#------------------------------------------------------------------------------
#$Date: 2020-06-28 01:22:21 +0300 (Sun, 28 Jun 2020) $
#$Revision: 253524 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/36/4003606.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_4003606
loop_
_publ_author_name
'Gosselin, Eric J.'
'Decker, Gerald E.'
'McNichols, Brett W.'
'Baumann, James E.'
'Yap, Glenn P. A.'
'Sellinger, Alan'
'Bloch, Eric D.'
_publ_section_title
;
 Ligand-Based Phase Control in Porous Zirconium Coordination Cages
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.0c01965
_journal_year                    2020
_chemical_formula_moiety         'C132 H108 O40 Zr12, 6(Cl)'
_chemical_formula_sum            'C132 H108 Cl6 O40 Zr12'
_chemical_formula_weight         3641.52
_space_group_crystal_system      tetragonal
_space_group_IT_number           140
_space_group_name_Hall           '-I 4 2c'
_space_group_name_H-M_alt        'I 4/m c m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   36.739(2)
_cell_length_b                   36.739(2)
_cell_length_c                   73.888(5)
_cell_measurement_reflns_used    9112
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      50.45
_cell_measurement_theta_min      2.41
_cell_volume                     99731(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker AXS APEX diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0855
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       73
_diffrn_reflns_limit_l_min       -73
_diffrn_reflns_number            188968
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        50.520
_diffrn_reflns_theta_max         50.520
_diffrn_reflns_theta_min         1.196
_exptl_absorpt_coefficient_mu    4.895
_exptl_absorpt_correction_T_max  0.7500
_exptl_absorpt_correction_T_min  0.6077
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.970
_exptl_crystal_description       block
_exptl_crystal_F_000             28832
_exptl_crystal_size_max          0.193
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.096
_refine_diff_density_max         0.910
_refine_diff_density_min         -0.904
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     874
_refine_ls_number_reflns         13614
_refine_ls_number_restraints     2474
_refine_ls_restrained_S_all      0.966
_refine_ls_R_factor_all          0.1265
_refine_ls_R_factor_gt           0.1039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1558P)²+3063.7976P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2840
_refine_ls_wR_factor_ref         0.3133
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10630
_reflns_number_total             13614
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cm0c01965_si_004.cif
_cod_data_source_block           eric311_sq
_cod_original_cell_volume        99732(14)
_cod_database_code               4003606
_shelx_shelxl_version_number     2018/3
_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. 
;
_shelx_estimated_absorpt_t_min   0.452
_shelx_estimated_absorpt_t_max   0.651
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x, y, -z+1/2'
'x, -y, -z+1/2'
'y, x, -z+1/2'
'-y, -x, -z+1/2'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1'
'x+1/2, -y+1/2, -z+1'
'y+1/2, x+1/2, -z+1'
'-y+1/2, -x+1/2, -z+1'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'x, -y, z-1/2'
'-x, y, z-1/2'
'-y, -x, z-1/2'
'y, x, z-1/2'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-y+1/2, -x+1/2, z'
'y+1/2, x+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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.30494(4) 0.58500(4) 0.55781(2) 0.0714(4) Uani 1 1 d . . . . .
Zr2 Zr 0.37180(4) 0.59333(4) 0.58807(2) 0.0723(4) Uani 1 1 d . . . . .
Zr3 Zr 0.36363(4) 0.65395(4) 0.55477(2) 0.0690(4) Uani 1 1 d . . . . .
Zr4 Zr 0.37659(4) 0.87659(4) 0.65807(2) 0.0667(5) Uani 1 2 d S T P E .
Zr5 Zr 0.31391(3) 0.87822(4) 0.69074(2) 0.0655(4) Uani 1 1 d . . . . .
Zr6 Zr 0.16405(4) 0.59983(4) 0.69866(2) 0.0673(4) Uani 1 1 d . . . . .
Zr7 Zr 0.09830(4) 0.59830(4) 0.66750(2) 0.0681(5) Uani 1 2 d S T P F .
Cl1A Cl 0.4819(2) 0.6176(3) 0.55882(15) 0.152(3) Uani 0.619(8) 1 d . . P A 1
Cl2A Cl 0.3801(4) 0.8801(4) 0.74388(15) 0.137(4) Uani 0.555(10) 2 d S TU P B 1
Cl3A Cl 0.1185(3) 0.4845(2) 0.69114(17) 0.135(3) Uani 0.531(7) 1 d . U P C 1
Cl4A Cl 0.3514(6) 0.5934(5) 0.500000 0.139(4) Uani 0.536(11) 2 d S TU P D 1
Cl1B Cl 0.4754(4) 0.6544(6) 0.5797(3) 0.152(3) Uani 0.381(8) 1 d . . P A 2
Cl2B Cl 0.3456(5) 0.8456(5) 0.7486(2) 0.137(4) Uani 0.445(10) 2 d S TU P B 2
Cl3B Cl 0.1549(4) 0.4928(3) 0.67255(19) 0.135(3) Uani 0.469(7) 1 d . U P C 2
Cl4B Cl 0.3181(6) 0.6231(6) 0.500000 0.139(4) Uani 0.464(11) 2 d S TU P D 2
O1 O 0.3346(2) 0.6222(2) 0.57249(12) 0.063(2) Uani 1 1 d . . . . .
O2 O 0.3482(3) 0.5550(3) 0.57014(13) 0.072(2) Uani 1 1 d . . . . .
H2O H 0.355163 0.530444 0.568075 0.086 Uiso 1 1 calc R U . . .
O3 O 0.4025(3) 0.6194(3) 0.56721(13) 0.074(2) Uani 1 1 d . . . . .
H3O H 0.427474 0.616257 0.564234 0.088 Uiso 1 1 calc R U . . .
O4 O 0.3404(3) 0.6110(2) 0.53954(13) 0.073(2) Uani 1 1 d . . . . .
H4O H 0.344903 0.604818 0.527260 0.088 Uiso 1 1 calc R U . . .
O5 O 0.2772(3) 0.5817(3) 0.58446(16) 0.090(3) Uani 1 1 d . U . . .
O6 O 0.3215(4) 0.5857(3) 0.60398(15) 0.096(3) Uani 1 1 d . U . . .
O7 O 0.1489(3) 0.5913(3) 0.65242(14) 0.093(3) Uani 1 1 d . U . . .
O8 O 0.1925(3) 0.5929(3) 0.67270(17) 0.090(3) Uani 1 1 d . U . . .
O9 O 0.2701(3) 0.6338(3) 0.55454(15) 0.088(3) Uani 1 1 d . U . . .
O10 O 0.3093(3) 0.6791(3) 0.55262(14) 0.085(3) Uani 1 1 d . U . . .
O11 O 0.3683(3) 0.6872(3) 0.57942(15) 0.081(3) Uani 1 1 d . U . . .
O12 O 0.3742(3) 0.6468(3) 0.60163(13) 0.086(3) Uani 1 1 d . U . . .
O13 O 0.3805(3) 0.8244(3) 0.64358(13) 0.080(3) Uani 1 1 d . U . . .
O14 O 0.3819(3) 0.7828(3) 0.66489(15) 0.083(3) Uani 1 1 d . U . . .
O15 O 0.3435(2) 0.8435(2) 0.67438(16) 0.055(3) Uani 1 2 d S T P E .
O16 O 0.3523(3) 0.9118(3) 0.67730(13) 0.070(2) Uani 1 1 d . . . . .
H16O H 0.357419 0.936769 0.679419 0.084 Uiso 1 1 calc R U . E .
O17 O 0.3543(3) 0.8543(3) 0.70773(17) 0.073(3) Uani 1 2 d S T P E .
H17O H 0.360188 0.860187 0.719901 0.088 Uiso 1 2 calc R U P . .
O18 O 0.2845(3) 0.8264(3) 0.69427(15) 0.087(3) Uani 1 1 d . U . . .
O19 O 0.1942(3) 0.6509(3) 0.70000(17) 0.099(3) Uani 1 1 d . U . . .
O20 O 0.1326(2) 0.6326(2) 0.68235(17) 0.064(3) Uani 1 2 d S T P F .
O21 O 0.1250(2) 0.5653(2) 0.68686(12) 0.065(2) Uani 1 1 d . . . . .
H21O H 0.120402 0.540442 0.689600 0.078 Uiso 1 1 calc R U . J .
O22 O 0.1258(2) 0.6258(2) 0.71576(17) 0.065(3) Uani 1 2 d S T P . .
H22O H 0.121253 0.621251 0.728219 0.078 Uiso 1 2 calc R U P . .
C1 C 0.2987(4) 0.5235(4) 0.5427(2) 0.124(5) Uani 1 1 d G U . . .
H1 H 0.318224 0.506807 0.544165 0.149 Uiso 1 1 calc R U . . .
C2 C 0.2950(4) 0.5493(4) 0.52853(18) 0.131(5) Uani 1 1 d G U . . .
H2 H 0.311492 0.552845 0.518797 0.158 Uiso 1 1 calc R U . . .
C3 C 0.2621(5) 0.5689(3) 0.5314(2) 0.132(5) Uani 1 1 d G U . . .
H3 H 0.252856 0.587794 0.523967 0.159 Uiso 1 1 calc R U . . .
C4 C 0.2456(3) 0.5552(4) 0.5474(2) 0.132(5) Uani 1 1 d G U . . .
H4 H 0.223349 0.563356 0.552530 0.158 Uiso 1 1 calc R U . . .
C5 C 0.2682(5) 0.5272(4) 0.55440(18) 0.123(5) Uani 1 1 d G U . . .
H5 H 0.263749 0.513303 0.565013 0.148 Uiso 1 1 calc R U . . .
C6 C 0.3890(4) 0.5419(4) 0.6098(2) 0.126(5) Uani 1 1 d G U . . .
H6 H 0.370467 0.526330 0.614284 0.152 Uiso 1 1 calc R U . . .
C7 C 0.4009(4) 0.5748(5) 0.61798(17) 0.128(5) Uani 1 1 d G U . . .
H7 H 0.391746 0.585114 0.628860 0.153 Uiso 1 1 calc R U . . .
C8 C 0.4290(4) 0.5897(3) 0.6070(2) 0.128(5) Uani 1 1 d G U . . .
H8 H 0.441886 0.611655 0.609288 0.154 Uiso 1 1 calc R U . . .
C9 C 0.4344(4) 0.5660(5) 0.59210(19) 0.126(5) Uani 1 1 d G U . . .
H9 H 0.451595 0.569273 0.582617 0.152 Uiso 1 1 calc R U . . .
