# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_NNU-28
_database_code_depnum_ccdc_archive 'CCDC 1412713'
_audit_update_record             
;
2015-07-14 deposited with the CCDC.
2016-01-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C96 H42 O16 Zr3'
_chemical_formula_weight         1724.96

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           trigonal
_symmetry_space_group_name_H-M   'R -3 m'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'

_cell_length_a                   28.1333(9)
_cell_length_b                   28.1333(9)
_cell_length_c                   69.411(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     47577(4)
_cell_formula_units_Z            12
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       cubic
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.722
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             10392
_exptl_absorpt_coefficient_mu    0.229
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.956
_exptl_absorpt_correction_T_max  0.956
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'Bruker APEX CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            93681
_diffrn_reflns_av_R_equivalents  0.1692
_diffrn_reflns_av_sigmaI/netI    0.1105
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -82
_diffrn_reflns_limit_l_max       61
_diffrn_reflns_theta_min         0.88
_diffrn_reflns_theta_max         25.09
_reflns_number_total             10047
_reflns_number_gt                5553
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 1997)'
_computing_cell_refinement       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0642P)²+0.0000P] where P=(Fo²+2Fc²)/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         10047
_refine_ls_number_parameters     375
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1125
_refine_ls_R_factor_gt           0.0488
_refine_ls_wR_factor_ref         0.1429
_refine_ls_wR_factor_gt          0.1289
_refine_ls_goodness_of_fit_ref   0.927
_refine_ls_restrained_S_all      0.927
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.003

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 0.708160(10) 0.291840(10) 0.136153(7) 0.01881(15) Uani 1 2 d S . .
Zr2 Zr 0.625142(10) 0.25028(2) 0.095050(7) 0.01763(15) Uani 1 2 d S . .
O1 O 0.54339(11) 0.17956(10) 0.10313(4) 0.0326(7) Uani 1 1 d . . .
O2 O 0.51633(10) 0.20740(10) 0.12965(4) 0.0322(7) Uani 1 1 d . . .
O3 O 0.71358(6) 0.28642(6) 0.10366(5) 0.0185(8) Uani 1 2 d S . .
O4 O 0.6667 0.3333 0.08924(8) 0.0108(13) Uani 1 6 d S . .
O5 O 0.63164(6) 0.26328(13) 0.12423(5) 0.0153(8) Uani 1 2 d S . .
O6 O 0.6667 0.3333 0.15047(9) 0.0215(15) Uani 1 6 d S . .
O7 O 0.66021(13) 0.23855(12) 0.16071(4) 0.0438(8) Uani 1 1 d . . .
O8 O 0.66966(12) 0.24588(13) 0.06934(4) 0.0436(8) Uani 1 1 d . . .
C1 C 0.51204(16) 0.17167(17) 0.11728(7) 0.0323(10) Uani 1 1 d . . .
C2 C 0.46434(17) 0.11451(17) 0.11985(7) 0.0380(11) Uani 1 1 d . . .
C3 C 0.42653(19) 0.1035(2) 0.13385(8) 0.0595(15) Uani 1 1 d . . .
H3A H 0.4303 0.1319 0.1418 0.071 Uiso 1 1 calc R . .
C4 C 0.3818(2) 0.0505(2) 0.13672(9) 0.0750(19) Uani 1 1 d . . .
H4A H 0.3564 0.0438 0.1464 0.090 Uiso 1 1 calc R . .
C5 C 0.3762(2) 0.0087(2) 0.12510(10) 0.0701(18) Uani 1 1 d . . .
C6 C 0.4172(3) 0.0191(2) 0.11172(10) 0.091(2) Uani 1 1 d . . .
H6A H 0.4158 -0.0098 0.1048 0.109 Uiso 1 1 calc R . .
C7 C 0.4602(2) 0.0724(2) 0.10864(9) 0.0673(17) Uani 1 1 d . . .
H7A H 0.4860 0.0793 0.0991 0.081 Uiso 1 1 calc R . .
C8 C 0.3320(2) -0.0466(2) 0.12684(10) 0.084(2) Uani 1 1 d . . .
C9 C 0.2924(2) -0.0911(2) 0.12883(10) 0.084(2) Uani 1 1 d . . .
C10 C 0.2434(2) -0.1437(2) 0.13009(10) 0.0759(19) Uani 1 1 d . . .
C11 C 0.2047(2) -0.1528(2) 0.14373(10) 0.0751(18) Uani 1 1 d . . .
