDC 1585874'
_audit_update_record             
;
2017-11-15 deposited with the CCDC.
2018-02-19 downloaded from the CCDC.
;
# [Zr12(O)8(OH)8(CH3COO)24].4CH3COOH.2HCOOH.2.#H2O  

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'	C48 H80 O64 Zr12, 4(C2 H4 O2), 2(C H2 O2), 0.486(H2 O)'
_chemical_formula_sum            'C58 H100.97 O76.48 Zr12'
_chemical_formula_weight         3116.73

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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   20.287(3)
_cell_length_b                   12.5914(18)
_cell_length_c                   20.241(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.188(2)
_cell_angle_gamma                90
_cell_volume                     5088.9(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    9863
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      31.51

_exptl_crystal_description       plates
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.034
_exptl_crystal_F_000             3082
_exptl_transmission_factor_min   0.78111
_exptl_transmission_factor_max   0.92536
_exptl_crystal_size_max          0.249
_exptl_crystal_size_mid          0.167
_exptl_crystal_size_min          0.088
_exptl_absorpt_coefficient_mu    1.291
_shelx_estimated_absorpt_T_min   0.739
_shelx_estimated_absorpt_T_max   0.895
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6983
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'SADABS-2012/1 Bruker AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Bruker TXS Rotating anode'
_diffrn_measurement_device_type  'Bruker APEX-II Pt135 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            92593
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.912
_diffrn_reflns_theta_max         31.518
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             16932
_reflns_number_gt                13990
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 0.00 -2.00 0.0350
1.00 2.00 -1.00 0.1020
-1.00 0.00 1.00 0.0480
1.00 2.00 0.00 0.0920
0.00 2.00 1.00 0.0870
1.00 -2.00 -2.00 0.1180
1.00 0.00 0.00 0.0150
-1.00 2.00 2.00 0.0920
-1.00 0.00 0.00 0.0690
-3.00 -1.00 -1.00 0.0870
2.00 0.00 1.00 0.0200
1.00 0.00 1.00 0.0260
0.00 0.00 1.00 0.0330
1.00 -2.00 0.00 0.1150
-2.00 -1.00 2.00 0.0970

_computing_data_collection       'Bruker AXS APEX2 2013.4-1'
_computing_cell_refinement       'Bruker AXS SAINT V8.30C, 2013'
_computing_data_reduction        'Bruker AXS SAINT V7.68A, 2013'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.0476P)²+15.1441P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16932
_refine_ls_number_parameters     765
_refine_ls_number_restraints     1458
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0369
_refine_ls_wR_factor_ref         0.1077
_refine_ls_wR_factor_gt          0.0995
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.002
_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 0.18709(2) 0.45934(2) 0.46996(2) 0.01312(6) Uani 1 1 d . . . . .
Zr2 Zr 0.34184(2) 0.33188(2) 0.48605(2) 0.00994(5) Uani 1 1 d . . . . .
Zr3 Zr 0.33288(2) 0.59883(2) 0.53526(2) 0.00946(5) Uani 1 1 d . . . . .
Zr4 Zr 0.24519(2) 0.66349(2) 0.37619(2) 0.01222(6) Uani 1 1 d . . . . .
Zr5 Zr 0.25480(2) 0.39588(2) 0.32649(2) 0.01279(6) Uani 1 1 d . . . . .
Zr6 Zr 0.39875(2) 0.53778(2) 0.38688(2) 0.00906(5) Uani 1 1 d . . . . .
O2 O 0.28578(9) 0.45624(14) 0.51172(10) 0.0122(3) Uani 1 1 d . . . . .
O3 O 0.22156(9) 0.62669(15) 0.47546(10) 0.0139(3) Uani 1 1 d . . . . .
H3 H 0.193379 0.679310 0.494890 0.017 Uiso 1 1 calc R U . . .
O4 O 0.20478(9) 0.50919(16) 0.37603(10) 0.0149(4) Uani 1 1 d . . . . .
O5 O 0.34367(9) 0.40126(14) 0.39252(9) 0.0114(3) Uani 1 1 d . . . . .
O6 O 0.40517(9) 0.48461(14) 0.49639(9) 0.0101(3) Uani 1 1 d . . . . .
H6 H 0.451156 0.479135 0.523812 0.012 Uiso 1 1 calc R U . . .
O7 O 0.29667(9) 0.55568(15) 0.31551(10) 0.0137(3) Uani 1 1 d . . . . .
H7 H 0.298358 0.579214 0.268650 0.016 Uiso 1 1 calc R U . . .
O8 O 0.33564(9) 0.62759(14) 0.43441(9) 0.0111(3) Uani 1 1 d . . . . .
O9 O 0.41045(10) 0.47490(16) 0.28737(10) 0.0141(3) Uani 1 1 d . . . . .
O10 O 0.31789(10) 0.38132(16) 0.24776(10) 0.0167(4) Uani 1 1 d . . . . .
O11 O 0.40386(10) 0.68112(15) 0.32593(10) 0.0143(4) Uani 1 1 d . . . . .
O12 O 0.30600(10) 0.76643(16) 0.32042(10) 0.0157(4) Uani 1 1 d . . . . .
O13 O 0.48226(9) 0.63394(15) 0.44203(9) 0.0119(3) Uani 1 1 d . . . . .
O14 O 0.55840(9) 0.73830(15) 0.50096(10) 0.0133(3) Uani 1 1 d . . . . .
O15 O 0.27907(10) 0.22565(16) 0.32128(11) 0.0176(4) Uani 1 1 d . . . . .
O16 O 0.33343(10) 0.18485(15) 0.42464(10) 0.0148(4) Uani 1 1 d . . . . .
O17 O 0.15351(11) 0.31971(18) 0.28616(12) 0.0243(5) Uani 1 1 d . . . . .
O18 O 0.18383(11) 0.45578(19) 0.23309(11) 0.0233(4) Uani 1 1 d . . . . .
O19 O 0.25689(10) 0.81566(16) 0.43056(11) 0.0170(4) Uani 1 1 d . . . . .
O20 O 0.31258(10) 0.77279(15) 0.53295(11) 0.0160(4) Uani 1 1 d . . . . .
O21 O 0.17886(11) 0.68377(19) 0.27409(12) 0.0237(4) Uani 1 1 d . . . . .
O22 O 0.13614(11) 0.72045(19) 0.36231(12) 0.0239(5) Uani 1 1 d . . . . .
O23 O 0.26698(10) 0.61633(16) 0.60885(10) 0.0154(4) Uani 1 1 d . . . . .
O24 O 0.17631(10) 0.51624(16) 0.57232(10) 0.0168(4) Uani 1 1 d . . . . .
O25 O 0.37829(9) 0.50839(15) 0.62587(10) 0.0132(3) Uani 1 1 d . . . . .
O26 O 0.38320(10) 0.33869(15) 0.59449(10) 0.0138(3) Uani 1 1 d . . . . .
O27 O 0.42706(9) 0.67762(15) 0.57561(10) 0.0128(3) Uani 1 1 d . . . . .
O28 O 0.51068(9) 0.56240(15) 0.59429(9) 0.0121(3) Uani 1 1 d . . . . .
O29 O 0.27821(10) 0.23207(16) 0.53753(10) 0.0166(4) Uani 1 1 d . . . . .
O30 O 0.17957(11) 0.31677(17) 0.53070(12) 0.0203(4) Uani 1 1 d . . . . .