C10 C 0.4097(5) 0.5365(4) 0.5938(2) 0.129(5) Uani 1 1 d G U . . .
H10 H 0.407455 0.516539 0.585705 0.155 Uiso 1 1 calc R U . . .
C11 C 0.4232(3) 0.6673(4) 0.5372(2) 0.118(5) Uani 1 1 d G U . . .
H11 H 0.443752 0.651899 0.538878 0.142 Uiso 1 1 calc R U . . .
C12 C 0.4148(4) 0.6988(4) 0.54755(16) 0.118(5) Uani 1 1 d G U . . .
H12 H 0.428713 0.708133 0.557345 0.142 Uiso 1 1 calc R U . . .
C13 C 0.3820(4) 0.7138(3) 0.54068(19) 0.113(4) Uani 1 1 d G U . . .
H13 H 0.370072 0.734955 0.545069 0.135 Uiso 1 1 calc R U . . .
C14 C 0.3701(3) 0.6916(4) 0.52610(18) 0.113(4) Uani 1 1 d G U . . .
H14 H 0.348870 0.695299 0.519015 0.135 Uiso 1 1 calc R U . . .
C15 C 0.3956(4) 0.6628(4) 0.52395(17) 0.112(4) Uani 1 1 d G U . . .
H15 H 0.394406 0.643967 0.515189 0.134 Uiso 1 1 calc R U . . .
C16 C 0.4317(5) 0.9174(5) 0.6532(2) 0.076(6) Uani 0.5 1 d G U P E -1
H16 H 0.446734 0.922373 0.663400 0.091 Uiso 0.5 1 calc R U P E -1
C17 C 0.4369(6) 0.8890(7) 0.6405(3) 0.081(6) Uani 0.5 1 d G U P E -1
H17 H 0.456040 0.871542 0.640629 0.097 Uiso 0.5 1 calc R U P E -1
C18 C 0.4086(5) 0.8911(5) 0.6275(3) 0.079(6) Uani 0.5 1 d G U P E -1
H18 H 0.405367 0.875393 0.617387 0.095 Uiso 0.5 1 calc R U P E -1
C19 C 0.3858(5) 0.9209(7) 0.6322(3) 0.086(6) Uani 0.5 1 d G U P E -1
H19 H 0.364743 0.928606 0.625793 0.103 Uiso 0.5 1 calc R U P E -1
C20 C 0.4001(6) 0.9372(6) 0.6481(3) 0.084(6) Uani 0.5 1 d G U P E -1
H20 H 0.390309 0.957642 0.654230 0.100 Uiso 0.5 1 calc R U P E -1
C21 C 0.3058(4) 0.9144(5) 0.7189(2) 0.139(6) Uani 1 1 d G U . . .
H21 H 0.325679 0.914509 0.727195 0.167 Uiso 1 1 calc R U . . .
C22 C 0.2767(6) 0.8890(4) 0.7188(2) 0.145(6) Uani 1 1 d G U . . .
H22 H 0.273624 0.869150 0.726852 0.174 Uiso 1 1 calc R U . . .
C23 C 0.2530(4) 0.8985(5) 0.7043(3) 0.145(6) Uani 1 1 d G U . . .
H23 H 0.231228 0.886111 0.701099 0.174 Uiso 1 1 calc R U . . .
C24 C 0.2674(5) 0.9298(5) 0.69562(18) 0.141(6) Uani 1 1 d G U . . .
H24 H 0.257081 0.941952 0.685525 0.170 Uiso 1 1 calc R U . . .
C25 C 0.3001(5) 0.9396(4) 0.7047(2) 0.136(5) Uani 1 1 d G U . . .
H25 H 0.315455 0.959503 0.701653 0.164 Uiso 1 1 calc R U . . .
C26 C 0.2067(4) 0.5458(4) 0.70348(16) 0.112(4) Uani 1 1 d G U . . .
H26 H 0.212983 0.530944 0.693437 0.135 Uiso 1 1 calc R U . . .
C27 C 0.1767(3) 0.5404(3) 0.71530(19) 0.101(4) Uani 1 1 d G U . . .
H27 H 0.159396 0.521254 0.714545 0.121 Uiso 1 1 calc R U . . .
C28 C 0.1772(4) 0.5686(4) 0.72844(15) 0.106(4) Uani 1 1 d G U . . .
H28 H 0.160186 0.571642 0.738016 0.127 Uiso 1 1 calc R U . . .
C29 C 0.2074(4) 0.5915(3) 0.72474(19) 0.116(5) Uani 1 1 d G U . . .
H29 H 0.214261 0.612473 0.731413 0.140 Uiso 1 1 calc R U . . .
C30 C 0.2257(3) 0.5774(4) 0.7093(2) 0.116(4) Uani 1 1 d G U . . .
H30 H 0.246892 0.587321 0.703862 0.139 Uiso 1 1 calc R U . . .
C31 C 0.0687(11) 0.5751(10) 0.6380(3) 0.116(7) Uani 0.5 1 d G U P F -1
H31 H 0.074878 0.586812 0.626941 0.140 Uiso 0.5 1 calc R U P F -1
C32 C 0.0866(13) 0.5445(15) 0.6456(5) 0.116(7) Uani 0.5 1 d G U P F -1
H32 H 0.106870 0.532093 0.640558 0.139 Uiso 0.5 1 calc R U P F -1
C33 C 0.0688(12) 0.5357(11) 0.6621(4) 0.112(7) Uani 0.5 1 d G U P F -1
H33 H 0.075179 0.516311 0.670035 0.135 Uiso 0.5 1 calc R U P F -1
C34 C 0.0400(10) 0.5608(12) 0.6647(4) 0.110(8) Uani 0.5 1 d G U P F -1
H34 H 0.023601 0.561276 0.674635 0.132 Uiso 0.5 1 calc R U P F -1
C35 C 0.0399(14) 0.5852(13) 0.6498(5) 0.108(8) Uani 0.5 1 d G U P F -1
H35 H 0.023416 0.604848 0.648001 0.130 Uiso 0.5 1 calc R U P F -1
C36 C 0.3703(5) 0.6784(5) 0.5953(3) 0.084(4) Uani 1 1 d . U . G -1
C37A C 0.3642(6) 0.7057(4) 0.6104(3) 0.101(3) Uani 0.5 1 d G U P G -1
C38A C 0.3893(5) 0.7036(5) 0.6245(3) 0.103(4) Uani 0.5 1 d G U P G -1
H38A H 0.405249 0.683378 0.625319 0.124 Uiso 0.5 1 calc R U P G -1
C39A C 0.3909(5) 0.7312(6) 0.6373(2) 0.106(4) Uani 0.5 1 d G U P G -1
H39A H 0.408026 0.729826 0.646945 0.128 Uiso 0.5 1 calc R U P G -1
C40A C 0.3675(6) 0.7609(5) 0.6361(2) 0.102(3) Uani 0.5 1 d G U P G -1
C41A C 0.3425(4) 0.7629(4) 0.62204(19) 0.113(3) Uani 0.5 1 d G U P G -1
C42A C 0.3408(4) 0.7353(4) 0.60920(19) 0.110(3) Uani 0.5 1 d G U P G -1
C43A C 0.3158(6) 0.7374(5) 0.5951(2) 0.124(5) Uani 0.5 1 d G U P G -1
H43A H 0.314677 0.718511 0.586349 0.149 Uiso 0.5 1 calc R U P G -1
C44A C 0.2924(5) 0.7670(6) 0.5939(3) 0.131(5) Uani 0.5 1 d G U P G -1
H44A H 0.275306 0.768406 0.584293 0.157 Uiso 0.5 1 calc R U P G -1
C45A C 0.2941(5) 0.7946(5) 0.6068(3) 0.140(5) Uani 0.5 1 d G U P G -1
H45A H 0.278083 0.814854 0.605918 0.168 Uiso 0.5 1 calc R U P G -1
C46A C 0.3191(6) 0.7926(4) 0.6208(3) 0.126(5) Uani 0.5 1 d G U P G -1
H46A H 0.320231 0.811408 0.629600 0.151 Uiso 0.5 1 calc R U P G -1
C37B C 0.3677(6) 0.7066(5) 0.6102(2) 0.101(3) Uani 0.5 1 d G U P G -2
C38B C 0.3883(6) 0.7377(6) 0.6071(2) 0.103(4) Uani 0.5 1 d G U P G -2
H38B H 0.401572 0.740108 0.596126 0.124 Uiso 0.5 1 calc R U P G -2
C39B C 0.3894(6) 0.7652(5) 0.6200(3) 0.106(4) Uani 0.5 1 d G U P G -2
H39B H 0.403520 0.786429 0.617841 0.128 Uiso 0.5 1 calc R U P G -2
C40B C 0.3700(6) 0.7616(4) 0.6360(2) 0.102(3) Uani 0.5 1 d G U P G -2
C41B C 0.3494(4) 0.7305(4) 0.63917(19) 0.113(3) Uani 0.5 1 d G U P G -2
C42B C 0.3482(4) 0.7030(4) 0.6263(2) 0.110(3) Uani 0.5 1 d G U P G -2
C43B C 0.3277(6) 0.6719(4) 0.6294(3) 0.124(5) Uani 0.5 1 d G U P G -2
H43B H 0.326861 0.653065 0.620595 0.149 Uiso 0.5 1 calc R U P G -2
C44B C 0.3082(6) 0.6683(6) 0.6455(3) 0.131(5) Uani 0.5 1 d G U P G -2
H44B H 0.294134 0.647029 0.647598 0.157 Uiso 0.5 1 calc R U P G -2
C45B C 0.3094(6) 0.6958(6) 0.6584(3) 0.140(5) Uani 0.5 1 d G U P G -2
H45B H 0.296081 0.693350 0.669313 0.168 Uiso 0.5 1 calc R U P G -2
C46B C 0.3300(6) 0.7269(6) 0.6552(2) 0.126(5) Uani 0.5 1 d G U P G -2
H46B H 0.330755 0.745707 0.664025 0.151 Uiso 0.5 1 calc R U P G -2
C47 C 0.3788(5) 0.7922(5) 0.6488(2) 0.083(4) Uani 1 1 d . U . . .
C48 C 0.2772(5) 0.6666(5) 0.5545(3) 0.093(4) Uani 1 1 d . U . . .
