# Supplementary Material (ESI) for PCCP
# This journal is (c) the Owner Societies 2009

data_global

_journal_coden_Cambridge         1326

loop_
_publ_author_name
'Ulrich Schubert'
'Franz Rene Kogler'
'Michael Puchberger'
'Karlheinz Schwarz'
'Philip Walther'

_publ_contact_author_name        'Ulrich Schubert'
_publ_contact_author_email       USCHUBER@MAIL.ZSERV.TUWIEN.AC.AT

_publ_section_title              
;
Ligand Dynamics on the Surface of Zirconium Oxo
Clusters
;

# Attachment 'Ligand_movement_Zr4-Zr6.cif'

data_rk3
_database_code_depnum_ccdc_archive 'CCDC 710280'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H33 O13 Zr2'
_chemical_formula_weight         747.97

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'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.1545(10)
_cell_length_b                   11.8450(11)
_cell_length_c                   12.0487(11)
_cell_angle_alpha                76.062(2)
_cell_angle_beta                 85.173(2)
_cell_angle_gamma                85.040(2)
_cell_volume                     1536.0(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             758
_exptl_absorpt_coefficient_mu    0.741
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.7558
_exptl_absorpt_correction_T_max  0.8421
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9283
_diffrn_reflns_av_R_equivalents  0.0132
_diffrn_reflns_av_sigmaI/netI    0.0264
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.47
_diffrn_reflns_theta_max         26.37
_reflns_number_total             6195
_reflns_number_gt                5447
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0348P)^2^+1.3761P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6195
_refine_ls_number_parameters     397
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0292
_refine_ls_wR_factor_ref         0.0739
_refine_ls_wR_factor_gt          0.0714
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.47455(2) 0.10734(2) -0.113455(19) 0.01843(7) Uani 1 1 d . . .
Zr2 Zr 0.32001(2) 0.15024(2) 0.151412(19) 0.01876(7) Uani 1 1 d . . .
O1 O 0.30838(16) 0.01832(18) -0.08892(15) 0.0309(4) Uani 1 1 d . . .
C2 C 0.2245(2) -0.0019(2) -0.0106(2) 0.0226(5) Uani 1 1 d . . .
O3 O 0.20675(16) 0.04854(17) 0.07014(16) 0.0276(4) Uani 1 1 d . . .
C4 C 0.1409(2) -0.0918(2) -0.0177(2) 0.0294(6) Uani 1 1 d . . .
C5 C 0.1484(3) -0.1325(4) -0.1204(3) 0.0586(10) Uani 1 1 d . . .
H5A H 0.2280 -0.1723 -0.1301 0.088 Uiso 1 1 calc R . .
H5B H 0.1365 -0.0662 -0.1861 0.088 Uiso 1 1 calc R . .
H5C H 0.0858 -0.1870 -0.1158 0.088 Uiso 1 1 calc R . .
C6 C 0.0606(3) -0.1315(3) 0.0758(3) 0.0417(7) Uani 1 1 d . . .
H6A H 0.0069 -0.1887 0.0732 0.050 Uiso 1 1 calc R . .
H6B H 0.0594 -0.1013 0.1422 0.050 Uiso 1 1 calc R . .
O7 O 0.33761(19) 0.24593(19) -0.17313(19) 0.0408(5) Uani 1 1 d . . .
C8 C 0.2579(2) 0.2890(2) -0.1113(2) 0.0279(6) Uani 1 1 d . . .
O9 O 0.25937(19) 0.26944(18) -0.00459(17) 0.0386(5) Uani 1 1 d . . .
C10 C 0.1563(2) 0.3647(2) -0.1682(2) 0.0292(6) Uani 1 1 d . . .
C11 C 0.0715(3) 0.4154(3) -0.1020(3) 0.0433(8) Uani 1 1 d . . .
H11A H 0.0039 0.4609 -0.1360 0.052 Uiso 1 1 calc R . .
H11B H 0.0805 0.4047 -0.0224 0.052 Uiso 1 1 calc R . .
C12 C 0.1499(4) 0.3761(4) -0.2883(3) 0.0572(10) Uani 1 1 d . . .
H12A H 0.0752 0.4213 -0.3136 0.086 Uiso 1 1 calc R . .
H12B H 0.1508 0.2986 -0.3039 0.086 Uiso 1 1 calc R . .
