#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:08:49 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179777 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/73/7007343.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_7007343
loop_
_publ_author_name
'Meyer zu Berstenhorst, Birgit'
'Erker, Gerhard'
'Kehr, Gerald'
'Fröhlich, Roland'
_publ_section_title
;
 Carbohydrate-metallocene conjugates: selective formation of a
 zirconadioxacyclopentane-type dimer from the reaction of a
 bis(enolate)ZrCp2 reagent with a glucofuranoside derivative.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3200
_journal_page_last               3203
_journal_paper_doi               10.1039/b603803d
_journal_year                    2006
_chemical_formula_sum            'C59 H68 O12 Zr2'
_chemical_formula_weight         1151.57
_chemical_name_systematic
;
?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.213(1)
_cell_length_b                   19.258(1)
_cell_length_c                   30.126(1)
_cell_measurement_reflns_used    12099
_cell_measurement_temperature    198(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      0.41
_cell_volume                     5345.1(7)
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SCHAKAL (Keller, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      198(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode Nonius FR591'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.076
_diffrn_reflns_av_sigmaI/netI    0.0655
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            42406
_diffrn_reflns_theta_full        26.30
_diffrn_reflns_theta_max         26.30
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    0.453
_exptl_absorpt_correction_T_max  0.9865
_exptl_absorpt_correction_T_min  0.8052
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2392
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.06(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     651
_refine_ls_number_reflns         10820
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0477
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0248P)²+3.5860P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0767
_refine_ls_wR_factor_ref         0.0831
_reflns_number_gt                8818
_reflns_number_total             10820
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b603803d.txt
_cod_data_source_block           erk3469
_cod_original_sg_symbol_H-M      P212121
_cod_database_code               7007343
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.47071(4) 0.357310(19) 1.088170(12) 0.02556(9) Uani 1 1 d . . .
Zr2 Zr 0.69990(4) 0.25181(2) 1.163582(12) 0.02492(9) Uani 1 1 d . . .
C10 C 0.3218(5) 0.3436(3) 1.01962(15) 0.0450(12) Uani 1 1 d . . .
H10 H 0.2813 0.3858 1.0089 0.054 Uiso 1 1 calc R . .
C11 C 0.4563(5) 0.3157(2) 1.00770(13) 0.0379(10) Uani 1 1 d . . .
H11 H 0.5224 0.3350 0.9869 0.045 Uiso 1 1 calc R . .
C12 C 0.4758(5) 0.2555(2) 1.03137(12) 0.0348(9) Uani 1 1 d . . .
H12 H 0.5592 0.2265 1.0302 0.042 Uiso 1 1 calc R . .
C13 C 0.3524(5) 0.2439(3) 1.05749(14) 0.0442(11) Uani 1 1 d . . .
H13 H 0.3367 0.2056 1.0768 0.053 Uiso 1 1 calc R . .
C14 C 0.2576(5) 0.2983(3) 1.05006(15) 0.0481(13) Uani 1 1 d . . .
H14 H 0.1648 0.3039 1.0633 0.058 Uiso 1 1 calc R . .
C15 C 0.4750(5) 0.4720(2) 1.13128(14) 0.0410(11) Uani 1 1 d . . .
H15 H 0.5659 0.4936 1.1367 0.049 Uiso 1 1 calc R . .
C16 C 0.3855(5) 0.4836(2) 1.09426(16) 0.0436(11) Uani 1 1 d . . .
H16 H 0.4062 0.5137 1.0700 0.052 Uiso 1 1 calc R . .
C17 C 0.2612(5) 0.4434(2) 1.09933(15) 0.0449(12) Uani 1 1 d . . .
H17 H 0.1808 0.4418 1.0796 0.054 Uiso 1 1 calc R . .
C18 C 0.2759(5) 0.4055(2) 1.13878(15) 0.0406(11) Uani 1 1 d . . .
H18 H 0.2077 0.3730 1.1502 0.049 Uiso 1 1 calc R . .
C19 C 0.4078(5) 0.4236(2) 1.15856(15) 0.0397(11) Uani 1 1 d . . .
H19 H 0.4448 0.4059 1.1858 0.048 Uiso 1 1 calc R . .
C20 C 0.7191(5) 0.1213(2) 1.14560(14) 0.0393(11) Uani 1 1 d . . .
H20 H 0.6589 0.0891 1.1608 0.047 Uiso 1 1 calc R . .
C21 C 0.8550(5) 0.1436(2) 1.15925(16) 0.0478(12) Uani 1 1 d . . .
H21 H 0.9034 0.1305 1.1858 0.057 Uiso 1 1 calc R . .
C22 C 0.9085(5) 0.1892(3) 1.12646(19) 0.0520(13) Uani 1 1 d . . .
H22 H 1.0000 0.2119 1.1269 0.062 Uiso 1 1 calc R . .
C23 C 0.8043(5) 0.1952(2) 1.09358(16) 0.0469(12) Uani 1 1 d . . .
H23 H 0.8122 0.2223 1.0673 0.056 Uiso 1 1 calc R . .
C24 C 0.6861(5) 0.1546(2) 1.10569(14) 0.0382(11) Uani 1 1 d . . .
H24 H 0.5979 0.1503 1.0896 0.046 Uiso 1 1 calc R . .
C25 C 0.8985(5) 0.3347(2) 1.18986(15) 0.0427(12) Uani 1 1 d . . .
H25 H 0.9663 0.3500 1.1682 0.051 Uiso 1 1 calc R . .
C26 C 0.9131(5) 0.2763(3) 1.21663(16) 0.0471(13) Uani 1 1 d . . .
H26 H 0.9934 0.2453 1.2169 0.057 Uiso 1 1 calc R . .
C27 C 0.7881(5) 0.2711(2) 1.24317(14) 0.0464(12) Uani 1 1 d . . .
H27 H 0.7676 0.2356 1.2641 0.056 Uiso 1 1 calc R . .
C28 C 0.6991(5) 0.3282(3) 1.23303(15) 0.0474(12) Uani 1 1 d . . .
H28 H 0.6080 0.3383 1.2463 0.057 Uiso 1 1 calc R . .
C29 C 0.7667(5) 0.3673(2) 1.20025(15) 0.0433(12) Uani 1 1 d . . .
H29 H 0.7302 0.4087 1.1872 0.052 Uiso 1 1 calc R . .
O1A O 0.9846(3) 0.42256(14) 1.01298(9) 0.0369(7) Uani 1 1 d . . .
C1A C 1.0457(5) 0.4692(2) 0.98220(14) 0.0357(10) Uani 1 1 d . . .
H1A H 1.0929 0.4436 0.9572 0.043 Uiso 1 1 calc R . .
C2A C 0.9258(4) 0.5163(2) 0.96509(15) 0.0379(11) Uani 1 1 d . . .
H2A H 0.9253 0.5207 0.9320 0.046 Uiso 1 1 calc R . .
C3A C 0.7877(5) 0.4829(2) 0.98350(14) 0.0352(10) Uani 1 1 d . . .
H3A H 0.7116 0.5184 0.9901 0.042 Uiso 1 1 calc R . .
C4A C 0.8432(4) 0.4493(2) 1.02501(13) 0.0298(9) Uani 1 1 d . . .
H4A H 0.8560 0.4859 1.0482 0.036 Uiso 1 1 calc R . .
C5A C 0.7523(4) 0.3909(2) 1.04433(14) 0.0314(10) Uani 1 1 d . . .
H5A H 0.7468 0.3516 1.0227 0.038 Uiso 1 1 calc R . .
C6A C 0.8067(4) 0.3647(2) 1.08873(13) 0.0339(9) Uani 1 1 d . . .
H6A1 H 0.8907 0.3333 1.0844 0.041 Uiso 1 1 calc R . .
H6A2 H 0.8376 0.4041 1.1076 0.041 Uiso 1 1 calc R . .
O5A O 0.6124(3) 0.41720(14) 1.05239(9) 0.0326(7) Uani 1 1 d . . .
O6A O 0.6901(3) 0.32835(13) 1.10914(8) 0.0281(6) Uani 1 1 d . . .
O11A O 1.1452(3) 0.51334(16) 1.00324(11) 0.0507(9) Uani 1 1 d . . .
O12A O 0.9502(3) 0.58013(14) 0.98703(10) 0.0386(7) Uani 1 1 d . . .
C13A C 1.0997(5) 0.5843(2) 0.99932(15) 0.0397(11) Uani 1 1 d . . .
C14A C 1.1856(5) 0.6189(3) 0.96293(17) 0.0591(15) Uani 1 1 d . . .
H14A H 1.1782 0.5913 0.9357 0.089 Uiso 1 1 calc R . .
H14B H 1.2877 0.6223 0.9719 0.089 Uiso 1 1 calc R . .
H14C H 1.1469 0.6655 0.9576 0.089 Uiso 1 1 calc R . .
C15A C 1.1108(6) 0.6185(3) 1.04347(17) 0.0623(15) Uani 1 1 d . . .
H15A H 1.0705 0.6655 1.0417 0.093 Uiso 1 1 calc R . .
H15B H 1.2130 0.6210 1.0524 0.093 Uiso 1 1 calc R . .
H15C H 1.0563 0.5915 1.0654 0.093 Uiso 1 1 calc R . .
O16A O 0.7370(4) 0.43250(16) 0.95296(10) 0.0553(10) Uani 1 1 d . . .
C17A C 0.5988(6) 0.4505(3) 0.93336(18) 0.0727(19) Uani 1 1 d . . .
H17A H 0.5284 0.4600 0.9574 0.087 Uiso 1 1 calc R . .
H17B H 0.5624 0.4101 0.9163 0.087 Uiso 1 1 calc R . .
C18A C 0.6047(5) 0.5119(3) 0.90334(16) 0.0544(14) Uani 1 1 d . . .
C19A C 0.5465(7) 0.5762(4) 0.9163(2) 0.115(3) Uani 1 1 d . . .
H19A H 0.5011 0.5804 0.9445 0.138 Uiso 1 1 calc R . .
C20A C 0.5544(10) 0.6331(5) 0.8890(3) 0.151(4) Uani 1 1 d . . .
H20A H 0.5170 0.6766 0.8985 0.182 Uiso 1 1 calc R . .
C21A C 0.6155(8) 0.6270(4) 0.8484(2) 0.108(3) Uani 1 1 d . . .