C49 C 0.2475(6) 0.6943(10) 0.55372(19) 0.134(7) Uani 0.5 1 d G U P H -1
C50 C 0.2524(9) 0.7304(11) 0.5588(3) 0.154(8) Uani 0.5 1 d G U P H -1
H50 H 0.275479 0.738397 0.563013 0.185 Uiso 0.5 1 calc R U P H -1
C51 C 0.2235(11) 0.7547(8) 0.5578(3) 0.162(9) Uani 0.5 1 d G U P H -1
H51 H 0.226876 0.779406 0.561245 0.194 Uiso 0.5 1 calc R U P H -1
C52 C 0.1897(10) 0.7430(6) 0.5516(3) 0.164(9) Uani 0.5 1 d G U P H -1
C53 C 0.1848(7) 0.7069(6) 0.5465(2) 0.189(8) Uani 0.5 1 d G U P H -1
C54 C 0.2137(6) 0.6826(7) 0.54757(18) 0.182(8) Uani 0.5 1 d G U P H -1
C55 C 0.2088(7) 0.6465(7) 0.5425(3) 0.211(10) Uani 0.5 1 d G U P H -1
H55 H 0.228525 0.629830 0.543196 0.254 Uiso 0.5 1 calc R U P H -1
C56 C 0.1750(8) 0.6347(6) 0.5363(4) 0.223(11) Uani 0.5 1 d G U P H -1
H56 H 0.171658 0.610086 0.532850 0.268 Uiso 0.5 1 calc R U P H -1
C57 C 0.1461(7) 0.6591(8) 0.5353(4) 0.221(11) Uani 0.5 1 d G U P H -1
H57 H 0.123054 0.651093 0.531081 0.265 Uiso 0.5 1 calc R U P H -1
C58 C 0.1510(6) 0.6952(7) 0.5404(3) 0.210(10) Uani 0.5 1 d G U P H -1
H58 H 0.131317 0.711845 0.539659 0.251 Uiso 0.5 1 calc R U P H -1
C59 C 0.2954(8) 0.7936(9) 0.6931(3) 0.092(6) Uani 0.5 1 d D U P I -1
C60 C 0.2660(4) 0.7650(5) 0.6934(2) 0.109(6) Uani 0.5 1 d DG U P I -1
C61 C 0.2678(4) 0.7382(6) 0.7066(2) 0.114(7) Uani 0.5 1 d DG U P I -1
H61 H 0.287190 0.738279 0.715170 0.137 Uiso 0.5 1 calc R U P I -1
C62 C 0.2414(5) 0.7112(5) 0.7074(2) 0.115(7) Uani 0.5 1 d DG U P I -1
H62 H 0.242617 0.692858 0.716473 0.138 Uiso 0.5 1 calc R U P I -1
C63 C 0.2130(5) 0.7110(5) 0.6950(2) 0.109(6) Uani 0.5 1 d DG U P I -1
C64 C 0.2112(4) 0.7378(4) 0.6817(2) 0.130(7) Uani 0.5 1 d DG U P I -1
C65 C 0.2377(4) 0.7648(4) 0.68093(18) 0.130(7) Uani 0.5 1 d DG U P I -1
C66 C 0.2358(6) 0.7916(5) 0.6677(2) 0.141(8) Uani 0.5 1 d G U P I -1
H66 H 0.253900 0.810034 0.667160 0.169 Uiso 0.5 1 calc R U P I -1
C67 C 0.2075(6) 0.7914(6) 0.6552(3) 0.139(9) Uani 0.5 1 d G U P I -1
H67 H 0.206214 0.809739 0.646166 0.167 Uiso 0.5 1 calc R U P I -1
C68 C 0.1810(5) 0.7644(7) 0.6560(3) 0.145(9) Uani 0.5 1 d G U P I -1
H68 H 0.161641 0.764319 0.647468 0.175 Uiso 0.5 1 calc R U P I -1
C69 C 0.1828(5) 0.7376(6) 0.6692(3) 0.149(9) Uani 0.5 1 d G U P I -1
H69 H 0.164753 0.719193 0.669764 0.179 Uiso 0.5 1 calc R U P I -1
C70 C 0.1825(10) 0.6841(11) 0.6974(4) 0.104(6) Uani 0.5 1 d D U P I -1
C71 C 0.2880(5) 0.5853(7) 0.5998(3) 0.117(5) Uani 1 1 d D U . J -1
C72 C 0.2598(3) 0.5844(6) 0.61453(16) 0.184(6) Uani 1 1 d G U . J -1
C73 C 0.2702(3) 0.5923(6) 0.63219(18) 0.218(8) Uani 1 1 d DG U . J -1
H73 H 0.295124 0.596304 0.634964 0.262 Uiso 1 1 calc R U . J -1
C74 C 0.2441(4) 0.5941(6) 0.64579(15) 0.217(8) Uani 1 1 d DG U . J -1
H74 H 0.251249 0.599496 0.657867 0.261 Uiso 1 1 calc R U . J -1
C75 C 0.2077(3) 0.5882(6) 0.64173(15) 0.179(6) Uani 1 1 d G U . J -1
C76 C 0.1973(3) 0.5804(4) 0.62407(16) 0.239(7) Uani 1 1 d DG U . J -1
C77 C 0.2233(3) 0.5785(4) 0.61047(14) 0.240(7) Uani 1 1 d DG U . J -1
C78 C 0.2129(5) 0.5707(6) 0.59280(15) 0.293(9) Uani 1 1 d G U . J -1
H78 H 0.230750 0.569373 0.583505 0.352 Uiso 1 1 calc R U . J -1
C79 C 0.1765(5) 0.5647(7) 0.5887(2) 0.319(10) Uani 1 1 d G U . J -1
H79 H 0.169365 0.559391 0.576670 0.383 Uiso 1 1 calc R U . J -1
C80 C 0.1504(4) 0.5666(7) 0.6023(2) 0.314(10) Uani 1 1 d G U . J -1
H80 H 0.125490 0.562583 0.599572 0.377 Uiso 1 1 calc R U . J -1
C81 C 0.1608(3) 0.5745(6) 0.6200(2) 0.290(9) Uani 1 1 d G U . J -1
H81 H 0.142998 0.575757 0.629308 0.348 Uiso 1 1 calc R U . J -1
C82 C 0.1805(5) 0.5924(6) 0.6565(2) 0.108(5) Uani 1 1 d D U . J -1
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'
Cl Cl 0.3639 0.7018 '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
_geom_angle_publ_flag
O1 Zr1 O4 73.1(4) . . ?
O1 Zr1 O2 74.0(4) . . ?
O4 Zr1 O2 92.7(4) . . ?
O1 Zr1 O9 80.0(4) . . ?
O4 Zr1 O9 85.5(4) . . ?
O2 Zr1 O9 153.3(4) . . ?
O1 Zr1 O5 79.1(4) . . ?
O4 Zr1 O5 151.4(4) . . ?
O2 Zr1 O5 86.3(4) . . ?
O9 Zr1 O5 82.9(4) . . ?
O1 Zr1 C5 153.3(4) . . ?
O4 Zr1 C5 130.3(4) . . ?
O2 Zr1 C5 90.3(5) . . ?
O9 Zr1 C5 111.1(5) . . ?
O5 Zr1 C5 78.3(5) . . ?
O1 Zr1 C1 150.9(4) . . ?
O4 Zr1 C1 100.3(5) . . ?
O2 Zr1 C1 78.1(4) . . ?
O9 Zr1 C1 128.5(4) . . ?
O5 Zr1 C1 107.5(5) . . ?
C5 Zr1 C1 32.62(14) . . ?
O1 Zr1 C4 153.4(4) . . ?
O4 Zr1 C4 121.9(5) . . ?
O2 Zr1 C4 122.8(5) . . ?
O9 Zr1 C4 79.7(5) . . ?
O5 Zr1 C4 81.5(5) . . ?
C5 Zr1 C4 32.42(15) . . ?
C1 Zr1 C4 53.72(17) . . ?
O1 Zr1 C2 149.7(4) . . ?
O4 Zr1 C2 77.2(4) . . ?
O2 Zr1 C2 101.7(5) . . ?
O9 Zr1 C2 103.9(5) . . ?
O5 Zr1 C2 131.0(4) . . ?
C5 Zr1 C2 53.72(16) . . ?
C1 Zr1 C2 32.43(14) . . ?
C4 Zr1 C2 53.40(17) . . ?
O1 Zr1 C3 151.2(4) . . ?
O4 Zr1 C3 89.8(5) . . ?
O2 Zr1 C3 131.2(4) . . ?
O9 Zr1 C3 75.5(4) . . ?
O5 Zr1 C3 112.3(5) . . ?
C5 Zr1 C3 53.51(18) . . ?
C1 Zr1 C3 53.52(17) . . ?
C4 Zr1 C3 32.13(15) . . ?
C2 Zr1 C3 32.13(14) . . ?
O1 Zr1 Zr3 35.7(3) . . ?
O4 Zr1 Zr3 38.0(2) . . ?
O2 Zr1 Zr3 86.5(3) . . ?
O9 Zr1 Zr3 75.6(3) . . ?
O5 Zr1 Zr3 113.5(3) . . ?
C5 Zr1 Zr3 167.5(4) . . ?
C1 Zr1 Zr3 135.0(4) . . ?
C4 Zr1 Zr3 148.9(4) . . ?
C2 Zr1 Zr3 115.2(3) . . ?
C3 Zr1 Zr3 121.3(3) . . ?
O1 Zr1 Zr2 36.4(3) . . ?
O4 Zr1 Zr2 86.1(3) . . ?
O2 Zr1 Zr2 38.2(3) . . ?
O9 Zr1 Zr2 115.1(3) . . ?
O5 Zr1 Zr2 75.4(3) . . ?
C5 Zr1 Zr2 122.5(3) . . ?
C1 Zr1 Zr2 116.4(3) . . ?
C4 Zr1 Zr2 150.3(4) . . ?
C2 Zr1 Zr2 136.1(4) . . ?
C3 Zr1 Zr2 168.2(4) . . ?
Zr3 Zr1 Zr2 59.95(4) . . ?
O1 Zr2 O2 74.0(4) . . ?
O1 Zr2 O3 73.7(4) . . ?
O2 Zr2 O3 93.6(4) . . ?
O1 Zr2 O12 79.9(4) . . ?
O2 Zr2 O12 153.1(4) . . ?
O3 Zr2 O12 84.7(4) . . ?
O1 Zr2 O6 79.0(4) . . ?
O2 Zr2 O6 84.6(4) . . ?
O3 Zr2 O6 152.0(4) . . ?
O12 Zr2 O6 84.5(4) . . ?
O1 Zr2 C9 150.1(4) . . ?
