#------------------------------------------------------------------------------
#$Date: 2017-11-07 02:14:41 +0200 (Tue, 07 Nov 2017) $
#$Revision: 202640 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/42/4514211.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_4514211
loop_
_publ_author_name
'Qin, Jun-Sheng'
'Yuan, Shuai'
'Alsalme, Ali'
'Zhou, Hong-Cai'
_publ_section_title
;
 Flexible Zirconium MOF as the Crystalline Sponge for Coordinative
 Alignment of Dicarboxylates.
;
_journal_issue                   39
_journal_name_full               'ACS applied materials & interfaces'
_journal_page_first              33408
_journal_page_last               33412
_journal_paper_doi               10.1021/acsami.6b16264
_journal_volume                  9
_journal_year                    2017
_chemical_formula_sum            'C160 H104 O80 Zr12'
_chemical_formula_weight         4401.07
_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            1
_cell_length_a                   23.637(5)
_cell_length_b                   23.637
_cell_length_c                   16.995(4)
_cell_measurement_reflns_used    940
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      18.9380
_cell_measurement_theta_min      2.2689
_cell_volume                     9495(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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1658
_diffrn_reflns_av_sigmaI/netI    0.1170
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            36595
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.58
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    0.360
_exptl_absorpt_correction_T_max  0.9649
_exptl_absorpt_correction_T_min  0.9649
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.770
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Blocky
_exptl_crystal_F_000             2184
_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         2.501
_refine_diff_density_min         -5.133
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         5955
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1291
_refine_ls_R_factor_gt           0.0931
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1512P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2516
_refine_ls_wR_factor_ref         0.2691
_reflns_number_gt                3342
_reflns_number_total             5955
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            am6b16264_si_002.cif
_cod_data_source_block           PCN-700-DOBDC
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to
/home/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.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 4514210--4514215.cif.
;
_cod_original_sg_symbol_H-M      P42/mmc
_cod_database_code               4514211
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
Zr1 Zr 0.92565(3) 0.5000 0.60331(4) 0.0296(2) Uani 1 2 d S
Zr2 Zr 1.0000 0.39596(4) 0.5000 0.0265(3) Uani 1 4 d S
C1 C 0.9063(5) 0.6358(5) 0.6292(8) 0.1317(17) Uani 1 1 d .
C2 C 0.8697(5) 0.6787(4) 0.6625(8) 0.1317(17) Uani 1 1 d .
C3 C 0.8282(4) 0.6621(4) 0.7149(7) 0.1317(17) Uani 1 1 d .
H3 H 0.8231 0.6228 0.7245 0.158 Uiso 1 1 calc R
C4 C 0.7934(4) 0.7008(4) 0.7545(7) 0.1317(17) Uani 1 1 d .
H4 H 0.7663 0.6893 0.7926 0.158 Uiso 1 1 calc R
C5 C 0.8015(5) 0.7592(4) 0.7332(8) 0.1317(17) Uani 1 1 d .
C6 C 0.8408(5) 0.7751(4) 0.6867(8) 0.1317(17) Uani 1 1 d .
C7 C 0.8750(5) 0.7336(4) 0.6430(8) 0.1317(17) Uani 1 1 d .
H7 H 0.9001 0.7453 0.6024 0.158 Uiso 1 1 calc R
C9 C 0.8021(10) 0.5000 0.6618(14) 0.175(3) Uani 0.50 2 d SPD
C10 C 0.8254(10) 0.5000 0.7521(15) 0.175(3) Uani 0.50 2 d SPD
C11 C 0.8824(9) 0.5000 0.7728(16) 0.175(3) Uani 0.50 2 d SPD
C12 C 0.9050(9) 0.5000 0.8501(15) 0.175(3) Uani 0.50 2 d SPD
H12 H 0.9442 0.5000 0.8623 0.209 Uiso 0.50 2 calc SPR
C13 C 0.7818(8) 0.5000 0.8086(13) 0.175(3) Uani 0.50 2 d SPD
H13 H 0.7422 0.5000 0.7984 0.209 Uiso 0.50 2 calc SPR
C14 C 0.8065(7) 0.5000 0.8791(11) 0.175(3) Uani 0.50 2 d SPD
C15 C 0.8608(7) 0.5000 0.9070(9) 0.175(3) Uani 0.50 2 d SPD
C16 C 0.8717(8) 0.5000 1.0000 0.175(3) Uani 1 4 d SD
C27 C 0.8363(4) 0.8328(4) 0.6373(6) 0.1317(17) Uani 1 1 d .
H27A H 0.8687 0.8359 0.6017 0.197 Uiso 1 1 calc R
H27B H 0.8361 0.8651 0.6735 0.197 Uiso 1 1 calc R
H27C H 0.8012 0.8327 0.6066 0.197 Uiso 1 1 calc R
O1 O 1.05636(18) 0.34768(17) 0.4226(3) 0.0478(11) Uani 1 1 d .
O2 O 0.9256(3) 0.4492(3) 0.5000 0.071(2) Uani 1 2 d S
O3 O 1.0000 0.4495(3) 0.6062(5) 0.071(2) Uani 1 2 d S
O4 O 0.8956(2) 0.5858(2) 0.6444(4) 0.0847(18) Uani 1 1 d .