H12C H 0.2193 0.4163 -0.3299 0.086 Uiso 1 1 calc R . .
O13 O 0.54046(18) 0.25404(17) -0.06465(16) 0.0313(4) Uani 1 1 d . . .
C14 C 0.5298(2) 0.3022(2) 0.0192(2) 0.0242(5) Uani 1 1 d . . .
O15 O 0.45008(17) 0.28315(16) 0.09918(16) 0.0289(4) Uani 1 1 d . . .
C16 C 0.6206(2) 0.3876(3) 0.0222(3) 0.0323(6) Uani 1 1 d . . .
C17 C 0.6257(3) 0.4208(3) 0.1218(3) 0.0497(9) Uani 1 1 d . . .
H17A H 0.6830 0.4736 0.1277 0.060 Uiso 1 1 calc R . .
H17B H 0.5720 0.3913 0.1857 0.060 Uiso 1 1 calc R . .
C18 C 0.6985(3) 0.4274(3) -0.0806(3) 0.0495(9) Uani 1 1 d . . .
H18A H 0.7510 0.4846 -0.0676 0.074 Uiso 1 1 calc R . .
H18B H 0.6489 0.4636 -0.1449 0.074 Uiso 1 1 calc R . .
H18C H 0.7480 0.3608 -0.0985 0.074 Uiso 1 1 calc R . .
O19 O 0.45462(16) 0.06709(16) -0.27431(15) 0.0262(4) Uani 1 1 d . . .
C20 C 0.4625(2) -0.0273(2) -0.3088(2) 0.0245(5) Uani 1 1 d . . .
C21 C 0.3756(2) -0.0347(3) -0.3951(2) 0.0301(6) Uani 1 1 d . . .
C22 C 0.3730(3) -0.1361(3) -0.4248(3) 0.0462(8) Uani 1 1 d . . .
H22A H 0.3179 -0.1438 -0.4781 0.055 Uiso 1 1 calc R . .
H22B H 0.4263 -0.2004 -0.3927 0.055 Uiso 1 1 calc R . .
C23 C 0.2970(3) 0.0701(3) -0.4399(3) 0.0482(8) Uani 1 1 d . . .
H23A H 0.2385 0.0511 -0.4878 0.072 Uiso 1 1 calc R . .
H23B H 0.3461 0.1315 -0.4858 0.072 Uiso 1 1 calc R . .
H23C H 0.2541 0.0973 -0.3758 0.072 Uiso 1 1 calc R . .
O24 O 0.64433(16) 0.15575(16) -0.21453(16) 0.0284(4) Uani 1 1 d . . .
O25 O 0.44414(15) 0.05950(14) 0.06436(14) 0.0194(3) Uani 1 1 d . . .
O26 O 0.12366(17) 0.19904(19) 0.20234(17) 0.0343(5) Uani 1 1 d . . .
C27 C 0.1562(2) 0.2585(2) 0.2666(2) 0.0252(5) Uani 1 1 d . . .
O28 O 0.26853(17) 0.26701(17) 0.27055(16) 0.0297(4) Uani 1 1 d . . .
C29 C 0.0660(2) 0.3172(2) 0.3363(2) 0.0261(5) Uani 1 1 d . . .
C30 C 0.1070(3) 0.3794(3) 0.4048(3) 0.0406(7) Uani 1 1 d . . .
H30A H 0.0515 0.4168 0.4510 0.049 Uiso 1 1 calc R . .
H30B H 0.1912 0.3853 0.4066 0.049 Uiso 1 1 calc R . .
C31 C -0.0602(3) 0.3022(3) 0.3266(3) 0.0408(7) Uani 1 1 d . . .
H31A H -0.1105 0.3437 0.3768 0.061 Uiso 1 1 calc R . .
H31B H -0.0745 0.2190 0.3495 0.061 Uiso 1 1 calc R . .
H31C H -0.0809 0.3337 0.2471 0.061 Uiso 1 1 calc R . .
O32 O 0.27484(17) -0.00315(16) 0.27900(15) 0.0277(4) Uani 1 1 d . . .
C33 C 0.2784(2) -0.1090(2) 0.2754(2) 0.0256(5) Uani 1 1 d . . .
C34 C 0.1827(3) -0.1807(3) 0.3456(2) 0.0309(6) Uani 1 1 d . . .