C12 C 0.2118(3) -0.1139(3) 0.15805(11) 0.099(2) Uani 1 1 d . . .
H12A H 0.2441 -0.0801 0.1578 0.119 Uiso 1 1 calc R . .
C13 C 0.1754(3) -0.1227(3) 0.17172(12) 0.108(3) Uani 1 1 d . . .
C14 C 0.2362(2) -0.1846(2) 0.11644(10) 0.082(2) Uani 1 1 d . . .
C15 C 0.2769(3) -0.1777(3) 0.10186(12) 0.121(3) Uani 1 1 d . . .
H15A H 0.3101 -0.1448 0.1016 0.145 Uiso 1 1 calc R . .
C16 C 0.2687(3) -0.2163(3) 0.08884(14) 0.135(3) Uani 1 1 d . . .
C17 C 0.71742(14) 0.28258(14) 0.06190(11) 0.055(2) Uani 1 2 d S . .
C18 C 0.73175(16) 0.26825(16) 0.04296(12) 0.065(2) Uani 1 2 d S . .
C19 C 0.6936(3) 0.2195(3) 0.03407(11) 0.121(3) Uani 1 1 d . . .
H19A H 0.6594 0.1963 0.0395 0.145 Uiso 1 1 calc R . .
C20 C 0.7099(4) 0.2074(3) 0.01622(13) 0.151(4) Uani 1 1 d . . .
H20A H 0.6859 0.1749 0.0099 0.181 Uiso 1 1 calc R . .
C21 C 0.7588(3) 0.2412(3) 0.0082(2) 0.134(5) Uani 1 2 d S . .
C22 C 0.7732(3) 0.2268(3) -0.0109(2) 0.148(5) Uani 1 2 d S . .
C23 C 0.7850(3) 0.2150(3) -0.0248(2) 0.179(7) Uani 1 2 d S . .
C24 C 0.8012(3) 0.1988(3) -0.04284(18) 0.130(5) Uani 1 2 d S . .
C25 C 0.8518(5) 0.2355(5) -0.05017(15) 0.143(4) Uani 1 1 d . . .
C26 C 0.8865(6) 0.2899(6) -0.0431(2) 0.196(6) Uani 1 1 d . . .
H26A H 0.8754 0.3016 -0.0323 0.235 Uiso 1 1 calc R . .
C27 C 0.9324(7) 0.3228(7) -0.0511(2) 0.241(8) Uani 1 1 d . . .
H27A H 0.9534 0.3583 -0.0464 0.290 Uiso 1 1 calc R . .
C28 C 0.9514(6) 0.3054(6) -0.0670(3) 0.226(7) Uani 1 1 d . . .
H28A H 0.9862 0.3291 -0.0719 0.272 Uiso 1 1 calc R . .
C29 C 0.9215(5) 0.2567(6) -0.0754(2) 0.183(5) Uani 1 1 d . . .
H29A H 0.9351 0.2485 -0.0864 0.220 Uiso 1 1 calc R . .
C30 C 0.8695(5) 0.2168(5) -0.06810(15) 0.146(4) Uani 1 1 d . . .
C31 C 0.8338(3) 0.1662(3) -0.07514(19) 0.122(4) Uani 1 2 d S . .
C32 C 0.8525(3) 0.1475(3) -0.09229(18) 0.159(6) Uani 1 2 d S . .
C33 C 0.8664(3) 0.1336(3) -0.1048(2) 0.161(6) Uani 1 2 d S . .
C34 C 0.8864(2) 0.1136(2) -0.12035(17) 0.104(3) Uani 1 2 d S . .
C35 C 0.9387(3) 0.1468(3) -0.12766(12) 0.131(3) Uani 1 1 d . . .
H35A H 0.9611 0.1817 -0.1226 0.157 Uiso 1 1 calc R . .
C36 C 0.9579(3) 0.1267(3) -0.14309(10) 0.102(2) Uani 1 1 d . . .
H36A H 0.9930 0.1488 -0.1480 0.122 Uiso 1 1 calc R . .
C37 C 0.61133(14) 0.2227(3) 0.16661(10) 0.0447(18) Uani 1 2 d S . .
C38 C 0.59164(15) 0.1833(3) 0.18274(11) 0.059(2) Uani 1 2 d S . .


_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 O5 2.0579(17) 2_655 ?
Zr1 O5 2.0579(17) . ?
Zr1 O2 2.222(3) 23_655 ?