O5 O 0.8339(5) 0.5000 0.6020(6) 0.175(3) Uani 1 2 d SD
O6 O 0.9284(4) 0.5000 0.7312(7) 0.175(3) Uani 1 2 d SD
O7 O 0.7485(8) 0.5000 0.6544(12) 0.175(3) Uani 0.50 2 d SPD
O8 O 0.8351(7) 0.5000 1.0557(11) 0.175(3) Uani 0.50 2 d SPD
O9 O 0.9245(6) 0.5000 1.0000 0.175(3) Uani 1 4 d SD
O10 O 0.7573(7) 0.5000 0.9174(11) 0.175(3) Uani 0.50 2 d SPD
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
O3 Zr1 O3 68.3(3) 3_765 .
O3 Zr1 O2 109.7(3) 3_765 .
O3 Zr1 O2 72.7(3) . .
O3 Zr1 O2 72.7(3) 3_765 5_566
O3 Zr1 O2 109.7(3) . 5_566
O2 Zr1 O2 68.8(3) . 5_566
O3 Zr1 O5 145.82(16) 3_765 .
O3 Zr1 O5 145.82(17) . .
O2 Zr1 O5 89.5(3) . .
O2 Zr1 O5 89.5(3) 5_566 .
O3 Zr1 O6 87.2(3) 3_765 .
O3 Zr1 O6 87.2(3) . .
O2 Zr1 O6 145.58(14) . .
O2 Zr1 O6 145.58(14) 5_566 .
O5 Zr1 O6 92.3(4) . .
O3 Zr1 O4 75.5(2) 3_765 .
O3 Zr1 O4 139.2(2) . .
O2 Zr1 O4 139.6(2) . .
O2 Zr1 O4 75.4(2) 5_566 .
O5 Zr1 O4 71.84(18) . .
O6 Zr1 O4 72.57(18) . .
O3 Zr1 O4 139.2(2) 3_765 14_565
O3 Zr1 O4 75.5(2) . 14_565
O2 Zr1 O4 75.4(2) . 14_565
O2 Zr1 O4 139.6(2) 5_566 14_565
O5 Zr1 O4 71.84(18) . 14_565
O6 Zr1 O4 72.57(18) . 14_565
O4 Zr1 O4 127.6(3) . 14_565
O3 Zr1 Zr2 89.5(2) 3_765 .
O3 Zr1 Zr2 36.94(19) . .
O2 Zr1 Zr2 35.77(17) . .
O2 Zr1 Zr2 89.04(19) 5_566 .
O5 Zr1 Zr2 119.84(16) . .
O6 Zr1 Zr2 119.14(15) . .
O4 Zr1 Zr2 160.89(13) . .
O4 Zr1 Zr2 71.47(13) 14_565 .
O3 Zr1 Zr2 36.94(19) 3_765 9_766
O3 Zr1 Zr2 89.5(2) . 9_766
O2 Zr1 Zr2 89.04(19) . 9_766
O2 Zr1 Zr2 35.77(17) 5_566 9_766
O5 Zr1 Zr2 119.84(16) . 9_766
O6 Zr1 Zr2 119.14(15) . 9_766
O4 Zr1 Zr2 71.47(13) . 9_766
O4 Zr1 Zr2 160.89(13) 14_565 9_766
Zr2 Zr1 Zr2 89.42(3) . 9_766
O3 Zr1 Zr1 91.3(2) 3_765 11_556
O3 Zr1 Zr1 91.3(2) . 11_556
O2 Zr1 Zr1 34.38(14) . 11_556
O2 Zr1 Zr1 34.38(14) 5_566 11_556
O5 Zr1 Zr1 89.4(3) . 11_556
O6 Zr1 Zr1 178.3(3) . 11_556
O4 Zr1 Zr1 108.00(16) . 11_556
O4 Zr1 Zr1 108.00(16) 14_565 11_556
Zr2 Zr1 Zr1 59.848(14) . 11_556
Zr2 Zr1 Zr1 59.848(13) 9_766 11_556
O3 Zr1 Zr1 34.20(16) 3_765 3_765
O3 Zr1 Zr1 34.20(17) . 3_765
O2 Zr1 Zr1 90.1(2) . 3_765
O2 Zr1 Zr1 90.1(2) 5_566 3_765
O5 Zr1 Zr1 179.4(3) . 3_765
O6 Zr1 Zr1 88.3(3) . 3_765
O4 Zr1 Zr1 108.35(15) . 3_765
O4 Zr1 Zr1 108.35(15) 14_565 3_765
Zr2 Zr1 Zr1 59.818(14) . 3_765
Zr2 Zr1 Zr1 59.818(14) 9_766 3_765
Zr1 Zr1 Zr1 90.0 11_556 3_765
O2 Zr2 O2 108.9(4) 13_755 .
O2 Zr2 O1 142.84(12) 13_755 13_755
O2 Zr2 O1 79.0(2) . 13_755
O2 Zr2 O1 79.0(2) 13_755 .
O2 Zr2 O1 142.84(12) . .
O1 Zr2 O1 74.8(2) 13_755 .