O31 O 0.08520(11) 0.5373(2) 0.45313(12) 0.0278(5) Uani 1 1 d . . . . .
O32 O 0.09218(12) 0.3776(2) 0.41402(14) 0.0332(6) Uani 1 1 d . . . . .
O33 O 0.23279(10) 0.32865(15) 0.41999(10) 0.0146(4) Uani 1 1 d . . . . .
H33 H 0.208856 0.258887 0.416428 0.017 Uiso 1 1 calc R U . . .
C1 C 0.37326(13) 0.4233(2) 0.24163(13) 0.0138(5) Uani 1 1 d . . . . .
C2 C 0.39649(15) 0.4124(2) 0.17575(14) 0.0195(5) Uani 1 1 d . . . . .
H2A H 0.369145 0.358965 0.148243 0.029 Uiso 1 1 calc R U . . .
H2B H 0.443531 0.390154 0.183570 0.029 Uiso 1 1 calc R U . . .
H2C H 0.392011 0.480780 0.152305 0.029 Uiso 1 1 calc R U . . .
C3 C 0.36280(14) 0.7540(2) 0.30382(13) 0.0142(5) Uani 1 1 d . . . . .
C4 C 0.38379(16) 0.8298(2) 0.25443(16) 0.0212(6) Uani 1 1 d . . . . .
H4A H 0.347994 0.881651 0.240475 0.032 Uiso 1 1 calc R U . . .
H4B H 0.392506 0.790489 0.215093 0.032 Uiso 1 1 calc R U . . .
H4C H 0.424609 0.866980 0.275410 0.032 Uiso 1 1 calc R U . . .
C5 C 0.50137(13) 0.7239(2) 0.46501(13) 0.0120(4) Uani 1 1 d . . . . .
C6 C 0.45721(15) 0.8200(2) 0.45121(16) 0.0187(5) Uani 1 1 d . . . . .
H6A H 0.464644 0.866885 0.490460 0.028 Uiso 1 1 calc R U . . .
H6B H 0.410193 0.797681 0.441915 0.028 Uiso 1 1 calc R U . . .
H6C H 0.467960 0.858059 0.412244 0.028 Uiso 1 1 calc R U . . .
C7 C 0.30891(14) 0.1613(2) 0.36482(15) 0.0159(5) Uani 1 1 d . . . . .
C8 C 0.31584(17) 0.0479(2) 0.34293(17) 0.0230(6) Uani 1 1 d . . . . .
H8A H 0.360574 0.021473 0.362091 0.034 Uiso 1 1 calc R U . . .
H8B H 0.309529 0.044811 0.293841 0.034 Uiso 1 1 calc R U . . .
H8C H 0.281917 0.003857 0.358660 0.034 Uiso 1 1 calc R U . . .
C9 C 0.13889(15) 0.3903(3) 0.24200(16) 0.0228(6) Uani 1 1 d . . . . .
C10 C 0.06946(17) 0.3976(4) 0.2019(2) 0.0362(9) Uani 1 1 d . . . . .
H10A H 0.056393 0.328634 0.181247 0.054 Uiso 1 1 calc R U . . .
H10B H 0.068438 0.451393 0.166700 0.054 Uiso 1 1 calc R U . . .
H10C H 0.038149 0.417701 0.231466 0.054 Uiso 1 1 calc R U . . .
C11 C 0.28528(14) 0.8390(2) 0.48952(16) 0.0167(5) Uani 1 1 d . . . . .
C12 C 0.28842(19) 0.9544(2) 0.50934(18) 0.0274(7) Uani 1 1 d . . . . .
H12A H 0.288209 0.960459 0.557569 0.041 Uiso 1 1 calc R U . . .
H12B H 0.249515 0.991762 0.484265 0.041 Uiso 1 1 calc R U . . .
H12C H 0.329579 0.986012 0.499078 0.041 Uiso 1 1 calc R U . . .
C13 C 0.12826(15) 0.7045(2) 0.29953(17) 0.0227(6) Uani 1 1 d . . . . .
C14 C 0.05998(18) 0.7080(4) 0.2566(2) 0.0425(10) Uani 1 1 d . . . . .
H14A H 0.045863 0.782076 0.248933 0.064 Uiso 1 1 calc R U . . .
H14B H 0.028018 0.670489 0.279275 0.064 Uiso 1 1 calc R U . . .
H14C H 0.061457 0.673690 0.213377 0.064 Uiso 1 1 calc R U . . .
C15 C 0.21149(14) 0.5739(2) 0.61523(15) 0.0165(5) Uani 1 1 d . . . . .
C16 C 0.18672(17) 0.5973(3) 0.67974(18) 0.0291(7) Uani 1 1 d . . . . .
H16A H 0.165433 0.533717 0.694329 0.044 Uiso 1 1 calc R U . . .
H16B H 0.154062 0.655371 0.672360 0.044 Uiso 1 1 calc R U . . .
H16C H 0.224578 0.618086 0.714430 0.044 Uiso 1 1 calc R U . . .
C17 C 0.39396(13) 0.4125(2) 0.63697(13) 0.0133(4) Uani 1 1 d . . . . .
C18 C 0.42793(17) 0.3823(2) 0.70662(15) 0.0222(6) Uani 1 1 d . . . . .
H18A H 0.470010 0.345455 0.704294 0.033 Uiso 1 1 calc R U . . .
H18B H 0.398555 0.335265 0.726875 0.033 Uiso 1 1 calc R U . . .
H18C H 0.437348 0.446482 0.734047 0.033 Uiso 1 1 calc R U . . .
C19 C 0.48566(12) 0.6515(2) 0.60334(13) 0.0112(4) Uani 1 1 d . . . . .
C20 C 0.52457(15) 0.7336(2) 0.64811(16) 0.0196(5) Uani 1 1 d . . . . .
H20A H 0.572630 0.722235 0.649815 0.029 Uiso 1 1 calc R U . . .
H20B H 0.514164 0.727567 0.693429 0.029 Uiso 1 1 calc R U . . .
H20C H 0.512289 0.804670 0.630271 0.029 Uiso 1 1 calc R U . . .
C21 C 0.21940(15) 0.2415(2) 0.55017(16) 0.0200(5) Uani 1 1 d . . . . .
C22 C 0.1951(2) 0.1557(3) 0.5909(2) 0.0413(10) Uani 1 1 d . . . . .
H22A H 0.153027 0.177993 0.604262 0.062 Uiso 1 1 calc R U . . .
H22B H 0.228725 0.142242 0.631117 0.062 Uiso 1 1 calc DR U . . .
H22C H 0.187487 0.090613 0.564102 0.062 Uiso 1 1 calc R U . . .
C23 C 0.05685(15) 0.4581(3) 0.42069(17) 0.0293(7) Uani 1 1 d . . . . .
C24 C -0.01689(18) 0.4593(5) 0.3922(2) 0.0557(15) Uani 1 1 d . . . . .
H24A H -0.042444 0.449740 0.428618 0.084 Uiso 1 1 calc R U . . .
H24B H -0.027415 0.401518 0.359649 0.084 Uiso 1 1 calc R U . . .
H24C H -0.028826 0.527462 0.369934 0.084 Uiso 1 1 calc R U . . .
C1F C 0.2389(2) 0.6433(5) 0.1438(3) 0.0741(16) Uani 1 1 d D . . . .
H1F H 0.242977 0.695855 0.111103 0.089 Uiso 1 1 calc R U . . .