H21A H 0.6133 0.6651 0.8284 0.129 Uiso 1 1 calc R . .
C22A C 0.6803(5) 0.5663(3) 0.83602(18) 0.0591(14) Uani 1 1 d . . .
H22A H 0.7290 0.5632 0.8083 0.071 Uiso 1 1 calc R . .
C23A C 0.6750(6) 0.5102(3) 0.86355(16) 0.0579(14) Uani 1 1 d . . .
H23A H 0.7219 0.4685 0.8547 0.070 Uiso 1 1 calc R . .
O1B O 0.1914(3) 0.13483(15) 1.20969(9) 0.0378(7) Uani 1 1 d . . .
C1B C 0.1341(5) 0.0871(2) 1.24011(15) 0.0395(11) Uani 1 1 d . . .
H1B H 0.0962 0.0451 1.2245 0.047 Uiso 1 1 calc R . .
C2B C 0.2540(5) 0.0676(2) 1.27236(15) 0.0416(12) Uani 1 1 d . . .
H2B H 0.2643 0.0162 1.2756 0.050 Uiso 1 1 calc R . .
C3B C 0.3901(5) 0.1009(2) 1.25337(14) 0.0358(10) Uani 1 1 d . . .
H3B H 0.4566 0.1174 1.2774 0.043 Uiso 1 1 calc R . .
C4B C 0.3269(4) 0.1611(2) 1.22718(14) 0.0328(10) Uani 1 1 d . . .
H4B H 0.3066 0.2007 1.2478 0.039 Uiso 1 1 calc R . .
C5B C 0.4194(4) 0.1864(2) 1.18887(13) 0.0295(9) Uani 1 1 d . . .
H5B H 0.4278 0.1488 1.1661 0.035 Uiso 1 1 calc R . .
C6B C 0.3644(4) 0.2517(2) 1.16704(13) 0.0317(8) Uani 1 1 d . . .
H6B1 H 0.2807 0.2411 1.1476 0.038 Uiso 1 1 calc R . .
H6B2 H 0.3328 0.2856 1.1898 0.038 Uiso 1 1 calc R . .
O5B O 0.5584(3) 0.20252(14) 1.20547(9) 0.0322(7) Uani 1 1 d . . .
O6B O 0.4807(3) 0.27952(13) 1.14163(8) 0.0272(6) Uani 1 1 d . . .
O11B O 0.0259(3) 0.11737(16) 1.26641(10) 0.0501(8) Uani 1 1 d . . .
O12B O 0.2144(3) 0.09991(17) 1.31282(10) 0.0501(8) Uani 1 1 d . . .
C13B C 0.0606(5) 0.1085(2) 1.31199(15) 0.0450(12) Uani 1 1 d . . .
C14B C 0.0234(6) 0.1731(2) 1.33728(19) 0.0648(14) Uani 1 1 d . . .
H14D H 0.0656 0.2135 1.3223 0.097 Uiso 1 1 calc R . .
H14E H 0.0624 0.1698 1.3675 0.097 Uiso 1 1 calc R . .
H14F H -0.0824 0.1783 1.3386 0.097 Uiso 1 1 calc R . .
C15B C -0.0135(6) 0.0443(2) 1.33011(17) 0.0628(15) Uani 1 1 d . . .
H15D H -0.1190 0.0505 1.3288 0.094 Uiso 1 1 calc R . .
H15E H 0.0162 0.0370 1.3610 0.094 Uiso 1 1 calc R . .
H15F H 0.0143 0.0039 1.3123 0.094 Uiso 1 1 calc R . .
O16B O 0.4606(3) 0.05326(15) 1.22460(10) 0.0442(8) Uani 1 1 d . . .
C17B C 0.5922(5) 0.0270(3) 1.24241(16) 0.0479(12) Uani 1 1 d . . .
H17C H 0.5795 0.0167 1.2744 0.058 Uiso 1 1 calc R . .
H17D H 0.6699 0.0622 1.2394 0.058 Uiso 1 1 calc R . .
C18B C 0.6347(4) -0.03818(15) 1.21809(11) 0.0492(13) Uani 1 1 d G . .
C19B C 0.5576(3) -0.06105(18) 1.18123(12) 0.0597(15) Uani 1 1 d G . .
H19B H 0.4795 -0.0341 1.1699 0.072 Uiso 1 1 calc R . .
C20B C 0.5946(5) -0.1234(2) 1.16090(12) 0.0857(19) Uani 1 1 d G . .
H20B H 0.5419 -0.1390 1.1357 0.103 Uiso 1 1 calc R . .
C21B C 0.7088(5) -0.16283(17) 1.17743(15) 0.113(3) Uani 1 1 d G . .
H21B H 0.7341 -0.2054 1.1635 0.135 Uiso 1 1 calc R . .
C22B C 0.7859(4) -0.1400(2) 1.21430(15) 0.105(3) Uani 1 1 d G . .
H22B H 0.8640 -0.1669 1.2256 0.127 Uiso 1 1 calc R . .
C23B C 0.7489(4) -0.0776(2) 1.23462(11) 0.078(2) Uani 1 1 d G . .
H23B H 0.8016 -0.0620 1.2598 0.094 Uiso 1 1 calc R . .
C101 C 1.4080(12) 0.7366(6) 1.0699(5) 0.165(6) Uani 1 1 d . . .
H101 H 1.3296 0.7669 1.0766 0.198 Uiso 1 1 calc R . .
C102 C 1.4595(15) 0.7282(6) 1.0293(5) 0.156(5) Uani 1 1 d . . .
H102 H 1.4136 0.7521 1.0055 0.188 Uiso 1 1 calc R . .
C103 C 1.585(2) 0.6834(7) 1.0191(5) 0.173(6) Uani 1 1 d . . .
H103 H 1.6161 0.6771 0.9893 0.207 Uiso 1 1 calc R . .
C104 C 1.6594(12) 0.6496(6) 1.0547(5) 0.144(4) Uani 1 1 d . . .
H104 H 1.7452 0.6227 1.0512 0.173 Uiso 1 1 calc R . .
C105 C 1.5952(10) 0.6602(4) 1.0919(4) 0.125(3) Uani 1 1 d . . .
H105 H 1.6391 0.6376 1.1165 0.150 Uiso 1 1 calc R . .
C106 C 1.4786(10) 0.6971(5) 1.1020(3) 0.107(3) Uani 1 1 d . . .
C107 C 1.4081(10) 0.7072(6) 1.1426(4) 0.180(5) Uani 1 1 d . . .
H10A H 1.3592 0.6642 1.1515 0.270 Uiso 1 1 calc R . .
H10B H 1.3363 0.7444 1.1396 0.270 Uiso 1 1 calc R . .
H10C H 1.4795 0.7201 1.1653 0.270 Uiso 1 1 calc R . .
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'
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
O5A Zr1 O6A 72.96(10) . . ?
O5A Zr1 O6B 137.86(10) . . ?
O6A Zr1 O6B 64.99(9) . . ?
O5A Zr1 C10 88.54(14) . . ?
O6A Zr1 C10 136.05(12) . . ?
O6B Zr1 C10 123.84(14) . . ?
O5A Zr1 C18 124.23(13) . . ?
O6A Zr1 C18 125.04(12) . . ?
O6B Zr1 C18 80.70(12) . . ?
C10 Zr1 C18 98.48(15) . . ?
O5A Zr1 C19 107.56(13) . . ?
O6A Zr1 C19 95.61(12) . . ?
O6B Zr1 C19 74.98(12) . . ?
C10 Zr1 C19 128.21(14) . . ?
C18 Zr1 C19 31.98(14) . . ?
O5A Zr1 C14 120.42(14) . . ?
O6A Zr1 C14 136.81(13) . . ?
O6B Zr1 C14 93.34(14) . . ?
C10 Zr1 C14 32.20(15) . . ?
C18 Zr1 C14 83.59(15) . . ?
C19 Zr1 C14 115.15(15) . . ?
O5A Zr1 C11 73.19(13) . . ?
O6A Zr1 C11 104.00(12) . . ?
O6B Zr1 C11 118.85(12) . . ?
C10 Zr1 C11 32.10(14) . . ?
C18 Zr1 C11 130.47(15) . . ?
C19 Zr1 C11 159.47(14) . . ?
C14 Zr1 C11 52.52(15) . . ?
O5A Zr1 C15 76.80(14) . . ?
O6A Zr1 C15 93.40(13) . . ?
O6B Zr1 C15 102.43(12) . . ?
C10 Zr1 C15 121.28(15) . . ?
C18 Zr1 C15 52.38(15) . . ?
C19 Zr1 C15 31.57(13) . . ?
C14 Zr1 C15 128.75(16) . . ?
C11 Zr1 C15 138.71(14) . . ?
O5A Zr1 C16 72.45(13) . . ?
O6A Zr1 C16 120.25(13) . . ?
O6B Zr1 C16 127.33(13) . . ?
C10 Zr1 C16 89.49(16) . . ?
C18 Zr1 C16 52.53(14) . . ?
C19 Zr1 C16 52.69(15) . . ?
C14 Zr1 C16 102.72(16) . . ?
C11 Zr1 C16 110.45(15) . . ?
C15 Zr1 C16 31.81(14) . . ?
O5A Zr1 C17 100.65(13) . . ?
O6A Zr1 C17 145.18(13) . . ?
O6B Zr1 C17 112.02(13) . . ?
C10 Zr1 C17 76.28(15) . . ?
C18 Zr1 C17 31.89(13) . . ?
C19 Zr1 C17 52.77(14) . . ?
C14 Zr1 C17 76.52(15) . . ?
C11 Zr1 C17 106.70(15) . . ?
C15 Zr1 C17 52.30(15) . . ?
C16 Zr1 C17 31.49(14) . . ?
O5A Zr1 C12 93.82(12) . . ?
O6A Zr1 C12 88.91(11) . . ?
O6B Zr1 C12 88.14(11) . . ?
C10 Zr1 C12 52.11(14) . . ?
C18 Zr1 C12 133.24(15) . . ?
C19 Zr1 C12 158.55(14) . . ?
C14 Zr1 C12 51.72(14) . . ?
C11 Zr1 C12 30.85(13) . . ?
C15 Zr1 C12 169.17(14) . . ?