O2 Zr2 O1 79.0(2) 13_755 11_556
O2 Zr2 O1 142.84(12) . 11_556
O1 Zr2 O1 117.3(2) 13_755 11_556
O1 Zr2 O1 73.7(2) . 11_556
O2 Zr2 O1 142.84(12) 13_755 6_756
O2 Zr2 O1 79.0(2) . 6_756
O1 Zr2 O1 73.7(2) 13_755 6_756
O1 Zr2 O1 117.3(2) . 6_756
O1 Zr2 O1 74.8(2) 11_556 6_756
O2 Zr2 O3 70.50(15) 13_755 11_556
O2 Zr2 O3 70.50(15) . 11_556
O1 Zr2 O3 78.9(2) 13_755 11_556
O1 Zr2 O3 78.9(2) . 11_556
O1 Zr2 O3 142.19(12) 11_556 11_556
O1 Zr2 O3 142.19(11) 6_756 11_556
O2 Zr2 O3 70.50(15) 13_755 .
O2 Zr2 O3 70.50(15) . .
O1 Zr2 O3 142.19(11) 13_755 .
O1 Zr2 O3 142.19(11) . .
O1 Zr2 O3 78.9(2) 11_556 .
O1 Zr2 O3 78.9(2) 6_756 .
O3 Zr2 O3 109.9(4) 11_556 .
O2 Zr2 Zr1 35.10(10) 13_755 3_765
O2 Zr2 Zr1 89.99(19) . 3_765
O1 Zr2 Zr1 166.65(12) 13_755 3_765
O1 Zr2 Zr1 111.23(11) . 3_765
O1 Zr2 Zr1 76.07(12) 11_556 3_765
O1 Zr2 Zr1 111.73(12) 6_756 3_765
O3 Zr2 Zr1 90.42(19) 11_556 3_765
O3 Zr2 Zr1 35.40(11) . 3_765
O2 Zr2 Zr1 89.99(19) 13_755 .
O2 Zr2 Zr1 35.10(10) . .
O1 Zr2 Zr1 111.23(11) 13_755 .
O1 Zr2 Zr1 166.65(12) . .
O1 Zr2 Zr1 111.73(12) 11_556 .
O1 Zr2 Zr1 76.07(12) 6_756 .
O3 Zr2 Zr1 90.42(19) 11_556 .
O3 Zr2 Zr1 35.40(11) . .
Zr1 Zr2 Zr1 60.36(3) 3_765 .
O2 Zr2 Zr1 35.10(10) 13_755 9_766
O2 Zr2 Zr1 89.99(19) . 9_766
O1 Zr2 Zr1 111.73(12) 13_755 9_766
O1 Zr2 Zr1 76.07(12) . 9_766
O1 Zr2 Zr1 111.23(11) 11_556 9_766
O1 Zr2 Zr1 166.65(12) 6_756 9_766
O3 Zr2 Zr1 35.40(11) 11_556 9_766
O3 Zr2 Zr1 90.42(19) . 9_766
Zr1 Zr2 Zr1 60.30(3) 3_765 9_766
Zr1 Zr2 Zr1 90.58(3) . 9_766
O2 Zr2 Zr1 89.99(19) 13_755 11_556
O2 Zr2 Zr1 35.10(10) . 11_556
O1 Zr2 Zr1 76.07(12) 13_755 11_556
O1 Zr2 Zr1 111.73(12) . 11_556
O1 Zr2 Zr1 166.65(12) 11_556 11_556
O1 Zr2 Zr1 111.23(11) 6_756 11_556
O3 Zr2 Zr1 35.40(11) 11_556 11_556
O3 Zr2 Zr1 90.42(19) . 11_556
Zr1 Zr2 Zr1 90.58(3) 3_765 11_556
Zr1 Zr2 Zr1 60.30(3) . 11_556
Zr1 Zr2 Zr1 60.36(3) 9_766 11_556
O4 C1 O1 124.5(8) . 9_766
O4 C1 C2 117.7(10) . .
O1 C1 C2 117.2(10) 9_766 .
C7 C2 C3 120.0(9) . .
C7 C2 C1 121.5(10) . .
C3 C2 C1 118.5(10) . .
C2 C3 C4 122.7(10) . .
C2 C3 H3 118.6 . .
C4 C3 H3 118.6 . .
C3 C4 C5 115.2(9) . .
C3 C4 H4 122.4 . .
C5 C4 H4 122.4 . .
C6 C5 C4 122.4(9) . .
C6 C5 C5 121.1(10) . 7_556
C4 C5 C5 116.5(8) . 7_556
C5 C6 C7 121.1(10) . .
C5 C6 C27 121.7(10) . .
C7 C6 C27 109.8(9) . .
C2 C7 C6 117.8(10) . .
C2 C7 H7 121.1 . .
C6 C7 H7 121.1 . .
O5 C9 O7 121(2) . .
O5 C9 C10 124(2) . .
O7 C9 C10 115.4(19) . .
C11 C10 C13 122(2) . .
C11 C10 C9 124(2) . .
C13 C10 C9 113.2(18) . .
O6 C11 C10 132(2) . .
O6 C11 C12 100.9(18) . .
C10 C11 C12 127(2) . .
C11 C12 C15 110.8(18) . .
C11 C12 H12 124.6 . .
C15 C12 H12 124.6 . .
C14 C13 C10 106.9(15) . .
C14 C13 H13 126.5 . .