O1F O 0.1804(2) 0.5928(4) 0.1413(3) 0.0907(15) Uani 1 1 d D . . . .
H1F1 H 0.165654 0.604547 0.176865 0.136 Uiso 1 1 d R U . . .
O2F O 0.28611(16) 0.6235(2) 0.18659(14) 0.0381(6) Uani 1 1 d D . . . .
C1AA C 0.1082(6) -0.0125(7) 0.3743(6) 0.045(2) Uani 0.500(7) 1 d D U P A 1
H1AA H 0.091569 -0.031520 0.327342 0.068 Uiso 0.500(7) 1 calc R U P A 1
H1AB H 0.074858 -0.031995 0.401705 0.068 Uiso 0.500(7) 1 calc R U P A 1
H1AC H 0.150096 -0.050695 0.390400 0.068 Uiso 0.500(7) 1 calc R U P A 1
C2AA C 0.1205(3) 0.1017(5) 0.3793(5) 0.0274(18) Uani 0.500(7) 1 d D U P A 1
O1AA O 0.1696(5) 0.1328(14) 0.4139(6) 0.020(2) Uani 0.500(7) 1 d D U P A 1
O2AA O 0.0701(2) 0.1704(4) 0.3649(3) 0.0319(14) Uani 0.500(7) 1 d D U P A 1
H2AA H 0.084829 0.232592 0.370879 0.048 Uiso 0.500(7) 1 calc R U P A 1
C1AB C 0.1107(5) -0.0091(7) 0.3451(6) 0.042(2) Uani 0.500(7) 1 d D U P A 2
H1AD H 0.102397 -0.013242 0.296019 0.063 Uiso 0.500(7) 1 calc R U P A 2
H1AE H 0.069551 -0.027046 0.361802 0.063 Uiso 0.500(7) 1 calc R U P A 2
H1AF H 0.146126 -0.059358 0.363498 0.063 Uiso 0.500(7) 1 calc R U P A 2
C2AB C 0.1315(4) 0.0983(6) 0.3661(3) 0.0260(17) Uani 0.500(7) 1 d D U P A 2
O1AB O 0.1767(5) 0.1338(14) 0.4042(6) 0.0179(19) Uani 0.500(7) 1 d D U P A 2
O2AB O 0.1028(3) 0.1346(5) 0.3063(3) 0.0508(19) Uani 0.500(7) 1 d D U P A 2
H2AB H 0.107749 0.200738 0.305042 0.076 Uiso 0.500(7) 1 calc R U P A 2
C1S C 0.0258(5) 0.8214(8) 0.5434(5) 0.065(3) Uani 0.611(9) 1 d D U P B 3
H1SA H -0.019355 0.811833 0.517387 0.097 Uiso 0.611(9) 1 calc R U P B 3
H1SB H 0.033107 0.896582 0.554856 0.097 Uiso 0.611(9) 1 calc R U P B 3
H1SC H 0.030470 0.779304 0.584750 0.097 Uiso 0.611(9) 1 calc R U P B 3
C2S C 0.0777(4) 0.7844(6) 0.5017(4) 0.0388(15) Uani 0.611(9) 1 d D U P B 3
O1S O 0.1319(3) 0.7557(5) 0.5234(3) 0.0390(14) Uani 0.611(9) 1 d D U P B 3
O2S O 0.0479(3) 0.7789(5) 0.4378(3) 0.0489(16) Uani 0.611(9) 1 d D U P B 3
H2S H 0.074195 0.751184 0.414969 0.073 Uiso 0.611(9) 1 calc R U P B 3
C1SB C 0.0684(7) 0.9028(10) 0.5519(9) 0.083(5) Uani 0.389(9) 1 d D U P B 4
H1SD H 0.039478 0.941995 0.516216 0.125 Uiso 0.389(9) 1 calc R U P B 4
H1SE H 0.104747 0.949175 0.573455 0.125 Uiso 0.389(9) 1 calc R U P B 4
H1SF H 0.042083 0.879064 0.585321 0.125 Uiso 0.389(9) 1 calc R U P B 4
C2SB C 0.0982(5) 0.8059(8) 0.5217(6) 0.075(4) Uani 0.389(9) 1 d D U P B 4
O1SB O 0.1526(4) 0.7738(7) 0.5385(5) 0.040(2) Uani 0.389(9) 1 d D U P B 4
O2SB O 0.0488(5) 0.7555(10) 0.4819(8) 0.092(4) Uani 0.389(9) 1 d D U P B 4
H2SB H 0.064329 0.702987 0.464287 0.138 Uiso 0.389(9) 1 calc R U P B 4
O1W O 0.2567(6) 0.3488(9) 0.6870(6) 0.041(4) Uani 0.243(10) 1 d D . P . .
H1W H 0.2738(17) 0.2776(11) 0.680(2) 0.062 Uiso 0.243(10) 1 d D U P . .
H2W H 0.270(3) 0.392(2) 0.6515(17) 0.062 Uiso 0.243(10) 1 d D U P . .


_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 2.0312(19) . ?
Zr1 O4 2.093(2) . ?
Zr1 O30 2.196(2) . ?
Zr1 O3 2.217(2) . ?
Zr1 O33 2.2186(19) . ?
Zr1 O24 2.239(2) . ?
Zr1 O31 2.259(2) . ?
Zr1 O32 2.297(2) . ?
Zr1 C23 2.654(3) . ?
Zr1 Zr2 3.4895(5) . ?
Zr1 Zr3 3.4923(5) . ?
Zr1 Zr5 3.5170(5) . ?
Zr2 O2 2.0554(18) . ?
Zr2 O5 2.0912(19) . ?
Zr2 O14 2.1812(19) 3_666 ?
Zr2 O29 2.193(2) . ?
Zr2 O26 2.209(2) . ?
Zr2 O16 2.2196(19) . ?
Zr2 O6 2.3016(18) . ?
Zr2 O33 2.374(2) . ?
Zr2 Zr5 3.4901(5) . ?
Zr2 Zr3 3.5197(6) . ?
Zr2 Zr6 3.5920(5) . ?
Zr3 O2 2.0500(18) . ?
Zr3 O8 2.0838(19) . ?
Zr3 O27 2.1794(19) . ?
Zr3 O23 2.181(2) . ?
Zr3 O25 2.2162(19) . ?
Zr3 O20 2.2277(19) . ?
Zr3 O6 2.2906(18) . ?
Zr3 O3 2.3918(19) . ?
Zr3 Zr4 3.4884(5) . ?
Zr3 Zr6 3.5802(5) . ?
Zr4 O8 2.0482(18) . ?
Zr4 O4 2.109(2) . ?
Zr4 O3 2.196(2) . ?
Zr4 O19 2.201(2) . ?
Zr4 O7 2.213(2) . ?
Zr4 O12 2.229(2) . ?
Zr4 O21 2.272(2) . ?
Zr4 O22 2.295(2) . ?
Zr4 C13 2.646(3) . ?
Zr4 Zr6 3.4669(5) . ?
Zr5 O5 2.0468(19) . ?
Zr5 O4 2.1048(19) . ?
Zr5 O33 2.190(2) . ?
Zr5 O15 2.206(2) . ?
Zr5 O7 2.210(2) . ?
Zr5 O10 2.221(2) . ?
Zr5 O17 2.284(2) . ?
Zr5 O18 2.292(2) . ?
Zr5 C9 2.653(3) . ?
Zr5 Zr6 3.4572(5) . ?
Zr6 O5 2.0643(18) . ?
