#------------------------------------------------------------------------------
#$Date: 2019-11-17 05:02:53 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228014 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/17/7121717.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7121717
loop_
_publ_author_name
'Fidelli, Athena M.'
'Karadeniz, Bahar'
'Howarth, Ashlee J.'
'Huskić, Igor'
'Germann, Luzia S.'
'Halasz, Ivan'
'Etter, Martin'
'Moon, Su-Young'
'Dinnebier, Robert E.'
'Stilinović, Vladimir'
'Farha, Omar K.'
'Friščić, Tomislav'
'UŽarević, Krunoslav'
_publ_section_title
;
 Green and rapid mechanosynthesis of high-porosity NU- and UiO-type
 metal-organic frameworks.
;
_journal_issue                   51
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6999
_journal_page_last               7002
_journal_paper_doi               10.1039/c8cc03189d
_journal_volume                  54
_journal_year                    2018
_chemical_formula_sum            'C51.2 H86.4 O71.2 Zr12'
_chemical_formula_weight         2935.84
_chemical_name_systematic        Zr12_acetate_solvate
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-05-14 deposited with the CCDC.
2018-05-23 downloaded from the CCDC.
;
_cell_angle_alpha                116.322(6)
_cell_angle_beta                 93.693(6)
_cell_angle_gamma                106.969(5)
_cell_formula_units_Z            1
_cell_length_a                   12.5793(8)
_cell_length_b                   15.7491(8)
_cell_length_c                   16.7679(13)
_cell_measurement_reflns_used    3387
_cell_measurement_temperature    118(2)
_cell_measurement_theta_max      61.1090
_cell_measurement_theta_min      4.0420
_cell_volume                     2774.1(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      118(2)
_diffrn_detector_area_resol_mean 10.4323
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nova (Cu) X-ray Source'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0647
_diffrn_reflns_av_unetI/netI     0.0865
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17266
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        58.928
_diffrn_reflns_theta_max         58.928
_diffrn_reflns_theta_min         3.018
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    9.685
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64549
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.757
_exptl_crystal_description       plate
_exptl_crystal_F_000             1443
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Acetic acid'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.048
_refine_diff_density_min         -0.888
_refine_diff_density_rms         0.213
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     625
_refine_ls_number_reflns         7922
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0962
_refine_ls_R_factor_gt           0.0657
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0967P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1595
_refine_ls_wR_factor_ref         0.1855
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5320
_reflns_number_total             7922
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8cc03189d2.cif
_cod_data_source_block           zr12_acetate_sq
_cod_depositor_comments
'Adding full bibliography for 7121717--7121718.cif.'
_cod_original_cell_volume        2774.1(3)
_cod_original_formula_sum        'C51.20 H86.40 O71.20 Zr12'
_cod_database_code               7121717
_shelx_shelxl_version_number     2014/7
_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'
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
Zr3 Zr 0.78052(7) 0.22604(7) 0.61519(7) 0.0328(3) Uani 1 1 d . . .
Zr4 Zr 0.70646(7) 0.42136(7) 0.61042(7) 0.0345(3) Uani 1 1 d . . .
Zr1 Zr 0.48936(7) 0.19121(7) 0.54130(7) 0.0317(3) Uani 1 1 d . . .
Zr2 Zr 0.58571(7) 0.20100(7) 0.75197(7) 0.0324(3) Uani 1 1 d . . .
Zr6 Zr 0.79761(7) 0.43579(7) 0.82047(7) 0.0359(3) Uani 1 1 d . . .
Zr5 Zr 0.51089(7) 0.39692(7) 0.74704(7) 0.0335(3) Uani 1 1 d . . .
O9 O 0.3328(6) 0.3387(6) 0.6709(6) 0.0382(18) Uani 1 1 d . . .
O3 O 0.6812(5) 0.4584(5) 0.7422(5) 0.0322(16) Uani 1 1 d . . .
O4 O 0.6229(5) 0.3784(5) 0.8384(5) 0.0319(16) Uani 1 1 d . . .
H4O H 0.6135 0.4034 0.9014 0.048 Uiso 1 1 calc R U .
O8 O 0.5226(5) 0.3636(5) 0.6068(5) 0.0342(17) Uani 1 1 d . . .
H8O H 0.4730 0.3836 0.5764 0.051 Uiso 1 1 calc R U .
O29 O 0.4699(6) 0.2260(5) 0.4286(5) 0.0373(18) Uani 1 1 d . . .
O1 O 0.5973(5) 0.1299(5) 0.6028(5) 0.0290(15) Uani 1 1 d . . .
H1O H 0.5780 0.0562 0.5709 0.044 Uiso 1 1 calc R U .
O6 O 0.7387(6) 0.2819(5) 0.7400(5) 0.0361(17) Uani 1 1 d . . .
O17 O 0.6364(6) -0.0474(5) 0.4810(5) 0.0375(18) Uani 1 1 d . . .
O14 O 0.4918(6) -0.0653(5) 0.5814(5) 0.0370(18) Uani 1 1 d . . .
O26 O 0.8074(7) 0.5800(6) 0.9484(6) 0.050(2) Uani 1 1 d . . .
O22 O 0.8306(6) 0.3998(6) 0.5223(5) 0.0405(19) Uani 1 1 d . . .
O18 O 0.7607(5) 0.0899(5) 0.4880(5) 0.0371(18) Uani 1 1 d . . .
O31 O 0.8188(6) 0.3992(6) 0.9320(5) 0.0423(18) Uani 1 1 d . . .
O16 O 0.8035(6) 0.1135(6) 0.6550(5) 0.0381(18) Uani 1 1 d . . .
O19 O 0.9546(6) 0.2878(6) 0.6941(6) 0.0393(18) Uani 1 1 d . . .
O27 O 0.4854(6) 0.5376(6) 0.7494(6) 0.048(2) Uani 1 1 d . . .
