#------------------------------------------------------------------------------
#$Date: 2016-03-22 22:15:30 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179036 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/34/4123488.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_4123488
loop_
_publ_author_name
'Yuan, Shuai'
'Lu, Weigang'
'Chen, Ying-Pin'
'Zhang, Qiang'
'Liu, Tian-Fu'
'Feng, Dawei'
'Wang, Xuan'
'Qin, Junsheng'
'Zhou, Hong-Cai'
_publ_section_title
;
 Sequential linker installation: precise placement of functional groups in
 multivariate metal-organic frameworks.
;
_journal_issue                   9
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3177
_journal_page_last               3180
_journal_paper_doi               10.1021/ja512762r
_journal_volume                  137
_journal_year                    2015
_chemical_formula_moiety
'[Zr6 O4(OH)4 O2(OH)2] [(C16 H12 O4)4] [C22 H16 O4]'
_chemical_formula_sum            'C86 H70 O32 Zr6'
_chemical_formula_weight         2162.74
_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                   23.910(11)
_cell_length_b                   23.910
_cell_length_c                   16.057(8)
_cell_measurement_reflns_used    2141
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      14.6350
_cell_measurement_theta_min      2.2883
_cell_volume                     9180(6)
_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  0.2364
_diffrn_reflns_av_sigmaI/netI    0.1151
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            93875
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    0.368
_exptl_absorpt_correction_T_max  0.9641
_exptl_absorpt_correction_T_min  0.9641
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    0.782
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Blocky
_exptl_crystal_F_000             2164
_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         2.112
_refine_diff_density_min         -0.757
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         4930
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.1771
_refine_ls_R_factor_gt           0.0802
_refine_ls_shift/su_max          0.001
_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+46.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1622
_refine_ls_wR_factor_ref         0.1884
_reflns_number_gt                2557
_reflns_number_total             4930
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja512762r_si_004.cif
_cod_data_source_block           aaa2_pcn701_tpdc_sq
_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 3086 2015-02-26 13:12:21Z robertas 

 Adding full bibliography for 4123486--4123490.cif.
;
_cod_original_sg_symbol_H-M      P4(2)/mmc
_cod_database_code               4123488
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 0.10232(5) 0.5000 0.5000 0.0449(4) Uani 1 4 d S
Zr2 Zr 0.0000 0.42589(4) 0.60860(7) 0.0515(3) Uani 1 2 d S
O1 O 0.14934(19) 0.44517(19) 0.5826(3) 0.0656(15) Uani 1 1 d D
O2 O 0.0828(2) 0.3953(2) 0.6506(3) 0.0775(16) Uani 1 1 d D
O3 O 0.0000 0.32754(14) 0.56919(17) 0.188(4) Uani 1 2 d SD
O1S O 0.0569(6) 0.4156(6) 0.5000 0.049(2) Uani 0.50 2 d SP
H1SA H 0.0785 0.3826 0.5000 0.074 Uiso 0.50 2 d SPR
O2S' O 0.0457(6) 0.5000 0.5945(9) 0.049(2) Uani 0.50 2 d SP
O1S' O 0.0431(6) 0.4368(6) 0.5000 0.049(2) Uani 0.50 2 d SP
O2S O 0.0536(6) 0.5000 0.6262(9) 0.049(2) Uani 0.50 2 d SP
H2SA H 0.0747 0.5000 0.6757 0.074 Uiso 0.50 2 d SPR
O3S O 0.0000 0.4302(3) 0.7450(5) 0.092(3) Uani 1 2 d S
H3SA H 0.0000 0.4644 0.7594 0.138 Uiso 0.50 2 d SPR
C1 C 0.1340(3) 0.4076(3) 0.6304(5) 0.084(3) Uani 1 1 d D
C2 C 0.1765(2) 0.36840(17) 0.6678(3) 0.089(3) Uani 1 1 d D
C3 C 0.16364(19) 0.3326(2) 0.7332(4) 0.132(5) Uani 1 1 d D
H3A H 0.1267 0.3322 0.7567 0.159 Uiso 1 1 d R
C4 C 0.2045(2) 0.2973(3) 0.7654(4) 0.144(5) Uani 1 1 d D
C5 C 0.2582(2) 0.2979(2) 0.7322(4) 0.107(4) Uani 1 1 d D
C6 C 0.27099(19) 0.3337(2) 0.6668(4) 0.124(4) Uani 1 1 d D
H4A H 0.1962 0.2723 0.8111 0.149 Uiso 1 1 d R
C7 C 0.2302(2) 0.3690(2) 0.6346(3) 0.103(3) Uani 1 1 d D
H7A H 0.2389 0.3939 0.5895 0.123 Uiso 1 1 d R
C8 C 0.3282(5) 0.3403(6) 0.6217(9) 0.264(10) Uani 1 1 d D
H8A H 0.3285 0.3677 0.5779 0.396 Uiso 1 1 d R
H8B H 0.3553 0.3503 0.6633 0.396 Uiso 1 1 d R
H8C H 0.3373 0.3043 0.5992 0.396 Uiso 1 1 d R
C11 C 0.0000 0.30338(15) 0.5000 0.188(4) Uani 1 4 d SD
C12 C 0.0000 0.23933(12) 0.5000 0.188(4) Uani 1 4 d SD
C13 C 0.0000 0.21023(11) 0.57496(3) 0.188(4) Uani 1 2 d SD
H13A H 0.0000 0.2303 0.6267 0.226 Uiso 1 2 d SR
C14 C 0.0000 0.15209(12) 0.57496(3) 0.188(4) Uani 1 2 d SD
H14A H 0.0000 0.1322 0.6262 0.226 Uiso 1 2 d SR
C15 C 0.0000 0.12290(11) 0.5000 0.188(4) Uani 1 4 d SD
C16 C 0.0000 0.05846(7) 0.5000 0.188(4) Uani 1 4 d SD
C17 C 0.05031(2) 0.02910(2) 0.5000 0.188(4) Uani 0.50 2 d SPD
C19 C 0.10511(9) 0.06038(12) 0.5000 0.188(4) Uani 0.50 2 d SPD
H19B H 0.1073 0.0835 0.4512 0.226 Uiso 0.25 1 d PR
H19A H 0.1356 0.0343 0.5000 0.283 Uiso 0.50 2 d SPR
H19C H 0.1072 0.0835 0.5488 0.283 Uiso 0.25 1 d PR
C17A C 0.04984(16) -0.02904(5) 0.5000 0.188(4) Uani 0.50 2 d SPD
H17B H 0.0846 -0.0491 0.5000 0.226 Uiso 0.50 2 d SPR
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
O2S' Zr1 O2S' 96.5(8) 11_556 .