Zr6 O8 2.0687(18) . ?
Zr6 O11 2.1990(19) . ?
Zr6 O28 2.2055(18) 3_666 ?
Zr6 O9 2.2157(19) . ?
Zr6 O13 2.2166(19) . ?
Zr6 O6 2.2970(19) . ?
Zr6 O7 2.3170(19) . ?
O3 H3 1.0000 . ?
O6 H6 1.0000 . ?
O7 H7 1.0000 . ?
O9 C1 1.266(3) . ?
O10 C1 1.267(3) . ?
O11 C3 1.266(3) . ?
O12 C3 1.266(3) . ?
O13 C5 1.260(3) . ?
O14 C5 1.266(3) . ?
O15 C7 1.269(4) . ?
O16 C7 1.260(3) . ?
O17 C9 1.258(4) . ?
O18 C9 1.266(4) . ?
O19 C11 1.265(4) . ?
O20 C11 1.266(3) . ?
O21 C13 1.255(4) . ?
O22 C13 1.269(4) . ?
O23 C15 1.273(3) . ?
O24 C15 1.254(3) . ?
O25 C17 1.258(3) . ?
O26 C17 1.259(3) . ?
O27 C19 1.265(3) . ?
O28 C19 1.258(3) . ?
O29 C21 1.269(4) . ?
O30 C21 1.263(4) . ?
O31 C23 1.274(4) . ?
O32 C23 1.262(5) . ?
O33 H33 1.0000 . ?
C1 C2 1.497(4) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.498(4) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.502(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.509(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.499(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.506(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.500(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.509(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.504(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.504(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.495(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.505(5) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C1F O2F 1.199(2) . ?
C1F O1F 1.339(2) . ?
C1F H1F 0.9500 . ?
O1F H1F1 0.8400 . ?
C1AA C2AA 1.460(7) . ?
C1AA H1AA 0.9800 . ?
C1AA H1AB 0.9800 . ?
C1AA H1AC 0.9800 . ?
C2AA O1AA 1.179(5) . ?
C2AA O2AA 1.332(2) . ?
O2AA H2AA 0.8400 . ?
C1AB C2AB 1.457(7) . ?
C1AB H1AD 0.9800 . ?
C1AB H1AE 0.9800 . ?
C1AB H1AF 0.9800 . ?
C2AB O1AB 1.179(5) . ?
C2AB O2AB 1.328(2) . ?
O2AB H2AB 0.8400 . ?
C1S C2S 1.534(10) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C2S O1S 1.167(8) . ?
C2S O2S 1.330(9) . ?
O2S H2S 0.8400 . ?
C1SB C2SB 1.535(10) . ?
C1SB H1SD 0.9800 . ?
C1SB H1SE 0.9800 . ?
C1SB H1SF 0.9800 . ?
C2SB O1SB 1.168(8) . ?
C2SB O2SB 1.330(9) . ?
O2SB H2SB 0.8400 . ?
O1W H1W 0.9800(10) . ?
O1W H2W 0.9800(11) . ?

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 O4 93.96(8) . . ?
O2 Zr1 O30 84.97(8) . . ?
O4 Zr1 O30 142.54(8) . . ?
O2 Zr1 O3 73.64(7) . . ?
O4 Zr1 O3 69.96(8) . . ?
O30 Zr1 O3 143.26(8) . . ?
O2 Zr1 O33 73.43(7) . . ?
O4 Zr1 O33 69.86(8) . . ?
O30 Zr1 O33 74.03(8) . . ?
O3 Zr1 O33 125.06(7) . . ?
O2 Zr1 O24 82.62(7) . . ?
O4 Zr1 O24 143.64(8) . . ?
O30 Zr1 O24 73.49(8) . . ?
O3 Zr1 O24 74.39(7) . . ?
O33 Zr1 O24 140.91(8) . . ?
O2 Zr1 O31 151.58(8) . . ?
O4 Zr1 O31 91.84(9) . . ?
O30 Zr1 O31 106.68(9) . . ?
O3 Zr1 O31 82.35(8) . . ?
O33 Zr1 O31 134.30(8) . . ?
O24 Zr1 O31 76.35(8) . . ?
O2 Zr1 O32 151.05(9) . . ?
O4 Zr1 O32 87.13(9) . . ?
O30 Zr1 O32 76.97(10) . . ?
O3 Zr1 O32 132.85(9) . . ?
O33 Zr1 O32 79.88(9) . . ?
O24 Zr1 O32 112.88(9) . . ?
O31 Zr1 O32 57.00(10) . . ?
O2 Zr1 C23 177.13(10) . . ?
O4 Zr1 C23 88.84(9) . . ?
O30 Zr1 C23 92.42(11) . . ?
O3 Zr1 C23 107.99(10) . . ?
O33 Zr1 C23 107.02(10) . . ?
O24 Zr1 C23 95.51(9) . . ?
O31 Zr1 C23 28.64(10) . . ?
O32 Zr1 C23 28.37(11) . . ?
O2 Zr1 Zr2 31.57(5) . . ?
O4 Zr1 Zr2 85.79(5) . . ?
O30 Zr1 Zr2 73.88(6) . . ?
O3 Zr1 Zr2 99.32(5) . . ?
O33 Zr1 Zr2 42.25(5) . . ?
O24 Zr1 Zr2 107.12(5) . . ?
O31 Zr1 Zr2 176.43(6) . . ?
O32 Zr1 Zr2 120.12(7) . . ?
C23 Zr1 Zr2 148.40(8) . . ?
O2 Zr1 Zr3 31.32(5) . . ?
O4 Zr1 Zr3 85.60(5) . . ?
O30 Zr1 Zr3 109.71(6) . . ?
O3 Zr1 Zr3 42.64(5) . . ?
O33 Zr1 Zr3 98.71(5) . . ?
O24 Zr1 Zr3 72.76(5) . . ?
O31 Zr1 Zr3 121.99(7) . . ?
O32 Zr1 Zr3 172.62(8) . . ?
C23 Zr1 Zr3 149.93(9) . . ?
Zr2 Zr1 Zr3 60.547(12) . . ?
O2 Zr1 Zr5 80.74(6) . . ?
O4 Zr1 Zr5 33.19(5) . . ?
O30 Zr1 Zr5 110.64(6) . . ?
O3 Zr1 Zr5 95.26(5) . . ?
O33 Zr1 Zr5 36.81(5) . . ?
O24 Zr1 Zr5 162.37(5) . . ?
O31 Zr1 Zr5 117.05(6) . . ?
O32 Zr1 Zr5 84.66(7) . . ?
C23 Zr1 Zr5 101.34(7) . . ?
Zr2 Zr1 Zr5 59.750(9) . . ?
Zr3 Zr1 Zr5 89.915(11) . . ?
O2 Zr2 O5 90.56(7) . . ?
O2 Zr2 O14 145.21(7) . 3_666 ?
O5 Zr2 O14 96.53(7) . 3_666 ?
O2 Zr2 O29 85.29(8) . . ?
O5 Zr2 O29 140.89(7) . . ?
O14 Zr2 O29 108.80(8) 3_666 . ?
O2 Zr2 O26 81.32(7) . . ?
O5 Zr2 O26 144.98(7) . . ?
O14 Zr2 O26 73.42(7) 3_666 . ?
O29 Zr2 O26 72.66(7) . . ?
O2 Zr2 O16 141.80(7) . . ?
O5 Zr2 O16 81.57(7) . . ?