C16 Zr1 C12 140.15(15) . . ?
C17 Zr1 C12 125.89(14) . . ?
O5B Zr2 O6B 73.26(9) . . ?
O5B Zr2 O6A 137.86(10) . . ?
O6B Zr2 O6A 64.88(9) . . ?
O5B Zr2 C22 122.37(15) . . ?
O6B Zr2 C22 133.07(15) . . ?
O6A Zr2 C22 91.19(15) . . ?
O5B Zr2 C21 90.55(14) . . ?
O6B Zr2 C21 134.87(13) . . ?
O6A Zr2 C21 122.34(14) . . ?
C22 Zr2 C21 32.39(15) . . ?
O5B Zr2 C25 123.70(13) . . ?
O6B Zr2 C25 126.99(13) . . ?
O6A Zr2 C25 80.92(12) . . ?
C22 Zr2 C25 83.72(17) . . ?
C21 Zr2 C25 97.25(16) . . ?
O5B Zr2 C28 76.16(14) . . ?
O6B Zr2 C28 95.97(13) . . ?
O6A Zr2 C28 102.92(13) . . ?
C22 Zr2 C28 129.66(17) . . ?
C21 Zr2 C28 121.17(16) . . ?
C25 Zr2 C28 52.34(16) . . ?
O5B Zr2 C29 106.86(13) . . ?
O6B Zr2 C29 98.06(12) . . ?
O6A Zr2 C29 75.52(12) . . ?
C22 Zr2 C29 115.00(16) . . ?
C21 Zr2 C29 127.05(15) . . ?
C25 Zr2 C29 31.84(14) . . ?
C28 Zr2 C29 31.51(14) . . ?
O5B Zr2 C27 72.07(13) . . ?
O6B Zr2 C27 122.70(13) . . ?
O6A Zr2 C27 127.76(12) . . ?
C22 Zr2 C27 104.02(18) . . ?
C21 Zr2 C27 89.34(16) . . ?
C25 Zr2 C27 52.50(14) . . ?
C28 Zr2 C27 31.89(14) . . ?
C29 Zr2 C27 52.62(15) . . ?
O5B Zr2 C23 123.30(14) . . ?
O6B Zr2 C23 101.60(13) . . ?
O6A Zr2 C23 71.81(12) . . ?
C22 Zr2 C23 31.55(15) . . ?
C21 Zr2 C23 52.77(15) . . ?
C25 Zr2 C23 104.62(16) . . ?
C28 Zr2 C23 156.85(16) . . ?
C29 Zr2 C23 129.44(16) . . ?
C27 Zr2 C23 135.56(17) . . ?
O5B Zr2 C24 92.82(13) . . ?
O6B Zr2 C24 85.79(13) . . ?
O6A Zr2 C24 88.85(11) . . ?
C22 Zr2 C24 52.30(16) . . ?
C21 Zr2 C24 52.50(15) . . ?
C25 Zr2 C24 134.71(15) . . ?
C28 Zr2 C24 167.72(15) . . ?
C29 Zr2 C24 160.25(15) . . ?
C27 Zr2 C24 139.46(15) . . ?
C23 Zr2 C24 31.46(14) . . ?
O5B Zr2 C26 100.84(14) . . ?
O6B Zr2 C26 147.75(13) . . ?
O6A Zr2 C26 111.73(13) . . ?
C22 Zr2 C26 77.41(18) . . ?
C21 Zr2 C26 75.63(15) . . ?
C25 Zr2 C26 31.47(14) . . ?
C28 Zr2 C26 52.39(16) . . ?
C29 Zr2 C26 52.40(15) . . ?
C27 Zr2 C26 31.77(15) . . ?
C23 Zr2 C26 107.60(16) . . ?
C24 Zr2 C26 126.44(16) . . ?
C11 C10 C14 107.7(4) . . ?
C11 C10 Zr1 76.4(2) . . ?
C14 C10 Zr1 75.8(2) . . ?
C12 C11 C10 107.9(4) . . ?
C12 C11 Zr1 76.4(2) . . ?
C10 C11 Zr1 71.5(2) . . ?
C11 C12 C13 108.6(4) . . ?
C11 C12 Zr1 72.7(2) . . ?
C13 C12 Zr1 74.7(2) . . ?
C14 C13 C12 107.5(4) . . ?
C14 C13 Zr1 71.8(3) . . ?
C12 C13 Zr1 74.1(2) . . ?
C13 C14 C10 108.2(4) . . ?
C13 C14 Zr1 77.2(2) . . ?
C10 C14 Zr1 72.0(2) . . ?
C19 C15 C16 108.4(4) . . ?
C19 C15 Zr1 73.4(2) . . ?
C16 C15 Zr1 74.1(2) . . ?
C17 C16 C15 107.9(4) . . ?
C17 C16 Zr1 74.4(2) . . ?
C15 C16 Zr1 74.1(2) . . ?
C16 C17 C18 107.7(4) . . ?
C16 C17 Zr1 74.1(2) . . ?
C18 C17 Zr1 72.7(2) . . ?
C19 C18 C17 108.4(4) . . ?
C19 C18 Zr1 74.4(2) . . ?
C17 C18 Zr1 75.4(2) . . ?
C15 C19 C18 107.6(4) . . ?
C15 C19 Zr1 75.0(2) . . ?
C18 C19 Zr1 73.6(2) . . ?
C21 C20 C24 108.1(4) . . ?
C21 C20 Zr2 72.4(2) . . ?
C24 C20 Zr2 73.6(2) . . ?
C20 C21 C22 107.5(4) . . ?
C20 C21 Zr2 76.1(2) . . ?
C22 C21 Zr2 73.7(3) . . ?
C23 C22 C21 108.1(4) . . ?
C23 C22 Zr2 75.5(3) . . ?
C21 C22 Zr2 73.9(3) . . ?
C22 C23 C24 108.0(4) . . ?
C22 C23 Zr2 72.9(3) . . ?
C24 C23 Zr2 74.3(2) . . ?
C23 C24 C20 108.3(4) . . ?
C23 C24 Zr2 74.3(2) . . ?
C20 C24 Zr2 74.8(2) . . ?
C26 C25 C29 108.5(4) . . ?
C26 C25 Zr2 75.1(2) . . ?
C29 C25 Zr2 74.3(2) . . ?
C25 C26 C27 107.9(4) . . ?
C25 C26 Zr2 73.4(2) . . ?
C27 C26 Zr2 73.5(2) . . ?
C26 C27 C28 107.4(4) . . ?
C26 C27 Zr2 74.8(2) . . ?
C28 C27 Zr2 74.0(2) . . ?
C29 C28 C27 108.5(4) . . ?
C29 C28 Zr2 74.3(2) . . ?
C27 C28 Zr2 74.1(2) . . ?
C28 C29 C25 107.7(4) . . ?
C28 C29 Zr2 74.2(2) . . ?
C25 C29 Zr2 73.9(2) . . ?
C1A O1A C4A 107.3(3) . . ?
O11A C1A O1A 110.5(3) . . ?
O11A C1A C2A 105.5(3) . . ?
O1A C1A C2A 108.3(3) . . ?
O12A C2A C1A 104.2(3) . . ?
O12A C2A C3A 109.2(3) . . ?
C1A C2A C3A 103.3(3) . . ?
O16A C3A C4A 111.1(3) . . ?
O16A C3A C2A 109.1(4) . . ?
C4A C3A C2A 101.5(3) . . ?
O1A C4A C3A 104.6(3) . . ?
O1A C4A C5A 109.2(3) . . ?
C3A C4A C5A 116.8(3) . . ?
O5A C5A C6A 105.7(3) . . ?
O5A C5A C4A 107.8(3) . . ?
C6A C5A C4A 113.7(3) . . ?
O6A C6A C5A 107.2(3) . . ?
C5A O5A Zr1 118.2(2) . . ?
C6A O6A Zr1 116.5(2) . . ?
C6A O6A Zr2 128.3(2) . . ?
Zr1 O6A Zr2 114.97(11) . . ?
C1A O11A C13A 110.4(3) . . ?
C2A O12A C13A 108.8(3) . . ?
O12A C13A O11A 104.5(3) . . ?
O12A C13A C15A 108.8(4) . . ?
O11A C13A C15A 109.2(4) . . ?
O12A C13A C14A 110.0(4) . . ?
O11A C13A C14A 109.1(4) . . ?
C15A C13A C14A 114.7(4) . . ?
C3A O16A C17A 113.1(4) . . ?
O16A C17A C18A 113.9(4) . . ?
C23A C18A C19A 116.6(5) . . ?
C23A C18A C17A 122.1(6) . . ?
C19A C18A C17A 121.1(5) . . ?
C20A C19A C18A 121.1(6) . . ?
C21A C20A C19A 119.7(7) . . ?
C20A C21A C22A 120.3(6) . . ?
C23A C22A C21A 119.8(5) . . ?
C22A C23A C18A 122.2(5) . . ?
C1B O1B C4B 108.5(3) . . ?
O11B C1B O1B 111.5(4) . . ?
O11B C1B C2B 105.0(4) . . ?
O1B C1B C2B 107.8(3) . . ?
O12B C2B C1B 104.8(4) . . ?
O12B C2B C3B 110.6(4) . . ?
C1B C2B C3B 104.8(3) . . ?
O16B C3B C4B 110.6(3) . . ?
O16B C3B C2B 109.6(4) . . ?
C4B C3B C2B 101.6(3) . . ?
O1B C4B C5B 108.7(3) . . ?
O1B C4B C3B 104.6(3) . . ?
C5B C4B C3B 115.1(3) . . ?
O5B C5B C6B 106.1(3) . . ?
O5B C5B C4B 108.2(3) . . ?
C6B C5B C4B 114.3(3) . . ?
O6B C6B C5B 107.2(3) . . ?
C5B O5B Zr2 117.5(2) . . ?
C6B O6B Zr2 116.1(2) . . ?
C6B O6B Zr1 128.2(2) . . ?
Zr2 O6B Zr1 115.14(11) . . ?
C1B O11B C13B 109.7(3) . . ?
C2B O12B C13B 106.9(3) . . ?
O11B C13B O12B 104.7(3) . . ?
O11B C13B C14B 109.9(4) . . ?
O12B C13B C14B 108.4(4) . . ?
O11B C13B C15B 110.2(4) . . ?
