#------------------------------------------------------------------------------
#$Date: 2016-11-06 03:47:42 +0200 (Sun, 06 Nov 2016) $
#$Revision: 187927 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/51/4125143.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_4125143
loop_
_publ_author_name
'Yuan, Shuai'
'Chen, Ying-Pin'
'Qin, Jun-Sheng'
'Lu, Weigang'
'Zou, Lanfang'
'Zhang, Qiang'
'Wang, Xuan'
'Sun, Xing'
'Zhou, Hong-Cai'
_publ_section_title
;
 Linker Installation: Engineering Pore Environment with Precisely Placed
 Functionalities in Zirconium MOFs.
;
_journal_issue                   28
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8912
_journal_page_last               8919
_journal_paper_doi               10.1021/jacs.6b04501
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety
'[Zr6 O8 O4 (O4)0.5] [C16 H12 O4]4 [C20 H12 O4]0.5'
_chemical_formula_sum            'C74 H54 O32 Zr6'
_chemical_formula_weight         2002.49
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           131
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4c 2'
_symmetry_space_group_name_H-M   'P 42/m m c'
_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            2
_cell_length_a                   24.378(10)
_cell_length_b                   24.378
_cell_length_c                   15.017(6)
_cell_measurement_reflns_used    1855
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      20.0258
_cell_measurement_theta_min      2.3085
_cell_volume                     8924(5)
_computing_cell_refinement       'SAINT+ ver. (Bruker, 2001)'
_computing_data_collection       'APEX2  (Bruker, 2008)'
_computing_data_reduction        'SAINT+ ver. (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1335
_diffrn_reflns_av_sigmaI/netI    0.1430
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            30878
_diffrn_reflns_theta_full        24.50
_diffrn_reflns_theta_max         24.50
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.375
_exptl_absorpt_correction_T_max  0.9634
_exptl_absorpt_correction_T_min  0.9634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    0.745
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1988
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         0.915
_refine_diff_density_min         -1.175
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     105
_refine_ls_number_reflns         3903
_refine_ls_number_restraints     83
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1316
_refine_ls_R_factor_gt           0.0772
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0300P)²+55.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1700
_refine_ls_wR_factor_ref         0.1794
_reflns_number_gt                1912
_reflns_number_total             3903
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja6b04501_si_002.cif
_cod_data_source_block           Compound6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 4125130--4125148.cif.
;
_cod_original_cell_volume        8925(5)
_cod_original_sg_symbol_H-M      P4(2)/mmc
_cod_database_code               4125143
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x, z+1/2'
'-x, -y, z'
'y, -x, z+1/2'
'x, -y, -z'
'-x, y, -z'
'y, x, -z+1/2'
'-y, -x, -z+1/2'
'-x, -y, -z'
'y, -x, -z-1/2'
'x, y, -z'
'-y, x, -z-1/2'
'-x, y, z'
'x, -y, z'
'-y, -x, z-1/2'
'y, x, z-1/2'
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 0.89903(5) 0.5000 0.5000 0.0359(5) Uani 1 4 d S . .
Zr2 Zr 1.0000 0.42703(4) 0.61706(8) 0.0427(4) Uani 1 2 d S . .
O2S O 1.0495(3) 0.5000 0.6197(6) 0.066(3) Uani 1 2 d S . .
O1S O 0.9499(3) 0.4281(4) 0.5000 0.074(3) Uani 1 2 d S . .
O1 O 0.85281(19) 0.4455(2) 0.5889(4) 0.0542(17) Uani 1 1 d . . .
O2 O 0.9180(2) 0.3962(2) 0.6629(4) 0.074(2) Uani 1 1 d . . .
O3S O 1.0000 0.4309(4) 0.7656(6) 0.088(3) Uani 1 2 d S . .
C1 C 0.8681(3) 0.4080(3) 0.6400(6) 0.066(3) Uani 1 1 d D . .
C2 C 0.8263(3) 0.3674(3) 0.6732(5) 0.172(3) Uani 1 1 d D . .
C3 C 0.7739(3) 0.3716(3) 0.6421(5) 0.172(3) Uani 1 1 d D . .
H3A H 0.7644 0.3994 0.6005 0.207 Uiso 1 1 calc R . .
C4 C 0.7334(3) 0.3336(3) 0.6726(5) 0.172(3) Uani 1 1 d D . .
C5 C 0.7466(3) 0.2942(3) 0.7325(4) 0.172(3) Uani 1 1 d D . .
C6 C 0.8021(3) 0.2895(4) 0.7633(7) 0.172(3) Uani 1 1 d D . .
H6A H 0.8122 0.2613 0.8037 0.207 Uiso 1 1 calc R . .
C7 C 0.8405(3) 0.3267(3) 0.7330(7) 0.172(3) Uani 1 1 d D . .
H7A H 0.8773 0.3242 0.7536 0.207 Uiso 1 1 calc R . .
C8 C 0.6760(3) 0.3395(4) 0.6350(7) 0.172(3) Uani 1 1 d D . .
H8A H 0.6749 0.3705 0.5934 0.258 Uiso 1 1 calc R . .
H8B H 0.6500 0.3460 0.6837 0.258 Uiso 1 1 calc R . .