O14 Zr2 O16 72.99(7) 3_666 . ?
O29 Zr2 O16 78.15(8) . . ?
O26 Zr2 O16 124.54(7) . . ?
O2 Zr2 O6 70.45(7) . . ?
O5 Zr2 O6 68.55(7) . . ?
O14 Zr2 O6 80.59(7) 3_666 . ?
O29 Zr2 O6 143.29(7) . . ?
O26 Zr2 O6 76.66(7) . . ?
O16 Zr2 O6 137.24(7) . . ?
O2 Zr2 O33 69.71(7) . . ?
O5 Zr2 O33 70.21(7) . . ?
O14 Zr2 O33 144.41(7) 3_666 . ?
O29 Zr2 O33 71.91(7) . . ?
O26 Zr2 O33 135.45(7) . . ?
O16 Zr2 O33 72.46(7) . . ?
O6 Zr2 O33 121.00(6) . . ?
O2 Zr2 Zr1 31.16(5) . . ?
O5 Zr2 Zr1 83.29(5) . . ?
O14 Zr2 Zr1 176.25(5) 3_666 . ?
O29 Zr2 Zr1 73.28(6) . . ?
O26 Zr2 Zr1 104.61(5) . . ?
O16 Zr2 Zr1 110.65(5) . . ?
O6 Zr2 Zr1 95.89(5) . . ?
O33 Zr2 Zr1 38.92(5) . . ?
O2 Zr2 Zr5 81.14(5) . . ?
O5 Zr2 Zr5 32.11(5) . . ?
O14 Zr2 Zr5 120.79(5) 3_666 . ?
O29 Zr2 Zr5 109.15(6) . . ?
O26 Zr2 Zr5 162.14(5) . . ?
O16 Zr2 Zr5 72.43(5) . . ?
O6 Zr2 Zr5 94.25(5) . . ?
O33 Zr2 Zr5 38.22(5) . . ?
Zr1 Zr2 Zr5 60.517(9) . . ?
O2 Zr2 Zr3 30.94(5) . . ?
O5 Zr2 Zr3 82.38(5) . . ?
O14 Zr2 Zr3 116.49(5) 3_666 . ?
O29 Zr2 Zr3 110.40(5) . . ?
O26 Zr2 Zr3 73.21(5) . . ?
O16 Zr2 Zr3 162.24(5) . . ?
O6 Zr2 Zr3 39.85(4) . . ?
O33 Zr2 Zr3 94.94(5) . . ?
Zr1 Zr2 Zr3 59.766(8) . . ?
Zr5 Zr2 Zr3 89.906(9) . . ?
O2 Zr2 Zr6 80.70(5) . . ?
O5 Zr2 Zr6 29.97(5) . . ?
O14 Zr2 Zr6 88.66(5) 3_666 . ?
O29 Zr2 Zr6 162.50(6) . . ?
O26 Zr2 Zr6 115.10(5) . . ?
O16 Zr2 Zr6 106.83(5) . . ?
O6 Zr2 Zr6 38.59(5) . . ?
O33 Zr2 Zr6 93.28(5) . . ?
Zr1 Zr2 Zr6 89.352(11) . . ?
Zr5 Zr2 Zr6 58.418(10) . . ?
Zr3 Zr2 Zr6 60.442(11) . . ?
O2 Zr3 O8 90.95(8) . . ?
O2 Zr3 O27 145.84(7) . . ?
O8 Zr3 O27 96.56(7) . . ?
O2 Zr3 O23 86.01(8) . . ?
O8 Zr3 O23 141.01(7) . . ?
O27 Zr3 O23 107.50(7) . . ?
O2 Zr3 O25 81.42(7) . . ?
O8 Zr3 O25 145.16(7) . . ?
O27 Zr3 O25 73.46(7) . . ?
O23 Zr3 O25 72.67(7) . . ?
O2 Zr3 O20 141.21(7) . . ?
O8 Zr3 O20 81.11(7) . . ?
O27 Zr3 O20 72.95(7) . . ?
O23 Zr3 O20 77.39(8) . . ?
O25 Zr3 O20 124.81(7) . . ?
O2 Zr3 O6 70.77(7) . . ?
O8 Zr3 O6 69.07(7) . . ?
O27 Zr3 O6 80.93(7) . . ?
O23 Zr3 O6 143.60(7) . . ?
O25 Zr3 O6 76.34(7) . . ?
O20 Zr3 O6 137.51(7) . . ?
O2 Zr3 O3 69.59(7) . . ?
O8 Zr3 O3 70.45(7) . . ?
O27 Zr3 O3 144.05(7) . . ?
O23 Zr3 O3 72.12(7) . . ?
O25 Zr3 O3 135.33(7) . . ?
O20 Zr3 O3 71.99(7) . . ?
O6 Zr3 O3 121.52(7) . . ?
O2 Zr3 Zr4 81.33(5) . . ?
O8 Zr3 Zr4 32.10(5) . . ?
O27 Zr3 Zr4 120.65(5) . . ?
O23 Zr3 Zr4 109.43(5) . . ?
O25 Zr3 Zr4 162.41(5) . . ?
O20 Zr3 Zr4 71.88(5) . . ?
O6 Zr3 Zr4 94.73(5) . . ?
O3 Zr3 Zr4 38.46(5) . . ?
O2 Zr3 Zr1 31.00(5) . . ?
O8 Zr3 Zr1 83.36(5) . . ?
O27 Zr3 Zr1 176.75(5) . . ?
O23 Zr3 Zr1 74.27(5) . . ?
O25 Zr3 Zr1 104.78(5) . . ?
O20 Zr3 Zr1 110.21(5) . . ?
O6 Zr3 Zr1 96.03(5) . . ?
O3 Zr3 Zr1 38.89(5) . . ?
Zr4 Zr3 Zr1 60.564(8) . . ?
O2 Zr3 Zr2 31.03(5) . . ?
O8 Zr3 Zr2 82.93(5) . . ?
O27 Zr3 Zr2 117.06(5) . . ?
O23 Zr3 Zr2 111.00(5) . . ?
O25 Zr3 Zr2 73.07(5) . . ?
O20 Zr3 Zr2 162.12(5) . . ?
O6 Zr3 Zr2 40.08(5) . . ?
O3 Zr3 Zr2 95.06(5) . . ?
Zr4 Zr3 Zr2 90.290(9) . . ?
Zr1 Zr3 Zr2 59.687(9) . . ?
O2 Zr3 Zr6 81.06(5) . . ?
O8 Zr3 Zr6 30.32(5) . . ?
O27 Zr3 Zr6 88.82(5) . . ?
O23 Zr3 Zr6 163.59(5) . . ?
O25 Zr3 Zr6 114.94(5) . . ?
O20 Zr3 Zr6 106.77(6) . . ?
O6 Zr3 Zr6 38.77(5) . . ?
O3 Zr3 Zr6 93.79(5) . . ?
Zr4 Zr3 Zr6 58.725(11) . . ?
Zr1 Zr3 Zr6 89.500(11) . . ?
Zr2 Zr3 Zr6 60.779(7) . . ?
O8 Zr4 O4 96.09(7) . . ?
O8 Zr4 O3 75.24(7) . . ?
O4 Zr4 O3 70.08(7) . . ?
O8 Zr4 O19 84.15(7) . . ?
O4 Zr4 O19 144.12(8) . . ?
O3 Zr4 O19 75.40(8) . . ?
O8 Zr4 O7 73.81(7) . . ?
