#------------------------------------------------------------------------------
#$Date: 2016-11-06 03:47:42 +0200 (Sun, 06 Nov 2016) $
#$Revision: 187927 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/51/4125130.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_4125130
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 O8) (C16 H12 O6)4'
_chemical_formula_sum            'C64 H48 O40 Zr6'
_chemical_formula_weight         2004.34
_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                   24.263(4)
_cell_length_b                   24.263(4)
_cell_length_c                   14.615(3)
_cell_measurement_reflns_used    4480
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      26.4694
_cell_measurement_theta_min      2.3377
_cell_volume                     8604(3)
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0800
_diffrn_reflns_av_sigmaI/netI    0.0721
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            22231
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    0.393
_exptl_absorpt_correction_T_max  0.9961
_exptl_absorpt_correction_T_min  0.9961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    0.774
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Small pellet'
_exptl_crystal_F_000             1984
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_platon_squeeze_details
;
;
_refine_diff_density_max         0.909
_refine_diff_density_min         -0.670
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     112
_refine_ls_number_reflns         4577
_refine_ls_number_restraints     59
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0852
_refine_ls_R_factor_gt           0.0651
_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+34.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1488
_refine_ls_wR_factor_ref         0.1539
_reflns_number_gt                2991
_reflns_number_total             4577
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja6b04501_si_003.cif
_cod_data_source_block           PCN700(OMe)2
_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_sg_symbol_H-M      P4(2)/mmc
_cod_database_code               4125130
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 0.10038(3) 0.5000 0.0000 0.0254(2) Uani 1 4 d S . .
Zr2 Zr 0.0000 0.42775(2) 0.11979(5) 0.0373(2) Uani 1 2 d S . .
O5 O 0.0502(6) 0.4257(5) 0.0000 0.199(5) Uani 1 2 d S . .
O4 O 0.0500(5) 0.5000 0.1273(12) 0.248(8) Uani 1 2 d S . .
O3 O 0.0817(3) 0.3975(3) 0.1631(6) 0.193(3) Uani 1 1 d D . .
O2 O 0.1477(3) 0.4470(3) 0.0893(6) 0.193(3) Uani 1 1 d D . .
O6 O 0.0000 0.3386(5) 0.1148(10) 0.217(6) Uani 1 2 d S . .
O7 O 0.0000 0.4307(5) 0.2691(9) 0.202(5) Uani 1 2 d S . .
C8 C 0.1308(3) 0.4080(3) 0.1384(4) 0.231(8) Uani 1 1 d D A .
C5 C 0.1737(2) 0.36846(17) 0.1725(3) 0.297(4) Uani 1 1 d D . .
C2 C 0.25319(19) 0.2952(2) 0.2357(2) 0.297(4) Uani 1 1 d D . .
C6 C 0.2286(2) 0.3755(3) 0.1478(6) 0.297(4) Uani 0.606(8) 1 d PD A 1
H6A H 0.2389 0.4053 0.1094 0.356 Uiso 0.606(8) 1 calc PR A 1
C7 C 0.26833(19) 0.3389(3) 0.1795(6) 0.297(4) Uani 0.606(8) 1 d PD A 1
H7A H 0.3058 0.3437 0.1626 0.356 Uiso 0.606(8) 1 calc PR A 1
C4 C 0.15855(17) 0.3248(3) 0.2287(6) 0.297(4) Uani 0.606(8) 1 d PD A 1
H4A H 0.1210 0.3200 0.2456 0.356 Uiso 0.606(8) 1 calc PR A 1
C3 C 0.1983(2) 0.2882(3) 0.2603(5) 0.297(4) Uani 0.606(8) 1 d PDU A 1
O1 O 0.1824(4) 0.2415(6) 0.3204(11) 0.409(11) Uani 0.606(8) 1 d PDU A 1
C1 C 0.1239(6) 0.2317(13) 0.338(3) 0.409(11) Uani 0.606(8) 1 d PD A 1
H1A H 0.1199 0.1997 0.3789 0.614 Uiso 0.606(8) 1 calc PR A 1
H1B H 0.1047 0.2245 0.2806 0.614 Uiso 0.606(8) 1 calc PR A 1
H1C H 0.1078 0.2642 0.3678 0.614 Uiso 0.606(8) 1 calc PR A 1
C6B C 0.2272(3) 0.3712(4) 0.1388(7) 0.297(4) Uani 0.394(8) 1 d PD A 2
H6BA H 0.2366 0.3980 0.0941 0.356 Uiso 0.394(8) 1 calc PR A 2
C7B C 0.2669(2) 0.3346(4) 0.1703(7) 0.297(4) Uani 0.394(8) 1 d PD A 2
C4B C 0.1599(2) 0.3292(4) 0.2378(8) 0.297(4) Uani 0.394(8) 1 d PD A 2
H4BA H 0.1234 0.3273 0.2609 0.356 Uiso 0.394(8) 1 calc PR A 2
C3B C 0.1997(3) 0.2925(4) 0.2694(8) 0.297(4) Uani 0.394(8) 1 d PD A 2
H3BA H 0.1903 0.2657 0.3141 0.356 Uiso 0.394(8) 1 calc PR A 2
O1B O 0.3237(5) 0.3373(8) 0.1347(15) 0.409(11) Uani 0.394(8) 1 d PD A 2
C1B C 0.3419(11) 0.3901(11) 0.096(4) 0.409(11) Uani 0.394(8) 1 d PD A 2
H1BA H 0.3805 0.3872 0.0772 0.614 Uiso 0.394(8) 1 calc PR A 2
H1BB H 0.3382 0.4191 0.1425 0.614 Uiso 0.394(8) 1 calc PR A 2
H1BC H 0.3190 0.3993 0.0430 0.614 Uiso 0.394(8) 1 calc PR A 2
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
O5 Zr1 O5 111.9(8) 5_565 .