O12B C13B C15B 110.3(4) . . ?
C14B C13B C15B 113.0(4) . . ?
C17B O16B C3B 113.0(3) . . ?
O16B C17B C18B 109.6(4) . . ?
C19B C18B C23B 120.0 . . ?
C19B C18B C17B 121.4(3) . . ?
C23B C18B C17B 118.5(3) . . ?
C18B C19B C20B 120.0 . . ?
C19B C20B C21B 120.0 . . ?
C22B C21B C20B 120.0 . . ?
C23B C22B C21B 120.0 . . ?
C22B C23B C18B 120.0 . . ?
C102 C101 C106 114.0(14) . . ?
C101 C102 C103 123.0(14) . . ?
C104 C103 C102 119.1(13) . . ?
C105 C104 C103 111.2(12) . . ?
C104 C105 C106 131.2(12) . . ?
C105 C106 C101 121.0(10) . . ?
C105 C106 C107 130.7(12) . . ?
C101 C106 C107 108.3(11) . . ?
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 O5A 2.049(3) . ?
Zr1 O6A 2.190(3) . ?
Zr1 O6B 2.201(2) . ?
Zr1 C10 2.494(4) . ?
Zr1 C18 2.531(4) . ?
Zr1 C19 2.542(4) . ?
Zr1 C14 2.543(4) . ?
Zr1 C11 2.557(4) . ?
Zr1 C15 2.563(4) . ?
Zr1 C16 2.563(4) . ?
Zr1 C17 2.567(4) . ?
Zr1 C12 2.603(4) . ?
Zr2 O5B 2.048(3) . ?
Zr2 O6B 2.191(3) . ?
Zr2 O6A 2.207(2) . ?
Zr2 C22 2.529(5) . ?
Zr2 C21 2.531(4) . ?
Zr2 C25 2.554(4) . ?
Zr2 C28 2.558(4) . ?
Zr2 C29 2.558(4) . ?
Zr2 C27 2.559(4) . ?
Zr2 C23 2.561(4) . ?
Zr2 C24 2.561(4) . ?
Zr2 C26 2.576(4) . ?
C10 C11 1.398(6) . ?
C10 C14 1.398(6) . ?
C11 C12 1.373(6) . ?
C12 C13 1.401(6) . ?
C13 C14 1.382(6) . ?
C15 C19 1.389(6) . ?
C15 C16 1.405(6) . ?
C16 C17 1.392(6) . ?
C17 C18 1.401(6) . ?
C18 C19 1.397(6) . ?
C20 C21 1.386(6) . ?
C20 C24 1.396(6) . ?
C21 C22 1.411(7) . ?
C22 C23 1.384(7) . ?
C23 C24 1.389(6) . ?
C25 C26 1.391(6) . ?
C25 C29 1.402(6) . ?
C26 C27 1.405(6) . ?
C27 C28 1.406(6) . ?
C28 C29 1.389(6) . ?
O1A C1A 1.409(5) . ?
O1A C4A 1.447(4) . ?
C1A O11A 1.401(5) . ?
C1A C2A 1.519(6) . ?
C2A O12A 1.414(5) . ?
C2A C3A 1.530(6) . ?
C3A O16A 1.416(5) . ?
C3A C4A 1.498(5) . ?
C4A C5A 1.518(5) . ?
C5A O5A 1.405(4) . ?
C5A C6A 1.515(5) . ?
C6A O6A 1.422(4) . ?
O11A C13A 1.433(5) . ?
O12A C13A 1.428(5) . ?
C13A C15A 1.488(6) . ?
C13A C14A 1.507(6) . ?
O16A C17A 1.446(6) . ?
C17A C18A 1.490(7) . ?
C18A C23A 1.363(7) . ?
C18A C19A 1.405(8) . ?
C19A C20A 1.374(9) . ?
C20A C21A 1.352(9) . ?
C21A C22A 1.364(8) . ?
C22A C23A 1.363(6) . ?
O1B C1B 1.401(5) . ?
O1B C4B 1.446(5) . ?
C1B O11B 1.400(5) . ?
C1B C2B 1.518(6) . ?
C2B O12B 1.416(5) . ?
C2B C3B 1.520(6) . ?
C3B O16B 1.419(5) . ?
C3B C4B 1.519(5) . ?
C4B C5B 1.516(5) . ?
C5B O5B 1.409(4) . ?
C5B C6B 1.507(5) . ?
C6B O6B 1.421(4) . ?
O11B C13B 1.420(5) . ?
O12B C13B 1.427(5) . ?
C13B C14B 1.499(6) . ?
C13B C15B 1.514(6) . ?
O16B C17B 1.419(5) . ?
C17B C18B 1.505(5) . ?
C18B C19B 1.3900 . ?
C18B C23B 1.3900 . ?
C19B C20B 1.3900 . ?
C20B C21B 1.3900 . ?
C21B C22B 1.3900 . ?
C22B C23B 1.3900 . ?
C101 C102 1.324(16) . ?
C101 C106 1.390(12) . ?
C102 C103 1.475(16) . ?
C103 C104 1.429(16) . ?
C104 C105 1.285(12) . ?
C105 C106 1.323(11) . ?
C106 C107 1.401(11) . ?
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
O5A Zr1 C10 C11 59.7(3) . . . . ?
O6A Zr1 C10 C11 -3.6(4) . . . . ?
O6B Zr1 C10 C11 -91.4(3) . . . . ?
C18 Zr1 C10 C11 -175.8(3) . . . . ?
C19 Zr1 C10 C11 171.1(3) . . . . ?
C14 Zr1 C10 C11 -112.5(4) . . . . ?
C15 Zr1 C10 C11 133.3(3) . . . . ?
C16 Zr1 C10 C11 132.2(3) . . . . ?
C17 Zr1 C10 C11 161.1(3) . . . . ?
C12 Zr1 C10 C11 -36.2(3) . . . . ?
O5A Zr1 C10 C14 172.2(3) . . . . ?
O6A Zr1 C10 C14 108.9(3) . . . . ?
O6B Zr1 C10 C14 21.1(3) . . . . ?
C18 Zr1 C10 C14 -63.4(3) . . . . ?
C19 Zr1 C10 C14 -76.4(3) . . . . ?
C11 Zr1 C10 C14 112.5(4) . . . . ?
C15 Zr1 C10 C14 -114.2(3) . . . . ?
C16 Zr1 C10 C14 -115.3(3) . . . . ?
C17 Zr1 C10 C14 -86.4(3) . . . . ?
C12 Zr1 C10 C14 76.3(3) . . . . ?
C14 C10 C11 C12 -1.7(5) . . . . ?
Zr1 C10 C11 C12 68.4(3) . . . . ?
C14 C10 C11 Zr1 -70.1(3) . . . . ?
O5A Zr1 C11 C12 129.9(3) . . . . ?
O6A Zr1 C11 C12 62.9(3) . . . . ?
O6B Zr1 C11 C12 -6.0(3) . . . . ?
C10 Zr1 C11 C12 -114.5(4) . . . . ?
C18 Zr1 C11 C12 -109.1(3) . . . . ?
C19 Zr1 C11 C12 -134.8(4) . . . . ?
C14 Zr1 C11 C12 -76.2(3) . . . . ?
C15 Zr1 C11 C12 175.0(3) . . . . ?
C16 Zr1 C11 C12 -166.8(3) . . . . ?
C17 Zr1 C11 C12 -133.7(3) . . . . ?
O5A Zr1 C11 C10 -115.6(3) . . . . ?
O6A Zr1 C11 C10 177.4(3) . . . . ?
O6B Zr1 C11 C10 108.6(3) . . . . ?
C18 Zr1 C11 C10 5.4(4) . . . . ?
C19 Zr1 C11 C10 -20.3(6) . . . . ?
C14 Zr1 C11 C10 38.3(3) . . . . ?
C15 Zr1 C11 C10 -70.4(4) . . . . ?
C16 Zr1 C11 C10 -52.2(3) . . . . ?
C17 Zr1 C11 C10 -19.2(3) . . . . ?
C12 Zr1 C11 C10 114.5(4) . . . . ?
C10 C11 C12 C13 1.6(5) . . . . ?
Zr1 C11 C12 C13 66.6(3) . . . . ?
C10 C11 C12 Zr1 -65.0(3) . . . . ?
O5A Zr1 C12 C11 -47.4(3) . . . . ?
O6A Zr1 C12 C11 -120.2(3) . . . . ?
O6B Zr1 C12 C11 174.8(3) . . . . ?
C10 Zr1 C12 C11 37.8(3) . . . . ?
C18 Zr1 C12 C11 99.4(3) . . . . ?
C19 Zr1 C12 C11 137.1(4) . . . . ?
C14 Zr1 C12 C11 79.0(3) . . . . ?
C15 Zr1 C12 C11 -17.7(9) . . . . ?
C16 Zr1 C12 C11 19.6(4) . . . . ?
C17 Zr1 C12 C11 58.7(3) . . . . ?
O5A Zr1 C12 C13 -163.0(3) . . . . ?
O6A Zr1 C12 C13 124.2(3) . . . . ?
O6B Zr1 C12 C13 59.2(3) . . . . ?
C10 Zr1 C12 C13 -77.8(3) . . . . ?
C18 Zr1 C12 C13 -16.2(3) . . . . ?
C19 Zr1 C12 C13 21.5(5) . . . . ?
C14 Zr1 C12 C13 -36.6(3) . . . . ?
C11 Zr1 C12 C13 -115.6(4) . . . . ?
C15 Zr1 C12 C13 -133.3(8) . . . . ?
C16 Zr1 C12 C13 -96.0(3) . . . . ?
C17 Zr1 C12 C13 -56.9(3) . . . . ?
C11 C12 C13 C14 -0.9(5) . . . . ?
Zr1 C12 C13 C14 64.5(3) . . . . ?
C11 C12 C13 Zr1 -65.3(3) . . . . ?
O5A Zr1 C13 C14 -94.6(3) . . . . ?
O6A Zr1 C13 C14 -174.4(3) . . . . ?
O6B Zr1 C13 C14 128.8(3) . . . . ?
C10 Zr1 C13 C14 -37.9(3) . . . . ?
C18 Zr1 C13 C14 52.9(3) . . . . ?
C19 Zr1 C13 C14 74.8(3) . . . . ?