O2 Zr2 C9 100.5(5) . . ?
O3 Zr2 C9 77.4(4) . . ?
O12 Zr2 C9 105.3(5) . . ?
O6 Zr2 C9 130.4(4) . . ?
O1 Zr2 C8 151.7(4) . . ?
O2 Zr2 C8 130.6(4) . . ?
O3 Zr2 C8 89.1(5) . . ?
O12 Zr2 C8 76.2(4) . . ?
O6 Zr2 C8 113.2(5) . . ?
C9 Zr2 C8 32.61(15) . . ?
O1 Zr2 C10 150.6(4) . . ?
O2 Zr2 C10 77.5(4) . . ?
O3 Zr2 C10 101.5(5) . . ?
O12 Zr2 C10 129.2(4) . . ?
O6 Zr2 C10 105.4(5) . . ?
C9 Zr2 C10 32.49(15) . . ?
C8 Zr2 C10 53.82(17) . . ?
O1 Zr2 C7 153.2(4) . . ?
O2 Zr2 C7 122.5(5) . . ?
O3 Zr2 C7 121.6(5) . . ?
O12 Zr2 C7 80.0(5) . . ?
O6 Zr2 C7 81.7(5) . . ?
C9 Zr2 C7 53.81(17) . . ?
C8 Zr2 C7 32.48(15) . . ?
C10 Zr2 C7 53.60(17) . . ?
O1 Zr2 C6 152.5(4) . . ?
O2 Zr2 C6 90.2(5) . . ?
O3 Zr2 C6 130.8(4) . . ?
O12 Zr2 C6 111.2(5) . . ?
O6 Zr2 C6 77.2(5) . . ?
C9 Zr2 C6 53.68(17) . . ?
C8 Zr2 C6 53.68(17) . . ?
C10 Zr2 C6 32.29(15) . . ?
C7 Zr2 C6 32.28(15) . . ?
O1 Zr2 Zr3 36.0(2) . . ?
O2 Zr2 Zr3 86.9(3) . . ?
O3 Zr2 Zr3 38.3(3) . . ?
O12 Zr2 Zr3 75.2(3) . . ?
O6 Zr2 Zr3 113.8(3) . . ?
C9 Zr2 Zr3 115.8(3) . . ?
C8 Zr2 Zr3 121.3(3) . . ?
C10 Zr2 Zr3 136.1(4) . . ?
C7 Zr2 Zr3 148.9(4) . . ?
C6 Zr2 Zr3 168.3(4) . . ?
O1 Zr2 Zr1 36.0(2) . . ?
O2 Zr2 Zr1 38.6(3) . . ?
O3 Zr2 Zr1 86.9(3) . . ?
O12 Zr2 Zr1 114.6(3) . . ?
O6 Zr2 Zr1 74.3(3) . . ?
C9 Zr2 Zr1 135.4(4) . . ?
C8 Zr2 Zr1 168.0(4) . . ?
C10 Zr2 Zr1 116.1(3) . . ?
C7 Zr2 Zr1 150.0(4) . . ?
C6 Zr2 Zr1 122.4(3) . . ?
Zr3 Zr2 Zr1 60.01(4) . . ?
O1 Zr3 O4 72.9(4) . . ?
O1 Zr3 O3 74.5(4) . . ?
O4 Zr3 O3 93.2(4) . . ?
O1 Zr3 O11 80.1(4) . . ?
O4 Zr3 O11 152.2(4) . . ?
O3 Zr3 O11 85.5(4) . . ?
O1 Zr3 O10 79.2(4) . . ?
O4 Zr3 O10 84.8(4) . . ?
O3 Zr3 O10 153.1(4) . . ?
O11 Zr3 O10 84.1(4) . . ?
O1 Zr3 C13 153.8(4) . . ?
O4 Zr3 C13 122.6(4) . . ?
O3 Zr3 C13 121.3(4) . . ?
O11 Zr3 C13 80.6(4) . . ?
O10 Zr3 C13 81.3(4) . . ?
O1 Zr3 C14 152.9(4) . . ?
O4 Zr3 C14 90.1(4) . . ?
O3 Zr3 C14 128.6(4) . . ?
O11 Zr3 C14 112.4(5) . . ?
O10 Zr3 C14 78.3(4) . . ?
C13 Zr3 C14 32.56(14) . . ?
O1 Zr3 C12 151.8(4) . . ?
O4 Zr3 C12 131.8(4) . . ?
O3 Zr3 C12 88.9(4) . . ?
O11 Zr3 C12 76.0(4) . . ?
O10 Zr3 C12 112.4(5) . . ?
C13 Zr3 C12 32.46(14) . . ?
C14 Zr3 C12 53.59(17) . . ?
O1 Zr3 C15 150.5(4) . . ?
O4 Zr3 C15 79.0(4) . . ?
O3 Zr3 C15 98.7(5) . . ?
O11 Zr3 C15 128.6(4) . . ?
O10 Zr3 C15 107.2(5) . . ?
C13 Zr3 C15 53.46(16) . . ?
C14 Zr3 C15 32.17(13) . . ?
C12 Zr3 C15 53.12(17) . . ?
O1 Zr3 C11 150.0(4) . . ?
O4 Zr3 C11 102.5(5) . . ?
O3 Zr3 C11 76.2(4) . . ?
O11 Zr3 C11 104.1(5) . . ?
O10 Zr3 C11 130.5(4) . . ?
C13 Zr3 C11 53.35(17) . . ?
C14 Zr3 C11 53.17(16) . . ?
C12 Zr3 C11 32.02(14) . . ?
C15 Zr3 C11 31.85(14) . . ?
O1 Zr3 Zr2 36.5(2) . . ?
O4 Zr3 Zr2 86.0(3) . . ?
O3 Zr3 Zr2 38.7(3) . . ?
O11 Zr3 Zr2 75.7(3) . . ?
O10 Zr3 Zr2 114.5(3) . . ?
C13 Zr3 Zr2 149.6(4) . . ?
C14 Zr3 Zr2 166.1(4) . . ?
C12 Zr3 Zr2 121.2(3) . . ?
C15 Zr3 Zr2 134.0(4) . . ?
C11 Zr3 Zr2 114.8(3) . . ?
O1 Zr3 Zr1 35.8(2) . . ?
O4 Zr3 Zr1 37.7(3) . . ?
O3 Zr3 Zr1 87.2(3) . . ?
O11 Zr3 Zr1 114.6(3) . . ?
O10 Zr3 Zr1 74.8(3) . . ?
C13 Zr3 Zr1 149.6(4) . . ?
C14 Zr3 Zr1 122.0(3) . . ?
C12 Zr3 Zr1 168.3(4) . . ?
C15 Zr3 Zr1 116.7(3) . . ?
C11 Zr3 Zr1 136.4(4) . . ?
Zr2 Zr3 Zr1 60.05(4) . . ?
O15 Zr4 O16 74.0(3) . . ?
O15 Zr4 O16 74.0(3) . 32_455 ?
O16 Zr4 O16 93.7(5) . 32_455 ?
O15 Zr4 O13 79.2(4) . . ?
O16 Zr4 O13 152.3(4) . . ?
O16 Zr4 O13 85.4(4) 32_455 . ?
O15 Zr4 O13 79.2(4) . 32_455 ?
O16 Zr4 O13 85.4(4) . 32_455 ?
O16 Zr4 O13 152.3(4) 32_455 32_455 ?
O13 Zr4 O13 82.9(5) . 32_455 ?
O15 Zr4 C20 152.3(5) . . ?
O16 Zr4 C20 78.5(5) . . ?
O16 Zr4 C20 111.2(5) 32_455 . ?
O13 Zr4 C20 127.6(5) . . ?
O13 Zr4 C20 95.8(5) 32_455 . ?
O15 Zr4 C19 152.0(5) . . ?
O16 Zr4 C19 99.8(5) . . ?
O16 Zr4 C19 134.0(5) 32_455 . ?
O13 Zr4 C19 100.6(6) . . ?
O13 Zr4 C19 73.0(5) 32_455 . ?
C20 Zr4 C19 32.8(3) . . ?
O15 Zr4 C16 151.9(5) . . ?
O16 Zr4 C16 94.0(5) . . ?
O16 Zr4 C16 81.8(5) 32_455 . ?
O13 Zr4 C16 113.2(5) . . ?
O13 Zr4 C16 125.9(5) 32_455 . ?
C20 Zr4 C16 32.7(2) . . ?
C19 Zr4 C16 53.8(3) . . ?
O15 Zr4 C18 151.5(5) . . ?
O16 Zr4 C18 130.4(5) . . ?
O16 Zr4 C18 113.2(5) 32_455 . ?
O13 Zr4 C18 74.1(5) . . ?
O13 Zr4 C18 87.6(5) 32_455 . ?
C20 Zr4 C18 53.5(3) . . ?
C19 Zr4 C18 32.0(2) . . ?
C16 Zr4 C18 53.0(3) . . ?
O15 Zr4 C17 151.5(5) . . ?
O16 Zr4 C17 125.8(5) . . ?
O16 Zr4 C17 83.6(5) 32_455 . ?
O13 Zr4 C17 81.6(5) . . ?
O13 Zr4 C17 119.1(5) 32_455 . ?
C20 Zr4 C17 53.4(2) . . ?
C19 Zr4 C17 53.0(3) . . ?
C16 Zr4 C17 31.9(3) . . ?
C18 Zr4 C17 31.6(3) . . ?
O15 Zr4 Zr5 36.42(17) . 32_455 ?
O16 Zr4 Zr5 86.8(3) . 32_455 ?
O16 Zr4 Zr5 38.1(3) 32_455 32_455 ?
O13 Zr4 Zr5 75.5(3) . 32_455 ?
O13 Zr4 Zr5 114.4(3) 32_455 32_455 ?
C20 Zr4 Zr5 145.3(5) . 32_455 ?
C19 Zr4 Zr5 170.7(4) . 32_455 ?
C16 Zr4 Zr5 119.6(4) . 32_455 ?
C18 Zr4 Zr5 139.6(4) . 32_455 ?
C17 Zr4 Zr5 117.7(5) . 32_455 ?
O15 Zr4 Zr5 36.42(17) . . ?
O16 Zr4 Zr5 38.1(3) . . ?
O16 Zr4 Zr5 86.8(3) 32_455 . ?
O13 Zr4 Zr5 114.4(3) . . ?
O13 Zr4 Zr5 75.5(3) 32_455 . ?
C20 Zr4 Zr5 115.9(4) . . ?