O2S' Zr1 O1S' 62.9(3) 11_556 5_566
O2S' Zr1 O1S' 62.9(3) . 5_566
O2S' Zr1 O1S' 62.9(3) 11_556 .
O2S' Zr1 O1S' 62.9(3) . .
O1S' Zr1 O1S' 93.8(7) 5_566 .
O2S' Zr1 O1S 71.6(2) 11_556 .
O2S' Zr1 O1S 71.6(2) . .
O1S' Zr1 O1S 108.6(5) 5_566 .
O1S' Zr1 O1S 14.8(5) . .
O2S' Zr1 O1S 71.6(2) 11_556 5_566
O2S' Zr1 O1S 71.6(2) . 5_566
O1S' Zr1 O1S 14.8(5) 5_566 5_566
O1S' Zr1 O1S 108.6(5) . 5_566
O1S Zr1 O1S 123.4(6) . 5_566
O2S' Zr1 O1 142.96(13) 11_556 14_565
O2S' Zr1 O1 83.6(3) . 14_565
O1S' Zr1 O1 85.0(3) 5_566 14_565
O1S' Zr1 O1 142.40(14) . 14_565
O1S Zr1 O1 140.78(16) . 14_565
O1S Zr1 O1 73.4(3) 5_566 14_565
O2S' Zr1 O1 83.7(3) 11_556 11_556
O2S' Zr1 O1 142.96(13) . 11_556
O1S' Zr1 O1 142.40(14) 5_566 11_556
O1S' Zr1 O1 85.0(3) . 11_556
O1S Zr1 O1 73.4(3) . 11_556
O1S Zr1 O1 140.78(16) 5_566 11_556
O1 Zr1 O1 117.8(3) 14_565 11_556
O2S' Zr1 O1 83.7(3) 11_556 5_566
O2S' Zr1 O1 142.96(13) . 5_566
O1S' Zr1 O1 85.0(3) 5_566 5_566
O1S' Zr1 O1 142.40(14) . 5_566
O1S Zr1 O1 140.78(16) . 5_566
O1S Zr1 O1 73.4(3) 5_566 5_566
O1 Zr1 O1 75.1(3) 14_565 5_566
O1 Zr1 O1 74.0(3) 11_556 5_566
O2S' Zr1 O1 142.96(13) 11_556 .
O2S' Zr1 O1 83.7(3) . .
O1S' Zr1 O1 142.40(14) 5_566 .
O1S' Zr1 O1 85.0(3) . .
O1S Zr1 O1 73.4(3) . .
O1S Zr1 O1 140.79(16) 5_566 .
O1 Zr1 O1 74.0(3) 14_565 .
O1 Zr1 O1 75.1(3) 11_556 .
O1 Zr1 O1 117.8(3) 5_566 .
O2S' Zr1 O2S 11.8(6) 11_556 11_556
O2S' Zr1 O2S 108.3(4) . 11_556
O1S' Zr1 O2S 70.1(2) 5_566 11_556
O1S' Zr1 O2S 70.1(2) . 11_556
O1S Zr1 O2S 76.3(2) . 11_556
O1S Zr1 O2S 76.3(2) 5_566 11_556
O1 Zr1 O2S 141.76(15) 14_565 11_556
O1 Zr1 O2S 74.3(3) 11_556 11_556
O1 Zr1 O2S 74.3(3) 5_566 11_556
O1 Zr1 O2S 141.76(15) . 11_556
O2S' Zr1 O2S 108.3(4) 11_556 .
O2S' Zr1 O2S 11.8(6) . .
O1S' Zr1 O2S 70.1(2) 5_566 .
O1S' Zr1 O2S 70.1(2) . .
O1S Zr1 O2S 76.3(2) . .
O1S Zr1 O2S 76.3(2) 5_566 .
O1 Zr1 O2S 74.3(3) 14_565 .
O1 Zr1 O2S 141.76(15) 11_556 .
O1 Zr1 O2S 141.76(15) 5_566 .
O1 Zr1 O2S 74.3(3) . .
O2S Zr1 O2S 120.2(7) 11_556 .
O1S' Zr2 O1S' 60.7(7) 13 .
O1S' Zr2 O2S' 93.6(5) 13 .
O1S' Zr2 O2S' 62.4(6) . .
O1S' Zr2 O2S' 62.4(6) 13 3_565
O1S' Zr2 O2S' 93.6(5) . 3_565
O2S' Zr2 O2S' 62.9(7) . 3_565
O1S' Zr2 O3S 147.9(4) 13 .
O1S' Zr2 O3S 147.9(4) . .
O2S' Zr2 O3S 93.9(4) . .
O2S' Zr2 O3S 93.9(4) 3_565 .
O1S' Zr2 O2S 107.5(5) 13 .
O1S' Zr2 O2S 73.4(5) . .
O2S' Zr2 O2S 14.2(6) . .
O2S' Zr2 O2S 68.7(3) 3_565 .
O3S Zr2 O2S 80.5(4) . .