O13 O 0.4554(6) 0.0512(5) 0.7012(5) 0.0391(18) Uani 1 1 d . . .
O7 O 0.8396(6) 0.4055(5) 0.6875(5) 0.0396(18) Uani 1 1 d . . .
H7O H 0.9184 0.4417 0.6893 0.059 Uiso 1 1 calc R U .
O2 O 0.6633(5) 0.2686(5) 0.5629(5) 0.0349(17) Uani 1 1 d . . .
O20 O 0.9650(6) 0.4189(6) 0.8293(5) 0.0454(19) Uani 1 1 d . . .
O12 O 0.4510(6) 0.2205(5) 0.8301(5) 0.0395(18) Uani 1 1 d . . .
O5 O 0.4957(6) 0.2478(5) 0.6796(5) 0.0371(18) Uani 1 1 d . . .
O24 O 0.6714(7) 0.5583(6) 0.6188(6) 0.052(2) Uani 1 1 d . . .
O10 O 0.3207(6) 0.2093(5) 0.5350(5) 0.0400(18) Uani 1 1 d . . .
O32 O 0.6745(6) 0.2526(6) 0.8912(5) 0.0395(18) Uani 1 1 d . . .
O11 O 0.4000(6) 0.3439(5) 0.8273(5) 0.0374(17) Uani 1 1 d . . .
O28 O 0.5369(6) 0.5412(6) 0.8781(6) 0.0444(19) Uani 1 1 d . . .
O21 O 0.8804(6) 0.2758(5) 0.5287(5) 0.0392(18) Uani 1 1 d . . .
O15 O 0.6792(6) 0.0975(6) 0.7416(5) 0.0422(19) Uani 1 1 d . . .
O30 O 0.6143(7) 0.3716(6) 0.4687(6) 0.0417(19) Uani 1 1 d . . .
O25 O 0.9231(7) 0.5924(6) 0.8576(6) 0.049(2) Uani 1 1 d . . .
O23 O 0.8453(6) 0.5812(6) 0.6752(6) 0.052(2) Uani 1 1 d . U .
C21 C 0.5275(10) 0.2960(9) 0.4131(9) 0.042(3) Uani 1 1 d . . .
C11 C 1.0059(10) 0.3568(10) 0.7729(9) 0.044(3) Uani 1 1 d . . .
C1 C 0.2814(10) 0.2721(9) 0.5905(9) 0.040(3) Uani 1 1 d . . .
C3 C 0.3900(9) 0.2738(8) 0.8469(8) 0.035(3) Uani 1 1 d . . .
C5 C 0.4420(8) -0.0403(8) 0.6464(8) 0.035(3) Uani 1 1 d . . .
C13 C 0.8858(9) 0.3393(9) 0.5025(8) 0.040(3) Uani 1 1 d . . .
C23 C 0.7593(9) 0.3296(10) 0.9462(9) 0.046(3) Uani 1 1 d . . .
C9 C 0.7185(9) -0.0044(8) 0.4558(8) 0.039(3) Uani 1 1 d . . .
C6 C 0.3646(10) -0.1190(9) 0.6643(9) 0.043(3) Uani 1 1 d . . .
H6A H 0.3357 -0.1829 0.6090 0.064 Uiso 1 1 calc R U .
H6B H 0.3021 -0.0992 0.6854 0.064 Uiso 1 1 calc R U .
H6C H 0.4063 -0.1254 0.7101 0.064 Uiso 1 1 calc R U .
C17 C 0.8907(11) 0.6343(11) 0.9306(10) 0.059(3) Uani 1 1 d . U .
C14 C 0.9709(10) 0.3491(9) 0.4446(9) 0.047(3) Uani 1 1 d . . .
H14A H 1.0201 0.3132 0.4464 0.071 Uiso 1 1 calc R U .
H14B H 1.0157 0.4195 0.4678 0.071 Uiso 1 1 calc R U .
H14C H 0.9309 0.3209 0.3826 0.071 Uiso 1 1 calc R U .
C19 C 0.5128(10) 0.5872(10) 0.8373(10) 0.051(3) Uani 1 1 d . . .
C2 C 0.1593(9) 0.2597(10) 0.5579(9) 0.053(3) Uani 1 1 d . . .
H2A H 0.1125 0.2422 0.5952 0.079 Uiso 1 1 calc R U .
H2B H 0.1306 0.2068 0.4955 0.079 Uiso 1 1 calc R U .
H2C H 0.1579 0.3222 0.5624 0.079 Uiso 1 1 calc R U .
C22 C 0.4884(10) 0.2869(9) 0.3230(9) 0.048(3) Uani 1 1 d . . .
H22A H 0.4556 0.3373 0.3315 0.072 Uiso 1 1 calc R U .
H22B H 0.4323 0.2206 0.2840 0.072 Uiso 1 1 calc R U .
H22C H 0.5523 0.2968 0.2955 0.072 Uiso 1 1 calc R U .
C10 C 0.7732(9) -0.0657(9) 0.3840(9) 0.046(3) Uani 1 1 d . . .
H10A H 0.8047 -0.0296 0.3525 0.069 Uiso 1 1 calc R U .
H10B H 0.7166 -0.1303 0.3410 0.069 Uiso 1 1 calc R U .
H10C H 0.8329 -0.0760 0.4131 0.069 Uiso 1 1 calc R U .
C7 C 0.7566(9) 0.0758(9) 0.7022(8) 0.044(3) Uani 1 1 d . . .
C15 C 0.7741(10) 0.6188(9) 0.6596(9) 0.047(3) Uani 1 1 d . U .
C12 C 1.1280(10) 0.3734(11) 0.8089(9) 0.061(4) Uani 1 1 d . . .
H12A H 1.1349 0.3092 0.7939 0.092 Uiso 1 1 calc R U .