O4 Zr4 O7 69.84(8) . . ?
O3 Zr4 O7 125.40(7) . . ?
O19 Zr4 O7 142.35(8) . . ?
O8 Zr4 O12 84.26(7) . . ?
O4 Zr4 O12 141.71(8) . . ?
O3 Zr4 O12 144.68(7) . . ?
O19 Zr4 O12 74.14(8) . . ?
O7 Zr4 O12 73.61(7) . . ?
O8 Zr4 O21 150.96(8) . . ?
O4 Zr4 O21 86.25(8) . . ?
O3 Zr4 O21 131.75(8) . . ?
O19 Zr4 O21 110.55(8) . . ?
O7 Zr4 O21 79.97(8) . . ?
O12 Zr4 O21 76.46(8) . . ?
O8 Zr4 O22 152.30(8) . . ?
O4 Zr4 O22 85.51(8) . . ?
O3 Zr4 O22 79.41(8) . . ?
O19 Zr4 O22 78.79(8) . . ?
O7 Zr4 O22 131.54(8) . . ?
O12 Zr4 O22 111.36(8) . . ?
O21 Zr4 O22 56.68(8) . . ?
O8 Zr4 C13 178.40(9) . . ?
O4 Zr4 C13 82.58(9) . . ?
O3 Zr4 C13 105.05(9) . . ?
O19 Zr4 C13 97.45(9) . . ?
O7 Zr4 C13 104.86(9) . . ?
O12 Zr4 C13 96.24(9) . . ?
O21 Zr4 C13 28.28(10) . . ?
O22 Zr4 C13 28.64(10) . . ?
O8 Zr4 Zr6 32.82(5) . . ?
O4 Zr4 Zr6 85.65(5) . . ?
O3 Zr4 Zr6 100.70(5) . . ?
O19 Zr4 Zr6 110.48(5) . . ?
O7 Zr4 Zr6 41.18(5) . . ?
O12 Zr4 Zr6 74.06(5) . . ?
O21 Zr4 Zr6 119.28(6) . . ?
O22 Zr4 Zr6 170.53(6) . . ?
C13 Zr4 Zr6 145.92(7) . . ?
O8 Zr4 Zr3 32.72(5) . . ?
O4 Zr4 Zr3 85.47(5) . . ?
O3 Zr4 Zr3 42.64(5) . . ?
O19 Zr4 Zr3 75.49(6) . . ?
O7 Zr4 Zr3 98.95(5) . . ?
O12 Zr4 Zr3 111.44(5) . . ?
O21 Zr4 Zr3 171.50(6) . . ?
O22 Zr4 Zr3 120.60(6) . . ?
C13 Zr4 Zr3 147.66(8) . . ?
Zr6 Zr4 Zr3 61.960(9) . . ?
O8 Zr4 Zr1 83.10(5) . . ?
O4 Zr4 Zr1 32.94(6) . . ?
O3 Zr4 Zr1 37.29(5) . . ?
O19 Zr4 Zr1 112.51(6) . . ?
O7 Zr4 Zr1 95.00(5) . . ?
O12 Zr4 Zr1 164.96(5) . . ?
O21 Zr4 Zr1 111.82(6) . . ?
O22 Zr4 Zr1 83.50(6) . . ?
C13 Zr4 Zr1 96.19(7) . . ?
Zr6 Zr4 Zr1 90.905(11) . . ?
Zr3 Zr4 Zr1 59.772(9) . . ?
O5 Zr5 O4 96.30(7) . . ?
O5 Zr5 O33 74.88(7) . . ?
O4 Zr5 O33 70.20(8) . . ?
O5 Zr5 O15 83.40(7) . . ?
O4 Zr5 O15 144.28(8) . . ?
O33 Zr5 O15 75.35(8) . . ?
O5 Zr5 O7 74.08(7) . . ?
O4 Zr5 O7 69.95(8) . . ?
O33 Zr5 O7 125.41(7) . . ?
O15 Zr5 O7 141.87(8) . . ?
O5 Zr5 O10 85.32(8) . . ?
O4 Zr5 O10 141.75(8) . . ?
O33 Zr5 O10 145.04(8) . . ?
O15 Zr5 O10 73.96(8) . . ?
O7 Zr5 O10 73.89(7) . . ?
O5 Zr5 O17 151.68(8) . . ?
O4 Zr5 O17 88.62(8) . . ?
O33 Zr5 O17 80.70(8) . . ?
O15 Zr5 O17 76.65(8) . . ?
O7 Zr5 O17 133.14(8) . . ?
O10 Zr5 O17 107.77(8) . . ?
O5 Zr5 O18 151.64(8) . . ?
O4 Zr5 O18 83.37(8) . . ?
O33 Zr5 O18 130.22(8) . . ?
O15 Zr5 O18 113.16(8) . . ?
O7 Zr5 O18 79.28(8) . . ?
O10 Zr5 O18 78.05(8) . . ?
O17 Zr5 O18 56.57(8) . . ?
O5 Zr5 C9 179.28(9) . . ?
O4 Zr5 C9 83.00(9) . . ?
O33 Zr5 C9 104.71(9) . . ?
O15 Zr5 C9 97.08(9) . . ?
O7 Zr5 C9 105.78(9) . . ?
O10 Zr5 C9 95.32(9) . . ?
O17 Zr5 C9 28.28(10) . . ?
O18 Zr5 C9 28.49(9) . . ?
O5 Zr5 Zr6 32.92(5) . . ?
O4 Zr5 Zr6 85.96(5) . . ?
O33 Zr5 Zr6 100.53(5) . . ?
O15 Zr5 Zr6 109.71(5) . . ?
O7 Zr5 Zr6 41.37(5) . . ?
O10 Zr5 Zr6 74.83(5) . . ?
O17 Zr5 Zr6 173.63(6) . . ?
O18 Zr5 Zr6 119.32(6) . . ?
C9 Zr5 Zr6 147.01(8) . . ?
O5 Zr5 Zr2 32.89(5) . . ?
O4 Zr5 Zr2 85.60(6) . . ?
O33 Zr5 Zr2 42.12(5) . . ?
O15 Zr5 Zr2 74.88(5) . . ?
O7 Zr5 Zr2 99.37(5) . . ?
O10 Zr5 Zr2 112.55(5) . . ?
O17 Zr5 Zr2 120.65(6) . . ?
O18 Zr5 Zr2 168.67(6) . . ?
C9 Zr5 Zr2 146.74(8) . . ?
Zr6 Zr5 Zr2 62.266(8) . . ?
O5 Zr5 Zr1 83.16(5) . . ?
O4 Zr5 Zr1 32.97(6) . . ?
O33 Zr5 Zr1 37.37(5) . . ?
O15 Zr5 Zr1 112.54(6) . . ?
O7 Zr5 Zr1 95.13(5) . . ?
O10 Zr5 Zr1 165.93(5) . . ?
O17 Zr5 Zr1 86.13(7) . . ?
O18 Zr5 Zr1 109.04(6) . . ?
C9 Zr5 Zr1 96.16(7) . . ?
Zr6 Zr5 Zr1 91.116(11) . . ?
Zr2 Zr5 Zr1 59.733(12) . . ?
O5 Zr6 O8 92.52(7) . . ?
O5 Zr6 O11 142.57(7) . . ?
O8 Zr6 O11 84.65(7) . . ?
O5 Zr6 O28 87.52(7) . 3_666 ?
O8 Zr6 O28 142.89(7) . 3_666 ?