O1S' Zr2 O2S 73.4(5) 13 3_565
O1S' Zr2 O2S 107.5(5) . 3_565
O2S' Zr2 O2S 68.7(3) . 3_565
O2S' Zr2 O2S 14.2(6) 3_565 3_565
O3S Zr2 O2S 80.5(4) . 3_565
O2S Zr2 O2S 71.0(7) . 3_565
O1S' Zr2 O2 81.4(4) 13 13
O1S' Zr2 O2 138.8(4) . 13
O2S' Zr2 O2 141.1(4) . 13
O2S' Zr2 O2 81.2(4) 3_565 13
O3S Zr2 O2 73.24(17) . 13
O2S Zr2 O2 138.2(4) . 13
O2S Zr2 O2 73.0(3) 3_565 13
O1S' Zr2 O2 138.8(4) 13 .
O1S' Zr2 O2 81.4(4) . .
O2S' Zr2 O2 81.2(4) . .
O2S' Zr2 O2 141.1(4) 3_565 .
O3S Zr2 O2 73.24(17) . .
O2S Zr2 O2 73.0(3) . .
O2S Zr2 O2 138.2(4) 3_565 .
O2 Zr2 O2 126.6(3) 13 .
O1S' Zr2 O1S 69.8(3) 13 .
O1S' Zr2 O1S 15.5(5) . .
O2S' Zr2 O1S 71.9(5) . .
O2S' Zr2 O1S 109.1(5) 3_565 .
O3S Zr2 O1S 142.0(3) . .
O2S Zr2 O1S 80.5(6) . .
O2S Zr2 O1S 123.0(5) 3_565 .
O2 Zr2 O1S 138.4(4) 13 .
O2 Zr2 O1S 69.9(3) . .
O1S' Zr2 O1S 15.5(5) 13 13
O1S' Zr2 O1S 69.8(3) . 13
O2S' Zr2 O1S 109.1(5) . 13
O2S' Zr2 O1S 71.9(5) 3_565 13
O3S Zr2 O1S 142.0(3) . 13
O2S Zr2 O1S 123.0(5) . 13
O2S Zr2 O1S 80.5(6) 3_565 13
O2 Zr2 O1S 69.9(3) 13 13
O2 Zr2 O1S 138.4(4) . 13
O1S Zr2 O1S 75.4(6) . 13
O1S' Zr2 O3 84.3(4) 13 .
O1S' Zr2 O3 84.3(4) . .
O2S' Zr2 O3 142.1(4) . .
O2S' Zr2 O3 142.1(4) 3_565 .
O3S Zr2 O3 107.7(2) . .
O2S Zr2 O3 144.0(3) . .
O2S Zr2 O3 144.0(3) 3_565 .
O2 Zr2 O3 76.11(15) 13 .
O2 Zr2 O3 76.11(15) . .
O1S Zr2 O3 71.9(4) . .
O1S Zr2 O3 71.9(4) 13 .
C1 O1 Zr1 131.4(4) . .
C1 O2 Zr2 133.7(4) . .
C11 O3 Zr2 132.5(2) . .
O1S' O1S Zr1 61(2) . .
O1S' O1S Zr2 64.8(13) . 11_556
Zr1 O1S Zr2 101.1(4) . 11_556
O1S' O1S Zr2 64.8(13) . .
Zr1 O1S Zr2 101.1(4) . .
Zr2 O1S Zr2 103.2(6) 11_556 .
O1S' O1S H1SA 179.8 . .
Zr1 O1S H1SA 118.5 . .
Zr2 O1S H1SA 115.3 11_556 .
Zr2 O1S H1SA 115.3 . .
O2S O2S' Zr1 118(3) . .
O2S O2S' Zr2 94.6(18) . .
Zr1 O2S' Zr2 115.3(4) . .
O2S O2S' Zr2 94.6(18) . 3_565
Zr1 O2S' Zr2 115.3(4) . 3_565
Zr2 O2S' Zr2 115.6(7) . 3_565
O1S O1S' Zr2 99.7(14) . .
O1S O1S' Zr2 99.7(14) . 11_556
Zr2 O1S' Zr2 117.2(7) . 11_556
O1S O1S' Zr1 104(3) . .
Zr2 O1S' Zr1 116.0(4) . .
Zr2 O1S' Zr1 116.0(4) 11_556 .
O2S' O2S Zr2 71.2(16) . .
O2S' O2S Zr2 71.2(16) . 3_565
Zr2 O2S Zr2 107.0(6) . 3_565
O2S' O2S Zr1 50(3) . .
Zr2 O2S Zr1 100.3(5) . .
Zr2 O2S Zr1 100.3(5) 3_565 .
O2S' O2S H2SA 167.8 . .
Zr2 O2S H2SA 114.8 . .
Zr2 O2S H2SA 114.8 3_565 .
Zr1 O2S H2SA 117.6 . .
Zr2 O3S H3SA 108.5 . .
O1 C1 O2 126.8(5) . .
O1 C1 C2 119.9(7) . .
O2 C1 C2 113.2(7) . .
C7 C2 C3 120.0(2) . .
C7 C2 C1 117.6(6) . .
C3 C2 C1 122.4(6) . .
C2 C3 C4 120.01(12) . .
C2 C3 H3A 120.3 . .
C4 C3 H3A 119.7 . .
C3 C4 C5 119.97(11) . .
C3 C4 H4A 120.8 . .
C5 C4 H4A 119.2 . .
C4 C5 C6 120.00(11) . .
C4 C5 C5 116.3(4) . 7_556
C6 C5 C5 123.6(5) . 7_556
C7 C6 C5 120.04(13) . .
C7 C6 C8 112.5(7) . .
C5 C6 C8 127.4(6) . .
C2 C7 C6 120.0(2) . .
C2 C7 H7A 119.8 . .
C6 C7 H7A 120.3 . .
C6 C8 H8A 114.7 . .
C6 C8 H8B 107.2 . .
H8A C8 H8B 109.5 . .
C6 C8 H8C 106.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.4 . .
O3 C11 O3 125.0(3) . 11_556
O3 C11 C12 117.48(16) . .