C19 Zr4 Zr5 128.8(4) . . ?
C16 Zr4 Zr5 129.8(4) . . ?
C18 Zr4 Zr5 159.4(4) . . ?
C17 Zr4 Zr5 160.6(5) . . ?
Zr5 Zr4 Zr5 60.10(6) 32_455 . ?
O15 Zr5 O16 74.6(4) . . ?
O15 Zr5 O17 74.0(4) . . ?
O16 Zr5 O17 93.0(4) . . ?
O15 Zr5 O18 78.2(4) . . ?
O16 Zr5 O18 152.1(4) . . ?
O17 Zr5 O18 85.1(5) . . ?
O15 Zr5 O14 78.8(4) . 32_455 ?
O16 Zr5 O14 84.6(4) . 32_455 ?
O17 Zr5 O14 152.3(4) . 32_455 ?
O18 Zr5 O14 84.4(4) . 32_455 ?
O15 Zr5 C21 151.8(4) . . ?
O16 Zr5 C21 99.3(6) . . ?
O17 Zr5 C21 79.0(4) . . ?
O18 Zr5 C21 107.7(6) . . ?
O14 Zr5 C21 128.6(4) 32_455 . ?
O15 Zr5 C22 150.0(5) . . ?
O16 Zr5 C22 131.0(5) . . ?
O17 Zr5 C22 87.6(5) . . ?
O18 Zr5 C22 76.8(5) . . ?
O14 Zr5 C22 114.7(6) 32_455 . ?
C21 Zr5 C22 32.98(16) . . ?
O15 Zr5 C25 153.3(5) . . ?
O16 Zr5 C25 78.8(4) . . ?
O17 Zr5 C25 105.5(6) . . ?
O18 Zr5 C25 128.6(4) . . ?
O14 Zr5 C25 101.1(6) 32_455 . ?
C21 Zr5 C25 32.86(16) . . ?
C22 Zr5 C25 54.23(18) . . ?
O15 Zr5 C23 150.3(4) . . ?
O16 Zr5 C23 126.5(5) . . ?
O17 Zr5 C23 119.7(6) . . ?
O18 Zr5 C23 77.1(5) . . ?
O14 Zr5 C23 82.6(5) 32_455 . ?
C21 Zr5 C23 54.05(18) . . ?
C22 Zr5 C23 32.46(16) . . ?
C25 Zr5 C23 53.62(18) . . ?
O15 Zr5 C24 152.2(4) . . ?
O16 Zr5 C24 94.5(5) . . ?
O17 Zr5 C24 133.0(4) . . ?
O18 Zr5 C24 107.1(6) . . ?
O14 Zr5 C24 74.7(4) 32_455 . ?
C21 Zr5 C24 53.93(18) . . ?
C22 Zr5 C24 53.68(18) . . ?
C25 Zr5 C24 32.29(15) . . ?
C23 Zr5 C24 32.08(15) . . ?
O15 Zr5 Zr4 37.1(3) . . ?
O16 Zr5 Zr4 38.1(3) . . ?
O17 Zr5 Zr4 86.5(3) . . ?
O18 Zr5 Zr4 114.1(3) . . ?
O14 Zr5 Zr4 74.6(3) 32_455 . ?
C21 Zr5 Zr4 134.2(5) . . ?
C22 Zr5 Zr4 167.0(5) . . ?
C25 Zr5 Zr4 116.6(3) . . ?
C23 Zr5 Zr4 153.0(5) . . ?
C24 Zr5 Zr4 124.9(4) . . ?
O15 Zr5 Zr5 36.0(3) . 32_455 ?
O16 Zr5 Zr5 86.6(3) . 32_455 ?
O17 Zr5 Zr5 38.4(3) . 32_455 ?
O18 Zr5 Zr5 74.7(3) . 32_455 ?
O14 Zr5 Zr5 113.9(3) 32_455 32_455 ?
C21 Zr5 Zr5 117.5(3) . 32_455 ?
C22 Zr5 Zr5 119.8(4) . 32_455 ?
C25 Zr5 Zr5 140.5(5) . 32_455 ?
C23 Zr5 Zr5 145.3(5) . 32_455 ?
C24 Zr5 Zr5 171.4(3) . 32_455 ?
Zr4 Zr5 Zr5 59.95(3) . 32_455 ?
O20 Zr6 O21 74.2(4) . . ?
O20 Zr6 O22 73.3(4) . . ?
O21 Zr6 O22 93.8(4) . . ?
O20 Zr6 O19 78.9(5) . . ?
O21 Zr6 O19 152.1(4) . . ?
O22 Zr6 O19 85.6(5) . . ?
O20 Zr6 O8 79.9(4) . . ?
O21 Zr6 O8 83.8(4) . . ?
O22 Zr6 O8 152.7(4) . . ?
O19 Zr6 O8 84.1(5) . . ?
O20 Zr6 C29 150.9(4) . . ?
O21 Zr6 C29 132.4(4) . . ?
O22 Zr6 C29 91.1(4) . . ?
O19 Zr6 C29 75.5(4) . . ?
O8 Zr6 C29 110.6(5) . . ?
O20 Zr6 C28 151.9(4) . . ?
O21 Zr6 C28 102.5(4) . . ?
O22 Zr6 C28 79.1(4) . . ?
O19 Zr6 C28 104.8(5) . . ?
O8 Zr6 C28 128.0(4) . . ?
C29 Zr6 C28 32.68(14) . . ?
O20 Zr6 C30 150.8(4) . . ?
O21 Zr6 C30 122.8(4) . . ?
O22 Zr6 C30 123.7(5) . . ?
O19 Zr6 C30 79.2(5) . . ?
O8 Zr6 C30 79.0(4) . . ?
C29 Zr6 C30 32.62(15) . . ?
C28 Zr6 C30 53.97(17) . . ?
O20 Zr6 C27 152.4(4) . . ?
O21 Zr6 C27 78.9(3) . . ?
O22 Zr6 C27 102.6(5) . . ?
O19 Zr6 C27 128.5(4) . . ?
O8 Zr6 C27 103.6(5) . . ?
C29 Zr6 C27 53.91(16) . . ?
C28 Zr6 C27 32.48(13) . . ?
C30 Zr6 C27 53.73(17) . . ?
O20 Zr6 C26 151.7(4) . . ?
O21 Zr6 C26 90.4(4) . . ?
O22 Zr6 C26 132.4(4) . . ?
O19 Zr6 C26 110.6(5) . . ?
O8 Zr6 C26 74.9(4) . . ?
C29 Zr6 C26 53.85(18) . . ?
C28 Zr6 C26 53.76(16) . . ?
C30 Zr6 C26 32.40(15) . . ?
C27 Zr6 C26 32.32(14) . . ?
O20 Zr6 Zr6 35.9(3) . 32_455 ?
O21 Zr6 Zr6 86.8(2) . 32_455 ?
O22 Zr6 Zr6 38.0(3) . 32_455 ?
O19 Zr6 Zr6 75.5(3) . 32_455 ?
O8 Zr6 Zr6 114.7(3) . 32_455 ?
C29 Zr6 Zr6 122.2(3) . 32_455 ?
C28 Zr6 Zr6 117.1(3) . 32_455 ?
C30 Zr6 Zr6 149.5(4) . 32_455 ?
C27 Zr6 Zr6 137.3(3) . 32_455 ?
C26 Zr6 Zr6 169.6(3) . 32_455 ?
O20 Zr6 Zr7 36.9(4) . . ?
O21 Zr6 Zr7 37.9(2) . . ?
O22 Zr6 Zr7 86.5(3) . . ?
O19 Zr6 Zr7 114.4(3) . . ?
O8 Zr6 Zr7 75.0(3) . . ?
C29 Zr6 Zr7 169.5(3) . . ?
C28 Zr6 Zr7 136.9(3) . . ?
C30 Zr6 Zr7 148.8(4) . . ?
C27 Zr6 Zr7 116.8(3) . . ?
C26 Zr6 Zr7 121.8(3) . . ?
Zr6 Zr6 Zr7 60.01(3) 32_455 . ?
O20 Zr7 O21 73.3(3) . 32_455 ?
O20 Zr7 O21 73.3(3) . . ?
O21 Zr7 O21 94.3(5) 32_455 . ?
O20 Zr7 O7 79.9(4) . . ?
O21 Zr7 O7 152.6(4) 32_455 . ?
O21 Zr7 O7 83.3(4) . . ?
O20 Zr7 O7 80.0(4) . 32_455 ?
O21 Zr7 O7 83.3(4) 32_455 32_455 ?
O21 Zr7 O7 152.6(4) . 32_455 ?
O7 Zr7 O7 86.5(6) . 32_455 ?
O20 Zr7 C34 150.7(7) . . ?
O21 Zr7 C34 79.9(8) 32_455 . ?
O21 Zr7 C34 97.8(9) . . ?
O7 Zr7 C34 127.5(8) . . ?
O7 Zr7 C34 108.6(10) 32_455 . ?
O20 Zr7 C35 152.4(10) . . ?
O21 Zr7 C35 87.2(10) 32_455 . ?
O21 Zr7 C35 128.8(9) . . ?
O7 Zr7 C35 115.5(9) . . ?
O7 Zr7 C35 78.5(10) 32_455 . ?
C34 Zr7 C35 32.2(6) . . ?
O20 Zr7 C33 150.8(8) . . ?
O21 Zr7 C33 106.1(9) 32_455 . ?
O21 Zr7 C33 77.7(8) . . ?
O7 Zr7 C33 100.0(10) . . ?
O7 Zr7 C33 129.3(8) 32_455 . ?
C34 Zr7 C33 32.1(2) . . ?
C35 Zr7 C33 53.2(3) . . ?
O20 Zr7 C31 153.5(6) . . ?
O21 Zr7 C31 118.8(11) 32_455 . ?
O21 Zr7 C31 125.2(10) . . ?
O7 Zr7 C31 83.6(9) . . ?
O7 Zr7 C31 78.5(9) 32_455 . ?
C34 Zr7 C31 53.1(4) . . ?
C35 Zr7 C31 32.1(4) . . ?
C33 Zr7 C31 52.9(5) . . ?
O20 Zr7 C32 152.5(10) . . ?
O21 Zr7 C32 132.9(10) 32_455 . ?
O21 Zr7 C32 93.5(10) . . ?
O7 Zr7 C32 74.5(9) . . ?
O7 Zr7 C32 108.1(10) 32_455 . ?
C34 Zr7 C32 53.0(4) . . ?