O5 Zr1 O2 78.7(4) 5_565 14_565
O5 Zr1 O2 142.2(3) . 14_565
O5 Zr1 O2 142.2(3) 5_565 11
O5 Zr1 O2 78.7(4) . 11
O2 Zr1 O2 115.8(4) 14_565 11
O5 Zr1 O2 78.7(4) 5_565 5_565
O5 Zr1 O2 142.2(3) . 5_565
O2 Zr1 O2 74.2(5) 14_565 5_565
O2 Zr1 O2 73.0(5) 11 5_565
O5 Zr1 O2 142.2(3) 5_565 .
O5 Zr1 O2 78.7(4) . .
O2 Zr1 O2 73.0(5) 14_565 .
O2 Zr1 O2 74.2(5) 11 .
O2 Zr1 O2 115.8(4) 5_565 .
O5 Zr1 O4 72.1(3) 5_565 .
O5 Zr1 O4 72.1(3) . .
O2 Zr1 O4 77.7(4) 14_565 .
O2 Zr1 O4 142.8(3) 11 .
O2 Zr1 O4 142.8(3) 5_565 .
O2 Zr1 O4 77.7(4) . .
O5 Zr1 O4 72.1(3) 5_565 11
O5 Zr1 O4 72.1(3) . 11
O2 Zr1 O4 142.8(3) 14_565 11
O2 Zr1 O4 77.7(4) 11 11
O2 Zr1 O4 77.7(4) 5_565 11
O2 Zr1 O4 142.8(3) . 11
O4 Zr1 O4 113.4(9) . 11
O5 Zr1 Zr2 91.5(3) 5_565 .
O5 Zr1 Zr2 35.9(2) . .
O2 Zr1 Zr2 111.6(2) 14_565 .
O2 Zr1 Zr2 112.1(2) 11 .
O2 Zr1 Zr2 167.6(2) 5_565 .
O2 Zr1 Zr2 76.6(2) . .
O4 Zr1 Zr2 36.3(2) . .
O4 Zr1 Zr2 92.1(4) 11 .
O5 Zr1 Zr2 91.5(3) 5_565 11
O5 Zr1 Zr2 35.8(2) . 11
O2 Zr1 Zr2 167.6(2) 14_565 11
O2 Zr1 Zr2 76.6(2) 11 11
O2 Zr1 Zr2 111.6(2) 5_565 11
O2 Zr1 Zr2 112.1(2) . 11
O4 Zr1 Zr2 92.1(4) . 11
O4 Zr1 Zr2 36.3(2) 11 11
Zr2 Zr1 Zr2 60.52(3) . 11
O5 Zr1 Zr2 35.9(2) 5_565 9_565
O5 Zr1 Zr2 91.5(3) . 9_565
O2 Zr1 Zr2 112.1(2) 14_565 9_565
O2 Zr1 Zr2 111.6(2) 11 9_565
O2 Zr1 Zr2 76.6(2) 5_565 9_565
O2 Zr1 Zr2 167.6(2) . 9_565
O4 Zr1 Zr2 92.1(4) . 9_565
O4 Zr1 Zr2 36.3(2) 11 9_565
Zr2 Zr1 Zr2 90.98(2) . 9_565
Zr2 Zr1 Zr2 60.61(2) 11 9_565
O5 Zr1 Zr2 35.9(2) 5_565 3_565
O5 Zr1 Zr2 91.5(3) . 3_565
O2 Zr1 Zr2 76.6(2) 14_565 3_565
O2 Zr1 Zr2 167.6(2) 11 3_565
O2 Zr1 Zr2 112.1(2) 5_565 3_565
O2 Zr1 Zr2 111.6(2) . 3_565
O4 Zr1 Zr2 36.3(2) . 3_565
O4 Zr1 Zr2 92.1(4) 11 3_565
Zr2 Zr1 Zr2 60.60(2) . 3_565
Zr2 Zr1 Zr2 90.98(2) 11 3_565
Zr2 Zr1 Zr2 60.52(3) 9_565 3_565
O4 Zr2 O4 69.2(6) . 3_565
O4 Zr2 O5 74.8(5) . .