O3 C11 C12 117.48(16) 11_556 .
C13 C12 C13 119.94(10) 6_556 .
C13 C12 C11 120.03(5) 6_556 .
C13 C12 C11 120.03(5) . .
C14 C13 C12 120.03(6) . .
C14 C13 H13A 120.0 . .
C12 C13 H13A 120.0 . .
C13 C14 C15 120.11(6) . .
C13 C14 H14A 120.0 . .
C15 C14 H14A 119.9 . .
C14 C15 C14 119.78(10) . 6_556
C14 C15 C16 120.11(5) . .
C14 C15 C16 120.11(5) 6_556 .
C17A C16 C17A 118.9(3) 9_556 5_556
C17A C16 C17 0.28(8) 9_556 6_556
C17A C16 C17 119.17(19) 5_556 6_556
C17A C16 C17 119.17(19) 9_556 .
C17A C16 C17 0.28(8) 5_556 .
C17 C16 C17 119.45(13) 6_556 .
C17A C16 C15 120.55(13) 9_556 .
C17A C16 C15 120.55(13) 5_556 .
C17 C16 C15 120.28(6) 6_556 .
C17 C16 C15 120.28(6) . .
C17A C17 C17A 83(9) 5_556 .
C17A C17 C17 84(9) 5_556 5_556
C17A C17 C17 0.46(15) . 5_556
C17A C17 C16 37(9) 5_556 .
C17A C17 C16 119.82(12) . .
C17 C17 C16 120.28(6) 5_556 .
C17A C17 C19 157(9) 5_556 .
C17A C17 C19 120.18(8) . .
C17 C17 C19 119.72(11) 5_556 .
C16 C17 C19 120.00(9) . .
C17 C19 C17A 0.17(9) . 5_556
C17 C19 H19B 109.4 . .
C17A C19 H19B 109.3 5_556 .
C17 C19 H19A 109.7 . .
C17A C19 H19A 109.9 5_556 .
H19B C19 H19A 109.5 . .
C17 C19 H19C 109.3 . .
C17A C19 H19C 109.3 5_556 .
H19B C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
C17 C17A C16 143(9) 5_556 9_556
C17 C17A C17A 97(9) 5_556 5_556
C16 C17A C17A 120.56(13) 9_556 5_556
C17 C17A C17 96(10) 5_556 .
C16 C17A C17 121.0(3) 9_556 .
C17A C17A C17 0.46(15) 5_556 .
C17 C17A C19 23(9) 5_556 5_556
C16 C17A C19 119.89(16) 9_556 5_556
C17A C17A C19 119.6(2) 5_556 5_556
C17 C17A C19 119.1(3) . 5_556
C17 C17A H17B 23.4 5_556 .
C16 C17A H17B 119.5 9_556 .
C17A C17A H17B 120.0 5_556 .
C17 C17A H17B 119.5 . .
C19 C17A H17B 0.4 5_556 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr1 O2S' 2.034(17) 11_556
Zr1 O2S' 2.034(17) .
Zr1 O1S' 2.071(15) 5_566
Zr1 O1S' 2.071(15) .
Zr1 O1S 2.292(14) .
Zr1 O1S 2.292(14) 5_566
Zr1 O1 2.178(5) 14_565
Zr1 O1 2.178(5) 11_556
Zr1 O1 2.178(5) 5_566
Zr1 O1 2.178(5) .
Zr1 O2S 2.337(16) 11_556
Zr1 O2S 2.338(16) .
Zr2 O1S' 2.043(8) 13
Zr2 O1S' 2.043(8) .
Zr2 O2S' 2.094(9) .
Zr2 O2S' 2.094(8) 3_565
Zr2 O3S 2.192(9) .
Zr2 O2S 2.204(9) .
Zr2 O2S 2.204(9) 3_565
Zr2 O2 2.216(5) 13
Zr2 O2 2.216(5) .
Zr2 O1S 2.225(9) .
Zr2 O1S 2.225(9) 13
Zr2 O3 2.435(3) .
O1 C1 1.238(9) .
O2 C1 1.300(9) .
O3 C11 1.252(2) .
O1S O1S' 0.604(17) .
O1S Zr2 2.225(9) 11_556
O1S H1SA 0.9422 .
O2S' O2S 0.54(2) .
O2S' Zr2 2.094(8) 3_565
O1S' Zr2 2.043(8) 11_556
O2S Zr2 2.204(9) 3_565
O2S H2SA 0.9420 .
O3S H3SA 0.8500 .
C1 C2 1.507(2) .
C2 C7 1.390(7) .
C2 C3 1.3899(11) .
C3 C4 1.3904(10) .
C3 H3A 0.9599 .
C4 C5 1.3902(11) .
C4 H4A 0.9654 .
C5 C6 1.3901(10) .
C5 C5 1.459(7) 7_556
C6 C7 1.3899(11) .
C6 C8 1.556(13) .
C7 H7A 0.9603 .
C8 H8A 0.9598 .
C8 H8B 0.9600 .
C8 H8C 0.9601 .
C11 O3 1.252(2) 11_556
C11 C12 1.531(2) .
C12 C13 1.3903(8) 6_556
C12 C13 1.3903(8) .
C13 C14 1.3901(9) .
C13 H13A 0.9600 .
C14 C15 1.3914(8) .
C14 H14A 0.9500 .
C15 C14 1.3914(8) 6_556
C15 C16 1.541(2) .
C16 C17A 1.384(3) 9_556
C16 C17A 1.384(3) 5_556
C16 C17 1.3928(9) 6_556
C16 C17 1.3928(9) .
C17 C17A 0.011(4) 5_556
C17 C17A 1.3902(10) .
C17 C17 1.3914(10) 5_556
C17 C19 1.509(2) .
C19 C17A 1.519(4) 5_556
C19 H19B 0.9601 .
C19 H19A 0.9602 .
C19 H19C 0.9600 .