C35 C 0.0813(3) -0.1218(3) 0.3861(3) 0.0431(8) Uani 1 1 d . . .
H35A H 0.0174 -0.1643 0.4288 0.052 Uiso 1 1 calc R . .
H35B H 0.0761 -0.0391 0.3711 0.052 Uiso 1 1 calc R . .
C36 C 0.1996(3) -0.3035(3) 0.3631(3) 0.0513(9) Uani 1 1 d . . .
H36A H 0.1293 -0.3395 0.4074 0.077 Uiso 1 1 calc R . .
H36B H 0.2720 -0.3315 0.4051 0.077 Uiso 1 1 calc R . .
H36C H 0.2092 -0.3244 0.2887 0.077 Uiso 1 1 calc R . .
O37 O 0.46541(16) 0.11243(16) 0.27485(15) 0.0276(4) Uani 1 1 d . . .
C50 C 0.4974(4) 0.4549(3) 0.6166(3) 0.0531(9) Uani 1 1 d . . .
C51 C 0.5368(3) 0.5642(3) 0.5713(3) 0.0500(9) Uani 1 1 d . . .
C52 C 0.5399(4) 0.6090(3) 0.4540(3) 0.0538(9) Uani 1 1 d . . .
H51 H 0.565(3) 0.605(3) 0.615(3) 0.048(10) Uiso 1 1 d . . .
H52 H 0.572(3) 0.682(3) 0.421(3) 0.047(10) Uiso 1 1 d . . .
H50 H 0.494(4) 0.425(4) 0.693(4) 0.063(12) Uiso 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zr1 0.02013(13) 0.01928(13) 0.01656(12) -0.00505(9) -0.00185(9) -0.00208(9)
Zr2 0.01868(12) 0.02058(13) 0.01879(12) -0.00775(9) -0.00123(9) -0.00217(9)
O1 0.0248(10) 0.0477(12) 0.0240(9) -0.0128(8) -0.0014(8) -0.0113(9)
C2 0.0196(12) 0.0233(13) 0.0255(13) -0.0052(10) -0.0066(10) -0.0008(10)
O3 0.0198(9) 0.0357(11) 0.0328(10) -0.0181(8) -0.0018(7) -0.0034(8)
C4 0.0219(13) 0.0298(14) 0.0404(16) -0.0138(12) -0.0050(11) -0.0046(11)
C5 0.051(2) 0.075(3) 0.067(3) -0.043(2) -0.0044(18) -0.0236(19)
C6 0.0334(16) 0.0473(19) 0.0461(18) -0.0085(15) -0.0066(14) -0.0159(14)
O7 0.0357(12) 0.0383(12) 0.0494(13) -0.0145(10) -0.0110(10) 0.0122(9)
C8 0.0264(14) 0.0208(13) 0.0376(16) -0.0052(11) -0.0096(11) -0.0051(11)
O9 0.0424(12) 0.0367(12) 0.0335(11) 0.0018(9) -0.0126(9) -0.0034(9)
C10 0.0268(14) 0.0254(14) 0.0349(15) -0.0045(11) -0.0070(11) -0.0020(11)
C11 0.0325(16) 0.0448(19) 0.0495(19) -0.0059(15) -0.0057(14) 0.0019(14)
C12 0.055(2) 0.064(2) 0.053(2) -0.0179(18) -0.0228(18) 0.0220(19)
O13 0.0369(11) 0.0316(11) 0.0284(10) -0.0113(8) 0.0049(8) -0.0137(9)
C14 0.0234(13) 0.0227(13) 0.0276(13) -0.0061(10) -0.0042(10) -0.0042(10)
O15 0.0309(10) 0.0281(10) 0.0299(10) -0.0109(8) 0.0049(8) -0.0092(8)
C16 0.0240(13) 0.0296(15) 0.0467(17) -0.0144(13) -0.0007(12) -0.0066(11)
C17 0.049(2) 0.057(2) 0.055(2) -0.0298(17) 0.0007(16) -0.0272(17)
C18 0.0445(19) 0.048(2) 0.060(2) -0.0188(17) 0.0105(16) -0.0225(16)
O19 0.0311(10) 0.0295(10) 0.0191(9) -0.0084(7) -0.0021(7) -0.0009(8)