H12B H 1.1484 0.4159 0.8740 0.092 Uiso 1 1 calc R U .
H12C H 1.1780 0.4056 0.7815 0.092 Uiso 1 1 calc R U .
C4 C 0.2971(9) 0.2535(10) 0.8947(9) 0.050(3) Uani 1 1 d . . .
H4A H 0.2930 0.1953 0.9014 0.075 Uiso 1 1 calc R U .
H4B H 0.2256 0.2409 0.8595 0.075 Uiso 1 1 calc R U .
H4C H 0.3132 0.3114 0.9539 0.075 Uiso 1 1 calc R U .
C24 C 0.7935(11) 0.3379(10) 1.0360(9) 0.057(3) Uani 1 1 d . . .
H24A H 0.7434 0.3616 1.0741 0.085 Uiso 1 1 calc R U .
H24B H 0.8704 0.3849 1.0645 0.085 Uiso 1 1 calc R U .
H24C H 0.7889 0.2725 1.0279 0.085 Uiso 1 1 calc R U .
C8 C 0.7927(10) -0.0043(10) 0.7078(10) 0.056(4) Uani 1 1 d . . .
H8A H 0.7566 -0.0675 0.6525 0.084 Uiso 1 1 calc R U .
H8B H 0.7707 -0.0119 0.7587 0.084 Uiso 1 1 calc R U .
H8C H 0.8741 0.0152 0.7159 0.084 Uiso 1 1 calc R U .
C16 C 0.8075(12) 0.7283(9) 0.6871(12) 0.072(4) Uani 1 1 d . . .
H16A H 0.7698 0.7357 0.6403 0.108 Uiso 1 1 calc R U .
H16B H 0.8886 0.7572 0.6956 0.108 Uiso 1 1 calc R U .
H16C H 0.7858 0.7626 0.7432 0.108 Uiso 1 1 calc R U .
C20 C 0.5122(13) 0.6909(9) 0.8880(10) 0.064(4) Uani 1 1 d . . .
H20A H 0.4497 0.6965 0.8572 0.096 Uiso 1 1 calc R U .
H20B H 0.5827 0.7384 0.8911 0.096 Uiso 1 1 calc R U .
H20C H 0.5038 0.7053 0.9487 0.096 Uiso 1 1 calc R U .
C18 C 0.9503(15) 0.7460(12) 0.9996(13) 0.098(5) Uani 1 1 d . U .
H18A H 0.8975 0.7807 1.0056 0.147 Uiso 1 1 calc R U .
H18B H 1.0135 0.7750 0.9792 0.147 Uiso 1 1 calc R U .
H18C H 0.9775 0.7528 1.0578 0.147 Uiso 1 1 calc R U .
C25 C 1.1197(15) 0.5870(14) 0.7237(12) 0.069(5) Uani 0.8 1 d D . P
C26 C 1.2326(14) 0.6089(18) 0.6954(16) 0.093(6) Uani 0.8 1 d D U P
H26A H 1.2733 0.6808 0.7257 0.139 Uiso 0.8 1 calc R U P
H26B H 1.2772 0.5768 0.7121 0.139 Uiso 0.8 1 calc R U P
H26C H 1.2185 0.5829 0.6305 0.139 Uiso 0.8 1 calc R U P
O33 O 1.0584(10) 0.4986(12) 0.6907(10) 0.078(4) Uani 0.8 1 d D . P
O34 O 1.0915(10) 0.6560(11) 0.7750(10) 0.084(4) Uani 0.8 1 d D . P
H34 H 1.0284 0.6324 0.7832 0.126 Uiso 0.8 1 calc R U P
O1W O 0.3848(7) 0.4364(6) 0.5473(6) 0.057(2) Uani 1 1 d . . .
O2W O 0.6247(7) 0.4656(6) 1.0152(6) 0.055(2) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -0.1862 2.2449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O6 Zr3 O2 91.3(3) . .
O6 Zr3 O19 85.0(3) . .
O2 Zr3 O19 140.9(3) . .
O6 Zr3 O18 145.7(3) . .
O2 Zr3 O18 96.2(3) . .
O19 Zr3 O18 108.5(3) . .
O6 Zr3 O21 141.7(3) . .
O2 Zr3 O21 81.3(2) . .
O19 Zr3 O21 78.1(3) . .
O18 Zr3 O21 72.6(3) . .
O6 Zr3 O16 81.1(3) . .
O2 Zr3 O16 145.4(3) . .
O19 Zr3 O16 72.3(3) . .
O18 Zr3 O16 73.7(3) . .
O21 Zr3 O16 124.4(2) . .
O6 Zr3 O1 70.2(3) . .
O2 Zr3 O1 69.3(2) . .
O19 Zr3 O1 142.6(2) . .
O18 Zr3 O1 81.2(2) . .
O21 Zr3 O1 138.0(3) . .
O16 Zr3 O1 76.4(2) . .
O6 Zr3 O7 69.3(3) . .
O2 Zr3 O7 69.8(3) . .
O19 Zr3 O7 72.6(2) . .
O18 Zr3 O7 144.4(2) . .
O21 Zr3 O7 72.9(2) . .
O16 Zr3 O7 135.4(3) . .
O1 Zr3 O7 120.3(2) . .
O6 Zr3 Zr6 31.26(19) . .
O2 Zr3 Zr6 83.21(19) . .
O19 Zr3 Zr6 73.68(19) . .
O18 Zr3 Zr6 176.66(16) . .
O21 Zr3 Zr6 110.48(19) . .
O16 Zr3 Zr6 104.9(2) . .
O1 Zr3 Zr6 95.49(17) . .
O7 Zr3 Zr6 38.33(17) . .
O6 Zr3 Zr4 81.65(18) . .
O2 Zr3 Zr4 31.9(2) . .
O19 Zr3 Zr4 109.47(18) . .