O4 Zr2 O5 112.7(6) 3_565 .
O4 Zr2 O5 112.7(6) . 13
O4 Zr2 O5 74.8(5) 3_565 13
O5 Zr2 O5 69.6(6) . 13
O4 Zr2 O7 85.5(6) . .
O4 Zr2 O7 85.5(6) 3_565 .
O5 Zr2 O7 145.2(3) . .
O5 Zr2 O7 145.2(3) 13 .
O4 Zr2 O6 145.3(3) . .
O4 Zr2 O6 145.3(3) 3_565 .
O5 Zr2 O6 87.1(5) . .
O5 Zr2 O6 87.1(5) 13 .
O7 Zr2 O6 93.8(5) . .
O4 Zr2 O3 75.4(4) . .
O4 Zr2 O3 140.3(4) 3_565 .
O5 Zr2 O3 73.4(4) . .
O5 Zr2 O3 137.7(4) 13 .
O7 Zr2 O3 74.0(3) . .
O6 Zr2 O3 71.2(3) . .
O4 Zr2 O3 140.3(4) . 13
O4 Zr2 O3 75.4(4) 3_565 13
O5 Zr2 O3 137.7(4) . 13
O5 Zr2 O3 73.4(4) 13 13
O7 Zr2 O3 74.0(3) . 13
O6 Zr2 O3 71.2(3) . 13
O3 Zr2 O3 127.9(4) . 13
O4 Zr2 Zr1 38.1(4) . .
O4 Zr2 Zr1 90.6(4) 3_565 .
O5 Zr2 Zr1 36.7(3) . .
O5 Zr2 Zr1 89.9(3) 13 .
O7 Zr2 Zr1 119.1(2) . .
O6 Zr2 Zr1 119.2(2) . .
O3 Zr2 Zr1 71.5(2) . .
O3 Zr2 Zr1 160.4(2) 13 .
O4 Zr2 Zr1 90.6(4) . 9_565
O4 Zr2 Zr1 38.1(4) 3_565 9_565
O5 Zr2 Zr1 89.9(3) . 9_565
O5 Zr2 Zr1 36.7(3) 13 9_565
O7 Zr2 Zr1 119.1(2) . 9_565
O6 Zr2 Zr1 119.2(2) . 9_565
O3 Zr2 Zr1 160.4(2) . 9_565
O3 Zr2 Zr1 71.5(2) 13 9_565
Zr1 Zr2 Zr1 89.02(2) . 9_565
O4 Zr2 Zr2 93.0(5) . 11
O4 Zr2 Zr2 93.0(5) 3_565 11
O5 Zr2 Zr2 34.8(3) . 11
O5 Zr2 Zr2 34.8(3) 13 11
O7 Zr2 Zr2 178.1(3) . 11
O6 Zr2 Zr2 88.1(4) . 11
O3 Zr2 Zr2 106.7(2) . 11
O3 Zr2 Zr2 106.7(2) 13 11
Zr1 Zr2 Zr2 59.741(14) . 11
Zr1 Zr2 Zr2 59.740(14) 9_565 11
O4 Zr2 Zr2 34.8(3) . 3_565
O4 Zr2 Zr2 34.8(3) 3_565 3_565
O5 Zr2 Zr2 91.4(3) . 3_565
O5 Zr2 Zr2 91.4(3) 13 3_565
O7 Zr2 Zr2 88.1(3) . 3_565
O6 Zr2 Zr2 178.1(4) . 3_565
O3 Zr2 Zr2 109.4(2) . 3_565
O3 Zr2 Zr2 109.4(2) 13 3_565
Zr1 Zr2 Zr2 59.698(11) . 3_565
Zr1 Zr2 Zr2 59.698(11) 9_565 3_565
Zr2 Zr2 Zr2 90.0 11 3_565
Zr1 O5 Zr2 107.4(4) . .
Zr1 O5 Zr2 107.4(4) . 11
Zr2 O5 Zr2 110.3(6) . 11
Zr2 O4 Zr2 110.4(6) . 3_565
Zr2 O4 Zr1 105.6(6) . .
Zr2 O4 Zr1 105.6(6) 3_565 .
C8 O3 Zr2 133.9(6) . .
C8 O2 Zr1 128.2(6) . .
O2 C8 O3 128.3(7) . .
O2 C8 C5 116.3(6) . .
O3 C8 C5 115.4(6) . .
C4B C5 C6B 120.01(6) . .