C17A C17 0.011(4) 5_556
C17A C16 1.384(3) 9_556
C17A C17A 1.389(2) 5_556
C17A C19 1.519(4) 5_556
C17A H17B 0.9601 .
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
O2S' Zr1 O1 C1 -54.3(10) 11_556 .
O2S' Zr1 O1 C1 38.0(7) . .
O1S' Zr1 O1 C1 64.5(9) 5_566 .
O1S' Zr1 O1 C1 -25.2(7) . .
O1S Zr1 O1 C1 -34.6(7) . .
O1S Zr1 O1 C1 88.3(8) 5_566 .
O1 Zr1 O1 C1 123.2(6) 14_565 .
O1 Zr1 O1 C1 -111.4(6) 11_556 .
O1 Zr1 O1 C1 -173.8(7) 5_566 .
O2S Zr1 O1 C1 -73.7(9) 11_556 .
O2S Zr1 O1 C1 45.4(7) . .
O1S' Zr2 O2 C1 53.1(9) 13 .
O1S' Zr2 O2 C1 30.9(8) . .
O2S' Zr2 O2 C1 -32.3(8) . .
O2S' Zr2 O2 C1 -54.2(10) 3_565 .
O3S Zr2 O2 C1 -129.2(7) . .
O2S Zr2 O2 C1 -44.3(8) . .
O2S Zr2 O2 C1 -75.8(9) 3_565 .
O2 Zr2 O2 C1 177.6(5) 13 .
O1S Zr2 O2 C1 41.6(8) . .
O1S Zr2 O2 C1 76.6(9) 13 .
O3 Zr2 O2 C1 117.1(7) . .
O1S' Zr2 O3 C11 30.5(3) 13 .
O1S' Zr2 O3 C11 -30.5(3) . .
O2S' Zr2 O3 C11 -58.1(6) . .
O2S' Zr2 O3 C11 58.1(6) 3_565 .
O3S Zr2 O3 C11 180.0 . .
O2S Zr2 O3 C11 -81.6(6) . .
O2S Zr2 O3 C11 81.6(6) 3_565 .
O2 Zr2 O3 C11 113.02(15) 13 .
O2 Zr2 O3 C11 -113.02(15) . .
O1S Zr2 O3 C11 -40.0(3) . .
O1S Zr2 O3 C11 40.0(3) 13 .
O2S' Zr1 O1S O1S' -51.8(4) 11_556 .
O2S' Zr1 O1S O1S' 51.8(4) . .
O1S' Zr1 O1S O1S' 0.0 5_566 .
O1S Zr1 O1S O1S' 0.0 5_566 .
O1 Zr1 O1S O1S' 105.5(4) 14_565 .
O1 Zr1 O1S O1S' -140.54(16) 11_556 .
O1 Zr1 O1S O1S' -105.5(4) 5_566 .
O1 Zr1 O1S O1S' 140.54(16) . .
O2S Zr1 O1S O1S' -63.1(3) 11_556 .
O2S Zr1 O1S O1S' 63.1(3) . .
O2S' Zr1 O1S Zr2 1.2(4) 11_556 11_556
O2S' Zr1 O1S Zr2 104.8(6) . 11_556
O1S' Zr1 O1S Zr2 53.0(3) 5_566 11_556
O1S' Zr1 O1S Zr2 53.0(3) . 11_556
O1S Zr1 O1S Zr2 53.0(3) 5_566 11_556
O1 Zr1 O1S Zr2 158.5(2) 14_565 11_556
O1 Zr1 O1S Zr2 -87.6(3) 11_556 11_556
O1 Zr1 O1S Zr2 -52.6(7) 5_566 11_556
O1 Zr1 O1S Zr2 -166.5(4) . 11_556
O2S Zr1 O1S Zr2 -10.1(4) 11_556 11_556
O2S Zr1 O1S Zr2 116.1(5) . 11_556
O2S' Zr1 O1S Zr2 -104.8(6) 11_556 .
O2S' Zr1 O1S Zr2 -1.2(4) . .
O1S' Zr1 O1S Zr2 -53.0(3) 5_566 .
O1S' Zr1 O1S Zr2 -53.0(3) . .
O1S Zr1 O1S Zr2 -53.0(3) 5_566 .
O1 Zr1 O1S Zr2 52.6(7) 14_565 .
O1 Zr1 O1S Zr2 166.5(4) 11_556 .
O1 Zr1 O1S Zr2 -158.5(2) 5_566 .
O1 Zr1 O1S Zr2 87.6(3) . .
O2S Zr1 O1S Zr2 -116.1(5) 11_556 .
O2S Zr1 O1S Zr2 10.1(4) . .
O1S' Zr2 O1S O1S' 51(2) 13 .
O2S' Zr2 O1S O1S' -50(2) . .
O2S' Zr2 O1S O1S' 2(3) 3_565 .
O3S Zr2 O1S O1S' -122(2) . .
O2S Zr2 O1S O1S' -61(2) . .
O2S Zr2 O1S O1S' -1(2) 3_565 .
O2 Zr2 O1S O1S' 100(2) 13 .
O2 Zr2 O1S O1S' -137(2) . .
O1S Zr2 O1S O1S' 67(2) 13 .
O3 Zr2 O1S O1S' 142(2) . .
O1S' Zr2 O1S Zr1 102.1(5) 13 .
O1S' Zr2 O1S Zr1 51(2) . .
O2S' Zr2 O1S Zr1 1.1(4) . .
O2S' Zr2 O1S Zr1 52.8(6) 3_565 .
O3S Zr2 O1S Zr1 -71.4(7) . .
O2S Zr2 O1S Zr1 -10.6(4) . .
O2S Zr2 O1S Zr1 49.3(6) 3_565 .
O2 Zr2 O1S Zr1 151.2(3) 13 .
O2 Zr2 O1S Zr1 -85.9(4) . .
O1S Zr2 O1S Zr1 117.3(3) 13 .
O3 Zr2 O1S Zr1 -167.3(4) . .