C11 Zr1 C13 C14 -78.9(3) . . . . ?
C15 Zr1 C13 C14 46.0(5) . . . . ?
C16 Zr1 C13 C14 3.0(4) . . . . ?
C17 Zr1 C13 C14 20.1(3) . . . . ?
C12 Zr1 C13 C14 -115.0(4) . . . . ?
O5A Zr1 C13 C12 20.5(3) . . . . ?
O6A Zr1 C13 C12 -59.3(3) . . . . ?
O6B Zr1 C13 C12 -116.2(3) . . . . ?
C10 Zr1 C13 C12 77.2(3) . . . . ?
C18 Zr1 C13 C12 168.0(3) . . . . ?
C19 Zr1 C13 C12 -170.2(2) . . . . ?
C14 Zr1 C13 C12 115.0(4) . . . . ?
C11 Zr1 C13 C12 36.1(2) . . . . ?
C15 Zr1 C13 C12 161.1(3) . . . . ?
C16 Zr1 C13 C12 118.1(3) . . . . ?
C17 Zr1 C13 C12 135.1(3) . . . . ?
C12 C13 C14 C10 -0.2(5) . . . . ?
Zr1 C13 C14 C10 65.8(3) . . . . ?
C12 C13 C14 Zr1 -66.0(3) . . . . ?
C11 C10 C14 C13 1.2(5) . . . . ?
Zr1 C10 C14 C13 -69.3(3) . . . . ?
C11 C10 C14 Zr1 70.5(3) . . . . ?
O5A Zr1 C14 C13 105.3(3) . . . . ?
O6A Zr1 C14 C13 7.9(4) . . . . ?
O6B Zr1 C14 C13 -48.3(3) . . . . ?
C10 Zr1 C14 C13 114.3(4) . . . . ?
C18 Zr1 C14 C13 -128.5(3) . . . . ?
C19 Zr1 C14 C13 -123.3(3) . . . . ?
C11 Zr1 C14 C13 76.1(3) . . . . ?
C15 Zr1 C14 C13 -157.1(3) . . . . ?
C16 Zr1 C14 C13 -177.8(3) . . . . ?
C17 Zr1 C14 C13 -160.1(3) . . . . ?
C12 Zr1 C14 C13 36.7(2) . . . . ?
O5A Zr1 C14 C10 -9.0(3) . . . . ?
O6A Zr1 C14 C10 -106.4(3) . . . . ?
O6B Zr1 C14 C10 -162.6(3) . . . . ?
C18 Zr1 C14 C10 117.2(3) . . . . ?
C19 Zr1 C14 C10 122.5(3) . . . . ?
C11 Zr1 C14 C10 -38.2(3) . . . . ?
C15 Zr1 C14 C10 88.6(3) . . . . ?
C16 Zr1 C14 C10 67.9(3) . . . . ?
C17 Zr1 C14 C10 85.6(3) . . . . ?
C12 Zr1 C14 C10 -77.6(3) . . . . ?
O5A Zr1 C15 C19 -166.8(3) . . . . ?
O6A Zr1 C15 C19 -95.2(3) . . . . ?
O6B Zr1 C15 C19 -30.1(3) . . . . ?
C10 Zr1 C15 C19 113.2(3) . . . . ?
C18 Zr1 C15 C19 37.7(3) . . . . ?
C14 Zr1 C15 C19 74.6(3) . . . . ?
C11 Zr1 C15 C19 149.0(3) . . . . ?
C16 Zr1 C15 C19 115.3(4) . . . . ?
C17 Zr1 C15 C19 78.3(3) . . . . ?
C12 Zr1 C15 C19 162.7(7) . . . . ?
O5A Zr1 C15 C16 77.9(3) . . . . ?
O6A Zr1 C15 C16 149.5(3) . . . . ?
O6B Zr1 C15 C16 -145.4(3) . . . . ?
C10 Zr1 C15 C16 -2.1(3) . . . . ?
C18 Zr1 C15 C16 -77.6(3) . . . . ?
C19 Zr1 C15 C16 -115.3(4) . . . . ?
C14 Zr1 C15 C16 -40.7(3) . . . . ?
C11 Zr1 C15 C16 33.8(4) . . . . ?
C17 Zr1 C15 C16 -37.0(3) . . . . ?
C12 Zr1 C15 C16 47.5(9) . . . . ?
C19 C15 C16 C17 1.4(5) . . . . ?
Zr1 C15 C16 C17 67.3(3) . . . . ?
C19 C15 C16 Zr1 -65.9(3) . . . . ?
O5A Zr1 C16 C17 152.6(3) . . . . ?
O6A Zr1 C16 C17 -150.2(3) . . . . ?
O6B Zr1 C16 C17 -70.0(3) . . . . ?
C10 Zr1 C16 C17 63.9(3) . . . . ?
C18 Zr1 C16 C17 -37.2(3) . . . . ?
C19 Zr1 C16 C17 -77.7(3) . . . . ?
C14 Zr1 C16 C17 34.3(3) . . . . ?
C11 Zr1 C16 C17 88.8(3) . . . . ?
C15 Zr1 C16 C17 -114.3(4) . . . . ?
C12 Zr1 C16 C17 78.2(3) . . . . ?
O5A Zr1 C16 C15 -93.2(3) . . . . ?
O6A Zr1 C16 C15 -35.9(3) . . . . ?
O6B Zr1 C16 C15 44.3(3) . . . . ?
C10 Zr1 C16 C15 178.2(3) . . . . ?
C18 Zr1 C16 C15 77.1(3) . . . . ?
C19 Zr1 C16 C15 36.5(3) . . . . ?
C14 Zr1 C16 C15 148.6(3) . . . . ?
C11 Zr1 C16 C15 -157.0(3) . . . . ?
C17 Zr1 C16 C15 114.3(4) . . . . ?
C12 Zr1 C16 C15 -167.5(3) . . . . ?
C15 C16 C17 C18 -1.7(5) . . . . ?
Zr1 C16 C17 C18 65.4(3) . . . . ?
C15 C16 C17 Zr1 -67.1(3) . . . . ?
O5A Zr1 C17 C16 -26.6(3) . . . . ?
O6A Zr1 C17 C16 48.8(4) . . . . ?
O6B Zr1 C17 C16 126.3(3) . . . . ?
C10 Zr1 C17 C16 -112.4(3) . . . . ?
C18 Zr1 C17 C16 114.8(4) . . . . ?
C19 Zr1 C17 C16 77.5(3) . . . . ?
C14 Zr1 C17 C16 -145.6(3) . . . . ?
C11 Zr1 C17 C16 -102.0(3) . . . . ?
C15 Zr1 C17 C16 37.4(3) . . . . ?
C12 Zr1 C17 C16 -129.3(3) . . . . ?
O5A Zr1 C17 C18 -141.4(3) . . . . ?
O6A Zr1 C17 C18 -65.9(4) . . . . ?
O6B Zr1 C17 C18 11.5(3) . . . . ?
C10 Zr1 C17 C18 132.8(3) . . . . ?
C19 Zr1 C17 C18 -37.3(3) . . . . ?
C14 Zr1 C17 C18 99.7(3) . . . . ?
C11 Zr1 C17 C18 143.2(3) . . . . ?
C15 Zr1 C17 C18 -77.4(3) . . . . ?
C16 Zr1 C17 C18 -114.8(4) . . . . ?
C12 Zr1 C17 C18 115.9(3) . . . . ?
C16 C17 C18 C19 1.3(5) . . . . ?
Zr1 C17 C18 C19 67.7(3) . . . . ?
C16 C17 C18 Zr1 -66.4(3) . . . . ?
O5A Zr1 C18 C19 -66.4(3) . . . . ?
O6A Zr1 C18 C19 26.1(3) . . . . ?
O6B Zr1 C18 C19 76.5(3) . . . . ?
C10 Zr1 C18 C19 -160.4(3) . . . . ?
C14 Zr1 C18 C19 170.9(3) . . . . ?
C11 Zr1 C18 C19 -163.3(3) . . . . ?
C15 Zr1 C18 C19 -37.2(3) . . . . ?
C16 Zr1 C18 C19 -77.6(3) . . . . ?
C17 Zr1 C18 C19 -114.3(4) . . . . ?
C12 Zr1 C18 C19 155.0(3) . . . . ?
O5A Zr1 C18 C17 47.9(3) . . . . ?
O6A Zr1 C18 C17 140.4(3) . . . . ?
O6B Zr1 C18 C17 -169.2(3) . . . . ?
C10 Zr1 C18 C17 -46.1(3) . . . . ?
C19 Zr1 C18 C17 114.3(4) . . . . ?
C14 Zr1 C18 C17 -74.7(3) . . . . ?
C11 Zr1 C18 C17 -49.0(3) . . . . ?
C15 Zr1 C18 C17 77.1(3) . . . . ?
C16 Zr1 C18 C17 36.7(3) . . . . ?
C12 Zr1 C18 C17 -90.7(3) . . . . ?
C16 C15 C19 C18 -0.6(5) . . . . ?
Zr1 C15 C19 C18 -66.9(3) . . . . ?
C16 C15 C19 Zr1 66.4(3) . . . . ?
C17 C18 C19 C15 -0.5(5) . . . . ?
Zr1 C18 C19 C15 67.9(3) . . . . ?
C17 C18 C19 Zr1 -68.4(3) . . . . ?
O5A Zr1 C19 C15 13.5(3) . . . . ?
O6A Zr1 C19 C15 87.4(3) . . . . ?
O6B Zr1 C19 C15 149.6(3) . . . . ?
C10 Zr1 C19 C15 -88.9(3) . . . . ?
C18 Zr1 C19 C15 -113.9(4) . . . . ?
C14 Zr1 C19 C15 -123.8(3) . . . . ?
C11 Zr1 C19 C15 -75.4(5) . . . . ?
C16 Zr1 C19 C15 -36.8(3) . . . . ?
C17 Zr1 C19 C15 -76.7(3) . . . . ?
C12 Zr1 C19 C15 -171.2(4) . . . . ?
O5A Zr1 C19 C18 127.4(3) . . . . ?
O6A Zr1 C19 C18 -158.7(3) . . . . ?
O6B Zr1 C19 C18 -96.5(3) . . . . ?
C10 Zr1 C19 C18 25.0(3) . . . . ?