C10 C13 H13 126.5 . .
O8 C14 C13 174.6(18) 11_557 .
O8 C14 O10 92.1(14) 11_557 .
C13 C14 O10 93.3(16) . .
O8 C14 C15 38.4(12) 11_557 .
C13 C14 C15 136.3(13) . .
O10 C14 C15 130.5(14) . .
O8 C15 C14 66.4(14) 11_557 .
O8 C15 C12 177(2) 11_557 .
C14 C15 C12 116.9(14) . .
O8 C15 C16 53.1(11) 11_557 .
C14 C15 C16 119.5(13) . .
C12 C15 C16 123.6(15) . .
O9 C16 O8 132.5(11) . 11_557
O9 C16 O8 132.5(11) . .
O8 C16 O8 95(2) 11_557 .
O9 C16 C15 99.2(9) . .
O8 C16 C15 33.2(10) 11_557 .
O8 C16 C15 128.3(18) . .
O9 C16 C15 99.2(9) . 11_557
O8 C16 C15 128.3(18) 11_557 11_557
O8 C16 C15 33.2(10) . 11_557
C15 C16 C15 161.5(18) . 11_557
C6 C27 H27A 109.5 . .
C6 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C6 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C1 O1 Zr2 131.2(5) 9_766 .
Zr1 O2 Zr1 111.2(3) . 11_556
Zr1 O2 Zr2 109.1(2) . .
Zr1 O2 Zr2 109.1(2) 11_556 .
Zr1 O3 Zr1 111.6(3) 3_765 .
Zr1 O3 Zr2 107.7(2) 3_765 .
Zr1 O3 Zr2 107.7(2) . .
C1 O4 Zr1 136.8(6) . .
C9 O5 Zr1 125.9(14) . .
C11 O6 Zr1 121.3(14) . .
C15 O8 C16 93.7(16) 11_557 .
C15 O8 C14 75.2(15) 11_557 11_557
C16 O8 C14 169(2) . 11_557
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr1 O3 2.125(4) 3_765
Zr1 O3 2.125(4) .
Zr1 O2 2.127(4) .
Zr1 O2 2.127(4) 5_566
Zr1 O5 2.168(11) .
Zr1 O6 2.175(13) .
Zr1 O4 2.261(5) .
Zr1 O4 2.261(5) 14_565
Zr1 Zr2 3.4955(9) .
Zr1 Zr2 3.4955(9) 9_766
Zr1 Zr1 3.5115(16) 11_556
Zr1 Zr1 3.5146(16) 3_765
Zr2 O2 2.163(6) 13_755
Zr2 O2 2.163(6) .
Zr2 O1 2.193(4) 13_755
Zr2 O1 2.193(4) .
Zr2 O1 2.193(4) 11_556
Zr2 O1 2.193(4) 6_756
Zr2 O3 2.205(7) 11_556
Zr2 O3 2.205(7) .
Zr2 Zr1 3.4955(9) 3_765
Zr2 Zr1 3.4955(9) 9_766
Zr2 Zr1 3.4955(9) 11_556
C1 O4 1.236(12) .
C1 O1 1.306(12) 9_766
C1 C2 1.449(12) .
C2 C7 1.346(13) .
C2 C3 1.382(13) .
C3 C4 1.402(11) .
C3 H3 0.9500 .
C4 C5 1.440(13) .
C4 H4 0.9500 .
C5 C6 1.276(13) .
C5 C5 1.527(16) 7_556
C6 C7 1.472(12) .
C6 C27 1.606(14) .
C7 H7 0.9500 .
C9 O5 1.265(17) .
C9 O7 1.274(17) .
C9 C10 1.63(4) .
C10 C11 1.393(17) .
C10 C13 1.409(17) .
C11 O6 1.30(2) .
C11 C12 1.418(18) .
C12 C15 1.423(16) .
C12 H12 0.9500 .
C13 C14 1.332(16) .
C13 H13 0.9500 .
C14 O8 1.30(2) 11_557
C14 O10 1.333(5) .
C14 C15 1.370(14) .
C15 O8 0.88(2) 11_557
C15 C16 1.601(15) .
C16 O9 1.248(15) .
C16 O8 1.283(13) 11_557
C16 O8 1.283(13) .
C16 C15 1.601(15) 11_557
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
O1 C1 1.306(12) 9_766
O2 Zr1 2.127(4) 11_556
O3 Zr1 2.125(4) 3_765
O8 C15 0.88(2) 11_557
O8 C14 1.30(2) 11_557
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
O3 Zr1 Zr2 O2 -1.8(2) 3_765 13_755
O3 Zr1 Zr2 O2 -54.8(3) . 13_755
O2 Zr1 Zr2 O2 124.3(4) . 13_755
O2 Zr1 Zr2 O2 70.9(2) 5_566 13_755
O5 Zr1 Zr2 O2 159.7(3) . 13_755
O6 Zr1 Zr2 O2 -88.4(3) . 13_755
O4 Zr1 Zr2 O2 35.8(5) . 13_755
O4 Zr1 Zr2 O2 -145.1(2) 14_565 13_755
Zr2 Zr1 Zr2 O2 35.10(11) 9_766 13_755
Zr1 Zr1 Zr2 O2 90.00(11) 11_556 13_755
Zr1 Zr1 Zr2 O2 -19.75(11) 3_765 13_755
O3 Zr1 Zr2 O2 -126.1(4) 3_765 .