H8C H 0.6658 0.3057 0.6035 0.258 Uiso 1 1 calc R . .
O11 O 1.0000 0.3352(7) 0.5776(4) 0.105(4) Uani 0.50 2 d SPD . 1
C11 C 1.0000 0.3145(6) 0.5000 0.105(4) Uani 0.50 4 d SPDU . 1
C12 C 1.0000 0.2534(6) 0.5000 0.105(4) Uani 0.50 4 d SPDU . 1
C13 C 1.0000 0.2245(6) 0.5812(12) 0.105(4) Uani 0.50 2 d SPDU . 1
H13A H 1.0000 0.2440 0.6360 0.126 Uiso 0.50 2 d SPR . 1
C14 C 1.0000 0.1676(7) 0.5791(11) 0.105(4) Uani 0.25 2 d SPDU . 1
C15 C 1.0000 0.1385(6) 0.5000 0.105(4) Uani 0.50 4 d SPDU . 1
C18 C 1.0000 0.1674(8) 0.4194(11) 0.105(4) Uani 0.25 2 d SPD . 1
H18A H 1.0000 0.1477 0.3639 0.126 Uiso 0.25 2 d SPR . 1
C19 C 1.0000 0.1369(8) 0.6658(11) 0.105(4) Uani 0.25 2 d SPD . 1
H19A H 1.0000 0.1625 0.7143 0.158 Uiso 0.25 2 d SPR . 1
H19B H 0.9679 0.1143 0.6692 0.158 Uiso 0.13 1 d PR . 1
H19C H 1.0321 0.1143 0.6692 0.158 Uiso 0.13 1 d PR . 1
C16 C 1.0000 0.0776(6) 0.5000 0.105(4) Uani 0.13 1 d PDU A 1
C17 C 1.0000 0.0287(6) 0.5000 0.105(4) Uani 0.50 4 d SPDU . 1
O11B O 1.0000 0.3389(9) 0.6027(17) 0.105(4) Uani 0.50 2 d SP . 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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'
H H 0.0000 0.0000 '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
O1S Zr1 O1S 109.4(5) 5_566 .
O1S Zr1 O2S 70.67(17) 5_566 3_765
O1S Zr1 O2S 70.67(17) . 3_765
O1S Zr1 O2S 70.67(17) 5_566 9_766
O1S Zr1 O2S 70.67(17) . 9_766
O2S Zr1 O2S 110.1(4) 3_765 9_766
O1S Zr1 O1 142.28(15) 5_566 .
O1S Zr1 O1 78.6(2) . .
O2S Zr1 O1 78.2(2) 3_765 .
O2S Zr1 O1 142.40(14) 9_766 .
O1S Zr1 O1 142.28(15) 5_566 11_556
O1S Zr1 O1 78.6(2) . 11_556
O2S Zr1 O1 142.40(14) 3_765 11_556
O2S Zr1 O1 78.2(2) 9_766 11_556
O1 Zr1 O1 74.9(3) . 11_556
O1S Zr1 O1 78.6(2) 5_566 14_565
O1S Zr1 O1 142.28(15) . 14_565
O2S Zr1 O1 78.2(2) 3_765 14_565
O2S Zr1 O1 142.40(14) 9_766 14_565
O1 Zr1 O1 74.6(3) . 14_565
O1 Zr1 O1 118.2(3) 11_556 14_565
O1S Zr1 O1 78.6(2) 5_566 5_566
O1S Zr1 O1 142.28(15) . 5_566
O2S Zr1 O1 142.40(14) 3_765 5_566
O2S Zr1 O1 78.2(2) 9_766 5_566
O1 Zr1 O1 118.2(3) . 5_566
O1 Zr1 O1 74.6(3) 11_556 5_566
O1 Zr1 O1 74.9(3) 14_565 5_566
O1S Zr1 Zr2 35.01(12) 5_566 3_765
O1S Zr1 Zr2 90.5(2) . 3_765
O2S Zr1 Zr2 35.67(11) 3_765 3_765
O2S Zr1 Zr2 90.52(19) 9_766 3_765
O1 Zr1 Zr2 111.26(15) . 3_765
O1 Zr1 Zr2 166.34(14) 11_556 3_765
O1 Zr1 Zr2 75.43(14) 14_565 3_765
O1 Zr1 Zr2 110.95(13) 5_566 3_765
O1S Zr1 Zr2 35.01(12) 5_566 9_766
O1S Zr1 Zr2 90.5(2) . 9_766
O2S Zr1 Zr2 90.52(19) 3_765 9_766
O2S Zr1 Zr2 35.67(11) 9_766 9_766
O1 Zr1 Zr2 166.34(14) . 9_766
O1 Zr1 Zr2 111.26(15) 11_556 9_766
O1 Zr1 Zr2 110.95(13) 14_565 9_766
O1 Zr1 Zr2 75.43(14) 5_566 9_766
Zr2 Zr1 Zr2 60.13(5) 3_765 9_766
O1S Zr1 Zr2 90.5(2) 5_566 11_556
O1S Zr1 Zr2 35.01(12) . 11_556
O2S Zr1 Zr2 90.52(19) 3_765 11_556
O2S Zr1 Zr2 35.67(11) 9_766 11_556
O1 Zr1 Zr2 110.95(13) . 11_556
O1 Zr1 Zr2 75.43(14) 11_556 11_556
O1 Zr1 Zr2 166.34(14) 14_565 11_556
O1 Zr1 Zr2 111.26(15) 5_566 11_556
Zr2 Zr1 Zr2 90.91(5) 3_765 11_556
Zr2 Zr1 Zr2 60.92(4) 9_766 11_556
O1S Zr1 Zr2 90.5(2) 5_566 .