O18 Zr3 Zr4 120.28(18) . .
O21 Zr3 Zr4 72.31(16) . .
O16 Zr3 Zr4 162.45(18) . .
O1 Zr3 Zr4 94.52(15) . .
O7 Zr3 Zr4 38.07(17) . .
Zr6 Zr3 Zr4 60.47(3) . .
O6 Zr3 Zr2 31.0(2) . .
O2 Zr3 Zr2 82.98(18) . .
O19 Zr3 Zr2 110.19(19) . .
O18 Zr3 Zr2 116.99(16) . .
O21 Zr3 Zr2 162.43(16) . .
O16 Zr3 Zr2 73.22(17) . .
O1 Zr3 Zr2 39.53(17) . .
O7 Zr3 Zr2 94.32(16) . .
Zr6 Zr3 Zr2 59.69(3) . .
Zr4 Zr3 Zr2 90.18(3) . .
O6 Zr3 Zr1 81.0(2) . .
O2 Zr3 Zr1 30.53(18) . .
O19 Zr3 Zr1 162.8(2) . .
O18 Zr3 Zr1 88.70(17) . .
O21 Zr3 Zr1 107.16(18) . .
O16 Zr3 Zr1 115.01(18) . .
O1 Zr3 Zr1 38.77(15) . .
O7 Zr3 Zr1 92.97(16) . .
Zr6 Zr3 Zr1 89.17(3) . .
Zr4 Zr3 Zr1 58.59(2) . .
Zr2 Zr3 Zr1 60.49(2) . .
O2 Zr4 O3 96.7(3) . .
O2 Zr4 O7 74.2(3) . .
O3 Zr4 O7 70.0(2) . .
O2 Zr4 O8 74.4(2) . .
O3 Zr4 O8 69.6(3) . .
O7 Zr4 O8 124.5(3) . .
O2 Zr4 O22 83.4(2) . .
O3 Zr4 O22 145.0(3) . .
O7 Zr4 O22 76.5(3) . .
O8 Zr4 O22 141.9(3) . .
O2 Zr4 O30 83.6(3) . .
O3 Zr4 O30 142.1(2) . .
O7 Zr4 O30 143.9(3) . .
O8 Zr4 O30 74.1(3) . .
O22 Zr4 O30 72.9(3) . .
O2 Zr4 O24 152.6(3) . .
O3 Zr4 O24 91.2(3) . .
O7 Zr4 O24 132.9(3) . .
O8 Zr4 O24 84.0(3) . .
O22 Zr4 O24 104.7(3) . .
O30 Zr4 O24 74.3(3) . .
O2 Zr4 O23 149.3(2) . .
O3 Zr4 O23 86.7(3) . .
O7 Zr4 O23 78.5(3) . .
O8 Zr4 O23 134.2(2) . .
O22 Zr4 O23 76.8(3) . .
O30 Zr4 O23 112.0(3) . .
O24 Zr4 O23 57.0(3) . .
O2 Zr4 C15 174.4(3) . .
O3 Zr4 C15 88.5(3) . .
O7 Zr4 C15 105.8(4) . .
O8 Zr4 C15 109.5(3) . .
O22 Zr4 C15 91.2(3) . .
O30 Zr4 C15 93.6(3) . .
O24 Zr4 C15 28.5(3) . .
O23 Zr4 C15 28.5(3) . .
O2 Zr4 Zr1 33.35(17) . .
O3 Zr4 Zr1 85.76(18) . .
O7 Zr4 Zr1 99.81(19) . .
O8 Zr4 Zr1 41.26(17) . .
O22 Zr4 Zr1 110.1(2) . .
O30 Zr4 Zr1 73.75(19) . .
O24 Zr4 Zr1 122.2(2) . .
O23 Zr4 Zr1 172.4(2) . .
C15 Zr4 Zr1 150.0(3) . .
O2 Zr4 Zr3 32.41(18) . .
O3 Zr4 Zr3 86.05(17) . .
O7 Zr4 Zr3 41.95(19) . .
O8 Zr4 Zr3 99.15(17) . .
O22 Zr4 Zr3 75.37(17) . .
O30 Zr4 Zr3 110.46(17) . .
O24 Zr4 Zr3 174.8(2) . .
O23 Zr4 Zr3 118.32(19) . .
C15 Zr4 Zr3 146.8(3) . .
Zr1 Zr4 Zr3 62.07(2) . .
O2 Zr4 Zr6 82.9(2) . .
O3 Zr4 Zr6 33.38(17) . .
O7 Zr4 Zr6 36.75(18) . .
O8 Zr4 Zr6 94.88(18) . .
O22 Zr4 Zr6 113.00(19) . .
O30 Zr4 Zr6 164.49(19) . .
O24 Zr4 Zr6 116.0(2) . .
O23 Zr4 Zr6 83.5(2) . .
C15 Zr4 Zr6 100.4(3) . .
Zr1 Zr4 Zr6 90.75(3) . .
Zr3 Zr4 Zr6 59.75(3) . .
O5 Zr1 O2 92.9(3) . .
O5 Zr1 O17 87.9(3) . 2_656
O2 Zr1 O17 143.4(2) . 2_656
O5 Zr1 O29 142.7(2) . .
O2 Zr1 O29 85.2(3) . .
O17 Zr1 O29 115.1(3) 2_656 .
O5 Zr1 O14 143.7(2) . 2_656
O2 Zr1 O14 86.9(3) . 2_656
O17 Zr1 O14 71.8(2) 2_656 2_656
O29 Zr1 O14 73.5(2) . 2_656
O5 Zr1 O10 84.4(3) . .
O2 Zr1 O10 142.6(3) . .
O17 Zr1 O10 73.9(2) 2_656 .
O29 Zr1 O10 75.4(2) . .
O14 Zr1 O10 116.6(3) 2_656 .