O3 Zr1 Zr2 O2 -179.1(5) . .
O2 Zr1 Zr2 O2 -53.4(3) 5_566 .
O5 Zr1 Zr2 O2 35.4(4) . .
O6 Zr1 Zr2 O2 147.3(4) . .
O4 Zr1 Zr2 O2 -88.5(6) . .
O4 Zr1 Zr2 O2 90.6(4) 14_565 .
Zr2 Zr1 Zr2 O2 -89.2(3) 9_766 .
Zr1 Zr1 Zr2 O2 -34.3(3) 11_556 .
Zr1 Zr1 Zr2 O2 -144.0(3) 3_765 .
O3 Zr1 Zr2 O1 -150.6(2) 3_765 13_755
O3 Zr1 Zr2 O1 156.4(3) . 13_755
O2 Zr1 Zr2 O1 -24.5(3) . 13_755
O2 Zr1 Zr2 O1 -77.9(2) 5_566 13_755
O5 Zr1 Zr2 O1 11.0(3) . 13_755
O6 Zr1 Zr2 O1 122.9(3) . 13_755
O4 Zr1 Zr2 O1 -113.0(5) . 13_755
O4 Zr1 Zr2 O1 66.1(2) 14_565 13_755
Zr2 Zr1 Zr2 O1 -113.65(13) 9_766 13_755
Zr1 Zr1 Zr2 O1 -58.75(13) 11_556 13_755
Zr1 Zr1 Zr2 O1 -168.49(13) 3_765 13_755
O3 Zr1 Zr2 O1 -35.7(5) 3_765 .
O3 Zr1 Zr2 O1 -88.7(6) . .
O2 Zr1 Zr2 O1 90.4(6) . .
O2 Zr1 Zr2 O1 37.0(5) 5_566 .
O5 Zr1 Zr2 O1 125.8(5) . .
O6 Zr1 Zr2 O1 -122.3(5) . .
O4 Zr1 Zr2 O1 1.9(7) . .
O4 Zr1 Zr2 O1 -179.0(5) 14_565 .
Zr2 Zr1 Zr2 O1 1.2(5) 9_766 .
Zr1 Zr1 Zr2 O1 56.1(5) 11_556 .
Zr1 Zr1 Zr2 O1 -53.6(5) 3_765 .
O3 Zr1 Zr2 O1 76.3(2) 3_765 11_556
O3 Zr1 Zr2 O1 23.3(3) . 11_556
O2 Zr1 Zr2 O1 -157.6(3) . 11_556
O2 Zr1 Zr2 O1 149.0(2) 5_566 11_556
O5 Zr1 Zr2 O1 -122.2(3) . 11_556
O6 Zr1 Zr2 O1 -10.3(3) . 11_556
O4 Zr1 Zr2 O1 113.9(5) . 11_556
O4 Zr1 Zr2 O1 -67.0(2) 14_565 11_556
Zr2 Zr1 Zr2 O1 113.19(12) 9_766 11_556
Zr1 Zr1 Zr2 O1 168.09(12) 11_556 11_556
Zr1 Zr1 Zr2 O1 58.34(12) 3_765 11_556
O3 Zr1 Zr2 O1 143.3(2) 3_765 6_756
O3 Zr1 Zr2 O1 90.4(3) . 6_756
O2 Zr1 Zr2 O1 -90.5(3) . 6_756
O2 Zr1 Zr2 O1 -143.9(2) 5_566 6_756
O5 Zr1 Zr2 O1 -55.1(3) . 6_756
O6 Zr1 Zr2 O1 56.8(3) . 6_756
O4 Zr1 Zr2 O1 -179.0(5) . 6_756
O4 Zr1 Zr2 O1 0.1(2) 14_565 6_756
Zr2 Zr1 Zr2 O1 -179.71(12) 9_766 6_756
Zr1 Zr1 Zr2 O1 -124.81(12) 11_556 6_756
Zr1 Zr1 Zr2 O1 125.44(12) 3_765 6_756
O3 Zr1 Zr2 O3 -72.3(2) 3_765 11_556
O3 Zr1 Zr2 O3 -125.3(4) . 11_556
O2 Zr1 Zr2 O3 53.8(3) . 11_556
O2 Zr1 Zr2 O3 0.4(2) 5_566 11_556
O5 Zr1 Zr2 O3 89.2(3) . 11_556
O6 Zr1 Zr2 O3 -158.9(3) . 11_556
O4 Zr1 Zr2 O3 -34.7(5) . 11_556
O4 Zr1 Zr2 O3 144.4(2) 14_565 11_556
Zr2 Zr1 Zr2 O3 -35.40(11) 9_766 11_556
Zr1 Zr1 Zr2 O3 19.50(11) 11_556 11_556
Zr1 Zr1 Zr2 O3 -90.24(11) 3_765 11_556
O3 Zr1 Zr2 O3 53.0(3) 3_765 .
O2 Zr1 Zr2 O3 179.1(5) . .
O2 Zr1 Zr2 O3 125.7(4) 5_566 .
O5 Zr1 Zr2 O3 -145.5(4) . .