O1S' Zr2 O1S Zr2 -2.1(5) 13 11_556
O1S' Zr2 O1S Zr2 -54(2) . 11_556
O2S' Zr2 O1S Zr2 -103.2(6) . 11_556
O2S' Zr2 O1S Zr2 -51.5(7) 3_565 11_556
O3S Zr2 O1S Zr2 -175.7(3) . 11_556
O2S Zr2 O1S Zr2 -114.9(6) . 11_556
O2S Zr2 O1S Zr2 -55.0(7) 3_565 11_556
O2 Zr2 O1S Zr2 46.9(8) 13 11_556
O2 Zr2 O1S Zr2 169.8(6) . 11_556
O1S Zr2 O1S Zr2 13.0(7) 13 11_556
O3 Zr2 O1S Zr2 88.4(5) . 11_556
O2S' Zr1 O2S' O2S 180.000(5) 11_556 .
O1S' Zr1 O2S' O2S -124.9(3) 5_566 .
O1S' Zr1 O2S' O2S 124.9(3) . .
O1S Zr1 O2S' O2S 111.9(3) . .
O1S Zr1 O2S' O2S -111.9(3) 5_566 .
O1 Zr1 O2S' O2S -37.28(13) 14_565 .
O1 Zr1 O2S' O2S 92.0(6) 11_556 .
O1 Zr1 O2S' O2S -92.0(6) 5_566 .
O1 Zr1 O2S' O2S 37.28(13) . .
O2S Zr1 O2S' O2S 180.000(4) 11_556 .
O2S' Zr1 O2S' Zr2 69.5(5) 11_556 .
O1S' Zr1 O2S' Zr2 124.5(7) 5_566 .
O1S' Zr1 O2S' Zr2 14.4(5) . .
O1S Zr1 O2S' Zr2 1.3(5) . .
O1S Zr1 O2S' Zr2 137.6(7) 5_566 .
O1 Zr1 O2S' Zr2 -147.8(6) 14_565 .
O1 Zr1 O2S' Zr2 -18.6(11) 11_556 .
O1 Zr1 O2S' Zr2 157.5(2) 5_566 .
O1 Zr1 O2S' Zr2 -73.3(5) . .
O2S Zr1 O2S' Zr2 69.5(5) 11_556 .
O2S Zr1 O2S' Zr2 -110.5(5) . .
O2S' Zr1 O2S' Zr2 -69.5(5) 11_556 3_565
O1S' Zr1 O2S' Zr2 -14.4(5) 5_566 3_565
O1S' Zr1 O2S' Zr2 -124.5(7) . 3_565
O1S Zr1 O2S' Zr2 -137.6(7) . 3_565
O1S Zr1 O2S' Zr2 -1.3(5) 5_566 3_565
O1 Zr1 O2S' Zr2 73.3(5) 14_565 3_565
O1 Zr1 O2S' Zr2 -157.5(2) 11_556 3_565
O1 Zr1 O2S' Zr2 18.6(11) 5_566 3_565
O1 Zr1 O2S' Zr2 147.8(6) . 3_565
O2S Zr1 O2S' Zr2 -69.5(5) 11_556 3_565
O2S Zr1 O2S' Zr2 110.5(5) . 3_565
O1S' Zr2 O2S' O2S 167(3) 13 .
O1S' Zr2 O2S' O2S -139(3) . .
O2S' Zr2 O2S' O2S 111(3) 3_565 .
O3S Zr2 O2S' O2S 19(3) . .
O2S Zr2 O2S' O2S 97(3) 3_565 .
O2 Zr2 O2S' O2S 87(3) 13 .
O2 Zr2 O2S' O2S -54(3) . .
O1S Zr2 O2S' O2S -125(3) . .
O1S Zr2 O2S' O2S 168(3) 13 .
O3 Zr2 O2S' O2S -107(3) . .
O1S' Zr2 O2S' Zr1 -68.7(6) 13 .
O1S' Zr2 O2S' Zr1 -14.7(6) . .
O2S' Zr2 O2S' Zr1 -125.0(5) 3_565 .
O3S Zr2 O2S' Zr1 142.6(5) . .
O2S Zr2 O2S' Zr1 124(3) . .
O2S Zr2 O2S' Zr1 -139.3(8) 3_565 .
O2 Zr2 O2S' Zr1 -149.5(4) 13 .
O2 Zr2 O2S' Zr1 70.2(6) . .
O1S Zr2 O2S' Zr1 -1.4(5) . .
O1S Zr2 O2S' Zr1 -68.1(7) 13 .
O3 Zr2 O2S' Zr1 16.7(10) . .
O1S' Zr2 O2S' Zr2 70.1(7) 13 3_565
O1S' Zr2 O2S' Zr2 124.2(8) . 3_565
O2S' Zr2 O2S' Zr2 13.8(9) 3_565 3_565
O3S Zr2 O2S' Zr2 -78.6(6) . 3_565
O2S Zr2 O2S' Zr2 -97(3) . 3_565
O2S Zr2 O2S' Zr2 -0.4(6) 3_565 3_565
O2 Zr2 O2S' Zr2 -10.7(11) 13 3_565
O2 Zr2 O2S' Zr2 -151.0(7) . 3_565
O1S Zr2 O2S' Zr2 137.4(8) . 3_565
O1S Zr2 O2S' Zr2 70.7(8) 13 3_565
O3 Zr2 O2S' Zr2 155.5(3) . 3_565
Zr1 O1S O1S' Zr2 -120.0(7) . .
Zr2 O1S O1S' Zr2 120.0(15) 11_556 .
Zr1 O1S O1S' Zr2 120.0(7) . 11_556
Zr2 O1S O1S' Zr2 -120.0(15) . 11_556
Zr2 O1S O1S' Zr1 -120.0(7) 11_556 .
Zr2 O1S O1S' Zr1 120.0(7) . .
O1S' Zr2 O1S' O1S -123(2) 13 .