C20 0.0255(13) 0.0313(14) 0.0177(12) -0.0070(10) 0.0000(10) -0.0047(11)
C21 0.0260(14) 0.0399(16) 0.0258(14) -0.0095(12) -0.0068(11) 0.0005(12)
C22 0.050(2) 0.052(2) 0.0444(19) -0.0188(16) -0.0231(15) -0.0034(16)
C23 0.0432(19) 0.056(2) 0.049(2) -0.0157(16) -0.0247(15) 0.0100(16)
O24 0.0277(10) 0.0278(10) 0.0297(10) -0.0077(8) 0.0041(8) -0.0054(8)
O25 0.0208(8) 0.0203(9) 0.0183(8) -0.0063(7) -0.0015(6) -0.0022(7)
O26 0.0248(10) 0.0456(12) 0.0412(11) -0.0276(10) -0.0024(8) -0.0011(9)
C27 0.0287(14) 0.0247(13) 0.0218(12) -0.0051(10) -0.0020(10) -0.0007(11)
O28 0.0264(10) 0.0343(11) 0.0336(10) -0.0178(8) -0.0010(8) -0.0040(8)
C29 0.0282(14) 0.0251(13) 0.0243(13) -0.0067(10) 0.0013(10) 0.0010(11)
C30 0.0349(16) 0.050(2) 0.0429(18) -0.0266(15) 0.0023(13) 0.0042(14)
C31 0.0338(16) 0.050(2) 0.0414(18) -0.0198(15) 0.0043(13) 0.0016(14)
O32 0.0306(10) 0.0288(10) 0.0233(9) -0.0059(7) 0.0026(8) -0.0044(8)
C33 0.0277(14) 0.0296(14) 0.0202(12) -0.0056(10) -0.0017(10) -0.0064(11)
C34 0.0317(15) 0.0365(16) 0.0244(13) -0.0054(11) 0.0032(11) -0.0107(12)
C35 0.0345(16) 0.050(2) 0.0415(18) -0.0050(14) 0.0098(13) -0.0112(14)
C36 0.058(2) 0.044(2) 0.050(2) -0.0090(16) 0.0175(17) -0.0196(17)
O37 0.0279(10) 0.0312(10) 0.0266(10) -0.0118(8) -0.0069(8) 0.0006(8)
C50 0.062(2) 0.050(2) 0.044(2) -0.0075(17) 0.0036(17) -0.0025(18)
C51 0.049(2) 0.049(2) 0.056(2) -0.0226(18) 0.0009(17) 0.0009(17)
C52 0.063(2) 0.039(2) 0.056(2) -0.0074(17) 0.0085(18) -0.0068(18)

_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 O25 2.0725(17) 2_655 ?
Zr1 O25 2.0862(16) . ?
Zr1 O19 2.1375(17) . ?
Zr1 O13 2.1660(19) . ?
Zr1 O7 2.174(2) . ?
Zr1 O1 2.1749(18) . ?
Zr1 O24 2.2049(18) . ?
Zr1 Zr1 3.3054(5) 2_655 ?
Zr1 Zr2 3.6219(4) . ?
Zr2 O25 2.0528(17) . ?
Zr2 O32 2.1449(18) . ?
Zr2 O15 2.1779(18) . ?
Zr2 O9 2.1804(19) . ?
Zr2 O28 2.2323(18) . ?
Zr2 O37 2.2366(18) . ?
Zr2 O3 2.2463(17) . ?
Zr2 O26 2.2877(19) . ?
Zr2 C27 2.633(3) . ?
O1 C2 1.267(3) . ?
C2 O3 1.253(3) . ?
C2 C4 1.497(4) . ?
C4 C6 1.393(4) . ?
C4 C5 1.426(4) . ?
O7 C8 1.264(4) . ?
C8 O9 1.252(3) . ?
C8 C10 1.489(4) . ?
C10 C11 1.378(4) . ?
C10 C12 1.429(4) . ?
O13 C14 1.268(3) . ?
C14 O15 1.247(3) . ?
C14 C16 1.500(4) . ?
C16 C17 1.357(4) . ?
C16 C18 1.456(4) . ?
O19 C20 1.278(3) . ?
C20 O37 1.244(3) 2_655 ?
C20 C21 1.502(4) . ?
C21 C22 1.336(4) . ?
C21 C23 1.472(4) . ?