Zr1 O2 2.222(3) 2_655 ?
Zr1 O7 2.225(3) 22_665 ?
Zr1 O7 2.225(3) . ?
Zr1 O6 2.253(3) . ?
Zr1 O3 2.271(3) . ?
Zr1 Zr2 3.4972(6) . ?
Zr1 Zr2 3.4972(6) 2_655 ?
Zr1 Zr1 3.5020(9) 2_655 ?
Zr1 Zr1 3.5020(9) 3_665 ?
Zr2 O5 2.050(3) . ?
Zr2 O4 2.0632(12) . ?
Zr2 O8 2.219(3) . ?
Zr2 O8 2.219(3) 23_655 ?
Zr2 O1 2.233(3) . ?
Zr2 O1 2.233(3) 23_655 ?
Zr2 O3 2.247(2) 3_665 ?
Zr2 O3 2.247(2) . ?
Zr2 Zr1 3.4972(6) 3_665 ?
Zr2 Zr2 3.5047(9) 2_655 ?
Zr2 Zr2 3.5047(9) 3_665 ?
O1 C1 1.263(5) . ?
O2 C1 1.281(5) . ?
O2 Zr1 2.222(3) 3_665 ?
O3 Zr2 2.247(2) 2_655 ?
O4 Zr2 2.0632(12) 2_655 ?
O4 Zr2 2.0632(12) 3_665 ?
O5 Zr1 2.0579(17) 3_665 ?
O6 Zr1 2.253(3) 3_665 ?
O6 Zr1 2.253(3) 2_655 ?
O7 C37 1.282(4) . ?
O8 C17 1.323(4) . ?
C1 C2 1.504(5) . ?
C2 C3 1.357(6) . ?
C2 C7 1.374(6) . ?
C3 C4 1.404(6) . ?
C4 C5 1.368(7) . ?
C5 C6 1.393(8) . ?
C5 C8 1.431(7) . ?
C6 C7 1.394(7) . ?
C8 C9 1.197(7) . ?
C9 C10 1.434(7) . ?
C10 C11 1.367(8) . ?
C10 C14 1.426(8) . ?
C11 C12 1.417(8) . ?
C11 C11 1.459(10) 22 ?
C12 C13 1.327(9) . ?
C13 C13 1.481(13) 22 ?
C14 C14 1.452(10) 22 ?
C14 C15 1.466(9) . ?
C15 C16 1.341(9) . ?
C16 C16 1.476(15) 22 ?
C17 O8 1.323(4) 22_665 ?
C17 C18 1.488(10) . ?
C18 C19 1.394(7) 22_665 ?
C18 C19 1.394(7) . ?
C19 C20 1.421(10) . ?
C20 C21 1.341(9) . ?
C21 C20 1.341(9) 22_665 ?
C21 C22 1.503(15) . ?
C22 C23 1.118(14) . ?
C23 C24 1.483(16) . ?
C24 C25 1.372(11) . ?
C24 C25 1.372(11) 22_665 ?
C25 C26 1.429(13) . ?
C25 C30 1.528(12) . ?
C26 C27 1.279(14) . ?
C27 C28 1.421(17) . ?
C28 C29 1.332(14) . ?
C29 C30 1.420(13) . ?
C30 C31 1.358(11) . ?
C31 C30 1.358(11) 22_665 ?
C31 C32 1.499(15) . ?
C32 C33 1.103(14) . ?
C33 C34 1.453(14) . ?
C34 C35 1.385(8) . ?
C34 C35 1.385(8) 22_665 ?
C35 C36 1.438(9) . ?
C36 C38 1.377(7) 15_654 ?
C37 O7 1.282(4) 23_655 ?
C37 C38 1.474(9) . ?
C38 C36 1.377(7) 30_445 ?
C38 C36 1.377(7) 8_545 ?

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
O5 Zr1 O5 91.82(17) 2_655 . ?
O5 Zr1 O2 143.08(11) 2_655 23_655 ?
O5 Zr1 O2 82.88(11) . 23_655 ?
O5 Zr1 O2 82.88(11) 2_655 2_655 ?
O5 Zr1 O2 143.08(11) . 2_655 ?
O2 Zr1 O2 80.00(14) 23_655 2_655 ?
O5 Zr1 O7 83.20(12) 2_655 22_665 ?
O5 Zr1 O7 143.22(11) . 22_665 ?
O2 Zr1 O7 121.59(11) 23_655 22_665 ?