O2S' Zr2 O1S' O1S 125(2) . .
O2S' Zr2 O1S' O1S -178(2) 3_565 .
O3S Zr2 O1S' O1S 79(3) . .
O2S Zr2 O1S' O1S 115(2) . .
O2S Zr2 O1S' O1S 179(2) 3_565 .
O2 Zr2 O1S' O1S -97(2) 13 .
O2 Zr2 O1S' O1S 41(2) . .
O1S Zr2 O1S' O1S -109(3) 13 .
O3 Zr2 O1S' O1S -36(2) . .
O1S' Zr2 O1S' Zr2 -16.4(8) 13 11_556
O2S' Zr2 O1S' Zr2 -128.5(8) . 11_556
O2S' Zr2 O1S' Zr2 -71.8(7) 3_565 11_556
O3S Zr2 O1S' Zr2 -175.1(4) . 11_556
O2S Zr2 O1S' Zr2 -138.3(7) . 11_556
O2S Zr2 O1S' Zr2 -75.0(8) 3_565 11_556
O2 Zr2 O1S' Zr2 8.9(10) 13 11_556
O2 Zr2 O1S' Zr2 147.0(7) . 11_556
O1S Zr2 O1S' Zr2 106(3) . 11_556
O1S Zr2 O1S' Zr2 -2.6(6) 13 11_556
O3 Zr2 O1S' Zr2 70.2(6) . 11_556
O1S' Zr2 O1S' Zr1 126.5(4) 13 .
O2S' Zr2 O1S' Zr1 14.5(6) . .
O2S' Zr2 O1S' Zr1 71.2(7) 3_565 .
O3S Zr2 O1S' Zr1 -32.1(11) . .
O2S Zr2 O1S' Zr1 4.7(5) . .
O2S Zr2 O1S' Zr1 68.0(7) 3_565 .
O2 Zr2 O1S' Zr1 151.9(4) 13 .
O2 Zr2 O1S' Zr1 -70.0(5) . .
O1S Zr2 O1S' Zr1 -111(3) . .
O1S Zr2 O1S' Zr1 140.4(7) 13 .
O3 Zr2 O1S' Zr1 -146.8(6) . .
O2S' Zr1 O1S' O1S 123.1(4) 11_556 .
O2S' Zr1 O1S' O1S -123.1(4) . .
O1S' Zr1 O1S' O1S 180.0 5_566 .
O1S Zr1 O1S' O1S 180.0 5_566 .
O1 Zr1 O1S' O1S -93.2(5) 14_565 .
O1 Zr1 O1S' O1S 37.69(14) 11_556 .
O1 Zr1 O1S' O1S 93.2(5) 5_566 .
O1 Zr1 O1S' O1S -37.69(14) . .
O2S Zr1 O1S' O1S 112.8(3) 11_556 .
O2S Zr1 O1S' O1S -112.8(3) . .
O2S' Zr1 O1S' Zr2 -128.6(7) 11_556 .
O2S' Zr1 O1S' Zr2 -14.8(6) . .
O1S' Zr1 O1S' Zr2 -71.7(5) 5_566 .
O1S Zr1 O1S' Zr2 108.3(5) . .
O1S Zr1 O1S' Zr2 -71.7(5) 5_566 .
O1 Zr1 O1S' Zr2 15.0(10) 14_565 .
O1 Zr1 O1S' Zr2 146.0(6) 11_556 .
O1 Zr1 O1S' Zr2 -158.5(2) 5_566 .
O1 Zr1 O1S' Zr2 70.6(5) . .
O2S Zr1 O1S' Zr2 -138.9(7) 11_556 .
O2S Zr1 O1S' Zr2 -4.5(5) . .
O2S' Zr1 O1S' Zr2 14.8(6) 11_556 11_556
O2S' Zr1 O1S' Zr2 128.6(7) . 11_556
O1S' Zr1 O1S' Zr2 71.7(5) 5_566 11_556
O1S Zr1 O1S' Zr2 -108.3(5) . 11_556
O1S Zr1 O1S' Zr2 71.7(5) 5_566 11_556
O1 Zr1 O1S' Zr2 158.5(2) 14_565 11_556
O1 Zr1 O1S' Zr2 -70.6(5) 11_556 11_556
O1 Zr1 O1S' Zr2 -15.0(10) 5_566 11_556
O1 Zr1 O1S' Zr2 -146.0(6) . 11_556
O2S Zr1 O1S' Zr2 4.5(5) 11_556 11_556
O2S Zr1 O1S' Zr2 138.9(7) . 11_556
Zr1 O2S' O2S Zr2 -121.9(6) . .
Zr2 O2S' O2S Zr2 116.2(12) 3_565 .
Zr1 O2S' O2S Zr2 121.9(6) . 3_565
Zr2 O2S' O2S Zr2 -116.2(12) . 3_565
Zr2 O2S' O2S Zr1 121.9(6) . .
Zr2 O2S' O2S Zr1 -121.9(6) 3_565 .
O1S' Zr2 O2S O2S' -13(3) 13 .
O1S' Zr2 O2S O2S' 38(3) . .
O2S' Zr2 O2S O2S' -63(3) 3_565 .
O3S Zr2 O2S O2S' -161(3) . .
O2S Zr2 O2S O2S' -78(3) 3_565 .
O2 Zr2 O2S O2S' -110(3) 13 .
O2 Zr2 O2S O2S' 124(3) . .
O1S Zr2 O2S O2S' 52(3) . .
O1S Zr2 O2S O2S' -14(3) 13 .
O3 Zr2 O2S O2S' 92(3) . .