O1S Zr1 Zr2 35.00(12) . .
O2S Zr1 Zr2 35.67(11) 3_765 .
O2S Zr1 Zr2 90.52(19) 9_766 .
O1 Zr1 Zr2 75.43(14) . .
O1 Zr1 Zr2 110.95(13) 11_556 .
O1 Zr1 Zr2 111.26(15) 14_565 .
O1 Zr1 Zr2 166.34(14) 5_566 .
Zr2 Zr1 Zr2 60.92(4) 3_765 .
Zr2 Zr1 Zr2 90.91(5) 9_766 .
Zr2 Zr1 Zr2 60.13(5) 11_556 .
O1S Zr2 O1S 69.6(3) . 13_755
O1S Zr2 O11B 86.0(6) . .
O1S Zr2 O11B 86.0(6) 13_755 .
O1S Zr2 O2S 108.9(4) . .
O1S Zr2 O2S 71.6(3) 13_755 .
O11B Zr2 O2S 145.62(17) . .
O1S Zr2 O2S 71.6(3) . 3_765
O1S Zr2 O2S 108.9(3) 13_755 3_765
O11B Zr2 O2S 145.62(17) . 3_765
O2S Zr2 O2S 68.3(3) . 3_765
O1S Zr2 O3S 145.09(16) . .
O1S Zr2 O3S 145.09(16) 13_755 .
O11B Zr2 O3S 98.1(7) . .
O2S Zr2 O3S 87.0(3) . .
O2S Zr2 O3S 87.0(3) 3_765 .
O1S Zr2 O2 75.4(3) . .
O1S Zr2 O2 139.9(2) 13_755 .
O11B Zr2 O2 72.4(3) . .
O2S Zr2 O2 140.5(2) . .
O2S Zr2 O2 76.8(2) 3_765 .
O3S Zr2 O2 73.0(2) . .
O1S Zr2 O2 139.9(2) . 13_755
O1S Zr2 O2 75.4(3) 13_755 13_755
O11B Zr2 O2 72.4(3) . 13_755
O2S Zr2 O2 76.8(2) . 13_755
O2S Zr2 O2 140.5(2) 3_765 13_755
O3S Zr2 O2 72.97(19) . 13_755
O2 Zr2 O2 125.9(3) . 13_755
O1S Zr2 O11 78.6(3) . .
O1S Zr2 O11 78.6(3) 13_755 .
O11B Zr2 O11 9.1(8) . .
O2S Zr2 O11 143.59(17) . .
O2S Zr2 O11 143.59(17) 3_765 .
O3S Zr2 O11 107.2(3) . .
O2 Zr2 O11 75.79(18) . .
O2 Zr2 O11 75.79(18) 13_755 .
O1S Zr2 Zr1 89.0(2) . 9_766
O1S Zr2 Zr1 35.12(19) 13_755 9_766
O11B Zr2 Zr1 117.0(4) . 9_766
O2S Zr2 Zr1 36.5(2) . 9_766
O2S Zr2 Zr1 89.0(2) 3_765 9_766
O3S Zr2 Zr1 118.64(15) . 9_766
O2 Zr2 Zr1 161.54(15) . 9_766
O2 Zr2 Zr1 72.48(15) 13_755 9_766
O11 Zr2 Zr1 111.22(15) . 9_766
O1S Zr2 Zr1 35.12(19) . .
O1S Zr2 Zr1 89.0(2) 13_755 .
O11B Zr2 Zr1 117.0(4) . .
O2S Zr2 Zr1 89.0(2) . .
O2S Zr2 Zr1 36.5(2) 3_765 .
O3S Zr2 Zr1 118.64(15) . .
O2 Zr2 Zr1 72.48(15) . .
O2 Zr2 Zr1 161.54(15) 13_755 .
O11 Zr2 Zr1 111.22(15) . .
Zr1 Zr2 Zr1 89.09(5) 9_766 .
O1S Zr2 Zr2 34.79(16) . 11_556
O1S Zr2 Zr2 34.79(16) 13_755 11_556
O11B Zr2 Zr2 84.3(7) . 11_556
O2S Zr2 Zr2 91.1(3) . 11_556
O2S Zr2 Zr2 91.1(3) 3_765 11_556
O3S Zr2 Zr2 177.6(2) . 11_556
O2 Zr2 Zr2 107.89(17) . 11_556
O2 Zr2 Zr2 107.89(17) 13_755 11_556
O11 Zr2 Zr2 75.2(2) . 11_556
Zr1 Zr2 Zr2 59.94(2) 9_766 11_556
Zr1 Zr2 Zr2 59.94(2) . 11_556
Zr2 O2S Zr2 111.7(3) 3_765 .
