#------------------------------------------------------------------------------
#$Date: 2020-06-28 01:19:05 +0300 (Sun, 28 Jun 2020) $
#$Revision: 253518 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/36/4003600.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_4003600
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         'C120 H120 O40 Zr12, 4(Cl)'
_chemical_formula_sum            'C120 H120 Cl4 O40 Zr12'
_chemical_formula_weight         3438.59
_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 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            8
_cell_length_a                   36.587(4)
_cell_length_b                   36.587(4)
_cell_length_c                   36.587(4)
_cell_measurement_reflns_used    1346
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      33.63
_cell_measurement_theta_min      4.01
_cell_volume                     48976(9)
_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      200(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0642
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8337
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        33.853
_diffrn_reflns_theta_max         33.853
_diffrn_reflns_theta_min         2.091
_exptl_absorpt_coefficient_mu    4.763
_exptl_absorpt_correction_T_max  0.7467
_exptl_absorpt_correction_T_min  0.5908
_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            colourless
_exptl_crystal_density_diffrn    0.933
_exptl_crystal_description       block
_exptl_crystal_F_000             13664
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.261
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         548
_refine_ls_number_restraints     213
_refine_ls_restrained_S_all      0.965
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0580
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1090P)²+817.5804P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1641
_refine_ls_wR_factor_ref         0.1857
_reflns_Friedel_coverage         0.000
_reflns_number_gt                414
_reflns_number_total             548
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cm0c01965_si_006.cif
_cod_data_source_block           eric171_sq
_cod_original_cell_volume        48976(17)
_cod_database_code               4003600
_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. 
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'z, -x+1/2, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z+1/2, x+1/2'
'-y, z+1/2, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'y, x+1/2, -z+1/2'
'-y, -x+1/2, -z+1/2'
'y, -x+1/2, z+1/2'
'-y, x+1/2, z+1/2'
'x, z+1/2, -y+1/2'
'-x, z+1/2, y+1/2'
'-x, -z+1/2, -y+1/2'
'x, -z+1/2, y+1/2'
'z, y+1/2, -x+1/2'
'z, -y+1/2, x+1/2'
'-z, y+1/2, x+1/2'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, -x, -y+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, z, -x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+1/2'
'y+1/2, x, -z+1/2'
'-y+1/2, -x, -z+1/2'
'y+1/2, -x, z+1/2'
'-y+1/2, x, z+1/2'
'x+1/2, z, -y+1/2'
'-x+1/2, z, y+1/2'
'-x+1/2, -z, -y+1/2'
'x+1/2, -z, y+1/2'
'z+1/2, y, -x+1/2'
'z+1/2, -y, x+1/2'
'-z+1/2, y, x+1/2'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'z+1/2, x+1/2, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, z+1/2, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'y+1/2, x+1/2, -z'
'-y+1/2, -x+1/2, -z'
'y+1/2, -x+1/2, z'
'-y+1/2, x+1/2, z'
'x+1/2, z+1/2, -y'
'-x+1/2, z+1/2, y'
'-x+1/2, -z+1/2, -y'
'x+1/2, -z+1/2, y'
'z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, x'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'-x, y+1/2, z+1/2'
'-z, -x+1/2, -y+1/2'
'-z, x+1/2, y+1/2'
'z, x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'-y, -z+1/2, -x+1/2'
'y, -z+1/2, x+1/2'
'-y, z+1/2, x+1/2'
'y, z+1/2, -x+1/2'
'-y, -x+1/2, z+1/2'
'y, x+1/2, z+1/2'
'-y, x+1/2, -z+1/2'
'y, -x+1/2, -z+1/2'
'-x, -z+1/2, y+1/2'
'x, -z+1/2, -y+1/2'
'x, z+1/2, y+1/2'
'-x, z+1/2, -y+1/2'
'-z, -y+1/2, x+1/2'
'-z, y+1/2, -x+1/2'
'z, -y+1/2, -x+1/2'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y, z+1/2'
'-z+1/2, -x, -y+1/2'
'-z+1/2, x, y+1/2'
'z+1/2, x, -y+1/2'
'z+1/2, -x, y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/2, -z, x+1/2'
'-y+1/2, z, x+1/2'
'y+1/2, z, -x+1/2'
'-y+1/2, -x, z+1/2'
'y+1/2, x, z+1/2'
'-y+1/2, x, -z+1/2'
'y+1/2, -x, -z+1/2'
'-x+1/2, -z, y+1/2'
'x+1/2, -z, -y+1/2'
'x+1/2, z, y+1/2'
'-x+1/2, z, -y+1/2'
'-z+1/2, -y, x+1/2'
'-z+1/2, y, -x+1/2'
'z+1/2, -y, -x+1/2'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-z+1/2, -x+1/2, -y'
'-z+1/2, x+1/2, y'
'z+1/2, x+1/2, -y'
'z+1/2, -x+1/2, y'
'-y+1/2, -z+1/2, -x'
'y+1/2, -z+1/2, x'
'-y+1/2, z+1/2, x'
'y+1/2, z+1/2, -x'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
'-y+1/2, x+1/2, -z'
'y+1/2, -x+1/2, -z'
'-x+1/2, -z+1/2, y'
'x+1/2, -z+1/2, -y'
'x+1/2, z+1/2, y'
'-x+1/2, z+1/2, -y'
'-z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, -x'
'z+1/2, y+1/2, x'
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 0.39010(4) 0.67458(6) 0.60990(4) 0.1218(18) Uani 1 2 d S T P . .