O5 Zr1 O1 69.3(2) . .
O2 Zr1 O1 69.0(2) . .
O17 Zr1 O1 77.3(2) 2_656 .
O29 Zr1 O1 141.4(2) . .
O14 Zr1 O1 76.9(2) 2_656 .
O10 Zr1 O1 141.4(2) . .
O5 Zr1 O8 71.4(2) . .
O2 Zr1 O8 71.4(2) . .
O17 Zr1 O8 141.8(2) 2_656 .
O29 Zr1 O8 72.8(3) . .
O14 Zr1 O8 141.0(2) 2_656 .
O10 Zr1 O8 72.4(2) . .
O1 Zr1 O8 121.3(3) . .
O5 Zr1 Zr5 32.73(17) . .
O2 Zr1 Zr5 84.03(19) . .
O17 Zr1 Zr5 113.41(19) 2_656 .
O29 Zr1 Zr5 110.40(18) . .
O14 Zr1 Zr5 169.72(18) 2_656 .
O10 Zr1 Zr5 73.7(2) . .
O1 Zr1 Zr5 95.31(17) . .
O8 Zr1 Zr5 38.83(17) . .
O5 Zr1 Zr4 84.07(19) . .
O2 Zr1 Zr4 32.68(18) . .
O17 Zr1 Zr4 170.5(2) 2_656 .
O29 Zr1 Zr4 74.4(2) . .
O14 Zr1 Zr4 112.30(17) 2_656 .
O10 Zr1 Zr4 110.22(18) . .
O1 Zr1 Zr4 95.08(17) . .
O8 Zr1 Zr4 38.90(15) . .
Zr5 Zr1 Zr4 61.17(3) . .
O5 Zr1 Zr2 30.98(17) . .
O2 Zr1 Zr2 81.29(19) . .
O17 Zr1 Zr2 80.9(2) 2_656 .
O29 Zr1 Zr2 164.0(2) . .
O14 Zr1 Zr2 114.02(17) 2_656 .
O10 Zr1 Zr2 110.99(19) . .
O1 Zr1 Zr2 38.34(16) . .
O8 Zr1 Zr2 94.73(18) . .
Zr5 Zr1 Zr2 59.84(3) . .
Zr4 Zr1 Zr2 89.59(3) . .
O5 Zr1 Zr3 81.63(18) . .
O2 Zr1 Zr3 30.41(18) . .
O17 Zr1 Zr3 114.47(16) 2_656 .
O29 Zr1 Zr3 111.18(17) . .
O14 Zr1 Zr3 80.11(18) 2_656 .
O10 Zr1 Zr3 163.3(2) . .
O1 Zr1 Zr3 38.59(15) . .
O8 Zr1 Zr3 94.41(16) . .
Zr5 Zr1 Zr3 89.62(3) . .
Zr4 Zr1 Zr3 59.34(2) . .
Zr2 Zr1 Zr3 58.77(2) . .
O6 Zr2 O5 91.4(3) . .
O6 Zr2 O13 145.7(2) . .
O5 Zr2 O13 95.7(3) . .
O6 Zr2 O32 85.9(3) . .
O5 Zr2 O32 140.3(3) . .
O13 Zr2 O32 108.5(3) . .
O6 Zr2 O12 141.7(3) . .
O5 Zr2 O12 81.1(2) . .
O13 Zr2 O12 72.6(3) . .
O32 Zr2 O12 77.1(3) . .
O6 Zr2 O15 81.3(2) . .
O5 Zr2 O15 145.6(3) . .
O13 Zr2 O15 73.9(3) . .
O32 Zr2 O15 73.1(3) . .
O12 Zr2 O15 124.2(2) . .
O6 Zr2 O1 70.5(3) . .
O5 Zr2 O1 69.4(2) . .
O13 Zr2 O1 80.7(2) . .
O32 Zr2 O1 143.9(2) . .
O12 Zr2 O1 137.6(3) . .
O15 Zr2 O1 76.5(2) . .
O6 Zr2 O4 69.9(2) . .
O5 Zr2 O4 69.3(3) . .
O13 Zr2 O4 143.5(2) . .
O32 Zr2 O4 72.6(2) . .
O12 Zr2 O4 72.4(2) . .
O15 Zr2 O4 136.2(3) . .
O1 Zr2 O4 120.7(2) . .
O6 Zr2 Zr6 31.40(18) . .
O5 Zr2 Zr6 83.19(19) . .
O13 Zr2 Zr6 176.64(19) . .
O32 Zr2 Zr6 74.07(19) . .
O12 Zr2 Zr6 110.35(19) . .
O15 Zr2 Zr6 105.2(2) . .
O1 Zr2 Zr6 95.92(16) . .
O4 Zr2 Zr6 38.85(15) . .
O6 Zr2 Zr5 81.43(17) . .
O5 Zr2 Zr5 31.6(2) . .
O13 Zr2 Zr5 119.92(17) . .
O32 Zr2 Zr5 109.24(18) . .
O12 Zr2 Zr5 72.55(17) . .
O15 Zr2 Zr5 162.39(18) . .
O1 Zr2 Zr5 94.26(15) . .
O4 Zr2 Zr5 37.75(16) . .
Zr6 Zr2 Zr5 60.31(2) . .
O6 Zr2 Zr3 31.0(2) . .
O5 Zr2 Zr3 83.11(16) . .
O13 Zr2 Zr3 116.94(18) . .
O32 Zr2 Zr3 111.20(18) . .
O12 Zr2 Zr3 162.36(17) . .
O15 Zr2 Zr3 73.40(18) . .
O1 Zr2 Zr3 39.88(16) . .
O4 Zr2 Zr3 94.78(15) . .
Zr6 Zr2 Zr3 59.81(3) . .
Zr5 Zr2 Zr3 89.87(3) . .