Zr2 O2S Zr1 107.8(3) 3_765 9_766
Zr2 O2S Zr1 107.8(3) . 9_766
Zr2 O1S Zr2 110.4(3) . 11_556
Zr2 O1S Zr1 109.9(3) . .
Zr2 O1S Zr1 109.9(3) 11_556 .
C1 O1 Zr1 131.5(4) . .
C1 O2 Zr2 132.8(5) . .
O1 C1 O2 127.2(6) . .
O1 C1 C2 118.8(8) . .
O2 C1 C2 113.6(8) . .
C3 C2 C7 120.7(7) . .
C3 C2 C1 118.1(7) . .
C7 C2 C1 121.2(7) . .
C2 C3 C4 119.3(7) . .
C2 C3 H3A 120.4 . .
C4 C3 H3A 120.4 . .
C5 C4 C3 120.5(6) . .
C5 C4 C8 122.3(5) . .
C3 C4 C8 117.2(5) . .
C4 C5 C6 119.7(6) . .
C4 C5 C5 123.0(5) . 8_666
C6 C5 C5 117.3(5) . 8_666
C7 C6 C5 118.7(7) . .
C7 C6 H6A 120.6 . .
C5 C6 H6A 120.6 . .
C6 C7 C2 121.1(7) . .
C6 C7 H7A 119.5 . .
C2 C7 H7A 119.5 . .
C4 C8 H8A 109.5 . .
C4 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C4 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C11 O11 Zr2 128.3(7) . .
O11 C11 O11 133.1(11) 11_556 .
O11 C11 C12 113.4(5) 11_556 .
O11 C11 C12 113.4(5) . .
C13 C12 C13 119.9(15) . 11_556
C13 C12 C11 120.0(8) . .
C13 C12 C11 120.0(8) 11_556 .
C18 C13 C14 0.9(12) 11_556 .
C18 C13 C12 119.7(16) 11_556 .
C14 C13 C12 118.8(16) . .
C18 C13 H13A 120.3 11_556 .
C14 C13 H13A 121.2 . .
C12 C13 H13A 120.0 . .
C18 C14 C15 136(10) 11_556 .
C18 C14 C13 102(10) 11_556 .
C15 C14 C13 122.0(14) . .
C18 C14 C19 17(10) 11_556 .
C15 C14 C19 119.3(11) . .
C13 C14 C19 118.6(12) . .
C14 C15 C14 118.4(16) . 6_756
C14 C15 C18 0.7(11) . 11_556
C14 C15 C18 119.1(13) 6_756 11_556
C14 C15 C18 119.1(13) . .
C14 C15 C18 0.7(11) 6_756 .
C18 C15 C18 119.7(18) 11_556 .
C14 C15 C16 120.8(8) . .
C14 C15 C16 120.8(8) 6_756 .
C18 C15 C16 120.1(9) 11_556 .
C18 C15 C16 120.1(9) . .
C14 C18 C13 77(10) 6_756 11_556
C14 C18 C15 43(10) 6_756 .
C13 C18 C15 120.5(14) 11_556 .
C14 C18 C19 163(10) 6_756 11_556
C13 C18 C19 119.8(14) 11_556 11_556
C15 C18 C19 119.7(14) . 11_556
C14 C18 H18A 163.0 6_756 .
C13 C18 H18A 119.6 11_556 .
C15 C18 H18A 119.9 . .
C19 C18 H18A 0.2 11_556 .
C18 C19 C14 0.3(10) 11_556 .
C18 C19 H19A 109.2 11_556 .
C14 C19 H19A 109.5 . .
C18 C19 H19B 109.6 11_556 .
C14 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C18 C19 H19C 109.6 11_556 .
C14 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C17 C16 C15 180.000(3) . .
C16 C17 C17 180.000(1) . 9_756
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr1 O1S 2.146(7) 5_566
Zr1 O1S 2.146(7) .
Zr1 O2S 2.193(8) 3_765
Zr1 O2S 2.193(8) 9_766
Zr1 O1 2.195(5) .
Zr1 O1 2.195(5) 11_556
Zr1 O1 2.195(5) 14_565
Zr1 O1 2.195(5) 5_566
Zr1 Zr2 3.5089(14) 3_765
Zr1 Zr2 3.5089(14) 9_766
Zr1 Zr2 3.5089(14) 11_556
Zr1 Zr2 3.5089(14) .
Zr2 O1S 2.140(4) .
Zr2 O1S 2.140(4) 13_755
Zr2 O11B 2.16(2) .
Zr2 O2S 2.149(4) .
Zr2 O2S 2.149(4) 3_765
Zr2 O3S 2.233(10) .
Zr2 O2 2.243(5) .
Zr2 O2 2.243(5) 13_755
Zr2 O11 2.316(16) .
Zr2 Zr1 3.5089(14) 9_766
Zr2 Zr2 3.516(3) 11_556
O2S Zr2 2.149(4) 3_765
O2S Zr1 2.193(8) 9_766
O1S Zr2 2.140(4) 11_556
O1 C1 1.250(9) .
O2 C1 1.298(9) .
C1 C2 1.506(2) .
C2 C3 1.365(8) .
C2 C7 1.383(8) .
C3 C4 1.428(7) .
C3 H3A 0.9500 .
C4 C5 1.355(7) .
C4 C8 1.517(8) .
C5 C6 1.434(7) .