C4B C5 C4 7.1(8) . .
C6B C5 C4 119.50(13) . .
C4B C5 C6 119.50(13) . .
C6B C5 C6 7.1(8) . .
C4 C5 C6 120.01(6) . .
C4B C5 C8 120.0(4) . .
C6B C5 C8 120.0(4) . .
C4 C5 C8 120.0(4) . .
C6 C5 C8 120.0(4) . .
C3B C2 C7 119.50(13) . .
C3B C2 C7B 120.01(6) . .
C7 C2 C7B 7.1(8) . .
C3B C2 C3 7.1(8) . .
C7 C2 C3 120.02(6) . .
C7B C2 C3 119.50(13) . .
C3B C2 C2 120.23(15) . 7
C7 C2 C2 120.17(14) . 7
C7B C2 C2 119.61(17) . 7
C3 C2 C2 119.66(13) . 7
C5 C6 C7 119.98(7) . .
C5 C6 H6A 120.0 . .
C7 C6 H6A 120.0 . .
C2 C7 C6 120.01(7) . .
C2 C7 H7A 120.0 . .
C6 C7 H7A 120.0 . .
C3 C4 C5 120.01(7) . .
C3 C4 H4A 120.0 . .
C5 C4 H4A 120.0 . .
C4 C3 C2 119.97(7) . .
C4 C3 O1 120.3(2) . .
C2 C3 O1 119.8(2) . .
C1 O1 C3 118.9(10) . .
O1 C1 H1A 109.5 . .
O1 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
O1 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C5 C6B C7B 120.00(7) . .
C5 C6B H6BA 120.0 . .
C7B C6B H6BA 120.0 . .
C6B C7B C2 119.99(7) . .
C6B C7B O1B 120.1(2) . .
C2 C7B O1B 119.9(2) . .
C5 C4B C3B 119.99(7) . .
C5 C4B H4BA 120.0 . .
C3B C4B H4BA 120.0 . .
C2 C3B C4B 120.00(7) . .
C2 C3B H3BA 120.0 . .
C4B C3B H3BA 120.0 . .
C7B O1B C1B 117.2(11) . .
O1B C1B H1BA 109.5 . .
O1B C1B H1BB 109.5 . .
H1BA C1B H1BB 109.5 . .
O1B C1B H1BC 109.5 . .
H1BA C1B H1BC 109.5 . .
H1BB C1B H1BC 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr1 O5 2.177(11) 5_565
Zr1 O5 2.177(11) .
Zr1 O2 2.163(7) 14_565
Zr1 O2 2.163(7) 11
Zr1 O2 2.163(7) 5_565
Zr1 O2 2.163(7) .
Zr1 O4 2.227(14) .
Zr1 O4 2.227(14) 11
Zr1 Zr2 3.4741(8) .
Zr1 Zr2 3.4742(8) 11
Zr1 Zr2 3.4742(8) 9_565
Zr1 Zr2 3.4742(8) 3_565
Zr2 O4 2.134(8) .
Zr2 O4 2.134(8) 3_565
Zr2 O5 2.133(8) .
Zr2 O5 2.133(8) 13
Zr2 O7 2.183(13) .
Zr2 O6 2.163(12) .
Zr2 O3 2.206(7) .
Zr2 O3 2.206(7) 13
Zr2 Zr1 3.4741(8) 9_565
Zr2 Zr2 3.5015(16) 11
Zr2 Zr2 3.5059(13) 3_565
O5 Zr2 2.133(8) 11
O4 Zr2 2.134(8) 3_565
O3 C8 1.270(8) .
O2 C8 1.257(8) .
C8 C5 1.500(5) .
C5 C4B 1.3901(9) .
C5 C6B 1.3901(9) .
C5 C4 1.3902(9) .
C5 C6 1.3901(9) .
C2 C3B 1.3899(9) .
C2 C7 1.3899(8) .
C2 C7B 1.3904(8) .
C2 C3 1.3906(9) .
C2 C2 1.502(4) 7
C6 C7 1.3904(9) .
C6 H6A 0.9500 .
C7 H7A 0.9500 .
C4 C3 1.3901(9) .
C4 H4A 0.9500 .
C3 O1 1.483(9) .
O1 C1 1.464(9) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C6B C7B 1.3902(9) .
C6B H6BA 0.9500 .
C7B O1B 1.473(10) .
C4B C3B 1.3903(9) .
C4B H4BA 0.9500 .
C3B H3BA 0.9500 .
O1B C1B 1.468(10) .
C1B H1BA 0.9800 .
C1B H1BB 0.9800 .
C1B H1BC 0.9800 .
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
O5 Zr1 Zr2 O4 -56.3(7) 5_565 .
O5 Zr1 Zr2 O4 176.7(8) . .
O2 Zr1 Zr2 O4 22.1(7) 14_565 .