O6 Zr2 Zr1 81.2(2) . .
O5 Zr2 Zr1 30.52(19) . .
O13 Zr2 Zr1 88.1(2) . .
O32 Zr2 Zr1 163.2(2) . .
O12 Zr2 Zr1 106.85(19) . .
O15 Zr2 Zr1 115.2(2) . .
O1 Zr2 Zr1 38.85(15) . .
O4 Zr2 Zr1 92.76(16) . .
Zr6 Zr2 Zr1 89.37(3) . .
Zr5 Zr2 Zr1 58.27(3) . .
Zr3 Zr2 Zr1 60.74(2) . .
O6 Zr6 O3 94.7(3) . .
O6 Zr6 O7 73.1(3) . .
O3 Zr6 O7 69.4(2) . .
O6 Zr6 O20 83.5(3) . .
O3 Zr6 O20 142.5(3) . .
O7 Zr6 O20 74.3(3) . .
O6 Zr6 O31 83.4(3) . .
O3 Zr6 O31 143.6(2) . .
O7 Zr6 O31 142.0(2) . .
O20 Zr6 O31 73.7(3) . .
O6 Zr6 O4 73.7(2) . .
O3 Zr6 O4 69.8(2) . .
O7 Zr6 O4 124.0(3) . .
O20 Zr6 O4 142.8(3) . .
O31 Zr6 O4 74.8(2) . .
O6 Zr6 O25 149.8(3) . .
O3 Zr6 O25 88.0(3) . .
O7 Zr6 O25 79.8(3) . .
O20 Zr6 O25 76.4(3) . .
O31 Zr6 O25 111.6(3) . .
O4 Zr6 O25 134.4(2) . .
O6 Zr6 O26 152.1(3) . .
O3 Zr6 O26 90.4(3) . .
O7 Zr6 O26 133.8(3) . .
O20 Zr6 O26 108.5(3) . .
O31 Zr6 O26 76.4(3) . .
O4 Zr6 O26 82.5(3) . .
O25 Zr6 O26 57.6(3) . .
O6 Zr6 C17 175.0(3) . .
O3 Zr6 C17 90.1(4) . .
O7 Zr6 C17 107.2(3) . .
O20 Zr6 C17 91.7(3) . .
O31 Zr6 C17 93.7(4) . .
O4 Zr6 C17 109.6(3) . .
O25 Zr6 C17 28.6(3) . .
O26 Zr6 C17 29.1(3) . .
O6 Zr6 Zr2 31.61(17) . .
O3 Zr6 Zr2 86.22(17) . .
O7 Zr6 Zr2 98.44(19) . .
O20 Zr6 Zr2 108.6(2) . .
O31 Zr6 Zr2 73.2(2) . .
O4 Zr6 Zr2 42.46(17) . .
O25 Zr6 Zr2 174.2(2) . .
O26 Zr6 Zr2 122.0(2) . .
C17 Zr6 Zr2 150.9(3) . .
O6 Zr6 Zr3 31.44(18) . .
O3 Zr6 Zr3 85.77(18) . .
O7 Zr6 Zr3 42.01(18) . .
O20 Zr6 Zr3 73.3(2) . .
O31 Zr6 Zr3 108.3(2) . .
O4 Zr6 Zr3 98.71(18) . .
O25 Zr6 Zr3 119.43(19) . .
O26 Zr6 Zr3 175.3(2) . .
C17 Zr6 Zr3 148.0(3) . .
Zr2 Zr6 Zr3 60.50(3) . .
O6 Zr6 Zr5 81.41(18) . .
O3 Zr6 Zr5 33.33(16) . .
O7 Zr6 Zr5 94.58(18) . .
O20 Zr6 Zr5 163.4(2) . .
O31 Zr6 Zr5 111.31(18) . .
O4 Zr6 Zr5 36.63(17) . .
O25 Zr6 Zr5 114.3(2) . .
O26 Zr6 Zr5 88.1(2) . .
C17 Zr6 Zr5 103.5(3) . .
Zr2 Zr6 Zr5 60.13(2) . .
Zr3 Zr6 Zr5 90.16(3) . .
O5 Zr5 O3 96.9(2) . .
O5 Zr5 O4 74.4(3) . .
O3 Zr5 O4 70.6(2) . .
O5 Zr5 O8 74.5(2) . .
O3 Zr5 O8 69.7(3) . .
O4 Zr5 O8 125.2(2) . .
O5 Zr5 O9 84.0(3) . .
O3 Zr5 O9 142.8(3) . .
O4 Zr5 O9 143.1(2) . .
O8 Zr5 O9 74.8(3) . .
O5 Zr5 O11 82.4(2) . .
O3 Zr5 O11 143.7(3) . .
O4 Zr5 O11 74.3(2) . .
O8 Zr5 O11 142.3(3) . .
O9 Zr5 O11 73.5(3) . .
O5 Zr5 O28 150.9(3) . .
O3 Zr5 O28 89.4(3) . .
O4 Zr5 O28 81.1(3) . .
O8 Zr5 O28 133.8(2) . .
O9 Zr5 O28 107.7(3) . .
O11 Zr5 O28 75.9(3) . .
O5 Zr5 O27 151.4(3) . .
O3 Zr5 O27 87.4(2) . .
O4 Zr5 O27 133.0(3) . .
O8 Zr5 O27 80.7(3) . .
O9 Zr5 O27 75.9(3) . .
O11 Zr5 O27 110.4(2) . .
O28 Zr5 O27 56.9(3) . .
O5 Zr5 C19 175.1(3) . .
O3 Zr5 C19 88.0(3) . .
O4 Zr5 C19 107.2(4) . .
O8 Zr5 C19 107.7(3) . .
O9 Zr5 C19 92.3(3) . .
O11 Zr5 C19 93.5(3) . .
O28 Zr5 C19 28.3(3) . .