O6 Zr1 Zr2 O3 -33.6(4) . .
O4 Zr1 Zr2 O3 90.6(6) . .
O4 Zr1 Zr2 O3 -90.3(4) 14_565 .
Zr2 Zr1 Zr2 O3 89.9(3) 9_766 .
Zr1 Zr1 Zr2 O3 144.8(3) 11_556 .
Zr1 Zr1 Zr2 O3 35.1(3) 3_765 .
O3 Zr1 Zr2 Zr1 17.91(19) 3_765 3_765
O3 Zr1 Zr2 Zr1 -35.1(3) . 3_765
O2 Zr1 Zr2 Zr1 144.0(3) . 3_765
O2 Zr1 Zr2 Zr1 90.62(17) 5_566 3_765
O5 Zr1 Zr2 Zr1 179.5(2) . 3_765
O6 Zr1 Zr2 Zr1 -68.7(2) . 3_765
O4 Zr1 Zr2 Zr1 55.5(5) . 3_765
O4 Zr1 Zr2 Zr1 -125.38(18) 14_565 3_765
Zr2 Zr1 Zr2 Zr1 54.849(19) 9_766 3_765
Zr1 Zr1 Zr2 Zr1 109.745(14) 11_556 3_765
O3 Zr1 Zr2 Zr1 -36.94(19) 3_765 9_766
O3 Zr1 Zr2 Zr1 -89.9(3) . 9_766
O2 Zr1 Zr2 Zr1 89.2(3) . 9_766
O2 Zr1 Zr2 Zr1 35.77(17) 5_566 9_766
O5 Zr1 Zr2 Zr1 124.6(3) . 9_766
O6 Zr1 Zr2 Zr1 -123.5(2) . 9_766
O4 Zr1 Zr2 Zr1 0.7(5) . 9_766
O4 Zr1 Zr2 Zr1 179.77(18) 14_565 9_766
Zr2 Zr1 Zr2 Zr1 0.0 9_766 9_766
Zr1 Zr1 Zr2 Zr1 54.90(2) 11_556 9_766
Zr1 Zr1 Zr2 Zr1 -54.849(19) 3_765 9_766
O3 Zr1 Zr2 Zr1 -91.84(19) 3_765 11_556
O3 Zr1 Zr2 Zr1 -144.8(3) . 11_556
O2 Zr1 Zr2 Zr1 34.3(3) . 11_556
O2 Zr1 Zr2 Zr1 -19.12(17) 5_566 11_556
O5 Zr1 Zr2 Zr1 69.7(2) . 11_556
O6 Zr1 Zr2 Zr1 -178.4(2) . 11_556
O4 Zr1 Zr2 Zr1 -54.2(5) . 11_556
O4 Zr1 Zr2 Zr1 124.87(18) 14_565 11_556
Zr2 Zr1 Zr2 Zr1 -54.90(2) 9_766 11_556
Zr1 Zr1 Zr2 Zr1 -109.745(14) 3_765 11_556
O4 C1 C2 C7 -173.6(13) . .
O1 C1 C2 C7 -2(2) 9_766 .
O4 C1 C2 C3 6(2) . .
O1 C1 C2 C3 177.3(12) 9_766 .
C7 C2 C3 C4 -5(2) . .
C1 C2 C3 C4 175.3(13) . .
C2 C3 C4 C5 3.6(19) . .
C3 C4 C5 C6 -6(2) . .
C3 C4 C5 C5 172.2(13) . 7_556
C4 C5 C6 C7 9(2) . .
C5 C5 C6 C7 -168.7(14) 7_556 .
C4 C5 C6 C27 155.9(12) . .
C5 C5 C6 C27 -22(2) 7_556 .
C3 C2 C7 C6 8(2) . .
C1 C2 C7 C6 -172.6(13) . .
C5 C6 C7 C2 -10(2) . .
C27 C6 C7 C2 -160.4(12) . .
O5 C9 C10 C11 0.000(6) . .
O7 C9 C10 C11 180.000(5) . .
O5 C9 C10 C13 180.000(5) . .
O7 C9 C10 C13 0.000(5) . .
C13 C10 C11 O6 180.000(5) . .
C9 C10 C11 O6 0.000(8) . .
C13 C10 C11 C12 0.000(7) . .
C9 C10 C11 C12 180.000(6) . .
O6 C11 C12 C15 180.000(5) . .
C10 C11 C12 C15 0.000(8) . .
C11 C10 C13 C14 0.000(5) . .
C9 C10 C13 C14 180.000(5) . .
C10 C13 C14 O8 0.00(5) . 11_557
C10 C13 C14 O10 180.000(3) . .
C10 C13 C14 C15 0.000(7) . .
C13 C14 C15 O8 180.000(7) . 11_557
O10 C14 C15 O8 0.000(6) . 11_557
O8 C14 C15 C12 180.000(7) 11_557 .
C13 C14 C15 C12 0.000(5) . .
O10 C14 C15 C12 180.000(6) . .
O8 C14 C15 C16 0.000(6) 11_557 .
C13 C14 C15 C16 180.000(4) . .
O10 C14 C15 C16 0.000(5) . .
C11 C12 C15 O8 180.00(8) . 11_557
C11 C12 C15 C14 0.000(5) . .
C11 C12 C15 C16 180.000(5) . .