O2 Zr1 Zr2 O4 154.0(7) 11 .
O2 Zr1 Zr2 O4 -94.0(13) 5_565 .
O2 Zr1 Zr2 O4 87.4(7) . .
O4 Zr1 Zr2 O4 -128.4(8) 11 .
Zr2 Zr1 Zr2 O4 -147.2(6) 11 .
Zr2 Zr1 Zr2 O4 -92.2(6) 9_565 .
Zr2 Zr1 Zr2 O4 -37.2(6) 3_565 .
O5 Zr1 Zr2 O4 -2.2(4) 5_565 3_565
O5 Zr1 Zr2 O4 -129.3(7) . 3_565
O2 Zr1 Zr2 O4 76.2(5) 14_565 3_565
O2 Zr1 Zr2 O4 -152.0(5) 11 3_565
O2 Zr1 Zr2 O4 -39.9(12) 5_565 3_565
O2 Zr1 Zr2 O4 141.5(5) . 3_565
O4 Zr1 Zr2 O4 54.1(6) . 3_565
O4 Zr1 Zr2 O4 -74.4(5) 11 3_565
Zr2 Zr1 Zr2 O4 -93.1(4) 11 3_565
Zr2 Zr1 Zr2 O4 -38.1(4) 9_565 3_565
Zr2 Zr1 Zr2 O4 16.8(4) 3_565 3_565
O5 Zr1 Zr2 O5 127.0(8) 5_565 .
O2 Zr1 Zr2 O5 -154.5(6) 14_565 .
O2 Zr1 Zr2 O5 -22.7(6) 11 .
O2 Zr1 Zr2 O5 89.4(13) 5_565 .
O2 Zr1 Zr2 O5 -89.2(6) . .
O4 Zr1 Zr2 O5 -176.7(8) . .
O4 Zr1 Zr2 O5 54.9(6) 11 .
Zr2 Zr1 Zr2 O5 36.2(6) 11 .
Zr2 Zr1 Zr2 O5 91.2(6) 9_565 .
Zr2 Zr1 Zr2 O5 146.1(6) 3_565 .
O5 Zr1 Zr2 O5 72.6(4) 5_565 13
O5 Zr1 Zr2 O5 -54.5(6) . 13
O2 Zr1 Zr2 O5 151.0(4) 14_565 13
O2 Zr1 Zr2 O5 -77.2(4) 11 13
O2 Zr1 Zr2 O5 34.9(12) 5_565 13
O2 Zr1 Zr2 O5 -143.7(4) . 13
O4 Zr1 Zr2 O5 128.9(7) . 13
O4 Zr1 Zr2 O5 0.4(4) 11 13
Zr2 Zr1 Zr2 O5 -18.3(3) 11 13
Zr2 Zr1 Zr2 O5 36.7(3) 9_565 13
Zr2 Zr1 Zr2 O5 91.6(3) 3_565 13
O5 Zr1 Zr2 O7 -87.4(4) 5_565 .
O5 Zr1 Zr2 O7 145.6(6) . .
O2 Zr1 Zr2 O7 -8.9(4) 14_565 .
O2 Zr1 Zr2 O7 122.9(4) 11 .
O2 Zr1 Zr2 O7 -125.0(12) 5_565 .
O2 Zr1 Zr2 O7 56.4(4) . .
O4 Zr1 Zr2 O7 -31.1(7) . .
O4 Zr1 Zr2 O7 -159.5(4) 11 .
Zr2 Zr1 Zr2 O7 -178.3(3) 11 .
Zr2 Zr1 Zr2 O7 -123.2(3) 9_565 .
Zr2 Zr1 Zr2 O7 -68.3(3) 3_565 .
O5 Zr1 Zr2 O6 159.1(4) 5_565 .
O5 Zr1 Zr2 O6 32.1(7) . .
O2 Zr1 Zr2 O6 -122.4(4) 14_565 .
O2 Zr1 Zr2 O6 9.4(4) 11 .
O2 Zr1 Zr2 O6 121.5(12) 5_565 .
O2 Zr1 Zr2 O6 -57.1(5) . .
O4 Zr1 Zr2 O6 -144.6(7) . .
O4 Zr1 Zr2 O6 87.0(4) 11 .
Zr2 Zr1 Zr2 O6 68.3(4) 11 .
Zr2 Zr1 Zr2 O6 123.3(4) 9_565 .
Zr2 Zr1 Zr2 O6 178.2(4) 3_565 .
O5 Zr1 Zr2 O3 -146.1(3) 5_565 .
O5 Zr1 Zr2 O3 86.9(6) . .
O2 Zr1 Zr2 O3 -67.6(3) 14_565 .
O2 Zr1 Zr2 O3 64.2(3) 11 .
O2 Zr1 Zr2 O3 176.3(12) 5_565 .