O24 C33 1.263(3) 2_655 ?
O25 Zr1 2.0725(17) 2_655 ?
O26 C27 1.257(3) . ?
C27 O28 1.272(3) . ?
C27 C29 1.490(4) . ?
C29 C30 1.360(4) . ?
C29 C31 1.452(4) . ?
O32 C33 1.262(3) . ?
C33 O24 1.263(3) 2_655 ?
C33 C34 1.495(4) . ?
C34 C35 1.393(4) . ?
C34 C36 1.416(5) . ?
O37 C20 1.244(3) 2_655 ?
C50 C51 1.373(5) . ?
C50 C52 1.375(6) 2_666 ?
C51 C52 1.383(5) . ?
C52 C50 1.375(6) 2_666 ?

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
O25 Zr1 O25 74.72(7) 2_655 . ?
O25 Zr1 O19 86.24(7) 2_655 . ?
O25 Zr1 O19 147.19(7) . . ?
O25 Zr1 O13 121.71(7) 2_655 . ?
O25 Zr1 O13 78.89(7) . . ?
O19 Zr1 O13 133.80(7) . . ?
O25 Zr1 O7 159.47(8) 2_655 . ?
O25 Zr1 O7 105.81(8) . . ?
O19 Zr1 O7 83.07(8) . . ?
O13 Zr1 O7 77.83(8) . . ?
O25 Zr1 O1 84.26(7) 2_655 . ?
O25 Zr1 O1 76.56(7) . . ?
O19 Zr1 O1 75.12(7) . . ?
O13 Zr1 O1 137.36(7) . . ?
O7 Zr1 O1 76.08(8) . . ?
O25 Zr1 O24 86.88(7) 2_655 . ?
O25 Zr1 O24 128.25(7) . . ?
O19 Zr1 O24 75.72(7) . . ?
O13 Zr1 O24 70.64(7) . . ?
O7 Zr1 O24 107.25(8) . . ?
O1 Zr1 O24 149.98(7) . . ?
O25 Zr1 Zr1 37.51(4) 2_655 2_655 ?
O25 Zr1 Zr1 37.22(5) . 2_655 ?
O19 Zr1 Zr1 119.30(5) . 2_655 ?
O13 Zr1 Zr1 102.00(5) . 2_655 ?
O7 Zr1 Zr1 139.38(6) . 2_655 ?
O1 Zr1 Zr1 77.92(5) . 2_655 ?
O24 Zr1 Zr1 110.89(5) . 2_655 ?
O25 Zr1 Zr2 102.58(4) 2_655 . ?
O25 Zr1 Zr2 28.69(5) . . ?
O19 Zr1 Zr2 145.30(5) . . ?
O13 Zr1 Zr2 69.20(5) . . ?
O7 Zr1 Zr2 77.32(6) . . ?
O1 Zr1 Zr2 72.54(5) . . ?
O24 Zr1 Zr2 137.47(5) . . ?
Zr1 Zr1 Zr2 65.347(10) 2_655 . ?
O25 Zr2 O32 93.17(7) . . ?
O25 Zr2 O15 82.36(7) . . ?
O32 Zr2 O15 144.07(7) . . ?
O25 Zr2 O9 93.59(8) . . ?
O32 Zr2 O9 142.93(8) . . ?
O15 Zr2 O9 72.99(8) . . ?
O25 Zr2 O28 152.68(7) . . ?
O32 Zr2 O28 92.85(7) . . ?
O15 Zr2 O28 77.21(7) . . ?
O9 Zr2 O28 97.52(8) . . ?
O25 Zr2 O37 80.97(7) . . ?
O32 Zr2 O37 73.31(7) . . ?
O15 Zr2 O37 70.77(7) . . ?
O9 Zr2 O37 143.76(8) . . ?
O28 Zr2 O37 75.32(7) . . ?
O25 Zr2 O3 76.18(6) . . ?
O32 Zr2 O3 72.72(7) . . ?
O15 Zr2 O3 138.74(7) . . ?
O9 Zr2 O3 73.66(8) . . ?
O28 Zr2 O3 130.93(7) . . ?
O37 Zr2 O3 137.49(7) . . ?
O25 Zr2 O26 149.95(7) . . ?
O32 Zr2 O26 78.82(8) . . ?
O15 Zr2 O26 120.70(7) . . ?