C14 Zr1 C19 C18 -9.9(3) . . . . ?
C11 Zr1 C19 C18 38.5(6) . . . . ?
C15 Zr1 C19 C18 113.9(4) . . . . ?
C16 Zr1 C19 C18 77.1(3) . . . . ?
C17 Zr1 C19 C18 37.2(3) . . . . ?
C12 Zr1 C19 C18 -57.3(5) . . . . ?
O5B Zr2 C20 C21 -119.6(3) . . . . ?
O6B Zr2 C20 C21 172.8(3) . . . . ?
O6A Zr2 C20 C21 104.1(3) . . . . ?
C22 Zr2 C20 C21 38.4(3) . . . . ?
C25 Zr2 C20 C21 1.0(4) . . . . ?
C28 Zr2 C20 C21 -72.4(4) . . . . ?
C29 Zr2 C20 C21 -24.5(5) . . . . ?
C27 Zr2 C20 C21 -55.3(3) . . . . ?
C23 Zr2 C20 C21 78.6(3) . . . . ?
C24 Zr2 C20 C21 115.6(4) . . . . ?
C26 Zr2 C20 C21 -22.3(3) . . . . ?
O5B Zr2 C20 C24 124.8(3) . . . . ?
O6B Zr2 C20 C24 57.1(3) . . . . ?
O6A Zr2 C20 C24 -11.5(3) . . . . ?
C22 Zr2 C20 C24 -77.2(3) . . . . ?
C21 Zr2 C20 C24 -115.6(4) . . . . ?
C25 Zr2 C20 C24 -114.7(3) . . . . ?
C28 Zr2 C20 C24 172.0(3) . . . . ?
C29 Zr2 C20 C24 -140.1(4) . . . . ?
C27 Zr2 C20 C24 -171.0(3) . . . . ?
C23 Zr2 C20 C24 -37.0(3) . . . . ?
C26 Zr2 C20 C24 -138.0(3) . . . . ?
C24 C20 C21 C22 -2.1(5) . . . . ?
Zr2 C20 C21 C22 -67.6(3) . . . . ?
C24 C20 C21 Zr2 65.5(3) . . . . ?
O5B Zr2 C21 C20 56.7(3) . . . . ?
O6B Zr2 C21 C20 -10.0(4) . . . . ?
O6A Zr2 C21 C20 -95.4(3) . . . . ?
C22 Zr2 C21 C20 -113.2(4) . . . . ?
C25 Zr2 C21 C20 -179.2(3) . . . . ?
C28 Zr2 C21 C20 130.8(3) . . . . ?
C29 Zr2 C21 C20 168.4(3) . . . . ?
C27 Zr2 C21 C20 128.7(3) . . . . ?
C23 Zr2 C21 C20 -76.4(3) . . . . ?
C24 Zr2 C21 C20 -36.5(3) . . . . ?
C26 Zr2 C21 C20 157.7(3) . . . . ?
O5B Zr2 C21 C22 169.9(3) . . . . ?
O6B Zr2 C21 C22 103.3(3) . . . . ?
O6A Zr2 C21 C22 17.8(3) . . . . ?
C25 Zr2 C21 C22 -66.0(3) . . . . ?
C28 Zr2 C21 C22 -116.0(3) . . . . ?
C29 Zr2 C21 C22 -78.4(3) . . . . ?
C27 Zr2 C21 C22 -118.1(3) . . . . ?
C23 Zr2 C21 C22 36.9(3) . . . . ?
C24 Zr2 C21 C22 76.7(3) . . . . ?
C26 Zr2 C21 C22 -89.1(3) . . . . ?
C20 C21 C22 C23 0.9(5) . . . . ?
Zr2 C21 C22 C23 -68.4(3) . . . . ?
C20 C21 C22 Zr2 69.2(3) . . . . ?
O5B Zr2 C22 C23 102.1(3) . . . . ?
O6B Zr2 C22 C23 4.9(4) . . . . ?
O6A Zr2 C22 C23 -50.9(3) . . . . ?
C21 Zr2 C22 C23 114.1(4) . . . . ?
C25 Zr2 C22 C23 -131.6(3) . . . . ?
C28 Zr2 C22 C23 -158.8(3) . . . . ?
C29 Zr2 C22 C23 -125.5(3) . . . . ?
C27 Zr2 C22 C23 179.6(3) . . . . ?
C24 Zr2 C22 C23 36.7(3) . . . . ?
C26 Zr2 C22 C23 -162.9(3) . . . . ?
O5B Zr2 C22 C21 -12.0(4) . . . . ?
O6B Zr2 C22 C21 -109.2(3) . . . . ?
O6A Zr2 C22 C21 -165.0(3) . . . . ?
C25 Zr2 C22 C21 114.2(3) . . . . ?
C28 Zr2 C22 C21 87.0(3) . . . . ?
C29 Zr2 C22 C21 120.4(3) . . . . ?
C27 Zr2 C22 C21 65.4(3) . . . . ?
C23 Zr2 C22 C21 -114.1(4) . . . . ?
C24 Zr2 C22 C21 -77.4(3) . . . . ?
C26 Zr2 C22 C21 83.0(3) . . . . ?
C21 C22 C23 C24 0.7(5) . . . . ?
Zr2 C22 C23 C24 -66.5(3) . . . . ?
C21 C22 C23 Zr2 67.3(3) . . . . ?
O5B Zr2 C23 C22 -98.9(3) . . . . ?
O6B Zr2 C23 C22 -176.4(3) . . . . ?
O6A Zr2 C23 C22 125.2(3) . . . . ?
C21 Zr2 C23 C22 -37.9(3) . . . . ?
C25 Zr2 C23 C22 50.1(3) . . . . ?
C28 Zr2 C23 C22 45.0(5) . . . . ?
C29 Zr2 C23 C22 72.9(4) . . . . ?
C27 Zr2 C23 C22 -0.6(4) . . . . ?
C24 Zr2 C23 C22 -115.0(4) . . . . ?
C26 Zr2 C23 C22 17.5(3) . . . . ?
O5B Zr2 C23 C24 16.1(3) . . . . ?
O6B Zr2 C23 C24 -61.4(3) . . . . ?
O6A Zr2 C23 C24 -119.8(3) . . . . ?
C22 Zr2 C23 C24 115.0(4) . . . . ?
C21 Zr2 C23 C24 77.1(3) . . . . ?
C25 Zr2 C23 C24 165.1(3) . . . . ?
C28 Zr2 C23 C24 160.0(4) . . . . ?
C29 Zr2 C23 C24 -172.1(2) . . . . ?
C27 Zr2 C23 C24 114.4(3) . . . . ?
C26 Zr2 C23 C24 132.5(3) . . . . ?
C22 C23 C24 C20 -2.0(5) . . . . ?
Zr2 C23 C24 C20 -67.7(3) . . . . ?
C22 C23 C24 Zr2 65.7(3) . . . . ?
C21 C20 C24 C23 2.6(5) . . . . ?
Zr2 C20 C24 C23 67.3(3) . . . . ?
C21 C20 C24 Zr2 -64.7(3) . . . . ?
O5B Zr2 C24 C23 -166.6(3) . . . . ?
O6B Zr2 C24 C23 120.5(3) . . . . ?
O6A Zr2 C24 C23 55.6(3) . . . . ?
C22 Zr2 C24 C23 -36.8(3) . . . . ?
C21 Zr2 C24 C23 -78.0(3) . . . . ?
C25 Zr2 C24 C23 -20.4(4) . . . . ?
C28 Zr2 C24 C23 -140.8(7) . . . . ?
C29 Zr2 C24 C23 18.3(6) . . . . ?
C27 Zr2 C24 C23 -101.2(3) . . . . ?
C26 Zr2 C24 C23 -60.9(3) . . . . ?
O5B Zr2 C24 C20 -52.1(3) . . . . ?
O6B Zr2 C24 C20 -125.1(3) . . . . ?
O6A Zr2 C24 C20 170.0(3) . . . . ?
C22 Zr2 C24 C20 77.6(3) . . . . ?
C21 Zr2 C24 C20 36.4(3) . . . . ?
C25 Zr2 C24 C20 94.0(3) . . . . ?
C28 Zr2 C24 C20 -26.3(9) . . . . ?
C29 Zr2 C24 C20 132.7(4) . . . . ?
C27 Zr2 C24 C20 13.3(4) . . . . ?
C23 Zr2 C24 C20 114.4(4) . . . . ?
C26 Zr2 C24 C20 53.6(3) . . . . ?
O5B Zr2 C25 C26 49.0(3) . . . . ?
O6B Zr2 C25 C26 142.9(3) . . . . ?
O6A Zr2 C25 C26 -168.3(3) . . . . ?
C22 Zr2 C25 C26 -76.1(3) . . . . ?
C21 Zr2 C25 C26 -46.6(3) . . . . ?
C28 Zr2 C25 C26 77.5(3) . . . . ?
C29 Zr2 C25 C26 114.6(4) . . . . ?
C27 Zr2 C25 C26 37.0(3) . . . . ?
C23 Zr2 C25 C26 -99.9(3) . . . . ?
C24 Zr2 C25 C26 -89.1(3) . . . . ?
O5B Zr2 C25 C29 -65.6(3) . . . . ?
O6B Zr2 C25 C29 28.3(3) . . . . ?
O6A Zr2 C25 C29 77.1(3) . . . . ?
C22 Zr2 C25 C29 169.4(3) . . . . ?
C21 Zr2 C25 C29 -161.1(3) . . . . ?
C28 Zr2 C25 C29 -37.0(3) . . . . ?
C27 Zr2 C25 C29 -77.6(3) . . . . ?
C23 Zr2 C25 C29 145.5(3) . . . . ?
C24 Zr2 C25 C29 156.4(3) . . . . ?
C26 Zr2 C25 C29 -114.6(4) . . . . ?
C29 C25 C26 C27 1.5(5) . . . . ?
Zr2 C25 C26 C27 -65.9(3) . . . . ?
C29 C25 C26 Zr2 67.4(3) . . . . ?
O5B Zr2 C26 C25 -140.3(3) . . . . ?
O6B Zr2 C26 C25 -64.6(4) . . . . ?
O6A Zr2 C26 C25 12.4(3) . . . . ?