O2 Zr1 Zr2 O3 -2.3(4) . .
O4 Zr1 Zr2 O3 -89.8(7) . .
O4 Zr1 Zr2 O3 141.8(3) 11 .
Zr2 Zr1 Zr2 O3 123.1(2) 11 .
Zr2 Zr1 Zr2 O3 178.1(2) 9_565 .
Zr2 Zr1 Zr2 O3 -127.0(2) 3_565 .
O5 Zr1 Zr2 O3 41.4(7) 5_565 13
O5 Zr1 Zr2 O3 -85.6(9) . 13
O2 Zr1 Zr2 O3 119.8(8) 14_565 13
O2 Zr1 Zr2 O3 -108.3(8) 11 13
O2 Zr1 Zr2 O3 3.7(13) 5_565 13
O2 Zr1 Zr2 O3 -174.9(7) . 13
O4 Zr1 Zr2 O3 97.7(10) . 13
O4 Zr1 Zr2 O3 -30.8(7) 11 13
Zr2 Zr1 Zr2 O3 -49.5(7) 11 13
Zr2 Zr1 Zr2 O3 5.5(7) 9_565 13
Zr2 Zr1 Zr2 O3 60.5(7) 3_565 13
O5 Zr1 Zr2 Zr1 35.86(19) 5_565 9_565
O5 Zr1 Zr2 Zr1 -91.2(6) . 9_565
O2 Zr1 Zr2 Zr1 114.3(2) 14_565 9_565
O2 Zr1 Zr2 Zr1 -113.9(3) 11 9_565
O2 Zr1 Zr2 Zr1 -1.8(12) 5_565 9_565
O2 Zr1 Zr2 Zr1 179.6(3) . 9_565
O4 Zr1 Zr2 Zr1 92.2(6) . 9_565
O4 Zr1 Zr2 Zr1 -36.3(2) 11 9_565
Zr2 Zr1 Zr2 Zr1 -55.002(17) 11 9_565
Zr2 Zr1 Zr2 Zr1 0.0 9_565 9_565
Zr2 Zr1 Zr2 Zr1 54.934(19) 3_565 9_565
O5 Zr1 Zr2 Zr2 90.86(19) 5_565 11
O5 Zr1 Zr2 Zr2 -36.2(6) . 11
O2 Zr1 Zr2 Zr2 169.3(2) 14_565 11
O2 Zr1 Zr2 Zr2 -58.9(3) 11 11
O2 Zr1 Zr2 Zr2 53.2(12) 5_565 11
O2 Zr1 Zr2 Zr2 -125.4(3) . 11
O4 Zr1 Zr2 Zr2 147.2(6) . 11
O4 Zr1 Zr2 Zr2 18.7(2) 11 11
Zr2 Zr1 Zr2 Zr2 55.002(17) 9_565 11
Zr2 Zr1 Zr2 Zr2 109.937(11) 3_565 11
O5 Zr1 Zr2 Zr2 -19.08(19) 5_565 3_565
O5 Zr1 Zr2 Zr2 -146.1(6) . 3_565
O2 Zr1 Zr2 Zr2 59.4(2) 14_565 3_565
O2 Zr1 Zr2 Zr2 -168.8(3) 11 3_565
O2 Zr1 Zr2 Zr2 -56.7(12) 5_565 3_565
O2 Zr1 Zr2 Zr2 124.7(3) . 3_565
O4 Zr1 Zr2 Zr2 37.2(6) . 3_565
O4 Zr1 Zr2 Zr2 -91.2(2) 11 3_565
Zr2 Zr1 Zr2 Zr2 -109.937(11) 11 3_565
Zr2 Zr1 Zr2 Zr2 -54.934(19) 9_565 3_565
O5 Zr1 O5 Zr2 -59.4(5) 5_565 .
O2 Zr1 O5 Zr2 40.7(10) 14_565 .
O2 Zr1 O5 Zr2 158.6(6) 11 .
O2 Zr1 O5 Zr2 -159.4(3) 5_565 .
O2 Zr1 O5 Zr2 82.7(5) . .
O4 Zr1 O5 Zr2 2.1(5) . .
O4 Zr1 O5 Zr2 -120.8(7) 11 .
Zr2 Zr1 O5 Zr2 -118.7(9) 11 .
Zr2 Zr1 O5 Zr2 -89.6(5) 9_565 .
Zr2 Zr1 O5 Zr2 -29.1(5) 3_565 .