C35 Zr7 C32 53.0(2) . . ?
C33 Zr7 C32 31.9(6) . . ?
C31 Zr7 C32 31.9(4) . . ?
O20 Zr7 Zr6 36.15(18) . . ?
O21 Zr7 Zr6 86.6(3) 32_455 . ?
O21 Zr7 Zr6 37.6(2) . . ?
O7 Zr7 Zr6 74.8(3) . . ?
O7 Zr7 Zr6 115.0(3) 32_455 . ?
C34 Zr7 Zr6 132.2(8) . . ?
C35 Zr7 Zr6 164.4(8) . . ?
C33 Zr7 Zr6 115.2(8) . . ?
C31 Zr7 Zr6 153.3(11) . . ?
C32 Zr7 Zr6 124.3(10) . . ?
O20 Zr7 Zr6 36.16(18) . 32_455 ?
O21 Zr7 Zr6 37.6(2) 32_455 32_455 ?
O21 Zr7 Zr6 86.6(3) . 32_455 ?
O7 Zr7 Zr6 115.0(3) . 32_455 ?
O7 Zr7 Zr6 74.8(3) 32_455 32_455 ?
C34 Zr7 Zr6 117.4(8) . 32_455 ?
C35 Zr7 Zr6 120.2(10) . 32_455 ?
C33 Zr7 Zr6 139.5(8) . 32_455 ?
C31 Zr7 Zr6 145.9(11) . 32_455 ?
C32 Zr7 Zr6 170.4(9) . 32_455 ?
Zr6 Zr7 Zr6 59.99(5) . 32_455 ?
Zr3 O1 Zr1 108.4(4) . . ?
Zr3 O1 Zr2 107.5(4) . . ?
Zr1 O1 Zr2 107.5(4) . . ?
Zr2 O2 Zr1 103.2(4) . . ?
Zr2 O2 H2O 128.4 . . ?
Zr1 O2 H2O 128.4 . . ?
Zr3 O3 Zr2 103.0(4) . . ?
Zr3 O3 H3O 128.5 . . ?
Zr2 O3 H3O 128.5 . . ?
Zr1 O4 Zr3 104.3(4) . . ?
Zr1 O4 H4O 127.8 . . ?
Zr3 O4 H4O 127.8 . . ?
C71 O5 Zr1 132.5(12) . . ?
C71 O6 Zr2 133.2(12) . . ?
C82 O7 Zr7 133.7(12) . . ?
C82 O8 Zr6 130.9(11) . . ?
C48 O9 Zr1 131.9(11) . . ?
C48 O10 Zr3 132.9(11) . . ?
C36 O11 Zr3 130.8(11) . . ?
C36 O12 Zr2 130.2(10) . . ?
C47 O13 Zr4 132.3(10) . . ?
C47 O14 Zr5 132.1(11) . 32_455 ?
Zr5 O15 Zr5 107.9(5) 32_455 . ?
Zr5 O15 Zr4 106.5(4) 32_455 . ?
Zr5 O15 Zr4 106.5(4) . . ?
Zr4 O16 Zr5 103.8(4) . . ?
Zr4 O16 H16O 128.1 . . ?
Zr5 O16 H16O 128.1 . . ?
Zr5 O17 Zr5 103.1(5) 32_455 . ?
Zr5 O17 H17O 128.4 32_455 . ?
Zr5 O17 H17O 128.4 . . ?
C59 O18 Zr5 131.0(13) . . ?
C70 O19 Zr6 129.1(14) . . ?
Zr6 O20 Zr6 108.3(6) . 32_455 ?
Zr6 O20 Zr7 107.0(4) . . ?
Zr6 O20 Zr7 107.0(4) 32_455 . ?
Zr6 O21 Zr7 104.5(4) . . ?
Zr6 O21 H21O 127.8 . . ?
Zr7 O21 H21O 127.8 . . ?
Zr6 O22 Zr6 104.0(5) 32_455 . ?
Zr6 O22 H22O 128.0 32_455 . ?
Zr6 O22 H22O 128.0 . . ?
C2 C1 C5 108.0 . . ?
C2 C1 Zr1 74.9(5) . . ?
C5 C1 Zr1 73.7(5) . . ?
C2 C1 H1 126.0 . . ?
C5 C1 H1 126.0 . . ?
Zr1 C1 H1 117.4 . . ?
C3 C2 C1 108.0 . . ?
C3 C2 Zr1 74.6(5) . . ?
C1 C2 Zr1 72.7(5) . . ?
C3 C2 H2 126.0 . . ?
C1 C2 H2 126.0 . . ?
Zr1 C2 H2 118.6 . . ?
C2 C3 C4 108.0 . . ?
C2 C3 Zr1 73.2(5) . . ?
C4 C3 Zr1 73.3(5) . . ?
C2 C3 H3 126.0 . . ?
C4 C3 H3 126.0 . . ?
Zr1 C3 H3 119.3 . . ?
C5 C4 C3 108.0 . . ?
C5 C4 Zr1 72.7(5) . . ?
C3 C4 Zr1 74.6(5) . . ?
C5 C4 H4 126.0 . . ?
C3 C4 H4 126.0 . . ?
Zr1 C4 H4 118.6 . . ?
C4 C5 C1 108.0 . . ?
C4 C5 Zr1 74.9(5) . . ?
C1 C5 Zr1 73.7(5) . . ?
C4 C5 H5 126.0 . . ?
C1 C5 H5 126.0 . . ?
Zr1 C5 H5 117.4 . . ?
C10 C6 C7 108.0 . . ?
C10 C6 Zr2 73.4(5) . . ?
C7 C6 Zr2 73.4(5) . . ?
C10 C6 H6 126.0 . . ?
C7 C6 H6 126.0 . . ?
Zr2 C6 H6 119.1 . . ?
C8 C7 C6 108.0 . . ?
C8 C7 Zr2 73.0(5) . . ?
C6 C7 Zr2 74.3(5) . . ?
C8 C7 H7 126.0 . . ?
C6 C7 H7 126.0 . . ?
Zr2 C7 H7 118.6 . . ?
C7 C8 C9 108.0 . . ?
C7 C8 Zr2 74.5(5) . . ?
C9 C8 Zr2 73.7(5) . . ?
C7 C8 H8 126.0 . . ?
C9 C8 H8 126.0 . . ?
Zr2 C8 H8 117.8 . . ?
C10 C9 C8 108.0 . . ?
C10 C9 Zr2 74.5(5) . . ?
C8 C9 Zr2 73.7(5) . . ?
C10 C9 H9 126.0 . . ?
C8 C9 H9 126.0 . . ?
Zr2 C9 H9 117.8 . . ?
C9 C10 C6 108.0 . . ?
C9 C10 Zr2 73.0(5) . . ?
C6 C10 Zr2 74.3(5) . . ?
C9 C10 H10 126.0 . . ?
C6 C10 H10 126.0 . . ?
Zr2 C10 H10 118.6 . . ?
C15 C11 C12 108.0 . . ?
C15 C11 Zr3 73.7(5) . . ?
C12 C11 Zr3 72.6(5) . . ?
C15 C11 H11 126.0 . . ?
C12 C11 H11 126.0 . . ?
Zr3 C11 H11 119.5 . . ?
C13 C12 C11 108.0 . . ?
C13 C12 Zr3 72.5(5) . . ?
C11 C12 Zr3 75.4(5) . . ?
C13 C12 H12 126.0 . . ?
C11 C12 H12 126.0 . . ?
Zr3 C12 H12 118.0 . . ?
C12 C13 C14 108.0 . . ?
C12 C13 Zr3 75.0(5) . . ?
C14 C13 Zr3 74.4(5) . . ?
C12 C13 H13 126.0 . . ?
C14 C13 H13 126.0 . . ?
Zr3 C13 H13 116.7 . . ?
C15 C14 C13 108.0 . . ?
C15 C14 Zr3 75.5(5) . . ?
C13 C14 Zr3 73.1(5) . . ?
C15 C14 H14 126.0 . . ?
C13 C14 H14 126.0 . . ?
Zr3 C14 H14 117.4 . . ?
C14 C15 C11 108.0 . . ?
C14 C15 Zr3 72.3(5) . . ?
C11 C15 Zr3 74.4(5) . . ?
C14 C15 H15 126.0 . . ?
C11 C15 H15 126.0 . . ?
Zr3 C15 H15 119.2 . . ?
C20 C16 C17 108.0 . . ?
C20 C16 Zr4 71.8(13) . . ?
C17 C16 Zr4 76.5(11) . . ?
C20 C16 H16 126.0 . . ?
C17 C16 H16 126.0 . . ?
Zr4 C16 H16 117.6 . . ?
C18 C17 C16 108.0 . . ?
C18 C17 Zr4 73.9(8) . . ?
C16 C17 Zr4 71.5(9) . . ?
C18 C17 H17 126.0 . . ?
C16 C17 H17 126.0 . . ?
Zr4 C17 H17 120.3 . . ?
C17 C18 C19 108.0 . . ?
C17 C18 Zr4 74.4(10) . . ?
C19 C18 Zr4 71.3(13) . . ?
C17 C18 H18 126.0 . . ?
C19 C18 H18 126.0 . . ?
Zr4 C18 H18 120.0 . . ?
C20 C19 C18 108.0 . . ?
C20 C19 Zr4 72.2(8) . . ?
C18 C19 Zr4 76.6(13) . . ?
C20 C19 H19 126.0 . . ?
C18 C19 H19 126.0 . . ?
Zr4 C19 H19 117.2 . . ?
C19 C20 C16 108.0 . . ?
C19 C20 Zr4 75.0(7) . . ?
C16 C20 Zr4 75.5(12) . . ?
C19 C20 H20 126.0 . . ?
C16 C20 H20 126.0 . . ?
Zr4 C20 H20 115.7 . . ?
C25 C21 C22 108.0 . . ?
C25 C21 Zr5 75.1(6) . . ?
C22 C21 Zr5 74.4(6) . . ?
C25 C21 H21 126.0 . . ?
C22 C21 H21 126.0 . . ?
Zr5 C21 H21 116.6 . . ?
C23 C22 C21 108.0 . . ?
C23 C22 Zr5 75.8(6) . . ?
C21 C22 Zr5 72.6(6) . . ?
C23 C22 H22 126.0 . . ?
C21 C22 H22 126.0 . . ?
Zr5 C22 H22 117.6 . . ?
C22 C23 C24 108.0 . . ?
C22 C23 Zr5 71.7(5) . . ?
C24 C23 Zr5 74.3(5) . . ?