C22 Zr2 C26 C25 98.7(3) . . . . ?
C21 Zr2 C26 C25 131.9(3) . . . . ?
C28 Zr2 C26 C25 -77.4(3) . . . . ?
C29 Zr2 C26 C25 -37.3(3) . . . . ?
C27 Zr2 C26 C25 -115.0(4) . . . . ?
C23 Zr2 C26 C25 89.4(3) . . . . ?
C24 Zr2 C26 C25 118.0(3) . . . . ?
O5B Zr2 C26 C27 -25.3(3) . . . . ?
O6B Zr2 C26 C27 50.5(4) . . . . ?
O6A Zr2 C26 C27 127.5(3) . . . . ?
C22 Zr2 C26 C27 -146.3(3) . . . . ?
C21 Zr2 C26 C27 -113.0(3) . . . . ?
C25 Zr2 C26 C27 115.0(4) . . . . ?
C28 Zr2 C26 C27 37.7(3) . . . . ?
C29 Zr2 C26 C27 77.8(3) . . . . ?
C23 Zr2 C26 C27 -155.6(3) . . . . ?
C24 Zr2 C26 C27 -127.0(3) . . . . ?
C25 C26 C27 C28 -1.5(5) . . . . ?
Zr2 C26 C27 C28 -67.4(3) . . . . ?
C25 C26 C27 Zr2 65.9(3) . . . . ?
O5B Zr2 C27 C26 153.9(3) . . . . ?
O6B Zr2 C27 C26 -150.7(3) . . . . ?
O6A Zr2 C27 C26 -68.8(3) . . . . ?
C22 Zr2 C27 C26 33.9(3) . . . . ?
C21 Zr2 C27 C26 63.1(3) . . . . ?
C25 Zr2 C27 C26 -36.6(3) . . . . ?
C28 Zr2 C27 C26 -113.6(4) . . . . ?
C29 Zr2 C27 C26 -77.0(3) . . . . ?
C23 Zr2 C27 C26 34.2(4) . . . . ?
C24 Zr2 C27 C26 81.2(3) . . . . ?
O5B Zr2 C27 C28 -92.5(3) . . . . ?
O6B Zr2 C27 C28 -37.1(3) . . . . ?
O6A Zr2 C27 C28 44.8(3) . . . . ?
C22 Zr2 C27 C28 147.5(3) . . . . ?
C21 Zr2 C27 C28 176.7(3) . . . . ?
C25 Zr2 C27 C28 77.0(3) . . . . ?
C29 Zr2 C27 C28 36.6(3) . . . . ?
C23 Zr2 C27 C28 147.9(3) . . . . ?
C24 Zr2 C27 C28 -165.1(3) . . . . ?
C26 Zr2 C27 C28 113.6(4) . . . . ?
C26 C27 C28 C29 1.0(5) . . . . ?
Zr2 C27 C28 C29 -66.9(3) . . . . ?
C26 C27 C28 Zr2 67.9(3) . . . . ?
O5B Zr2 C28 C29 -166.8(3) . . . . ?
O6B Zr2 C28 C29 -95.7(3) . . . . ?
O6A Zr2 C28 C29 -30.1(3) . . . . ?
C22 Zr2 C28 C29 72.4(4) . . . . ?
C21 Zr2 C28 C29 111.1(3) . . . . ?
C25 Zr2 C28 C29 37.4(3) . . . . ?
C27 Zr2 C28 C29 115.0(4) . . . . ?
C23 Zr2 C28 C29 43.7(5) . . . . ?
C24 Zr2 C28 C29 166.6(7) . . . . ?
C26 Zr2 C28 C29 77.5(3) . . . . ?
O5B Zr2 C28 C27 78.2(3) . . . . ?
O6B Zr2 C28 C27 149.3(3) . . . . ?
O6A Zr2 C28 C27 -145.1(3) . . . . ?
C22 Zr2 C28 C27 -42.6(4) . . . . ?
C21 Zr2 C28 C27 -3.9(4) . . . . ?
C25 Zr2 C28 C27 -77.6(3) . . . . ?
C29 Zr2 C28 C27 -115.0(4) . . . . ?
C23 Zr2 C28 C27 -71.3(5) . . . . ?
C24 Zr2 C28 C27 51.7(9) . . . . ?
C26 Zr2 C28 C27 -37.5(3) . . . . ?
C27 C28 C29 C25 -0.1(5) . . . . ?
Zr2 C28 C29 C25 -66.9(3) . . . . ?
C27 C28 C29 Zr2 66.8(3) . . . . ?
C26 C25 C29 C28 -0.9(5) . . . . ?
Zr2 C25 C29 C28 67.1(3) . . . . ?
C26 C25 C29 Zr2 -68.0(3) . . . . ?
O5B Zr2 C29 C28 13.4(3) . . . . ?
O6B Zr2 C29 C28 88.3(3) . . . . ?
O6A Zr2 C29 C28 149.6(3) . . . . ?
C22 Zr2 C29 C28 -125.9(3) . . . . ?
C21 Zr2 C29 C28 -90.5(3) . . . . ?
C25 Zr2 C29 C28 -114.2(4) . . . . ?
C27 Zr2 C29 C28 -37.1(3) . . . . ?
C23 Zr2 C29 C28 -159.4(3) . . . . ?
C24 Zr2 C29 C28 -171.6(4) . . . . ?
C26 Zr2 C29 C28 -77.4(3) . . . . ?
O5B Zr2 C29 C25 127.7(3) . . . . ?
O6B Zr2 C29 C25 -157.5(3) . . . . ?
O6A Zr2 C29 C25 -96.1(3) . . . . ?
C22 Zr2 C29 C25 -11.7(3) . . . . ?
C21 Zr2 C29 C25 23.7(4) . . . . ?
C28 Zr2 C29 C25 114.2(4) . . . . ?
C27 Zr2 C29 C25 77.2(3) . . . . ?
C23 Zr2 C29 C25 -45.2(3) . . . . ?
C24 Zr2 C29 C25 -57.4(5) . . . . ?
C26 Zr2 C29 C25 36.8(3) . . . . ?
C4A O1A C1A O11A 100.0(4) . . . . ?
C4A O1A C1A C2A -15.1(4) . . . . ?
O11A C1A C2A O12A -13.6(4) . . . . ?
O1A C1A C2A O12A 104.7(4) . . . . ?
O11A C1A C2A C3A -127.7(4) . . . . ?
O1A C1A C2A C3A -9.4(4) . . . . ?
O12A C2A C3A O16A 161.1(3) . . . . ?
C1A C2A C3A O16A -88.5(4) . . . . ?
O12A C2A C3A C4A -81.6(4) . . . . ?
C1A C2A C3A C4A 28.8(4) . . . . ?
C1A O1A C4A C3A 34.3(4) . . . . ?
C1A O1A C4A C5A 160.1(3) . . . . ?
O16A C3A C4A O1A 77.2(4) . . . . ?
C2A C3A C4A O1A -38.7(4) . . . . ?
O16A C3A C4A C5A -43.7(5) . . . . ?
C2A C3A C4A C5A -159.5(3) . . . . ?
O1A C4A C5A O5A -175.5(3) . . . . ?
C3A C4A C5A O5A -57.1(5) . . . . ?
O1A C4A C5A C6A 67.7(4) . . . . ?
C3A C4A C5A C6A -173.9(3) . . . . ?
O5A C5A C6A O6A 43.3(4) . . . . ?
C4A C5A C6A O6A 161.3(3) . . . . ?
C6A C5A O5A Zr1 -47.9(4) . . . . ?
C4A C5A O5A Zr1 -169.8(2) . . . . ?
O6A Zr1 O5A C5A 27.2(3) . . . . ?
O6B Zr1 O5A C5A 31.0(3) . . . . ?
C10 Zr1 O5A C5A -112.4(3) . . . . ?
C18 Zr1 O5A C5A 148.4(3) . . . . ?
C19 Zr1 O5A C5A 117.8(3) . . . . ?
C14 Zr1 O5A C5A -107.6(3) . . . . ?
C11 Zr1 O5A C5A -83.7(3) . . . . ?
C15 Zr1 O5A C5A 125.0(3) . . . . ?
C16 Zr1 O5A C5A 157.7(3) . . . . ?
C17 Zr1 O5A C5A 171.9(3) . . . . ?
C12 Zr1 O5A C5A -60.5(3) . . . . ?
C5A C6A O6A Zr1 -24.6(4) . . . . ?
C5A C6A O6A Zr2 160.9(2) . . . . ?
O5A Zr1 O6A C6A 0.9(2) . . . . ?
O6B Zr1 O6A C6A -176.3(3) . . . . ?
C10 Zr1 O6A C6A 70.0(3) . . . . ?
C18 Zr1 O6A C6A -119.3(3) . . . . ?
C19 Zr1 O6A C6A -105.8(3) . . . . ?
C14 Zr1 O6A C6A 117.5(3) . . . . ?
C11 Zr1 O6A C6A 68.0(3) . . . . ?
C15 Zr1 O6A C6A -74.2(3) . . . . ?
C16 Zr1 O6A C6A -56.2(3) . . . . ?
C17 Zr1 O6A C6A -83.2(3) . . . . ?
C12 Zr1 O6A C6A 95.2(3) . . . . ?
O5A Zr1 O6A Zr2 176.14(15) . . . . ?
O6B Zr1 O6A Zr2 -1.08(11) . . . . ?
C10 Zr1 O6A Zr2 -114.7(2) . . . . ?
C18 Zr1 O6A Zr2 55.90(19) . . . . ?
C19 Zr1 O6A Zr2 69.46(15) . . . . ?
C14 Zr1 O6A Zr2 -67.3(2) . . . . ?
C11 Zr1 O6A Zr2 -116.71(15) . . . . ?
C15 Zr1 O6A Zr2 101.06(15) . . . . ?
C16 Zr1 O6A Zr2 119.08(15) . . . . ?
C17 Zr1 O6A Zr2 92.0(2) . . . . ?
C12 Zr1 O6A Zr2 -89.53(14) . . . . ?
O5B Zr2 O6A C6A 168.6(3) . . . . ?
O6B Zr2 O6A C6A 175.7(3) . . . . ?
C22 Zr2 O6A C6A -46.2(3) . . . . ?
C21 Zr2 O6A C6A -55.6(3) . . . . ?