O5 Zr1 O5 Zr2 59.4(5) 5_565 11
O2 Zr1 O5 Zr2 159.4(3) 14_565 11
O2 Zr1 O5 Zr2 -82.7(5) 11 11
O2 Zr1 O5 Zr2 -40.7(10) 5_565 11
O2 Zr1 O5 Zr2 -158.6(6) . 11
O4 Zr1 O5 Zr2 120.8(7) . 11
O4 Zr1 O5 Zr2 -2.1(5) 11 11
Zr2 Zr1 O5 Zr2 118.7(9) . 11
Zr2 Zr1 O5 Zr2 29.1(5) 9_565 11
Zr2 Zr1 O5 Zr2 89.6(5) 3_565 11
O4 Zr2 O5 Zr1 -2.1(5) . .
O4 Zr2 O5 Zr1 57.1(6) 3_565 .
O5 Zr2 O5 Zr1 119.8(3) 13 .
O7 Zr2 O5 Zr1 -59.9(10) . .
O6 Zr2 O5 Zr1 -152.3(5) . .
O3 Zr2 O5 Zr1 -81.1(5) . .
O3 Zr2 O5 Zr1 150.2(4) 13 .
Zr1 Zr2 O5 Zr1 88.5(5) 9_565 .
Zr2 Zr2 O5 Zr1 116.8(8) 11 .
Zr2 Zr2 O5 Zr1 28.8(5) 3_565 .
O4 Zr2 O5 Zr2 -119.0(7) . 11
O4 Zr2 O5 Zr2 -59.8(6) 3_565 11
O5 Zr2 O5 Zr2 2.9(7) 13 11
O7 Zr2 O5 Zr2 -176.7(6) . 11
O6 Zr2 O5 Zr2 90.9(5) . 11
O3 Zr2 O5 Zr2 162.1(6) . 11
O3 Zr2 O5 Zr2 33.4(9) 13 11
Zr1 Zr2 O5 Zr2 -116.8(8) . 11
Zr1 Zr2 O5 Zr2 -28.4(5) 9_565 11
Zr2 Zr2 O5 Zr2 -88.0(5) 3_565 11
O4 Zr2 O4 Zr2 -6.3(10) 3_565 3_565
O5 Zr2 O4 Zr2 115.7(9) . 3_565
O5 Zr2 O4 Zr2 56.1(8) 13 3_565
O7 Zr2 O4 Zr2 -93.2(7) . 3_565
O6 Zr2 O4 Zr2 176.6(7) . 3_565
O3 Zr2 O4 Zr2 -167.8(8) . 3_565
O3 Zr2 O4 Zr2 -35.0(13) 13 3_565
Zr1 Zr2 O4 Zr2 113.7(11) . 3_565
Zr1 Zr2 O4 Zr2 26.0(7) 9_565 3_565
Zr2 Zr2 O4 Zr2 85.7(7) 11 3_565
O4 Zr2 O4 Zr1 -120.0(3) 3_565 .
O5 Zr2 O4 Zr1 2.1(5) . .
O5 Zr2 O4 Zr1 -57.6(6) 13 .
O7 Zr2 O4 Zr1 153.1(5) . .
O6 Zr2 O4 Zr1 63.0(13) . .
O3 Zr2 O4 Zr1 78.5(5) . .
O3 Zr2 O4 Zr1 -148.7(4) 13 .
Zr1 Zr2 O4 Zr1 -87.7(5) 9_565 .
Zr2 Zr2 O4 Zr1 -28.0(5) 11 .
Zr2 Zr2 O4 Zr1 -113.7(11) 3_565 .
O5 Zr1 O4 Zr2 119.1(8) 5_565 .
O5 Zr1 O4 Zr2 -2.0(5) . .
O2 Zr1 O4 Zr2 -159.0(6) 14_565 .
O2 Zr1 O4 Zr2 -42.2(11) 11 .
O2 Zr1 O4 Zr2 159.2(4) 5_565 .
O2 Zr1 O4 Zr2 -84.0(5) . .
O4 Zr1 O4 Zr2 58.5(5) 11 .
Zr2 Zr1 O4 Zr2 28.2(5) 11 .
Zr2 Zr1 O4 Zr2 88.8(5) 9_565 .
Zr2 Zr1 O4 Zr2 117.0(10) 3_565 .
O5 Zr1 O4 Zr2 2.0(5) 5_565 3_565
O5 Zr1 O4 Zr2 -119.1(8) . 3_565
O2 Zr1 O4 Zr2 84.0(5) 14_565 3_565
O2 Zr1 O4 Zr2 -159.2(4) 11 3_565
O2 Zr1 O4 Zr2 42.2(11) 5_565 3_565
O2 Zr1 O4 Zr2 159.0(6) . 3_565
O4 Zr1 O4 Zr2 -58.5(5) 11 3_565
Zr2 Zr1 O4 Zr2 -117.0(10) . 3_565
Zr2 Zr1 O4 Zr2 -88.8(5) 11 3_565
Zr2 Zr1 O4 Zr2 -28.2(5) 9_565 3_565
O4 Zr2 O3 C8 -43.2(8) . .
O4 Zr2 O3 C8 -70.9(11) 3_565 .