Cl1 Cl 0.3890(3) 0.6110(3) 0.500000 0.155(6) Uani 0.6667 4 d S T P . .
O1 O 0.3557(3) 0.6443(3) 0.6443(3) 0.121(7) Uani 1 6 d S T P . .
O2 O 0.3644(3) 0.6356(3) 0.5763(4) 0.124(5) Uani 1 2 d S T P . .
H2O H 0.369258 0.630742 0.551274 0.149 Uiso 1 2 calc R U P . .
O3 O 0.3960(3) 0.7047(3) 0.6609(3) 0.129(4) Uani 1 1 d . U . . .
C1 C 0.4485(4) 0.6842(5) 0.5768(4) 0.158(6) Uani 1 1 d . U . . .
H1 H 0.469478 0.666706 0.577379 0.189 Uiso 1 1 calc R U . . .
C2 C 0.4454(5) 0.7143(5) 0.5993(6) 0.154(6) Uani 1 1 d . U . . .
H2 H 0.463359 0.723151 0.617939 0.185 Uiso 1 1 calc R U . . .
C3 C 0.4140(5) 0.7329(8) 0.5860(5) 0.154(7) Uani 1 2 d S TU P . .
H3 H 0.405807 0.757704 0.594192 0.185 Uiso 1 2 calc R U P . .
C4 C 0.3956(7) 0.6939(6) 0.6939(6) 0.123(6) Uani 1 2 d S TU P . .
C5 C 0.3960(5) 0.7209(10) 0.7281(10) 0.124(6) Uani 0.25 1 d DG U P A -1
C6 C 0.4042(7) 0.7160(10) 0.7649(11) 0.128(7) Uani 0.25 1 d DG U P A -1
C7 C 0.4019(7) 0.7453(11) 0.7889(10) 0.128(7) Uani 0.25 1 d DG U P A -1
H7 H 0.407482 0.742012 0.814065 0.153 Uiso 0.25 1 calc R U P A -1
C8 C 0.3913(7) 0.7795(11) 0.7762(11) 0.124(7) Uani 0.25 1 d DG U P A -1
C9 C 0.3831(7) 0.7844(10) 0.7394(11) 0.126(7) Uani 0.25 1 d DG U P A -1
C10 C 0.3854(6) 0.7551(11) 0.7154(10) 0.125(7) Uani 0.25 1 d DG U P A -1
H10 H 0.379759 0.758416 0.690273 0.150 Uiso 0.25 1 calc R U P A -1
C11 C 0.4152(14) 0.6742(15) 0.7808(13) 0.142(12) Uani 0.25 1 d D U P A -1
H11A H 0.420147 0.675731 0.807108 0.214 Uiso 0.25 1 calc R U P A -1
H11B H 0.394824 0.657393 0.776518 0.214 Uiso 0.25 1 calc R U P A -1
H11C H 0.437015 0.665309 0.768119 0.214 Uiso 0.25 1 calc R U P A -1
C12 C 0.3708(14) 0.8260(14) 0.7239(15) 0.133(12) Uani 0.25 1 d D U P A -1
H12A H 0.365955 0.824605 0.697630 0.199 Uiso 0.25 1 calc R U P A -1
H12B H 0.348627 0.834040 0.736667 0.199 Uiso 0.25 1 calc R U P A -1
H12C H 0.390568 0.843405 0.728516 0.199 Uiso 0.25 1 calc R U P A -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'
Zr Zr -0.1862 2.2449 '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'
Cl Cl 0.3639 0.7018 '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 O2 73.9(5) . 7_665 ?