O8 C15 C16 O9 180.000(5) 11_557 .
C14 C15 C16 O9 180.000(3) . .
C12 C15 C16 O9 0.000(3) . .
C14 C15 C16 O8 0.000(7) . 11_557
C12 C15 C16 O8 180.000(5) . 11_557
O8 C15 C16 O8 0.000(7) 11_557 .
C14 C15 C16 O8 0.000(6) . .
C12 C15 C16 O8 180.000(4) . .
O8 C15 C16 C15 0.000(11) 11_557 11_557
C14 C15 C16 C15 0.000(10) . 11_557
C12 C15 C16 C15 180.000(9) . 11_557
O2 Zr2 O1 C1 -36.0(10) 13_755 9_766
O2 Zr2 O1 C1 70.8(11) . 9_766
O1 Zr2 O1 C1 117.4(10) 13_755 9_766
O1 Zr2 O1 C1 -117.6(10) 11_556 9_766
O1 Zr2 O1 C1 179.6(10) 6_756 9_766
O3 Zr2 O1 C1 36.0(10) 11_556 9_766
O3 Zr2 O1 C1 -72.2(11) . 9_766
Zr1 Zr2 O1 C1 -50.1(10) 3_765 9_766
Zr1 Zr2 O1 C1 -1.4(13) . 9_766
Zr1 Zr2 O1 C1 -0.1(10) 9_766 9_766
Zr1 Zr2 O1 C1 49.5(10) 11_556 9_766
O3 Zr1 O2 Zr1 -61.3(4) 3_765 11_556
O3 Zr1 O2 Zr1 -119.9(4) . 11_556
O2 Zr1 O2 Zr1 0.1(5) 5_566 11_556
O5 Zr1 O2 Zr1 89.8(3) . 11_556
O6 Zr1 O2 Zr1 -177.0(4) . 11_556
O4 Zr1 O2 Zr1 29.2(6) . 11_556
O4 Zr1 O2 Zr1 161.1(4) 14_565 11_556
Zr2 Zr1 O2 Zr1 -120.4(5) . 11_556
Zr2 Zr1 O2 Zr1 -30.1(3) 9_766 11_556
Zr1 Zr1 O2 Zr1 -89.9(3) 3_765 11_556
O3 Zr1 O2 Zr2 59.1(3) 3_765 .
O3 Zr1 O2 Zr2 0.6(3) . .
O2 Zr1 O2 Zr2 120.57(17) 5_566 .
O5 Zr1 O2 Zr2 -149.8(3) . .
O6 Zr1 O2 Zr2 -56.5(7) . .
O4 Zr1 O2 Zr2 149.7(2) . .
O4 Zr1 O2 Zr2 -78.4(3) 14_565 .
Zr2 Zr1 O2 Zr2 90.3(3) 9_766 .
Zr1 Zr1 O2 Zr2 120.4(5) 11_556 .
Zr1 Zr1 O2 Zr2 30.5(3) 3_765 .
O2 Zr2 O2 Zr1 -60.9(3) 13_755 .
O1 Zr2 O2 Zr1 156.8(3) 13_755 .
O1 Zr2 O2 Zr1 -157.5(2) . .
O1 Zr2 O2 Zr1 35.8(6) 11_556 .
O1 Zr2 O2 Zr1 81.4(3) 6_756 .
O3 Zr2 O2 Zr1 -121.2(4) 11_556 .
O3 Zr2 O2 Zr1 -0.6(3) . .
Zr1 Zr2 O2 Zr1 -30.7(3) 3_765 .
Zr1 Zr2 O2 Zr1 -91.0(3) 9_766 .
Zr1 Zr2 O2 Zr1 -121.7(5) 11_556 .
O2 Zr2 O2 Zr1 60.9(3) 13_755 11_556
O1 Zr2 O2 Zr1 -81.4(3) 13_755 11_556
O1 Zr2 O2 Zr1 -35.8(6) . 11_556
O1 Zr2 O2 Zr1 157.5(2) 11_556 11_556
O1 Zr2 O2 Zr1 -156.8(3) 6_756 11_556
O3 Zr2 O2 Zr1 0.6(3) 11_556 11_556
O3 Zr2 O2 Zr1 121.2(4) . 11_556
Zr1 Zr2 O2 Zr1 91.0(3) 3_765 11_556
Zr1 Zr2 O2 Zr1 121.7(5) . 11_556
Zr1 Zr2 O2 Zr1 30.7(3) 9_766 11_556
O3 Zr1 O3 Zr1 -2.9(5) 3_765 3_765
O2 Zr1 O3 Zr1 117.4(4) . 3_765
O2 Zr1 O3 Zr1 58.3(4) 5_566 3_765
O5 Zr1 O3 Zr1 179.0(5) . 3_765
O6 Zr1 O3 Zr1 -91.0(3) . 3_765
O4 Zr1 O3 Zr1 -32.0(6) . 3_765
O4 Zr1 O3 Zr1 -163.7(4) 14_565 3_765
Zr2 Zr1 O3 Zr1 117.9(5) . 3_765
Zr2 Zr1 O3 Zr1 28.2(3) 9_766 3_765
Zr1 Zr1 O3 Zr1 88.0(3) 11_556 3_765
O3 Zr1 O3 Zr2 -120.80(19) 3_765 .