O2 Zr1 O7 72.60(10) 2_655 22_665 ?
O5 Zr1 O7 143.22(11) 2_655 . ?
O5 Zr1 O7 83.20(12) . . ?
O2 Zr1 O7 72.60(10) 23_655 . ?
O2 Zr1 O7 121.59(11) 2_655 . ?
O7 Zr1 O7 79.59(16) 22_665 . ?
O5 Zr1 O6 70.59(12) 2_655 . ?
O5 Zr1 O6 70.59(12) . . ?
O2 Zr1 O6 138.80(8) 23_655 . ?
O2 Zr1 O6 138.80(8) 2_655 . ?
O7 Zr1 O6 73.42(13) 22_665 . ?
O7 Zr1 O6 73.42(13) . . ?
O5 Zr1 O3 70.53(10) 2_655 . ?
O5 Zr1 O3 70.53(10) . . ?
O2 Zr1 O3 73.29(9) 23_655 . ?
O2 Zr1 O3 73.29(9) 2_655 . ?
O7 Zr1 O3 138.95(8) 22_665 . ?
O7 Zr1 O3 138.95(8) . . ?
O6 Zr1 O3 122.84(16) . . ?
O5 Zr1 Zr2 82.41(9) 2_655 . ?
O5 Zr1 Zr2 31.58(8) . . ?
O2 Zr1 Zr2 74.07(7) 23_655 . ?
O2 Zr1 Zr2 111.70(7) 2_655 . ?
O7 Zr1 Zr2 164.28(8) 22_665 . ?
O7 Zr1 Zr2 108.73(8) . . ?
O6 Zr1 Zr2 95.77(12) . . ?
O3 Zr1 Zr2 39.04(5) . . ?
O5 Zr1 Zr2 31.58(8) 2_655 2_655 ?
O5 Zr1 Zr2 82.41(9) . 2_655 ?
O2 Zr1 Zr2 111.70(7) 23_655 2_655 ?
O2 Zr1 Zr2 74.07(7) 2_655 2_655 ?
O7 Zr1 Zr2 108.73(8) 22_665 2_655 ?
O7 Zr1 Zr2 164.28(8) . 2_655 ?
O6 Zr1 Zr2 95.77(12) . 2_655 ?
O3 Zr1 Zr2 39.04(5) . 2_655 ?
Zr2 Zr1 Zr2 60.141(18) . 2_655 ?
O5 Zr1 Zr1 31.69(8) 2_655 2_655 ?
O5 Zr1 Zr1 82.38(8) . 2_655 ?
O2 Zr1 Zr1 163.96(7) 23_655 2_655 ?
O2 Zr1 Zr1 108.56(7) 2_655 2_655 ?
O7 Zr1 Zr1 74.37(8) 22_665 2_655 ?
O7 Zr1 Zr1 111.76(8) . 2_655 ?
O6 Zr1 Zr1 38.99(8) . 2_655 ?
O3 Zr1 Zr1 95.78(7) . 2_655 ?
Zr2 Zr1 Zr1 90.022(11) . 2_655 ?
Zr2 Zr1 Zr1 59.955(9) 2_655 2_655 ?
O5 Zr1 Zr1 82.38(8) 2_655 3_665 ?
O5 Zr1 Zr1 31.69(8) . 3_665 ?
O2 Zr1 Zr1 108.56(7) 23_655 3_665 ?
O2 Zr1 Zr1 163.96(7) 2_655 3_665 ?
O7 Zr1 Zr1 111.76(8) 22_665 3_665 ?
O7 Zr1 Zr1 74.37(8) . 3_665 ?
O6 Zr1 Zr1 38.99(8) . 3_665 ?
O3 Zr1 Zr1 95.78(7) . 3_665 ?
Zr2 Zr1 Zr1 59.955(9) . 3_665 ?
Zr2 Zr1 Zr1 90.022(11) 2_655 3_665 ?
Zr1 Zr1 Zr1 60.0 2_655 3_665 ?
O5 Zr2 O4 92.38(17) . . ?
O5 Zr2 O8 143.32(8) . . ?
O4 Zr2 O8 83.70(14) . . ?
O5 Zr2 O8 143.32(8) . 23_655 ?
O4 Zr2 O8 83.70(14) . 23_655 ?
O8 Zr2 O8 72.65(15) . 23_655 ?
O5 Zr2 O1 82.59(10) . . ?
O4 Zr2 O1 143.69(7) . . ?