O27 Zr5 C19 28.7(3) . .
O5 Zr5 Zr1 33.16(19) . .
O3 Zr5 Zr1 86.01(19) . .
O4 Zr5 Zr1 100.05(17) . .
O8 Zr5 Zr1 41.50(17) . .
O9 Zr5 Zr1 74.5(2) . .
O11 Zr5 Zr1 109.45(19) . .
O28 Zr5 Zr1 174.63(18) . .
O27 Zr5 Zr1 119.9(2) . .
C19 Zr5 Zr1 148.3(3) . .
O5 Zr5 Zr2 32.5(2) . .
O3 Zr5 Zr2 85.87(17) . .
O4 Zr5 Zr2 41.91(18) . .
O8 Zr5 Zr2 99.10(17) . .
O9 Zr5 Zr2 110.94(18) . .
O11 Zr5 Zr2 74.16(16) . .
O28 Zr5 Zr2 120.66(19) . .
O27 Zr5 Zr2 172.9(2) . .
C19 Zr5 Zr2 148.5(3) . .
Zr1 Zr5 Zr2 61.90(3) . .
O5 Zr5 Zr6 83.19(19) . .
O3 Zr5 Zr6 33.55(18) . .
O4 Zr5 Zr6 37.22(17) . .
O8 Zr5 Zr6 95.22(17) . .
O9 Zr5 Zr6 165.5(2) . .
O11 Zr5 Zr6 111.37(18) . .
O28 Zr5 Zr6 86.74(19) . .
O27 Zr5 Zr6 113.4(2) . .
C19 Zr5 Zr6 100.8(3) . .
Zr1 Zr5 Zr6 91.04(3) . .
Zr2 Zr5 Zr6 59.56(2) . .
C1 O9 Zr5 132.8(6) . .
Zr4 O3 Zr5 114.2(3) . .
Zr4 O3 Zr6 113.6(3) . .
Zr5 O3 Zr6 113.1(3) . .
Zr5 O4 Zr6 106.1(3) . .
Zr5 O4 Zr2 100.3(3) . .
Zr6 O4 Zr2 98.7(2) . .
Zr5 O4 H4O 116.4 . .
Zr6 O4 H4O 116.4 . .
Zr2 O4 H4O 116.4 . .
Zr5 O8 Zr4 106.1(3) . .
Zr5 O8 Zr1 99.7(2) . .
Zr4 O8 Zr1 99.8(2) . .
Zr5 O8 H8O 116.3 . .
Zr4 O8 H8O 116.3 . .
Zr1 O8 H8O 116.3 . .
C21 O29 Zr1 134.0(8) . .
Zr2 O1 Zr3 100.6(3) . .
Zr2 O1 Zr1 102.8(2) . .
Zr3 O1 Zr1 102.6(2) . .
Zr2 O1 H1O 116.2 . .
Zr3 O1 H1O 116.2 . .
Zr1 O1 H1O 116.2 . .
Zr6 O6 Zr3 117.3(3) . .
Zr6 O6 Zr2 117.0(3) . .
Zr3 O6 Zr2 118.0(4) . .
C9 O17 Zr1 147.1(7) . 2_656
C5 O14 Zr1 146.8(7) . 2_656
C17 O26 Zr6 91.0(7) . .
C13 O22 Zr4 130.2(6) . .
C9 O18 Zr3 137.9(7) . .
C23 O31 Zr6 132.7(8) . .
C7 O16 Zr3 134.1(6) . .
C11 O19 Zr3 134.2(7) . .
C19 O27 Zr5 91.8(7) . .
C5 O13 Zr2 137.4(6) . .
Zr4 O7 Zr6 106.7(3) . .
Zr4 O7 Zr3 100.0(3) . .
Zr6 O7 Zr3 99.7(3) . .
Zr4 O7 H7O 116.0 . .
Zr6 O7 H7O 116.0 . .
Zr3 O7 H7O 116.0 . .
Zr4 O2 Zr3 115.7(3) . .
Zr4 O2 Zr1 114.0(3) . .
Zr3 O2 Zr1 119.1(3) . .
C11 O20 Zr6 132.7(8) . .
C3 O12 Zr2 135.5(6) . .
Zr5 O5 Zr1 114.1(3) . .
Zr5 O5 Zr2 115.8(4) . .
Zr1 O5 Zr2 118.5(3) . .
C15 O24 Zr4 93.6(6) . .
C1 O10 Zr1 133.3(8) . .
C23 O32 Zr2 132.6(7) . .
C3 O11 Zr5 131.8(6) . .
C19 O28 Zr5 94.3(8) . .
C13 O21 Zr3 135.0(6) . .
C7 O15 Zr2 134.3(7) . .
C21 O30 Zr4 133.1(7) . .
C17 O25 Zr6 92.1(7) . .
C15 O23 Zr4 91.9(7) . .
O30 C21 O29 124.5(11) . .
O30 C21 C22 118.8(10) . .
O29 C21 C22 116.7(11) . .
O19 C11 O20 125.8(10) . .
O19 C11 C12 119.7(11) . .
O20 C11 C12 114.5(12) . .
O9 C1 O10 125.1(10) . .
O9 C1 C2 118.1(9) . .
O10 C1 C2 116.6(12) . .
O12 C3 O11 125.7(9) . .
O12 C3 C4 117.7(9) . .
O11 C3 C4 116.6(9) . .
O14 C5 O13 123.2(9) . .
O14 C5 C6 120.7(10) . .
O13 C5 C6 116.1(9) . .
O21 C13 O22 127.1(9) . .
O21 C13 C14 116.4(9) . .
O22 C13 C14 116.5(9) . .
O32 C23 O31 126.8(11) . .
O32 C23 C24 116.3(11) . .
O31 C23 C24 116.9(12) . .
O18 C9 O17 123.1(10) . .