O2 Zr1 O3 Zr2 -0.6(3) . .
O2 Zr1 O3 Zr2 -59.6(3) 5_566 .
O5 Zr1 O3 Zr2 61.0(7) . .
O6 Zr1 O3 Zr2 151.1(3) . .
O4 Zr1 O3 Zr2 -149.9(2) . .
O4 Zr1 O3 Zr2 78.4(3) 14_565 .
Zr2 Zr1 O3 Zr2 -89.7(3) 9_766 .
Zr1 Zr1 O3 Zr2 -29.9(3) 11_556 .
Zr1 Zr1 O3 Zr2 -117.9(5) 3_765 .
O2 Zr2 O3 Zr1 -0.6(3) 13_755 3_765
O2 Zr2 O3 Zr1 -119.9(4) . 3_765
O1 Zr2 O3 Zr1 -157.9(2) 13_755 3_765
O1 Zr2 O3 Zr1 37.4(6) . 3_765
O1 Zr2 O3 Zr1 81.5(3) 11_556 3_765
O1 Zr2 O3 Zr1 158.0(3) 6_756 3_765
O3 Zr2 O3 Zr1 -60.2(3) 11_556 3_765
Zr1 Zr2 O3 Zr1 -120.4(5) . 3_765
Zr1 Zr2 O3 Zr1 -30.0(3) 9_766 3_765
Zr1 Zr2 O3 Zr1 -90.4(3) 11_556 3_765
O2 Zr2 O3 Zr1 119.9(4) 13_755 .
O2 Zr2 O3 Zr1 0.6(3) . .
O1 Zr2 O3 Zr1 -37.4(6) 13_755 .
O1 Zr2 O3 Zr1 157.9(2) . .
O1 Zr2 O3 Zr1 -158.0(3) 11_556 .
O1 Zr2 O3 Zr1 -81.5(3) 6_756 .
O3 Zr2 O3 Zr1 60.2(3) 11_556 .
Zr1 Zr2 O3 Zr1 120.4(5) 3_765 .
Zr1 Zr2 O3 Zr1 90.4(3) 9_766 .
Zr1 Zr2 O3 Zr1 30.0(3) 11_556 .
O1 C1 O4 Zr1 0(2) 9_766 .
C2 C1 O4 Zr1 170.7(8) . .
O3 Zr1 O4 C1 38.4(12) 3_765 .
O3 Zr1 O4 C1 66.3(13) . .
O2 Zr1 O4 C1 -65.1(13) . .
O2 Zr1 O4 C1 -37.1(12) 5_566 .
O5 Zr1 O4 C1 -131.4(13) . .
O6 Zr1 O4 C1 130.1(13) . .
O4 Zr1 O4 C1 -179.6(11) 14_565 .
Zr2 Zr1 O4 C1 -0.7(16) . .
Zr2 Zr1 O4 C1 0.0(12) 9_766 .
Zr1 Zr1 O4 C1 -48.2(13) 11_556 .
Zr1 Zr1 O4 C1 48.0(13) 3_765 .
O7 C9 O5 Zr1 180.000(3) . .
C10 C9 O5 Zr1 0.000(4) . .
O3 Zr1 O5 C9 -88.5(6) 3_765 .
O3 Zr1 O5 C9 88.5(6) . .
O2 Zr1 O5 C9 145.62(14) . .
O2 Zr1 O5 C9 -145.62(14) 5_566 .
O6 Zr1 O5 C9 0.000(3) . .
O4 Zr1 O5 C9 -70.81(18) . .
O4 Zr1 O5 C9 70.81(18) 14_565 .
Zr2 Zr1 O5 C9 125.80(13) . .
Zr2 Zr1 O5 C9 -125.80(12) 9_766 .
Zr1 Zr1 O5 C9 180.000(4) 11_556 .
Zr1 Zr1 O5 C9 180.00(8) 3_765 .
C10 C11 O6 Zr1 0.000(6) . .
C12 C11 O6 Zr1 180.000(4) . .
O3 Zr1 O6 C11 145.79(16) 3_765 .
O3 Zr1 O6 C11 -145.79(16) . .
O2 Zr1 O6 C11 -92.4(5) . .
O2 Zr1 O6 C11 92.4(5) 5_566 .
O5 Zr1 O6 C11 0.000(5) . .
O4 Zr1 O6 C11 70.16(17) . .
O4 Zr1 O6 C11 -70.16(17) 14_565 .
Zr2 Zr1 O6 C11 -126.34(12) . .
Zr2 Zr1 O6 C11 126.34(12) 9_766 .
Zr1 Zr1 O6 C11 180.00(3) 11_556 .
Zr1 Zr1 O6 C11 180.000(5) 3_765 .
O9 C16 O8 C15 0.000(6) . 11_557
O8 C16 O8 C15 180.000(5) 11_557 11_557
C15 C16 O8 C15 180.000(7) . 11_557
O9 C16 O8 C14 0.00(3) . 11_557
O8 C16 O8 C14 180.00(3) 11_557 11_557
C15 C16 O8 C14 180.00(3) . 11_557
C15 C16 O8 C14 0.00(2) 11_557 11_557
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 -0.003 -0.003 -0.040 5967 1974 ' '