O1 Zr1 O2 73.9(5) . . ?
O2 Zr1 O2 93.7(7) 7_665 . ?
O1 Zr1 O3 79.3(5) . 118_656 ?
O2 Zr1 O3 152.6(4) 7_665 118_656 ?
O2 Zr1 O3 84.3(5) . 118_656 ?
O1 Zr1 O3 79.3(5) . . ?
O2 Zr1 O3 84.3(5) 7_665 . ?
O2 Zr1 O3 152.6(4) . . ?
O3 Zr1 O3 85.0(6) 118_656 . ?
O1 Zr1 C3 152.0(9) . . ?
O2 Zr1 C3 122.5(5) 7_665 . ?
O2 Zr1 C3 122.5(5) . . ?
O3 Zr1 C3 80.2(6) 118_656 . ?
O3 Zr1 C3 80.2(6) . . ?
O1 Zr1 C1 152.2(6) . 118_656 ?
O2 Zr1 C1 101.3(5) 7_665 118_656 ?
O2 Zr1 C1 79.2(5) . 118_656 ?
O3 Zr1 C1 105.2(5) 118_656 118_656 ?
O3 Zr1 C1 128.1(5) . 118_656 ?
C3 Zr1 C1 53.1(8) . 118_656 ?
O1 Zr1 C1 152.2(6) . . ?
O2 Zr1 C1 79.2(5) 7_665 . ?
O2 Zr1 C1 101.3(5) . . ?
O3 Zr1 C1 128.1(5) 118_656 . ?
O3 Zr1 C1 105.2(5) . . ?
C3 Zr1 C1 53.1(8) . . ?
C1 Zr1 C1 30.5(7) 118_656 . ?
O1 Zr1 C2 151.5(5) . 118_656 ?
O2 Zr1 C2 131.3(6) 7_665 118_656 ?
O2 Zr1 C2 89.4(5) . 118_656 ?
O3 Zr1 C2 76.1(6) 118_656 118_656 ?
O3 Zr1 C2 112.3(5) . 118_656 ?
C3 Zr1 C2 33.1(5) . 118_656 ?
C1 Zr1 C2 32.1(5) 118_656 118_656 ?
C1 Zr1 C2 52.7(5) . 118_656 ?
O1 Zr1 C2 151.5(5) . . ?
O2 Zr1 C2 89.4(5) 7_665 . ?
O2 Zr1 C2 131.3(6) . . ?
O3 Zr1 C2 112.3(5) 118_656 . ?
O3 Zr1 C2 76.1(6) . . ?
C3 Zr1 C2 33.1(5) . . ?
C1 Zr1 C2 52.7(5) 118_656 . ?
C1 Zr1 C2 32.1(5) . . ?
C2 Zr1 C2 54.7(10) 118_656 . ?
O1 Zr1 Zr1 37.0(3) . 10_656 ?
O2 Zr1 Zr1 86.2(3) 7_665 10_656 ?
O2 Zr1 Zr1 37.3(3) . 10_656 ?
O3 Zr1 Zr1 75.7(3) 118_656 10_656 ?
O3 Zr1 Zr1 115.3(3) . 10_656 ?
C3 Zr1 Zr1 149.59(11) . 10_656 ?
C1 Zr1 Zr1 116.5(4) 118_656 10_656 ?
C1 Zr1 Zr1 135.1(4) . 10_656 ?
C2 Zr1 Zr1 121.1(5) 118_656 10_656 ?
C2 Zr1 Zr1 167.2(5) . 10_656 ?
O1 Zr1 Zr1 37.0(3) . 7_665 ?
O2 Zr1 Zr1 37.3(3) 7_665 7_665 ?