C5 C5 1.502(14) 8_666
C6 C7 1.380(7) .
C6 H6A 0.9500 .
C7 H7A 0.9500 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
O11 C11 1.270(3) .
C11 O11 1.270(3) 11_556
C11 C12 1.488(5) .
C12 C13 1.408(13) .
C12 C13 1.408(13) 11_556
C13 C18 1.39(2) 11_556
C13 C14 1.388(15) .
C13 H13A 0.9500 .
C14 C18 0.02(3) 11_556
C14 C15 1.383(16) .
C14 C19 1.501(10) .
C15 C14 1.383(16) 6_756
C15 C18 1.400(17) 11_556
C15 C18 1.400(17) .
C15 C16 1.485(2) .
C18 C14 0.02(3) 6_756
C18 C13 1.39(2) 11_556
C18 C19 1.48(3) 11_556
C18 H18A 0.9600 .
C19 C18 1.48(3) 11_556
C19 H19A 0.9601 .
C19 H19B 0.9599 .
C19 H19C 0.9599 .
C16 C17 1.193(2) .
C17 C17 1.40(3) 9_756
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_4
O1S Zr1 Zr2 O1S -124.5(5) 5_566 .
O2S Zr1 Zr2 O1S -179.1(5) 3_765 .
O2S Zr1 Zr2 O1S -53.9(4) 9_766 .
O1 Zr1 Zr2 O1S 90.9(4) . .
O1 Zr1 Zr2 O1S 23.7(4) 11_556 .
O1 Zr1 Zr2 O1S 157.5(4) 14_565 .
O1 Zr1 Zr2 O1S -87.9(7) 5_566 .
Zr2 Zr1 Zr2 O1S -144.2(4) 3_765 .
Zr2 Zr1 Zr2 O1S -89.5(4) 9_766 .
Zr2 Zr1 Zr2 O1S -34.3(4) 11_556 .
O1S Zr1 Zr2 O1S -70.1(3) 5_566 13_755
O1S Zr1 Zr2 O1S 54.4(3) . 13_755
O2S Zr1 Zr2 O1S -124.7(4) 3_765 13_755
O2S Zr1 Zr2 O1S 0.6(2) 9_766 13_755
O1 Zr1 Zr2 O1S 145.3(2) . 13_755
O1 Zr1 Zr2 O1S 78.1(3) 11_556 13_755
O1 Zr1 Zr2 O1S -148.1(2) 14_565 13_755
O1 Zr1 Zr2 O1S -33.5(6) 5_566 13_755
Zr2 Zr1 Zr2 O1S -89.75(19) 3_765 13_755
Zr2 Zr1 Zr2 O1S -35.12(19) 9_766 13_755
Zr2 Zr1 Zr2 O1S 20.15(19) 11_556 13_755
O1S Zr1 Zr2 O11B -155.1(6) 5_566 .
O1S Zr1 Zr2 O11B -30.6(7) . .
O2S Zr1 Zr2 O11B 150.3(7) 3_765 .
O2S Zr1 Zr2 O11B -84.5(6) 9_766 .
O1 Zr1 Zr2 O11B 60.3(6) . .
O1 Zr1 Zr2 O11B -6.9(6) 11_556 .
O1 Zr1 Zr2 O11B 126.9(6) 14_565 .
O1 Zr1 Zr2 O11B -118.5(9) 5_566 .
Zr2 Zr1 Zr2 O11B -174.8(6) 3_765 .
Zr2 Zr1 Zr2 O11B -120.1(6) 9_766 .
Zr2 Zr1 Zr2 O11B -64.9(6) 11_556 .
O1S Zr1 Zr2 O2S 1.5(3) 5_566 .
O1S Zr1 Zr2 O2S 126.0(4) . .
O2S Zr1 Zr2 O2S -53.1(3) 3_765 .
O2S Zr1 Zr2 O2S 72.2(3) 9_766 .
O1 Zr1 Zr2 O2S -143.1(3) . .
O1 Zr1 Zr2 O2S 149.7(3) 11_556 .
O1 Zr1 Zr2 O2S -76.4(3) 14_565 .
O1 Zr1 Zr2 O2S 38.1(7) 5_566 .
Zr2 Zr1 Zr2 O2S -18.1(2) 3_765 .
Zr2 Zr1 Zr2 O2S 36.5(2) 9_766 .
Zr2 Zr1 Zr2 O2S 91.8(2) 11_556 .
O1S Zr1 Zr2 O2S 54.6(3) 5_566 3_765
O1S Zr1 Zr2 O2S 179.1(5) . 3_765
O2S Zr1 Zr2 O2S 125.3(4) 9_766 3_765
O1 Zr1 Zr2 O2S -90.0(4) . 3_765
O1 Zr1 Zr2 O2S -157.2(4) 11_556 3_765
O1 Zr1 Zr2 O2S -23.3(4) 14_565 3_765
O1 Zr1 Zr2 O2S 91.2(7) 5_566 3_765
Zr2 Zr1 Zr2 O2S 35.0(3) 3_765 3_765
Zr2 Zr1 Zr2 O2S 89.6(3) 9_766 3_765
Zr2 Zr1 Zr2 O2S 144.9(3) 11_556 3_765
O1S Zr1 Zr2 O3S 87.5(3) 5_566 .