O8 Zr2 O1 120.72(11) . . ?
O8 Zr2 O1 79.54(11) 23_655 . ?
O5 Zr2 O1 82.59(10) . 23_655 ?
O4 Zr2 O1 143.69(7) . 23_655 ?
O8 Zr2 O1 79.54(11) . 23_655 ?
O8 Zr2 O1 120.72(11) 23_655 23_655 ?
O1 Zr2 O1 71.53(14) . 23_655 ?
O5 Zr2 O3 71.14(9) . 3_665 ?
O4 Zr2 O3 70.59(8) . 3_665 ?
O8 Zr2 O3 138.98(11) . 3_665 ?
O8 Zr2 O3 73.20(11) 23_655 3_665 ?
O1 Zr2 O3 73.78(9) . 3_665 ?
O1 Zr2 O3 138.62(10) 23_655 3_665 ?
O5 Zr2 O3 71.14(9) . . ?
O4 Zr2 O3 70.59(8) . . ?
O8 Zr2 O3 73.20(11) . . ?
O8 Zr2 O3 138.98(11) 23_655 . ?
O1 Zr2 O3 138.62(10) . . ?
O1 Zr2 O3 73.78(9) 23_655 . ?
O3 Zr2 O3 123.48(15) 3_665 . ?
O5 Zr2 Zr1 31.71(3) . 3_665 ?
O4 Zr2 Zr1 82.84(13) . 3_665 ?
O8 Zr2 Zr1 165.16(8) . 3_665 ?
O8 Zr2 Zr1 111.93(8) 23_655 3_665 ?
O1 Zr2 Zr1 74.09(7) . 3_665 ?
O1 Zr2 Zr1 108.12(8) 23_655 3_665 ?
O3 Zr2 Zr1 39.53(9) 3_665 3_665 ?
O3 Zr2 Zr1 96.36(9) . 3_665 ?
O5 Zr2 Zr1 31.71(3) . . ?
O4 Zr2 Zr1 82.84(13) . . ?
O8 Zr2 Zr1 111.93(8) . . ?
O8 Zr2 Zr1 165.16(8) 23_655 . ?
O1 Zr2 Zr1 108.12(8) . . ?
O1 Zr2 Zr1 74.09(7) 23_655 . ?
O3 Zr2 Zr1 96.36(9) 3_665 . ?
O3 Zr2 Zr1 39.53(9) . . ?
Zr1 Zr2 Zr1 60.090(19) 3_665 . ?
O5 Zr2 Zr2 82.31(7) . 2_655 ?
O4 Zr2 Zr2 31.86(5) . 2_655 ?
O8 Zr2 Zr2 75.27(8) . 2_655 ?
O8 Zr2 Zr2 109.76(8) 23_655 2_655 ?
O1 Zr2 Zr2 163.83(8) . 2_655 ?
O1 Zr2 Zr2 112.09(7) 23_655 2_655 ?
O3 Zr2 Zr2 95.80(7) 3_665 2_655 ?
O3 Zr2 Zr2 38.77(6) . 2_655 ?
Zr1 Zr2 Zr2 89.978(11) 3_665 2_655 ?
Zr1 Zr2 Zr2 59.930(9) . 2_655 ?
O5 Zr2 Zr2 82.31(7) . 3_665 ?
O4 Zr2 Zr2 31.86(5) . 3_665 ?
O8 Zr2 Zr2 109.76(8) . 3_665 ?
O8 Zr2 Zr2 75.27(8) 23_655 3_665 ?
O1 Zr2 Zr2 112.09(7) . 3_665 ?
O1 Zr2 Zr2 163.83(8) 23_655 3_665 ?
O3 Zr2 Zr2 38.77(7) 3_665 3_665 ?
O3 Zr2 Zr2 95.80(7) . 3_665 ?
Zr1 Zr2 Zr2 59.930(9) 3_665 3_665 ?
Zr1 Zr2 Zr2 89.978(11) . 3_665 ?
Zr2 Zr2 Zr2 60.0 2_655 3_665 ?
C1 O1 Zr2 132.0(3) . . ?
C1 O2 Zr1 132.1(3) . 3_665 ?
Zr2 O3 Zr2 102.47(13) 2_655 . ?
Zr2 O3 Zr1 101.43(10) 2_655 . ?
Zr2 O3 Zr1 101.43(10) . . ?
Zr2 O4 Zr2 116.28(10) 2_655 . ?
Zr2 O4 Zr2 116.28(10) 2_655 3_665 ?