O18 C9 C10 115.7(9) . .
O17 C9 C10 121.3(9) . .
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 . .
O25 C17 O26 119.2(12) . .
O25 C17 C18 121.8(12) . .
O26 C17 C18 119.0(12) . .
O25 C17 Zr6 59.3(7) . .
O26 C17 Zr6 59.9(7) . .
C18 C17 Zr6 174.6(12) . .
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 . .
O28 C19 O27 117.0(11) . .
O28 C19 C20 121.8(13) . .
O27 C19 C20 121.2(11) . .
O28 C19 Zr5 57.5(6) . .
O27 C19 Zr5 59.5(6) . .
C20 C19 Zr5 178.8(9) . .
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 . .
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 . .
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 . .
O15 C7 O16 125.0(10) . .
O15 C7 C8 117.7(10) . .
O16 C7 C8 117.2(9) . .
O24 C15 O23 117.4(10) . .
O24 C15 C16 120.3(11) . .
O23 C15 C16 122.2(12) . .
O24 C15 Zr4 57.9(5) . .
O23 C15 Zr4 59.5(6) . .
C16 C15 Zr4 178.0(8) . .
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 . .
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 . .
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 . .
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 . .
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 . .
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 . .
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 . .
O33 C25 O34 122.1(16) . .
O33 C25 C26 117.1(16) . .
O34 C25 C26 120.8(17) . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C25 O34 H34 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr3 O6 2.051(7) .
Zr3 O2 2.079(6) .
Zr3 O19 2.176(8) .
Zr3 O18 2.184(7) .
Zr3 O21 2.227(7) .
Zr3 O16 2.234(6) .
Zr3 O1 2.295(6) .
Zr3 O7 2.373(7) .
Zr3 Zr6 3.4946(14) .
Zr3 Zr4 3.4955(11) .
Zr3 Zr2 3.5189(12) .
Zr3 Zr1 3.5904(12) .
Zr4 O2 2.050(7) .
Zr4 O3 2.092(7) .
Zr4 O7 2.188(7) .
Zr4 O8 2.211(6) .
Zr4 O22 2.213(6) .
Zr4 O30 2.251(8) .
Zr4 O24 2.272(7) .
Zr4 O23 2.308(8) .
Zr4 C15 2.677(11) .
Zr4 Zr1 3.4682(13) .
Zr4 Zr6 3.5198(14) .
Zr1 O5 2.070(7) .
Zr1 O2 2.086(6) .
Zr1 O17 2.204(7) 2_656
Zr1 O29 2.207(7) .
Zr1 O14 2.223(7) 2_656
Zr1 O10 2.224(6) .
Zr1 O1 2.304(6) .
Zr1 O8 2.321(7) .
Zr1 Zr5 3.4535(14) .
Zr1 Zr2 3.5817(13) .
Zr2 O6 2.053(7) .
Zr2 O5 2.098(7) .
Zr2 O13 2.181(7) .
Zr2 O32 2.193(8) .
Zr2 O12 2.218(6) .
Zr2 O15 2.228(6) .
Zr2 O1 2.279(6) .
Zr2 O4 2.384(7) .
Zr2 Zr6 3.4904(13) .
Zr2 Zr5 3.5106(11) .
Zr6 O6 2.041(7) .
Zr6 O3 2.114(7) .
Zr6 O7 2.199(7) .
Zr6 O20 2.202(7) .
Zr6 O31 2.210(7) .
Zr6 O4 2.215(6) .
Zr6 O25 2.281(8) .
Zr6 O26 2.293(8) .
Zr6 C17 2.649(15) .
Zr6 Zr5 3.5171(12) .
Zr5 O5 2.046(7) .
Zr5 O3 2.101(6) .
Zr5 O4 2.185(6) .
Zr5 O8 2.196(7) .
Zr5 O9 2.211(8) .
Zr5 O11 2.239(7) .
Zr5 O28 2.268(8) .
Zr5 O27 2.313(7) .
Zr5 C19 2.683(13) .
O9 C1 1.254(14) .
O4 H4O 0.9800 .
O8 H8O 0.9800 .
O29 C21 1.273(12) .
O1 H1O 0.9800 .
O17 C9 1.267(12) .
O17 Zr1 2.204(7) 2_656
O14 C5 1.259(12) .
O14 Zr1 2.223(7) 2_656
O26 C17 1.288(15) .
O22 C13 1.279(12) .
O18 C9 1.253(12) .
O31 C23 1.263(14) .
O16 C7 1.265(12) .
O19 C11 1.245(14) .
O27 C19 1.288(15) .
O13 C5 1.270(12) .
O7 H7O 0.9800 .
O20 C11 1.285(14) .
O12 C3 1.251(11) .
O24 C15 1.278(15) .
O10 C1 1.271(12) .
O32 C23 1.260(15) .
O11 C3 1.260(12) .
O28 C19 1.274(14) .
O21 C13 1.245(12) .
O15 C7 1.257(12) .
O30 C21 1.267(14) .
O25 C17 1.268(14) .
O23 C15 1.280(13) .
C21 C22 1.488(16) .
C11 C12 1.516(16) .
C1 C2 1.523(15) .
C3 C4 1.496(14) .
C5 C6 1.496(14) .
C13 C14 1.511(14) .
C23 C24 1.476(17) .
C9 C10 1.523(15) .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
C17 C18 1.52(2) .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C19 C20 1.472(17) .
C2 H2A 0.9600 .
C2 H2B 0.9600 .
C2 H2C 0.9600 .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C7 C8 1.497(15) .
C15 C16 1.486(16) .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C4 H4A 0.9600 .
C4 H4B 0.9600 .
C4 H4C 0.9600 .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C25 O33 1.215(15) .
C25 O34 1.217(14) .
C25 C26 1.518(16) .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
O34 H34 0.8200 .