C22 C23 H23 126.0 . . ?
C24 C23 H23 126.0 . . ?
Zr5 C23 H23 119.7 . . ?
C25 C24 C23 108.0 . . ?
C25 C24 Zr5 72.1(5) . . ?
C23 C24 Zr5 73.6(5) . . ?
C25 C24 H24 126.0 . . ?
C23 C24 H24 126.0 . . ?
Zr5 C24 H24 120.2 . . ?
C24 C25 C21 108.0 . . ?
C24 C25 Zr5 75.6(6) . . ?
C21 C25 Zr5 72.1(5) . . ?
C24 C25 H25 126.0 . . ?
C21 C25 H25 126.0 . . ?
Zr5 C25 H25 118.2 . . ?
C27 C26 C30 108.0 . . ?
C27 C26 Zr6 73.6(5) . . ?
C30 C26 Zr6 73.1(5) . . ?
C27 C26 H26 126.0 . . ?
C30 C26 H26 126.0 . . ?
Zr6 C26 H26 119.1 . . ?
C26 C27 C28 108.0 . . ?
C26 C27 Zr6 74.0(5) . . ?
C28 C27 Zr6 72.9(5) . . ?
C26 C27 H27 126.0 . . ?
C28 C27 H27 126.0 . . ?
Zr6 C27 H27 118.9 . . ?
C29 C28 C27 108.0 . . ?
C29 C28 Zr6 73.3(5) . . ?
C27 C28 Zr6 74.6(5) . . ?
C29 C28 H28 126.0 . . ?
C27 C28 H28 126.0 . . ?
Zr6 C28 H28 118.0 . . ?
C28 C29 C30 108.0 . . ?
C28 C29 Zr6 74.0(5) . . ?
C30 C29 Zr6 74.3(5) . . ?
C28 C29 H29 126.0 . . ?
C30 C29 H29 126.0 . . ?
Zr6 C29 H29 117.7 . . ?
C26 C30 C29 108.0 . . ?
C26 C30 Zr6 74.5(5) . . ?
C29 C30 Zr6 73.1(5) . . ?
C26 C30 H30 126.0 . . ?
C29 C30 H30 126.0 . . ?
Zr6 C30 H30 118.4 . . ?
C32 C31 C35 108.0 . . ?
C32 C31 Zr7 74(3) . . ?
C35 C31 Zr7 73(2) . . ?
C32 C31 H31 126.0 . . ?
C35 C31 H31 126.0 . . ?
Zr7 C31 H31 118.4 . . ?
C33 C32 C31 108.0 . . ?
C33 C32 Zr7 73.4(9) . . ?
C31 C32 Zr7 74(2) . . ?
C33 C32 H32 126.0 . . ?
C31 C32 H32 126.0 . . ?
Zr7 C32 H32 118.8 . . ?
C32 C33 C34 108.0 . . ?
C32 C33 Zr7 74.7(12) . . ?
C34 C33 Zr7 73(3) . . ?
C32 C33 H33 126.0 . . ?
C34 C33 H33 126.0 . . ?
Zr7 C33 H33 118.1 . . ?
C35 C34 C33 108.0 . . ?
C35 C34 Zr7 74.1(15) . . ?
C33 C34 Zr7 75(3) . . ?
C35 C34 H34 126.0 . . ?
C33 C34 H34 126.0 . . ?
Zr7 C34 H34 117.3 . . ?
C34 C35 C31 108.0 . . ?
C34 C35 Zr7 73.7(10) . . ?
C31 C35 Zr7 75(2) . . ?
C34 C35 H35 126.0 . . ?
C31 C35 H35 126.0 . . ?
Zr7 C35 H35 117.5 . . ?
O11 C36 O12 127.6(16) . . ?
O11 C36 C37A 121.7(17) . . ?
O12 C36 C37A 110.4(16) . . ?
C38A C37A C42A 120.0 . . ?
C38A C37A C36 114.7(12) . . ?
C42A C37A C36 124.0(12) . . ?
C37A C38A C39A 120.0 . . ?
C37A C38A H38A 120.0 . . ?
C39A C38A H38A 120.0 . . ?
C40A C39A C38A 120.0 . . ?
C40A C39A H39A 120.0 . . ?
C38A C39A H39A 120.0 . . ?
C41A C40A C39A 120.0 . . ?
C41A C40A C47 126.3(12) . . ?
C39A C40A C47 112.3(12) . . ?
C40A C41A C42A 120.0 . . ?
C40A C41A C46A 120.0 . . ?
C42A C41A C46A 120.0 . . ?
C43A C42A C41A 120.0 . . ?
C43A C42A C37A 120.0 . . ?
C41A C42A C37A 120.0 . . ?
C42A C43A C44A 120.0 . . ?
C42A C43A H43A 120.0 . . ?
C44A C43A H43A 120.0 . . ?
C45A C44A C43A 120.0 . . ?
C45A C44A H44A 120.0 . . ?
C43A C44A H44A 120.0 . . ?
C46A C45A C44A 120.0 . . ?
C46A C45A H45A 120.0 . . ?
C44A C45A H45A 120.0 . . ?
C45A C46A C41A 120.0 . . ?
C45A C46A H46A 120.0 . . ?
C41A C46A H46A 120.0 . . ?
C38B C37B C42B 120.0 . . ?
C37B C38B C39B 120.0 . . ?
C37B C38B H38B 120.0 . . ?
C39B C38B H38B 120.0 . . ?
C38B C39B C40B 120.0 . . ?
C38B C39B H39B 120.0 . . ?
C40B C39B H39B 120.0 . . ?
C41B C40B C39B 120.0 . . ?
C41B C40B C47 128.9(13) . . ?
C39B C40B C47 110.7(13) . . ?
C42B C41B C40B 120.0 . . ?
C42B C41B C46B 120.0 . . ?
C40B C41B C46B 120.0 . . ?
C41B C42B C43B 120.0 . . ?
C41B C42B C37B 120.0 . . ?
C43B C42B C37B 120.0 . . ?
C44B C43B C42B 120.0 . . ?
C44B C43B H43B 120.0 . . ?
C42B C43B H43B 120.0 . . ?
C43B C44B C45B 120.0 . . ?
C43B C44B H44B 120.0 . . ?
C45B C44B H44B 120.0 . . ?
C46B C45B C44B 120.0 . . ?
C46B C45B H45B 120.0 . . ?
C44B C45B H45B 120.0 . . ?
C45B C46B C41B 120.0 . . ?
C45B C46B H46B 120.0 . . ?
C41B C46B H46B 120.0 . . ?
O14 C47 O13 123.9(15) . . ?
O14 C47 C40B 114.2(17) . . ?
O13 C47 C40B 121.8(16) . . ?
O14 C47 C40A 113.4(16) . . ?
O13 C47 C40A 122.3(16) . . ?
O9 C48 O10 123.4(17) . . ?
O9 C48 C49 120.6(18) . . ?
O10 C48 C49 115.4(16) . . ?
C50 C49 C54 120.0 . . ?
C50 C49 C48 123.0(17) . . ?
C54 C49 C48 117.0(17) . . ?
C51 C50 C49 120.0 . . ?
C51 C50 H50 120.0 . . ?
C49 C50 H50 120.0 . . ?
C52 C51 C50 120.0 . . ?
C52 C51 H51 120.0 . . ?
C50 C51 H51 120.0 . . ?
C51 C52 C53 120.0 . . ?
C54 C53 C58 120.0 . . ?
C54 C53 C52 120.0 . . ?
C58 C53 C52 120.0 . . ?
C55 C54 C53 120.0 . . ?
C55 C54 C49 120.0 . . ?
C53 C54 C49 120.0 . . ?
C56 C55 C54 120.0 . . ?
C56 C55 H55 120.0 . . ?
C54 C55 H55 120.0 . . ?
C57 C56 C55 120.0 . . ?
C57 C56 H56 120.0 . . ?
C55 C56 H56 120.0 . . ?
C56 C57 C58 120.0 . . ?
C56 C57 H57 120.0 . . ?
C58 C57 H57 120.0 . . ?
C57 C58 C53 120.0 . . ?
C57 C58 H58 120.0 . . ?
C53 C58 H58 120.0 . . ?
O18 C59 C60 115.7(18) . . ?
C61 C60 C65 120.0 . . ?
C61 C60 C59 118.0(8) . . ?
C65 C60 C59 122.0(8) . . ?
C60 C61 C62 120.0 . . ?
C60 C61 H61 120.0 . . ?
C62 C61 H61 120.0 . . ?
C63 C62 C61 120.0 . . ?
C63 C62 H62 120.0 . . ?
C61 C62 H62 120.0 . . ?
C62 C63 C64 120.0 . . ?
C62 C63 C70 118.7(8) . . ?
C64 C63 C70 121.0(8) . . ?
C65 C64 C63 120.0 . . ?
C65 C64 C69 120.0 . . ?
C63 C64 C69 120.0 . . ?
C66 C65 C64 120.0 . . ?
C66 C65 C60 120.0 . . ?
C64 C65 C60 120.0 . . ?
C65 C66 C67 120.0 . . ?
C65 C66 H66 120.0 . . ?
C67 C66 H66 120.0 . . ?
C68 C67 C66 120.0 . . ?
C68 C67 H67 120.0 . . ?
C66 C67 H67 120.0 . . ?
C69 C68 C67 120.0 . . ?
C69 C68 H68 120.0 . . ?
C67 C68 H68 120.0 . . ?
C68 C69 C64 120.0 . . ?
C68 C69 H69 120.0 . . ?
C64 C69 H69 120.0 . . ?
O19 C70 C63 113(3) . . ?
O5 C71 O6 123.1(17) . . ?
O5 C71 C72 116.8(14) . . ?
O6 C71 C72 119.6(14) . . ?
C73 C72 C77 120.0 . . ?
C73 C72 C71 119.1(7) . . ?
C77 C72 C71 120.8(7) . . ?
C74 C73 C72 120.0 . . ?
C74 C73 H73 120.0 . . ?
C72 C73 H73 120.0 . . ?
C75 C74 C73 120.0 . . ?
C75 C74 H74 120.0 . . ?
C73 C74 H74 120.0 . . ?
C76 C75 C74 120.0 . . ?
C76 C75 C82 121.8(7) . . ?
C74 C75 C82 118.2(7) . . ?
C75 C76 C77 120.0 . . ?
C75 C76 C81 120.0 . . ?
C77 C76 C81 120.0 . . ?
C76 C77 C78 120.0 . . ?
C76 C77 C72 120.0 . . ?