O11 Zr6 O28 116.48(7) . 3_666 ?
O5 Zr6 O9 84.19(7) . . ?
O8 Zr6 O9 142.44(7) . . ?
O11 Zr6 O9 76.11(7) . . ?
O28 Zr6 O9 74.50(7) 3_666 . ?
O5 Zr6 O13 143.13(7) . . ?
O8 Zr6 O13 87.02(7) . . ?
O11 Zr6 O13 74.13(7) . . ?
O28 Zr6 O13 71.71(7) 3_666 . ?
O9 Zr6 O13 117.24(7) . . ?
O5 Zr6 O6 69.07(7) . . ?
O8 Zr6 O6 69.19(7) . . ?
O11 Zr6 O6 141.29(7) . . ?
O28 Zr6 O6 76.30(7) 3_666 . ?
O9 Zr6 O6 140.91(7) . . ?
O13 Zr6 O6 76.43(7) . . ?
O5 Zr6 O7 71.50(7) . . ?
O8 Zr6 O7 71.24(7) . . ?
O11 Zr6 O7 72.30(7) . . ?
O28 Zr6 O7 142.07(7) 3_666 . ?
O9 Zr6 O7 72.28(7) . . ?
O13 Zr6 O7 141.27(7) . . ?
O6 Zr6 O7 121.46(7) . . ?
O5 Zr6 Zr5 32.60(5) . . ?
O8 Zr6 Zr5 83.88(5) . . ?
O11 Zr6 Zr5 110.27(5) . . ?
O28 Zr6 Zr5 113.04(5) 3_666 . ?
O9 Zr6 Zr5 73.35(5) . . ?
O13 Zr6 Zr5 169.40(5) . . ?
O6 Zr6 Zr5 95.21(5) . . ?
O7 Zr6 Zr5 39.09(5) . . ?
O5 Zr6 Zr4 83.94(5) . . ?
O8 Zr6 Zr4 32.45(5) . . ?
O11 Zr6 Zr4 73.81(5) . . ?
O28 Zr6 Zr4 169.68(5) 3_666 . ?
O9 Zr6 Zr4 110.24(5) . . ?
O13 Zr6 Zr4 112.36(5) . . ?
O6 Zr6 Zr4 95.18(4) . . ?
O7 Zr6 Zr4 38.96(5) . . ?
Zr5 Zr6 Zr4 61.336(12) . . ?
O5 Zr6 Zr3 81.17(5) . . ?
O8 Zr6 Zr3 30.56(5) . . ?
O11 Zr6 Zr3 110.86(5) . . ?
O28 Zr6 Zr3 113.64(5) 3_666 . ?
O9 Zr6 Zr3 162.80(5) . . ?
O13 Zr6 Zr3 79.96(5) . . ?
O6 Zr6 Zr3 38.64(4) . . ?
O7 Zr6 Zr3 94.42(5) . . ?
Zr5 Zr6 Zr3 89.442(11) . . ?
Zr4 Zr6 Zr3 59.316(8) . . ?
O5 Zr6 Zr2 30.40(5) . . ?
O8 Zr6 Zr2 81.27(5) . . ?
O11 Zr6 Zr2 163.25(5) . . ?
O28 Zr6 Zr2 80.27(5) 3_666 . ?
O9 Zr6 Zr2 110.29(5) . . ?
O13 Zr6 Zr2 113.92(5) . . ?
O6 Zr6 Zr2 38.68(4) . . ?
O7 Zr6 Zr2 94.50(5) . . ?
Zr5 Zr6 Zr2 59.316(10) . . ?
Zr4 Zr6 Zr2 89.447(11) . . ?
Zr3 Zr6 Zr2 58.778(10) . . ?
Zr1 O2 Zr3 117.68(9) . . ?
Zr1 O2 Zr2 117.27(9) . . ?
Zr3 O2 Zr2 118.04(9) . . ?
Zr4 O3 Zr1 105.82(8) . . ?
Zr4 O3 Zr3 98.90(7) . . ?
Zr1 O3 Zr3 98.47(7) . . ?
Zr4 O3 H3 116.9 . . ?
Zr1 O3 H3 116.9 . . ?
Zr3 O3 H3 116.9 . . ?
Zr1 O4 Zr5 113.84(9) . . ?
Zr1 O4 Zr4 113.83(9) . . ?
Zr5 O4 Zr4 113.91(9) . . ?
Zr5 O5 Zr6 114.48(9) . . ?
Zr5 O5 Zr2 115.00(9) . . ?
Zr6 O5 Zr2 119.63(9) . . ?
Zr3 O6 Zr6 102.59(7) . . ?
Zr3 O6 Zr2 100.07(7) . . ?
Zr6 O6 Zr2 102.72(7) . . ?
Zr3 O6 H6 116.3 . . ?
Zr6 O6 H6 116.3 . . ?
Zr2 O6 H6 116.3 . . ?
Zr5 O7 Zr4 105.97(8) . . ?
Zr5 O7 Zr6 99.54(7) . . ?
Zr4 O7 Zr6 99.85(8) . . ?
Zr5 O7 H7 116.3 . . ?
Zr4 O7 H7 116.3 . . ?
Zr6 O7 H7 116.3 . . ?
Zr4 O8 Zr6 114.73(9) . . ?
Zr4 O8 Zr3 115.18(9) . . ?
Zr6 O8 Zr3 119.12(9) . . ?
C1 O9 Zr6 134.64(18) . . ?
C1 O10 Zr5 132.00(18) . . ?
C3 O11 Zr6 134.38(18) . . ?
C3 O12 Zr4 132.35(17) . . ?
C5 O13 Zr6 146.64(17) . . ?
C5 O14 Zr2 138.19(17) . 3_666 ?
C7 O15 Zr5 132.06(18) . . ?
C7 O16 Zr2 135.41(18) . . ?
C9 O17 Zr5 92.38(19) . . ?
C9 O18 Zr5 91.79(19) . . ?
C11 O19 Zr4 131.66(18) . . ?
C11 O20 Zr3 135.93(19) . . ?
C13 O21 Zr4 92.64(19) . . ?
C13 O22 Zr4 91.21(18) . . ?
C15 O23 Zr3 133.38(18) . . ?
C15 O24 Zr1 133.58(19) . . ?
C17 O25 Zr3 134.08(18) . . ?
C17 O26 Zr2 134.18(17) . . ?
C19 O27 Zr3 137.80(17) . . ?
C19 O28 Zr6 146.10(17) . 3_666 ?
C21 O29 Zr2 134.1(2) . . ?
C21 O30 Zr1 133.19(19) . . ?
C23 O31 Zr1 93.2(2) . . ?
C23 O32 Zr1 91.7(2) . . ?
Zr5 O33 Zr1 105.83(8) . . ?
Zr5 O33 Zr2 99.66(8) . . ?
Zr1 O33 Zr2 98.83(7) . . ?
Zr5 O33 H33 116.6 . . ?
Zr1 O33 H33 116.6 . . ?
Zr2 O33 H33 116.6 . . ?
O9 C1 O10 124.5(3) . . ?
O9 C1 C2 117.3(2) . . ?
O10 C1 C2 118.2(2) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O12 C3 O11 124.7(3) . . ?
O12 C3 C4 118.5(2) . . ?
O11 C3 C4 116.8(2) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O13 C5 O14 122.1(2) . . ?
O13 C5 C6 121.4(2) . . ?