Zr2 O4 Zr2 116.28(10) . 3_665 ?
Zr2 O5 Zr1 116.71(9) . 3_665 ?
Zr2 O5 Zr1 116.71(9) . . ?
Zr1 O5 Zr1 116.62(15) 3_665 . ?
Zr1 O6 Zr1 102.02(17) . 3_665 ?
Zr1 O6 Zr1 102.02(17) . 2_655 ?
Zr1 O6 Zr1 102.02(17) 3_665 2_655 ?
C37 O7 Zr1 131.5(4) . . ?
C17 O8 Zr2 130.7(4) . . ?
O1 C1 O2 126.8(4) . . ?
O1 C1 C2 116.8(4) . . ?
O2 C1 C2 116.3(4) . . ?
C3 C2 C7 119.4(4) . . ?
C3 C2 C1 120.5(4) . . ?
C7 C2 C1 120.1(4) . . ?
C2 C3 C4 121.8(5) . . ?
C5 C4 C3 119.1(6) . . ?
C4 C5 C6 119.0(5) . . ?
C4 C5 C8 123.2(6) . . ?
C6 C5 C8 117.6(6) . . ?
C7 C6 C5 120.7(6) . . ?
C2 C7 C6 119.6(5) . . ?
C9 C8 C5 174.8(8) . . ?
C8 C9 C10 176.0(8) . . ?
C11 C10 C14 122.0(5) . . ?
C11 C10 C9 120.1(6) . . ?
C14 C10 C9 117.8(6) . . ?
C10 C11 C12 123.3(6) . . ?
C10 C11 C11 119.5(4) . 22 ?
C12 C11 C11 117.2(4) . 22 ?
C13 C12 C11 124.0(7) . . ?
C12 C13 C13 118.7(5) . 22 ?
C10 C14 C14 118.3(3) . 22 ?
C10 C14 C15 124.5(6) . . ?
C14 C14 C15 117.2(4) 22 . ?
C16 C15 C14 123.5(8) . . ?
C15 C16 C16 119.4(5) . 22 ?
O8 C17 O8 127.7(7) 22_665 . ?
O8 C17 C18 116.1(3) 22_665 . ?
O8 C17 C18 116.1(3) . . ?
C19 C18 C19 122.7(9) 22_665 . ?
C19 C18 C17 118.5(4) 22_665 . ?
C19 C18 C17 118.5(4) . . ?
C18 C19 C20 116.1(8) . . ?
C21 C20 C19 122.2(9) . . ?
C20 C21 C20 120.3(12) 22_665 . ?
C20 C21 C22 119.7(6) 22_665 . ?
C20 C21 C22 119.7(6) . . ?
C23 C22 C21 177(2) . . ?
C22 C23 C24 179(2) . . ?
C25 C24 C25 127.1(14) . 22_665 ?
C25 C24 C23 116.4(7) . . ?
C25 C24 C23 116.4(7) 22_665 . ?
C24 C25 C26 125.0(12) . . ?
C24 C25 C30 115.9(12) . . ?
C26 C25 C30 119.0(10) . . ?
C27 C26 C25 121.7(15) . . ?
C26 C27 C28 120.5(18) . . ?
C29 C28 C27 123.0(17) . . ?
C28 C29 C30 121.7(14) . . ?
C31 C30 C29 129.0(12) . . ?
C31 C30 C25 117.1(12) . . ?
C29 C30 C25 113.9(10) . . ?
C30 C31 C30 126.8(15) 22_665 . ?
C30 C31 C32 116.6(7) 22_665 . ?
C30 C31 C32 116.6(7) . . ?
C33 C32 C31 179.5(19) . . ?
C32 C33 C34 175.8(18) . . ?
C35 C34 C35 120.4(11) . 22_665 ?
C35 C34 C33 119.8(5) . . ?
C35 C34 C33 119.8(5) 22_665 . ?
C34 C35 C36 119.3(8) . . ?
C38 C36 C35 120.6(7) 15_654 . ?
O7 C37 O7 127.9(6) . 23_655 ?
O7 C37 C38 116.0(3) . . ?
O7 C37 C38 116.0(3) 23_655 . ?
C36 C38 C36 119.6(8) 30_445 8_545 ?
C36 C38 C37 120.2(4) 30_445 . ?
C36 C38 C37 120.2(4) 8_545 . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.09
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.480
_refine_diff_density_min         -0.679
_refine_diff_density_rms         0.090