C25 Zr2 O6A C6A 37.3(3) . . . . ?
C28 Zr2 O6A C6A 85.1(3) . . . . ?
C29 Zr2 O6A C6A 69.3(3) . . . . ?
C27 Zr2 O6A C6A 62.6(3) . . . . ?
C23 Zr2 O6A C6A -71.5(3) . . . . ?
C24 Zr2 O6A C6A -98.4(3) . . . . ?
C26 Zr2 O6A C6A 30.7(3) . . . . ?
O5B Zr2 O6A Zr1 -6.0(2) . . . . ?
O6B Zr2 O6A Zr1 1.09(11) . . . . ?
C22 Zr2 O6A Zr1 139.23(16) . . . . ?
C21 Zr2 O6A Zr1 129.80(15) . . . . ?
C25 Zr2 O6A Zr1 -137.32(16) . . . . ?
C28 Zr2 O6A Zr1 -89.50(15) . . . . ?
C29 Zr2 O6A Zr1 -105.23(15) . . . . ?
C27 Zr2 O6A Zr1 -111.96(17) . . . . ?
C23 Zr2 O6A Zr1 113.92(16) . . . . ?
C24 Zr2 O6A Zr1 86.98(15) . . . . ?
C26 Zr2 O6A Zr1 -143.86(15) . . . . ?
O1A C1A O11A C13A -118.8(4) . . . . ?
C2A C1A O11A C13A -2.0(5) . . . . ?
C1A C2A O12A C13A 24.5(4) . . . . ?
C3A C2A O12A C13A 134.4(3) . . . . ?
C2A O12A C13A O11A -25.9(4) . . . . ?
C2A O12A C13A C15A -142.4(4) . . . . ?
C2A O12A C13A C14A 91.1(4) . . . . ?
C1A O11A C13A O12A 16.7(4) . . . . ?
C1A O11A C13A C15A 133.0(4) . . . . ?
C1A O11A C13A C14A -101.0(4) . . . . ?
C4A C3A O16A C17A 134.7(4) . . . . ?
C2A C3A O16A C17A -114.2(4) . . . . ?
C3A O16A C17A C18A 67.6(6) . . . . ?
O16A C17A C18A C23A 68.7(7) . . . . ?
O16A C17A C18A C19A -106.6(7) . . . . ?
C23A C18A C19A C20A 3.3(11) . . . . ?
C17A C18A C19A C20A 178.8(7) . . . . ?
C18A C19A C20A C21A 1.7(14) . . . . ?
C19A C20A C21A C22A -5.6(14) . . . . ?
C20A C21A C22A C23A 4.3(11) . . . . ?
C21A C22A C23A C18A 1.0(9) . . . . ?
C19A C18A C23A C22A -4.7(8) . . . . ?
C17A C18A C23A C22A 179.9(5) . . . . ?
C4B O1B C1B O11B 99.5(4) . . . . ?
C4B O1B C1B C2B -15.2(5) . . . . ?
O11B C1B C2B O12B -10.3(4) . . . . ?
O1B C1B C2B O12B 108.6(4) . . . . ?
O11B C1B C2B C3B -126.8(4) . . . . ?
O1B C1B C2B C3B -7.8(5) . . . . ?
O12B C2B C3B O16B 156.6(3) . . . . ?
C1B C2B C3B O16B -91.0(4) . . . . ?
O12B C2B C3B C4B -86.4(4) . . . . ?
C1B C2B C3B C4B 26.0(4) . . . . ?
C1B O1B C4B C5B 155.8(3) . . . . ?
C1B O1B C4B C3B 32.3(4) . . . . ?
O16B C3B C4B O1B 80.9(4) . . . . ?
C2B C3B C4B O1B -35.3(4) . . . . ?
O16B C3B C4B C5B -38.3(5) . . . . ?
C2B C3B C4B C5B -154.6(4) . . . . ?
O1B C4B C5B O5B -171.6(3) . . . . ?
C3B C4B C5B O5B -54.7(5) . . . . ?
O1B C4B C5B C6B 70.5(4) . . . . ?
C3B C4B C5B C6B -172.5(3) . . . . ?
O5B C5B C6B O6B 44.2(4) . . . . ?
C4B C5B C6B O6B 163.3(3) . . . . ?
C6B C5B O5B Zr2 -48.1(4) . . . . ?
C4B C5B O5B Zr2 -171.1(2) . . . . ?
O6B Zr2 O5B C5B 26.8(2) . . . . ?
O6A Zr2 O5B C5B 33.5(3) . . . . ?
C22 Zr2 O5B C5B -104.0(3) . . . . ?
C21 Zr2 O5B C5B -110.4(3) . . . . ?
C25 Zr2 O5B C5B 150.5(3) . . . . ?
C28 Zr2 O5B C5B 127.5(3) . . . . ?
C29 Zr2 O5B C5B 120.4(3) . . . . ?
C27 Zr2 O5B C5B 160.5(3) . . . . ?
C23 Zr2 O5B C5B -66.3(3) . . . . ?
C24 Zr2 O5B C5B -57.9(3) . . . . ?
C26 Zr2 O5B C5B 174.1(3) . . . . ?
C5B C6B O6B Zr2 -25.3(4) . . . . ?
C5B C6B O6B Zr1 163.1(2) . . . . ?
O5B Zr2 O6B C6B 1.3(2) . . . . ?
O6A Zr2 O6B C6B -173.7(3) . . . . ?
C22 Zr2 O6B C6B 120.3(3) . . . . ?
C21 Zr2 O6B C6B 74.8(3) . . . . ?
C25 Zr2 O6B C6B -118.6(3) . . . . ?
C28 Zr2 O6B C6B -72.2(3) . . . . ?
C29 Zr2 O6B C6B -103.9(3) . . . . ?
C27 Zr2 O6B C6B -53.6(3) . . . . ?
C23 Zr2 O6B C6B 122.9(3) . . . . ?
C24 Zr2 O6B C6B 95.6(3) . . . . ?
C26 Zr2 O6B C6B -82.4(3) . . . . ?
O5B Zr2 O6B Zr1 173.98(14) . . . . ?
O6A Zr2 O6B Zr1 -1.09(11) . . . . ?
C22 Zr2 O6B Zr1 -67.1(2) . . . . ?
C21 Zr2 O6B Zr1 -112.60(19) . . . . ?
C25 Zr2 O6B Zr1 54.06(19) . . . . ?
C28 Zr2 O6B Zr1 100.41(15) . . . . ?
C29 Zr2 O6B Zr1 68.71(15) . . . . ?
C27 Zr2 O6B Zr1 119.09(15) . . . . ?
C23 Zr2 O6B Zr1 -64.45(15) . . . . ?
C24 Zr2 O6B Zr1 -91.80(14) . . . . ?
C26 Zr2 O6B Zr1 90.2(3) . . . . ?
O5A Zr1 O6B C6B 168.7(3) . . . . ?
O6A Zr1 O6B C6B 172.7(3) . . . . ?
C10 Zr1 O6B C6B -57.3(3) . . . . ?
C18 Zr1 O6B C6B 36.8(3) . . . . ?
C19 Zr1 O6B C6B 69.0(3) . . . . ?
C14 Zr1 O6B C6B -46.2(3) . . . . ?
C11 Zr1 O6B C6B -94.6(3) . . . . ?
C15 Zr1 O6B C6B 84.7(3) . . . . ?
C16 Zr1 O6B C6B 62.6(3) . . . . ?
C17 Zr1 O6B C6B 30.6(3) . . . . ?
C12 Zr1 O6B C6B -97.7(3) . . . . ?
O5A Zr1 O6B Zr2 -2.9(2) . . . . ?
O6A Zr1 O6B Zr2 1.09(11) . . . . ?
C10 Zr1 O6B Zr2 131.16(15) . . . . ?
C18 Zr1 O6B Zr2 -134.82(15) . . . . ?
C19 Zr1 O6B Zr2 -102.60(15) . . . . ?
C14 Zr1 O6B Zr2 142.24(14) . . . . ?
C11 Zr1 O6B Zr2 93.83(16) . . . . ?
C15 Zr1 O6B Zr2 -86.85(15) . . . . ?
C16 Zr1 O6B Zr2 -108.99(16) . . . . ?
C17 Zr1 O6B Zr2 -140.95(14) . . . . ?
C12 Zr1 O6B Zr2 90.76(14) . . . . ?
O1B C1B O11B C13B -125.0(4) . . . . ?
C2B C1B O11B C13B -8.6(5) . . . . ?
C1B C2B O12B C13B 25.2(4) . . . . ?
C3B C2B O12B C13B 137.6(4) . . . . ?
C1B O11B C13B O12B 24.1(5) . . . . ?
C1B O11B C13B C14B 140.3(4) . . . . ?
C1B O11B C13B C15B -94.5(4) . . . . ?
C2B O12B C13B O11B -30.7(4) . . . . ?
C2B O12B C13B C14B -147.9(4) . . . . ?
C2B O12B C13B C15B 87.9(4) . . . . ?
C4B C3B O16B C17B 139.9(4) . . . . ?
C2B C3B O16B C17B -108.9(4) . . . . ?
C3B O16B C17B C18B 161.9(3) . . . . ?
O16B C17B C18B C19B 5.9(5) . . . . ?
O16B C17B C18B C23B -170.7(3) . . . . ?
C23B C18B C19B C20B 0.0 . . . . ?
C17B C18B C19B C20B -176.6(4) . . . . ?
C18B C19B C20B C21B 0.0 . . . . ?
C19B C20B C21B C22B 0.0 . . . . ?
C20B C21B C22B C23B 0.0 . . . . ?
C21B C22B C23B C18B 0.0 . . . . ?
C19B C18B C23B C22B 0.0 . . . . ?
C17B C18B C23B C22B 176.6(4) . . . . ?
C106 C101 C102 C103 -2.6(15) . . . . ?
C101 C102 C103 C104 -2.8(16) . . . . ?
C102 C103 C104 C105 4.9(15) . . . . ?
C103 C104 C105 C106 -1.7(16) . . . . ?
C104 C105 C106 C101 -4.0(15) . . . . ?
C104 C105 C106 C107 178.7(11) . . . . ?
C102 C101 C106 C105 5.9(13) . . . . ?
C102 C101 C106 C107 -176.2(9) . . . . ?