O14 C5 C6 116.5(2) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O16 C7 O15 125.2(2) . . ?
O16 C7 C8 117.6(3) . . ?
O15 C7 C8 117.2(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O17 C9 O18 118.4(3) . . ?
O17 C9 C10 120.6(3) . . ?
O18 C9 C10 120.9(3) . . ?
O17 C9 Zr5 59.33(15) . . ?
O18 C9 Zr5 59.72(16) . . ?
C10 C9 Zr5 171.3(3) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O19 C11 O20 125.0(3) . . ?
O19 C11 C12 117.8(3) . . ?
O20 C11 C12 117.2(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O21 C13 O22 118.5(3) . . ?
O21 C13 C14 120.4(3) . . ?
O22 C13 C14 121.1(3) . . ?
O21 C13 Zr4 59.09(16) . . ?
O22 C13 Zr4 60.14(15) . . ?
C14 C13 Zr4 170.4(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O24 C15 O23 125.3(3) . . ?
O24 C15 C16 118.5(3) . . ?
O23 C15 C16 116.2(3) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O25 C17 O26 125.4(2) . . ?
O25 C17 C18 118.0(2) . . ?
O26 C17 C18 116.6(2) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O28 C19 O27 122.6(2) . . ?
O28 C19 C20 121.3(2) . . ?
O27 C19 C20 116.2(2) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O30 C21 O29 125.4(3) . . ?
O30 C21 C22 117.3(3) . . ?
O29 C21 C22 117.2(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O32 C23 O31 118.1(3) . . ?
O32 C23 C24 120.8(4) . . ?
O31 C23 C24 121.1(4) . . ?
O32 C23 Zr1 59.90(16) . . ?
O31 C23 Zr1 58.19(16) . . ?
C24 C23 Zr1 179.0(4) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O2F C1F O1F 121.2(5) . . ?
O2F C1F H1F 119.4 . . ?
O1F C1F H1F 119.4 . . ?
C1F O1F H1F1 109.4 . . ?
C2AA C1AA H1AA 109.5 . . ?
C2AA C1AA H1AB 109.5 . . ?
H1AA C1AA H1AB 109.5 . . ?
C2AA C1AA H1AC 109.5 . . ?
H1AA C1AA H1AC 109.5 . . ?
H1AB C1AA H1AC 109.5 . . ?
O1AA C2AA O2AA 116.8(11) . . ?
O1AA C2AA C1AA 118.9(11) . . ?
O2AA C2AA C1AA 120.6(7) . . ?
C2AA O2AA H2AA 109.5 . . ?
C2AB C1AB H1AD 109.5 . . ?
C2AB C1AB H1AE 109.5 . . ?
H1AD C1AB H1AE 109.5 . . ?
C2AB C1AB H1AF 109.5 . . ?
H1AD C1AB H1AF 109.5 . . ?
H1AE C1AB H1AF 109.5 . . ?
O1AB C2AB O2AB 129.1(10) . . ?
O1AB C2AB C1AB 134.0(11) . . ?
O2AB C2AB C1AB 89.8(7) . . ?
C2AB O2AB H2AB 109.5 . . ?
C2S C1S H1SA 109.5 . . ?
C2S C1S H1SB 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
C2S C1S H1SC 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
O1S C2S O2S 125.8(6) . . ?
O1S C2S C1S 125.4(7) . . ?
O2S C2S C1S 108.3(6) . . ?
C2S O2S H2S 109.5 . . ?
C2SB C1SB H1SD 109.5 . . ?
C2SB C1SB H1SE 109.5 . . ?
H1SD C1SB H1SE 109.5 . . ?
C2SB C1SB H1SF 109.5 . . ?
H1SD C1SB H1SF 109.5 . . ?
H1SE C1SB H1SF 109.5 . . ?
O1SB C2SB O2SB 125.6(7) . . ?
O1SB C2SB C1SB 125.3(7) . . ?
O2SB C2SB C1SB 108.2(6) . . ?
C2SB O2SB H2SB 109.5 . . ?
H1W O1W H2W 104.52(15) . . ?

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
Zr6 O9 C1 O10 -10.0(4) . . . . ?
Zr6 O9 C1 C2 169.51(19) . . . . ?
Zr5 O10 C1 O9 10.7(4) . . . . ?
Zr5 O10 C1 C2 -168.81(19) . . . . ?
Zr4 O12 C3 O11 -11.8(4) . . . . ?
Zr4 O12 C3 C4 168.0(2) . . . . ?
Zr6 O11 C3 O12 9.1(4) . . . . ?
Zr6 O11 C3 C4 -170.8(2) . . . . ?
Zr6 O13 C5 O14 173.8(2) . . . . ?
Zr6 O13 C5 C6 -5.9(5) . . . . ?
Zr2 O14 C5 O13 28.3(4) 3_666 . . . ?
Zr2 O14 C5 C6 -151.9(2) 3_666 . . . ?
Zr2 O16 C7 O15 -0.9(5) . . . . ?
Zr2 O16 C7 C8 178.7(2) . . . . ?
Zr5 O15 C7 O16 -1.1(4) . . . . ?
Zr5 O15 C7 C8 179.3(2) . . . . ?
Zr5 O17 C9 O18 9.0(3) . . . . ?
Zr5 O17 C9 C10 -169.8(3) . . . . ?
Zr5 O18 C9 O17 -9.0(3) . . . . ?
Zr5 O18 C9 C10 169.9(3) . . . . ?
Zr4 O19 C11 O20 -3.0(4) . . . . ?
Zr4 O19 C11 C12 175.5(2) . . . . ?
Zr3 O20 C11 O19 4.1(5) . . . . ?
Zr3 O20 C11 C12 -174.4(2) . . . . ?
Zr4 O21 C13 O22 10.0(3) . . . . ?
Zr4 O21 C13 C14 -168.8(3) . . . . ?
Zr4 O22 C13 O21 -9.9(3) . . . . ?
Zr4 O22 C13 C14 168.9(3) . . . . ?
Zr1 O24 C15 O23 -0.5(5) . . . . ?
Zr1 O24 C15 C16 178.7(2) . . . . ?
Zr3 O23 C15 O24 -9.1(5) . . . . ?
Zr3 O23 C15 C16 171.7(2) . . . . ?
Zr3 O25 C17 O26 -3.6(4) . . . . ?
Zr3 O25 C17 C18 176.8(2) . . . . ?
Zr2 O26 C17 O25 4.5(4) . . . . ?
Zr2 O26 C17 C18 -176.0(2) . . . . ?
Zr6 O28 C19 O27 173.5(2) 3_666 . . . ?
Zr6 O28 C19 C20 -6.2(5) 3_666 . . . ?
Zr3 O27 C19 O28 25.7(4) . . . . ?
Zr3 O27 C19 C20 -154.5(2) . . . . ?
Zr1 O30 C21 O29 0.3(5) . . . . ?
Zr1 O30 C21 C22 -179.0(3) . . . . ?
Zr2 O29 C21 O30 4.0(5) . . . . ?
Zr2 O29 C21 C22 -176.7(3) . . . . ?
Zr1 O32 C23 O31 -2.0(3) . . . . ?
Zr1 O32 C23 C24 179.1(4) . . . . ?
Zr1 O31 C23 O32 2.0(4) . . . . ?
Zr1 O31 C23 C24 -179.1(4) . . . . ?

_refine_diff_density_max         2.664
_refine_diff_density_min         -2.141
_refine_diff_density_rms         0.151