O1S Zr1 Zr2 O3S -148.0(4) . .
O2S Zr1 Zr2 O3S 32.9(4) 3_765 .
O2S Zr1 Zr2 O3S 158.2(3) 9_766 .
O1 Zr1 Zr2 O3S -57.1(3) . .
O1 Zr1 Zr2 O3S -124.3(3) 11_556 .
O1 Zr1 Zr2 O3S 9.6(3) 14_565 .
O1 Zr1 Zr2 O3S 124.1(6) 5_566 .
Zr2 Zr1 Zr2 O3S 67.9(2) 3_765 .
Zr2 Zr1 Zr2 O3S 122.5(2) 9_766 .
Zr2 Zr1 Zr2 O3S 177.8(2) 11_556 .
O1S Zr1 Zr2 O2 146.0(2) 5_566 .
O1S Zr1 Zr2 O2 -89.4(4) . .
O2S Zr1 Zr2 O2 91.4(4) 3_765 .
O2S Zr1 Zr2 O2 -143.3(2) 9_766 .
O1 Zr1 Zr2 O2 1.4(2) . .
O1 Zr1 Zr2 O2 -65.7(2) 11_556 .
O1 Zr1 Zr2 O2 68.1(2) 14_565 .
O1 Zr1 Zr2 O2 -177.4(6) 5_566 .
Zr2 Zr1 Zr2 O2 126.40(18) 3_765 .
Zr2 Zr1 Zr2 O2 -178.97(18) 9_766 .
Zr2 Zr1 Zr2 O2 -123.70(18) 11_556 .
O1S Zr1 Zr2 O2 -38.1(6) 5_566 13_755
O1S Zr1 Zr2 O2 86.4(7) . 13_755
O2S Zr1 Zr2 O2 -92.7(6) 3_765 13_755
O2S Zr1 Zr2 O2 32.6(6) 9_766 13_755
O1 Zr1 Zr2 O2 177.3(6) . 13_755
O1 Zr1 Zr2 O2 110.1(6) 11_556 13_755
O1 Zr1 Zr2 O2 -116.1(6) 14_565 13_755
O1 Zr1 Zr2 O2 -1.5(8) 5_566 13_755
Zr2 Zr1 Zr2 O2 -57.7(5) 3_765 13_755
Zr2 Zr1 Zr2 O2 -3.1(5) 9_766 13_755
Zr2 Zr1 Zr2 O2 52.2(5) 11_556 13_755
O1S Zr1 Zr2 O11 -147.5(2) 5_566 .
O1S Zr1 Zr2 O11 -22.9(4) . .
O2S Zr1 Zr2 O11 157.9(4) 3_765 .
O2S Zr1 Zr2 O11 -76.8(2) 9_766 .
O1 Zr1 Zr2 O11 67.9(2) . .
O1 Zr1 Zr2 O11 0.8(2) 11_556 .
O1 Zr1 Zr2 O11 134.6(2) 14_565 .
O1 Zr1 Zr2 O11 -110.9(6) 5_566 .
Zr2 Zr1 Zr2 O11 -167.10(18) 3_765 .
Zr2 Zr1 Zr2 O11 -112.47(18) 9_766 .
Zr2 Zr1 Zr2 O11 -57.20(18) 11_556 .
O1S Zr1 Zr2 Zr1 -35.00(12) 5_566 9_766
O1S Zr1 Zr2 Zr1 89.5(4) . 9_766
O2S Zr1 Zr2 Zr1 -89.6(3) 3_765 9_766
O2S Zr1 Zr2 Zr1 35.67(11) 9_766 9_766
O1 Zr1 Zr2 Zr1 -179.61(15) . 9_766
O1 Zr1 Zr2 Zr1 113.23(16) 11_556 9_766
O1 Zr1 Zr2 Zr1 -112.95(14) 14_565 9_766
O1 Zr1 Zr2 Zr1 1.6(6) 5_566 9_766
Zr2 Zr1 Zr2 Zr1 -54.63(3) 3_765 9_766
Zr2 Zr1 Zr2 Zr1 0.0 9_766 9_766
Zr2 Zr1 Zr2 Zr1 55.27(3) 11_556 9_766
O1S Zr1 Zr2 Zr2 -90.28(12) 5_566 11_556
O1S Zr1 Zr2 Zr2 34.3(4) . 11_556
O2S Zr1 Zr2 Zr2 -144.9(3) 3_765 11_556
O2S Zr1 Zr2 Zr2 -19.60(11) 9_766 11_556
O1 Zr1 Zr2 Zr2 125.12(15) . 11_556
O1 Zr1 Zr2 Zr2 57.96(16) 11_556 11_556
O1 Zr1 Zr2 Zr2 -168.22(14) 14_565 11_556
O1 Zr1 Zr2 Zr2 -53.7(6) 5_566 11_556
Zr2 Zr1 Zr2 Zr2 -109.90(2) 3_765 11_556
Zr2 Zr1 Zr2 Zr2 -55.27(3) 9_766 11_556
O1S Zr2 O2S Zr2 58.0(4) . 3_765
O1S Zr2 O2S Zr2 117.8(5) 13_755 3_765
O11B Zr2 O2S Zr2 169.8(12) . 3_765