O9 Zr2 O26 77.24(8) . . ?
O28 Zr2 O26 57.32(7) . . ?
O37 Zr2 O26 122.94(7) . . ?
O3 Zr2 O26 73.78(7) . . ?
O25 Zr2 C27 177.58(7) . . ?
O32 Zr2 C27 84.63(7) . . ?
O15 Zr2 C27 100.01(8) . . ?
O9 Zr2 C27 87.59(8) . . ?
O28 Zr2 C27 28.83(7) . . ?
O37 Zr2 C27 99.32(7) . . ?
O3 Zr2 C27 102.16(7) . . ?
O26 Zr2 C27 28.50(7) . . ?
O25 Zr2 Zr1 29.20(4) . . ?
O32 Zr2 Zr1 117.05(5) . . ?
O15 Zr2 Zr1 73.31(5) . . ?
O9 Zr2 Zr1 64.43(6) . . ?
O28 Zr2 Zr1 148.84(5) . . ?
O37 Zr2 Zr1 103.70(5) . . ?
O3 Zr2 Zr1 70.78(5) . . ?
O26 Zr2 Zr1 133.35(5) . . ?
C27 Zr2 Zr1 152.01(6) . . ?
C2 O1 Zr1 135.42(17) . . ?
O3 C2 O1 124.7(2) . . ?
O3 C2 C4 118.7(2) . . ?
O1 C2 C4 116.6(2) . . ?
C2 O3 Zr2 134.63(16) . . ?
C6 C4 C5 123.6(3) . . ?
C6 C4 C2 118.6(3) . . ?
C5 C4 C2 117.8(3) . . ?
C8 O7 Zr1 126.36(19) . . ?
O9 C8 O7 123.2(3) . . ?
O9 C8 C10 118.5(3) . . ?
O7 C8 C10 118.3(3) . . ?
C8 O9 Zr2 146.4(2) . . ?
C11 C10 C12 123.7(3) . . ?
C11 C10 C8 118.7(3) . . ?
C12 C10 C8 117.5(3) . . ?
C14 O13 Zr1 139.16(17) . . ?
O15 C14 O13 124.8(2) . . ?
O15 C14 C16 118.1(2) . . ?
O13 C14 C16 117.2(2) . . ?
C14 O15 Zr2 132.55(17) . . ?
C17 C16 C18 124.5(3) . . ?
C17 C16 C14 117.4(3) . . ?
C18 C16 C14 118.1(3) . . ?
C20 O19 Zr1 134.11(16) . . ?
O37 C20 O19 124.8(2) 2_655 . ?
O37 C20 C21 118.8(2) 2_655 . ?
O19 C20 C21 116.4(2) . . ?
C22 C21 C23 124.3(3) . . ?
C22 C21 C20 118.1(3) . . ?
C23 C21 C20 117.6(3) . . ?
C33 O24 Zr1 136.38(17) 2_655 . ?
Zr2 O25 Zr1 130.69(8) . 2_655 ?
Zr2 O25 Zr1 122.11(8) . . ?
Zr1 O25 Zr1 105.28(7) 2_655 . ?
C27 O26 Zr2 91.20(16) . . ?
O26 C27 O28 118.1(2) . . ?
O26 C27 C29 121.1(2) . . ?
O28 C27 C29 120.8(2) . . ?
O26 C27 Zr2 60.30(14) . . ?
O28 C27 Zr2 57.81(13) . . ?
C29 C27 Zr2 177.59(19) . . ?
C27 O28 Zr2 93.36(15) . . ?
C30 C29 C31 124.8(3) . . ?
C30 C29 C27 118.2(2) . . ?
C31 C29 C27 117.0(2) . . ?
C33 O32 Zr2 131.72(16) . . ?
O32 C33 O24 123.8(2) . 2_655 ?
O32 C33 C34 117.1(2) . . ?
O24 C33 C34 119.1(2) 2_655 . ?
C35 C34 C36 124.6(3) . . ?
C35 C34 C33 117.6(3) . . ?
C36 C34 C33 117.8(3) . . ?
C20 O37 Zr2 134.32(17) 2_655 . ?
C51 C50 C52 120.3(4) . 2_666 ?
C50 C51 C52 119.4(4) . . ?
C50 C52 C51 120.3(4) 2_666 . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         0.618
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.069