C78 C77 C72 120.0 . . ?
C77 C78 C79 120.0 . . ?
C77 C78 H78 120.0 . . ?
C79 C78 H78 120.0 . . ?
C78 C79 C80 120.0 . . ?
C78 C79 H79 120.0 . . ?
C80 C79 H79 120.0 . . ?
C81 C80 C79 120.0 . . ?
C81 C80 H80 120.0 . . ?
C79 C80 H80 120.0 . . ?
C80 C81 C76 120.0 . . ?
C80 C81 H81 120.0 . . ?
C76 C81 H81 120.0 . . ?
O7 C82 O8 125.0(16) . . ?
O7 C82 C75 117.3(14) . . ?
O8 C82 C75 117.2(14) . . ?
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 O1 2.057(9) . ?
Zr1 O4 2.104(10) . ?
Zr1 O2 2.138(10) . ?
Zr1 O9 2.217(11) . ?
Zr1 O5 2.220(11) . ?
Zr1 C5 2.529(13) . ?
Zr1 C1 2.528(12) . ?
Zr1 C4 2.557(13) . ?
Zr1 C2 2.556(12) . ?
Zr1 C3 2.574(13) . ?
Zr1 Zr3 3.3343(19) . ?
Zr1 Zr2 3.335(2) . ?
Zr2 O1 2.078(9) . ?
Zr2 O2 2.119(10) . ?
Zr2 O3 2.136(10) . ?
Zr2 O12 2.208(10) . ?
Zr2 O6 2.207(12) . ?
Zr2 C9 2.529(13) . ?
Zr2 C8 2.529(13) . ?
Zr2 C10 2.547(13) . ?
Zr2 C7 2.548(13) . ?
Zr2 C6 2.559(13) . ?
Zr2 Zr3 3.332(2) . ?
Zr3 O1 2.053(9) . ?
Zr3 O4 2.119(9) . ?
Zr3 O3 2.121(10) . ?
Zr3 O11 2.201(11) . ?
Zr3 O10 2.207(11) . ?
Zr3 C13 2.524(13) . ?
Zr3 C14 2.541(12) . ?
Zr3 C12 2.556(13) . ?
Zr3 C15 2.583(12) . ?
Zr3 C11 2.592(13) . ?
Zr4 O15 2.098(12) . ?
Zr4 O16 2.119(9) . ?
Zr4 O16 2.119(9) 32_455 ?
Zr4 O13 2.201(11) . ?
Zr4 O13 2.201(11) 32_455 ?
Zr4 C20 2.50(3) . ?
Zr4 C19 2.54(3) . ?
Zr4 C16 2.546(18) . ?
Zr4 C18 2.60(2) . ?
Zr4 C17 2.61(3) . ?
Zr4 Zr5 3.336(2) 32_455 ?
Zr4 Zr5 3.337(2) . ?
Zr5 O15 2.066(7) . ?
Zr5 O16 2.120(10) . ?
Zr5 O17 2.133(8) . ?
Zr5 O18 2.205(11) . ?
Zr5 O14 2.230(10) 32_455 ?
Zr5 C21 2.490(14) . ?
Zr5 C22 2.512(14) . ?
Zr5 C25 2.529(14) . ?
Zr5 C23 2.565(14) . ?
Zr5 C24 2.575(14) . ?
Zr5 Zr5 3.341(3) 32_455 ?
Zr6 O20 2.058(7) . ?
Zr6 O21 2.104(9) . ?
Zr6 O22 2.117(8) . ?
Zr6 O19 2.182(11) . ?
Zr6 O8 2.200(11) . ?
Zr6 C29 2.520(13) . ?
Zr6 C28 2.528(12) . ?
Zr6 C30 2.536(13) . ?
Zr6 C27 2.549(12) . ?
Zr6 C26 2.554(12) . ?
Zr6 Zr6 3.337(3) 32_455 ?
Zr6 Zr7 3.337(2) . ?
Zr7 O20 2.094(13) . ?
Zr7 O21 2.116(9) 32_455 ?
Zr7 O21 2.116(9) . ?
Zr7 O7 2.182(12) . ?
Zr7 O7 2.182(12) 32_455 ?
Zr7 C34 2.56(4) . ?
Zr7 C35 2.56(6) . ?
Zr7 C33 2.57(4) . ?
Zr7 C31 2.58(2) . ?
Zr7 C32 2.59(6) . ?
O2 H2O 0.9500 . ?
O3 H3O 0.9500 . ?
O4 H4O 0.9500 . ?
O5 C71 1.21(2) . ?
O6 C71 1.27(2) . ?
O7 C82 1.20(2) . ?
O8 C82 1.27(2) . ?
O9 C48 1.23(2) . ?
O10 C48 1.27(2) . ?
O11 C36 1.217(19) . ?
O12 C36 1.26(2) . ?
O13 C47 1.244(19) . ?
O14 C47 1.243(19) . ?
O16 H16O 0.9500 . ?
O17 H17O 0.9500 . ?
O18 C59 1.27(4) . ?
O19 C70 1.31(5) . ?
O21 H21O 0.9500 . ?
O22 H22O 0.9500 . ?
C1 C2 1.4200 . ?
C1 C5 1.4200 . ?
C1 H1 0.9500 . ?
C2 C3 1.4200 . ?
C2 H2 0.9500 . ?
C3 C4 1.4200 . ?
C3 H3 0.9500 . ?
C4 C5 1.4200 . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C10 1.4200 . ?
C6 C7 1.4200 . ?
C6 H6 0.9500 . ?
C7 C8 1.4200 . ?
C7 H7 0.9500 . ?
C8 C9 1.4200 . ?
C8 H8 0.9500 . ?
C9 C10 1.4200 . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C15 1.4200 . ?
C11 C12 1.4200 . ?
C11 H11 0.9500 . ?
C12 C13 1.4200 . ?
C12 H12 0.9500 . ?
C13 C14 1.4200 . ?
C13 H13 0.9500 . ?
C14 C15 1.4200 . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C20 1.4200 . ?
C16 C17 1.4200 . ?
C16 H16 0.9500 . ?
C17 C18 1.4200 . ?
C17 H17 0.9500 . ?
C18 C19 1.4200 . ?
C18 H18 0.9500 . ?
C19 C20 1.4200 . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C25 1.4200 . ?
C21 C22 1.4200 . ?
C21 H21 0.9500 . ?
C22 C23 1.4200 . ?
C22 H22 0.9500 . ?
C23 C24 1.4200 . ?
C23 H23 0.9500 . ?
C24 C25 1.4200 . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.4200 . ?
C26 C30 1.4200 . ?
C26 H26 0.9500 . ?
C27 C28 1.4200 . ?
C27 H27 0.9500 . ?
C28 C29 1.4200 . ?
C28 H28 0.9500 . ?
C29 C30 1.4200 . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.4200 . ?
C31 C35 1.4200 . ?
C31 H31 0.9500 . ?
C32 C33 1.4200 . ?
C32 H32 0.9500 . ?
C33 C34 1.4200 . ?
C33 H33 0.9500 . ?
C34 C35 1.4200 . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C37A 1.52(2) . ?
C37A C38A 1.3900 . ?
C37A C42A 1.3900 . ?
C38A C39A 1.3900 . ?
C38A H38A 0.9500 . ?
C39A C40A 1.3900 . ?
C39A H39A 0.9500 . ?
C40A C41A 1.3900 . ?
C40A C47 1.54(2) . ?
C41A C42A 1.3900 . ?
C41A C46A 1.3900 . ?
C42A C43A 1.3900 . ?
C43A C44A 1.3900 . ?
C43A H43A 0.9500 . ?
C44A C45A 1.3900 . ?
C44A H44A 0.9500 . ?
C45A C46A 1.3900 . ?
C45A H45A 0.9500 . ?
C46A H46A 0.9500 . ?
C37B C38B 1.3900 . ?
C37B C42B 1.3900 . ?
C38B C39B 1.3900 . ?
C38B H38B 0.9500 . ?
C39B C40B 1.3900 . ?
C39B H39B 0.9500 . ?
C40B C41B 1.3900 . ?
C40B C47 1.50(2) . ?
C41B C42B 1.3900 . ?
C41B C46B 1.3900 . ?
C42B C43B 1.3900 . ?
C43B C44B 1.3900 . ?
C43B H43B 0.9500 . ?
C44B C45B 1.3900 . ?
C44B H44B 0.9500 . ?
C45B C46B 1.3900 . ?
C45B H45B 0.9500 . ?
C46B H46B 0.9500 . ?
C48 C49 1.49(4) . ?
C49 C50 1.3900 . ?
C49 C54 1.3900 . ?
C50 C51 1.3900 . ?
C50 H50 0.9500 . ?
C51 C52 1.3900 . ?
C51 H51 0.9500 . ?
C52 C53 1.3900 . ?
C53 C54 1.3900 . ?
C53 C58 1.3900 . ?
C54 C55 1.3900 . ?
C55 C56 1.3900 . ?
C55 H55 0.9500 . ?
C56 C57 1.3900 . ?
C56 H56 0.9500 . ?
C57 C58 1.3900 . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C59 C60 1.507(19) . ?
C60 C61 1.3900 . ?
C60 C65 1.3900 . ?
C61 C62 1.3900 . ?
C61 H61 0.9500 . ?
C62 C63 1.3900 . ?
C62 H62 0.9500 . ?
C63 C64 1.3900 . ?
C63 C70 1.504(19) . ?
C64 C65 1.3900 . ?
C64 C69 1.3900 . ?
C65 C66 1.3900 . ?
C66 C67 1.3900 . ?
C66 H66 0.9500 . ?
C67 C68 1.3900 . ?
C67 H67 0.9500 . ?
C68 C69 1.3900 . ?
C68 H68 0.9500 . ?
C69 H69 0.9500 . ?
C71 C72 1.502(16) . ?
C72 C73 1.3900 . ?
C72 C77 1.3900 . ?
C73 C74 1.3900 . ?
C73 H73 0.9500 . ?
C74 C75 1.3900 . ?
C74 H74 0.9500 . ?
C75 C76 1.3900 . ?
C75 C82 1.489(16) . ?
C76 C77 1.3900 . ?
C76 C81 1.3900 . ?
C77 C78 1.3900 . ?
C78 C79 1.3900 . ?
C78 H78 0.9500 . ?
C79 C80 1.3900 . ?
C79 H79 0.9500 . ?
C80 C81 1.3900 . ?
C80 H80 0.9500 . ?
C81 H81 0.9500 . ?