O2S Zr2 O2S Zr2 -2.3(5) 3_765 3_765
O3S Zr2 O2S Zr2 -90.2(4) . 3_765
O2 Zr2 O2S Zr2 -31.9(7) . 3_765
O2 Zr2 O2S Zr2 -163.4(5) 13_755 3_765
O11 Zr2 O2S Zr2 154.5(4) . 3_765
Zr1 Zr2 O2S Zr2 118.3(6) 9_766 3_765
Zr1 Zr2 O2S Zr2 28.5(4) . 3_765
Zr2 Zr2 O2S Zr2 88.4(4) 11_556 3_765
O1S Zr2 O2S Zr1 -60.3(3) . 9_766
O1S Zr2 O2S Zr1 -0.5(3) 13_755 9_766
O11B Zr2 O2S Zr1 51.5(14) . 9_766
O2S Zr2 O2S Zr1 -120.58(17) 3_765 9_766
O3S Zr2 O2S Zr1 151.5(3) . 9_766
O2 Zr2 O2S Zr1 -150.2(3) . 9_766
O2 Zr2 O2S Zr1 78.3(3) 13_755 9_766
O11 Zr2 O2S Zr1 36.2(7) . 9_766
Zr1 Zr2 O2S Zr1 -89.8(3) . 9_766
Zr2 Zr2 O2S Zr1 -29.9(3) 11_556 9_766
O1S Zr2 O1S Zr2 1.6(5) 13_755 11_556
O11B Zr2 O1S Zr2 -85.7(5) . 11_556
O2S Zr2 O1S Zr2 62.6(4) . 11_556
O2S Zr2 O1S Zr2 120.8(4) 3_765 11_556
O3S Zr2 O1S Zr2 175.8(4) . 11_556
O2 Zr2 O1S Zr2 -158.5(4) . 11_556
O2 Zr2 O1S Zr2 -29.3(7) 13_755 11_556
O11 Zr2 O1S Zr2 -80.4(4) . 11_556
Zr1 Zr2 O1S Zr2 31.5(3) 9_766 11_556
Zr1 Zr2 O1S Zr2 121.4(6) . 11_556
O1S Zr2 O1S Zr1 -119.8(2) 13_755 .
O11B Zr2 O1S Zr1 153.0(5) . .
O2S Zr2 O1S Zr1 -58.7(4) . .
O2S Zr2 O1S Zr1 -0.5(3) 3_765 .
O3S Zr2 O1S Zr1 54.4(8) . .
O2 Zr2 O1S Zr1 80.2(3) . .
O2 Zr2 O1S Zr1 -150.6(2) 13_755 .
O11 Zr2 O1S Zr1 158.2(4) . .
Zr1 Zr2 O1S Zr1 -89.9(3) 9_766 .
Zr2 Zr2 O1S Zr1 -121.4(6) 11_556 .
O1S Zr1 O1S Zr2 60.8(3) 5_566 .
O2S Zr1 O1S Zr2 0.5(3) 3_765 .
O2S Zr1 O1S Zr2 121.2(4) 9_766 .
O1 Zr1 O1S Zr2 -80.8(3) . .
O1 Zr1 O1S Zr2 -157.5(4) 11_556 .
O1 Zr1 O1S Zr2 -35.6(7) 14_565 .
O1 Zr1 O1S Zr2 157.3(2) 5_566 .
Zr2 Zr1 O1S Zr2 30.8(3) 3_765 .
Zr2 Zr1 O1S Zr2 90.9(3) 9_766 .
Zr2 Zr1 O1S Zr2 121.7(6) 11_556 .
O1S Zr1 O1S Zr2 -60.8(3) 5_566 11_556
O2S Zr1 O1S Zr2 -121.2(4) 3_765 11_556
O2S Zr1 O1S Zr2 -0.5(3) 9_766 11_556
O1 Zr1 O1S Zr2 157.5(4) . 11_556
O1 Zr1 O1S Zr2 80.8(3) 11_556 11_556
O1 Zr1 O1S Zr2 -157.3(2) 14_565 11_556
O1 Zr1 O1S Zr2 35.6(7) 5_566 11_556
Zr2 Zr1 O1S Zr2 -90.9(3) 3_765 11_556
Zr2 Zr1 O1S Zr2 -30.8(3) 9_766 11_556
Zr2 Zr1 O1S Zr2 -121.7(6) . 11_556
O1S Zr1 O1 C1 -77.3(9) 5_566 .
O1S Zr1 O1 C1 29.7(7) . .
O2S Zr1 O1 C1 -42.6(7) 3_765 .
O2S Zr1 O1 C1 65.1(9) 9_766 .
O1 Zr1 O1 C1 110.9(7) 11_556 .
O1 Zr1 O1 C1 -123.5(7) 14_565 .
O1 Zr1 O1 C1 173.6(8) 5_566 .
Zr2 Zr1 O1 C1 -56.3(7) 3_765 .
Zr2 Zr1 O1 C1 -7.7(12) 9_766 .
Zr2 Zr1 O1 C1 43.4(8) 11_556 .
Zr2 Zr1 O1 C1 -6.1(7) . .
O1S Zr2 O2 C1 -34.5(8) . .