O2 Zr1 Zr1 86.2(3) . 7_665 ?
O3 Zr1 Zr1 115.3(3) 118_656 7_665 ?
O3 Zr1 Zr1 75.7(3) . 7_665 ?
C3 Zr1 Zr1 149.59(11) . 7_665 ?
C1 Zr1 Zr1 135.1(4) 118_656 7_665 ?
C1 Zr1 Zr1 116.5(4) . 7_665 ?
C2 Zr1 Zr1 167.2(5) 118_656 7_665 ?
C2 Zr1 Zr1 121.1(5) . 7_665 ?
Zr1 Zr1 Zr1 60.0 10_656 7_665 ?
Zr1 O1 Zr1 106.0(6) 10_656 7_665 ?
Zr1 O1 Zr1 106.0(6) 10_656 . ?
Zr1 O1 Zr1 106.0(6) 7_665 . ?
Zr1 O2 Zr1 105.4(6) 10_656 . ?
Zr1 O2 H2O 127.3 10_656 . ?
Zr1 O2 H2O 127.3 . . ?
C4 O3 Zr1 130.9(17) . . ?
C1 C1 C2 111.4(13) 118_656 . ?
C1 C1 Zr1 74.7(4) 118_656 . ?
C2 C1 Zr1 75.5(11) . . ?
C1 C1 H1 124.0 118_656 . ?
C2 C1 H1 124.0 . . ?
Zr1 C1 H1 124.0 . . ?
C1 C2 C3 104(3) . . ?
C1 C2 Zr1 72.4(12) . . ?
C3 C2 Zr1 71.4(14) . . ?
C1 C2 H2 127.6 . . ?
C3 C2 H2 127.6 . . ?
Zr1 C2 H2 127.6 . . ?
C2 C3 C2 109(3) 118_656 . ?
C2 C3 Zr1 75.5(15) 118_656 . ?
C2 C3 Zr1 75.5(15) . . ?
C2 C3 H3 125.0 118_656 . ?
C2 C3 H3 125.0 . . ?
Zr1 C3 H3 125.0 . . ?
O3 C4 O3 126(3) . 115 ?
O3 C4 C5 124(2) . . ?
O3 C4 C5 110(2) 115 . ?
C6 C5 C10 120.0 . . ?
C6 C5 C4 133.0(19) . . ?
C10 C5 C4 107.0(19) . . ?
C5 C6 C7 120.0 . . ?
C5 C6 C11 120.2(8) . . ?
C7 C6 C11 119.7(8) . . ?
C8 C7 C6 120.0 . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C9 C8 C7 120.0 . . ?
C8 C9 C10 120.0 . . ?
C8 C9 C12 120.0(8) . . ?
C10 C9 C12 120.0(8) . . ?
C9 C10 C5 120.0 . . ?
C9 C10 H10 120.0 . . ?
C5 C10 H10 120.0 . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
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 2.096(8) . ?
Zr1 O2 2.104(8) 7_665 ?
Zr1 O2 2.104(8) . ?
Zr1 O3 2.176(11) 118_656 ?
Zr1 O3 2.176(11) . ?
Zr1 C3 2.47(3) . ?
Zr1 C1 2.481(17) 118_656 ?
Zr1 C1 2.481(17) . ?
Zr1 C2 2.52(2) 118_656 ?
Zr1 C2 2.52(2) . ?
Zr1 Zr1 3.347(4) 10_656 ?
Zr1 Zr1 3.347(4) 7_665 ?
O2 H2O 0.9500 . ?
O3 C4 1.271(14) . ?
C1 C1 1.31(3) 118_656 ?
C1 C2 1.38(2) . ?
C1 H1 1.0000 . ?
C2 C3 1.42(2) . ?
C2 H2 1.0000 . ?
C3 H3 1.0000 . ?
C4 C5 1.60(5) . ?
C5 C6 1.3900 . ?
C5 C10 1.3900 . ?
C6 C7 1.3900 . ?
C6 C11 1.68(4) . ?
C7 C8 1.3900 . ?
C7 H7 0.9500 . ?
C8 C9 1.3900 . ?
C9 C10 1.3900 . ?
C9 C12 1.68(4) . ?
C10 H10 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O2 H2O Cl1 0.95 2.14 3.069(14) 166.9 . yes