O5 Zr2 O3 C8 34.9(7) . .
O5 Zr2 O3 C8 64.6(9) 13 .
O7 Zr2 O3 C8 -132.7(8) . .
O6 Zr2 O3 C8 127.5(8) . .
O3 Zr2 O3 C8 173.2(3) 13 .
Zr1 Zr2 O3 C8 -3.6(6) . .
Zr1 Zr2 O3 C8 2.2(13) 9_565 .
Zr2 Zr2 O3 C8 45.5(7) 11 .
Zr2 Zr2 O3 C8 -50.6(7) 3_565 .
O5 Zr1 O2 C8 84.3(9) 5_565 .
O5 Zr1 O2 C8 -27.0(6) . .
O2 Zr1 O2 C8 127.6(5) 14_565 .
O2 Zr1 O2 C8 -108.4(6) 11 .
O2 Zr1 O2 C8 -170.0(8) 5_565 .
O4 Zr1 O2 C8 46.9(6) . .
O4 Zr1 O2 C8 -65.8(11) 11 .
Zr2 Zr1 O2 C8 9.6(6) . .
Zr2 Zr1 O2 C8 -40.4(7) 11 .
Zr2 Zr1 O2 C8 11.5(17) 9_565 .
Zr2 Zr1 O2 C8 60.0(7) 3_565 .
Zr1 O2 C8 O3 -16.7(5) . .
Zr1 O2 C8 C5 163.3(5) . .
Zr2 O3 C8 O2 12.9(5) . .
Zr2 O3 C8 C5 -167.1(5) . .
O2 C8 C5 C4B 170.4(8) . .
O3 C8 C5 C4B -9.6(8) . .
O2 C8 C5 C6B -9.6(8) . .
O3 C8 C5 C6B 170.4(8) . .
O2 C8 C5 C4 178.7(6) . .
O3 C8 C5 C4 -1.3(6) . .
O2 C8 C5 C6 -1.3(6) . .
O3 C8 C5 C6 178.7(6) . .
C4B C5 C6 C7 8.2(9) . .
C6B C5 C6 C7 -88.0(5) . .
C4 C5 C6 C7 -0.01(9) . .
C8 C5 C6 C7 -179.98(6) . .
C3B C2 C7 C6 -8.2(9) . .
C7B C2 C7 C6 87.9(4) . .
C3 C2 C7 C6 0.00(6) . .
C2 C2 C7 C6 175.5(3) 7 .
C5 C6 C7 C2 0.00(9) . .
C4B C5 C4 C3 -87.9(4) . .
C6B C5 C4 C3 8.2(9) . .
C6 C5 C4 C3 0.02(6) . .
C8 C5 C4 C3 179.99(4) . .
C5 C4 C3 C2 -0.01(3) . .
C5 C4 C3 O1 179.99(4) . .
C3B C2 C3 C4 87.9(5) . .
C7 C2 C3 C4 0.00(3) . .
C7B C2 C3 C4 -8.2(9) . .
C2 C2 C3 C4 -175.5(3) 7 .
C3B C2 C3 O1 -92.1(5) . .
C7 C2 C3 O1 180.00(4) . .
C7B C2 C3 O1 171.8(9) . .
C2 C2 C3 O1 4.5(3) 7 .
C4 C3 O1 C1 6(3) . .
C2 C3 O1 C1 -174(3) . .
C4B C5 C6B C7B 0.01(9) . .
C4 C5 C6B C7B -8.2(9) . .
C6 C5 C6B C7B 87.9(4) . .
C8 C5 C6B C7B -179.98(9) . .
C5 C6B C7B C2 0.00(9) . .
C5 C6B C7B O1B 180.00(6) . .
C3B C2 C7B C6B 0.00(6) . .
C7 C2 C7B C6B -87.9(5) . .
C3 C2 C7B C6B 8.2(9) . .
C2 C2 C7B C6B 175.5(3) 7 .
C3B C2 C7B O1B 180.00(4) . .
C7 C2 C7B O1B 92.1(4) . .
C3 C2 C7B O1B -171.8(9) . .
C2 C2 C7B O1B -4.5(3) 7 .
C6B C5 C4B C3B -0.01(6) . .
C4 C5 C4B C3B 87.9(5) . .
C6 C5 C4B C3B -8.2(9) . .
C8 C5 C4B C3B 179.98(8) . .
C7 C2 C3B C4B 8.2(9) . .
C7B C2 C3B C4B 0.00(3) . .
C3 C2 C3B C4B -88.0(4) . .
C2 C2 C3B C4B -175.5(3) 7 .
C5 C4B C3B C2 0.00(3) . .
C6B C7B O1B C1B 24(3) . .
C2 C7B O1B C1B -156(3) . .
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 -0.024 -0.017 -0.048 5311 1687 ' '