O1S Zr2 O2 C1 -64.3(9) 13_755 .
O11B Zr2 O2 C1 -125.0(11) . .
O2S Zr2 O2 C1 67.7(10) . .
O2S Zr2 O2 C1 39.6(8) 3_765 .
O3S Zr2 O2 C1 130.4(8) . .
O2 Zr2 O2 C1 -176.5(6) 13_755 .
O11 Zr2 O2 C1 -116.2(8) . .
Zr1 Zr2 O2 C1 -1.3(12) 9_766 .
Zr1 Zr2 O2 C1 1.9(7) . .
Zr2 Zr2 O2 C1 -47.3(8) 11_556 .
Zr1 O1 C1 O2 10.0(14) . .
Zr1 O1 C1 C2 -163.0(3) . .
Zr2 O2 C1 O1 -7.3(14) . .
Zr2 O2 C1 C2 166.1(4) . .
O1 C1 C2 C3 3.4(7) . .
O2 C1 C2 C3 -170.6(7) . .
O1 C1 C2 C7 -177.1(7) . .
O2 C1 C2 C7 8.9(7) . .
C7 C2 C3 C4 0.6(4) . .
C1 C2 C3 C4 -179.9(2) . .
C2 C3 C4 C5 0.7(6) . .
C2 C3 C4 C8 -179.2(3) . .
C3 C4 C5 C6 -2.1(7) . .
C8 C4 C5 C6 177.8(5) . .
C3 C4 C5 C5 179.6(6) . 8_666
C8 C4 C5 C5 -0.5(9) . 8_666
C4 C5 C6 C7 2.2(8) . .
C5 C5 C6 C7 -179.4(7) 8_666 .
C5 C6 C7 C2 -0.9(8) . .
C3 C2 C7 C6 -0.5(6) . .
C1 C2 C7 C6 -180.0(4) . .
O1S Zr2 O11 C11 35.58(18) . .
O1S Zr2 O11 C11 -35.59(18) 13_755 .
O11B Zr2 O11 C11 180.000(9) . .
O2S Zr2 O11 C11 -70.9(5) . .
O2S Zr2 O11 C11 70.9(5) 3_765 .
O3S Zr2 O11 C11 180.000(1) . .
O2 Zr2 O11 C11 113.25(17) . .
O2 Zr2 O11 C11 -113.25(17) 13_755 .
Zr1 Zr2 O11 C11 -48.81(7) 9_766 .
Zr1 Zr2 O11 C11 48.81(7) . .
Zr2 Zr2 O11 C11 0.000(2) 11_556 .
Zr2 O11 C11 O11 0.000(5) . 11_556
Zr2 O11 C11 C12 180.000(1) . .
O11 C11 C12 C13 180.000(3) 11_556 .
O11 C11 C12 C13 0.000(3) . .
O11 C11 C12 C13 0.000(2) 11_556 11_556
O11 C11 C12 C13 180.000(2) . 11_556
C13 C12 C13 C18 0.000(5) 11_556 11_556
C11 C12 C13 C18 180.000(3) . 11_556
C13 C12 C13 C14 0.000(4) 11_556 .
C11 C12 C13 C14 180.000(3) . .
C12 C13 C14 C18 180.00(16) . 11_556
C18 C13 C14 C15 180.00(18) 11_556 .
C12 C13 C14 C15 0.000(5) . .
C18 C13 C14 C19 0.00(17) 11_556 .
C12 C13 C14 C19 180.000(5) . .
C18 C14 C15 C14 180.0(2) 11_556 6_756
C13 C14 C15 C14 0.000(6) . 6_756
C19 C14 C15 C14 180.000(4) . 6_756
C13 C14 C15 C18 180.0(3) . 11_556
C19 C14 C15 C18 0.0(3) . 11_556
C18 C14 C15 C18 180.0(2) 11_556 .
C13 C14 C15 C18 0.000(4) . .
C19 C14 C15 C18 180.000(3) . .
C18 C14 C15 C16 0.0(2) 11_556 .
C13 C14 C15 C16 180.000(3) . .
C19 C14 C15 C16 0.000(2) . .
C14 C15 C18 C14 0.00(18) . 6_756
C18 C15 C18 C14 0.00(18) 11_556 6_756
C16 C15 C18 C14 180.00(18) . 6_756
C14 C15 C18 C13 0.000(3) . 11_556
C14 C15 C18 C13 0.0(2) 6_756 11_556
C18 C15 C18 C13 0.000(3) 11_556 11_556
C16 C15 C18 C13 180.000(3) . 11_556
C14 C15 C18 C19 180.000(2) . 11_556
C14 C15 C18 C19 180.0(2) 6_756 11_556
C18 C15 C18 C19 180.000(2) 11_556 11_556
C16 C15 C18 C19 0.000(4) . 11_556
C15 C14 C19 C18 180.0(13) . 11_556
C13 C14 C19 C18 0.0(13) . 11_556
C14 C15 C16 C17 0(31) . .
C14 C15 C16 C17 0(31) 6_756 .
C18 C15 C16 C17 0(31) 11_556 .
C18 C15 C16 C17 0(31) . .
C15 C16 C17 C17 0(100) . 9_756
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.009 0.169 -0.038 5757 2246 ' '