O1S' Zr2 O2S Zr2 49.5(8) 13 3_565
O1S' Zr2 O2S Zr2 100.4(7) . 3_565
O2S' Zr2 O2S Zr2 63(2) . 3_565
O2S' Zr2 O2S Zr2 -0.4(5) 3_565 3_565
O3S Zr2 O2S Zr2 -98.5(6) . 3_565
O2S Zr2 O2S Zr2 -15.3(8) 3_565 3_565
O2 Zr2 O2S Zr2 -47.3(9) 13 3_565
O2 Zr2 O2S Zr2 -173.7(7) . 3_565
O1S Zr2 O2S Zr2 114.6(6) . 3_565
O1S Zr2 O2S Zr2 49.1(8) 13 3_565
O3 Zr2 O2S Zr2 154.4(2) . 3_565
O1S' Zr2 O2S Zr1 -54.7(6) 13 .
O1S' Zr2 O2S Zr1 -3.8(4) . .
O2S' Zr2 O2S Zr1 -42(3) . .
O2S' Zr2 O2S Zr1 -104.6(6) 3_565 .
O3S Zr2 O2S Zr1 157.3(4) . .
O2S Zr2 O2S Zr1 -119.5(3) 3_565 .
O2 Zr2 O2S Zr1 -151.5(3) 13 .
O2 Zr2 O2S Zr1 82.1(4) . .
O1S Zr2 O2S Zr1 10.4(4) . .
O1S Zr2 O2S Zr1 -55.1(6) 13 .
O3 Zr2 O2S Zr1 50.2(8) . .
O2S' Zr1 O2S O2S' 0.000(5) 11_556 .
O1S' Zr1 O2S O2S' 51.0(4) 5_566 .
O1S' Zr1 O2S O2S' -51.0(4) . .
O1S Zr1 O2S O2S' -65.0(3) . .
O1S Zr1 O2S O2S' 65.0(3) 5_566 .
O1 Zr1 O2S O2S' 141.29(15) 14_565 .
O1 Zr1 O2S O2S' -103.4(5) 11_556 .
O1 Zr1 O2S O2S' 103.4(5) 5_566 .
O1 Zr1 O2S O2S' -141.29(15) . .
O2S Zr1 O2S O2S' 0.000(5) 11_556 .
O2S' Zr1 O2S Zr2 54.8(3) 11_556 .
O2S' Zr1 O2S Zr2 54.8(3) . .
O1S' Zr1 O2S Zr2 105.7(6) 5_566 .
O1S' Zr1 O2S Zr2 3.8(4) . .
O1S Zr1 O2S Zr2 -10.2(4) . .
O1S Zr1 O2S Zr2 119.8(5) 5_566 .
O1 Zr1 O2S Zr2 -163.9(4) 14_565 .
O1 Zr1 O2S Zr2 -48.6(8) 11_556 .
O1 Zr1 O2S Zr2 158.2(2) 5_566 .
O1 Zr1 O2S Zr2 -86.5(3) . .
O2S Zr1 O2S Zr2 54.8(3) 11_556 .
O2S' Zr1 O2S Zr2 -54.8(3) 11_556 3_565
O2S' Zr1 O2S Zr2 -54.8(3) . 3_565
O1S' Zr1 O2S Zr2 -3.8(4) 5_566 3_565
O1S' Zr1 O2S Zr2 -105.7(6) . 3_565
O1S Zr1 O2S Zr2 -119.8(5) . 3_565
O1S Zr1 O2S Zr2 10.2(4) 5_566 3_565
O1 Zr1 O2S Zr2 86.5(3) 14_565 3_565
O1 Zr1 O2S Zr2 -158.2(2) 11_556 3_565
O1 Zr1 O2S Zr2 48.6(8) 5_566 3_565
O1 Zr1 O2S Zr2 163.9(4) . 3_565
O2S Zr1 O2S Zr2 -54.8(3) 11_556 3_565
Zr1 O1 C1 O2 -8.6(12) . .
Zr1 O1 C1 C2 167.8(3) . .
Zr2 O2 C1 O1 5.5(12) . .
Zr2 O2 C1 C2 -171.1(4) . .
O1 C1 C2 C7 -12.4(6) . .
O2 C1 C2 C7 164.5(6) . .
O1 C1 C2 C3 167.6(6) . .
O2 C1 C2 C3 -15.5(6) . .
C7 C2 C3 C4 -0.1(8) . .
C1 C2 C3 C4 180.00(3) . .
C2 C3 C4 C5 0.1(9) . .
C3 C4 C5 C6 -0.1(9) . .
C3 C4 C5 C5 -178.0(6) . 7_556
C4 C5 C6 C7 0.1(8) . .
C5 C5 C6 C7 177.8(6) 7_556 .
C4 C5 C6 C8 -179.9(8) . .
C5 C5 C6 C8 -2.2(6) 7_556 .
C3 C2 C7 C6 0.1(7) . .
C1 C2 C7 C6 180.00(4) . .
C5 C6 C7 C2 -0.1(8) . .
C8 C6 C7 C2 179.9(7) . .
Zr2 O3 C11 O3 0.0 . 11_556
Zr2 O3 C11 C12 180.0 . .
O3 C11 C12 C13 180.0 . 6_556
O3 C11 C12 C13 0.0 11_556 6_556
O3 C11 C12 C13 0.0 . .
O3 C11 C12 C13 180.0 11_556 .
C13 C12 C13 C14 0.0 6_556 .
C11 C12 C13 C14 180.0 . .
C12 C13 C14 C15 0.0 . .
C13 C14 C15 C14 0.0 . 6_556
C13 C14 C15 C16 180.0 . .
C14 C15 C16 C17A 90.0 . 9_556
C14 C15 C16 C17A -90.0 6_556 9_556
C14 C15 C16 C17A -90.0 . 5_556
C14 C15 C16 C17A 90.0 6_556 5_556
C14 C15 C16 C17 90.0 . 6_556
C14 C15 C16 C17 -90.0 6_556 6_556
C14 C15 C16 C17 -90.0 . .
C14 C15 C16 C17 90.0 6_556 .
C17A C16 C17 C17A 0.0 9_556 5_556
C17 C16 C17 C17A 0.0 6_556 5_556
C15 C16 C17 C17A 180.0 . 5_556
C17A C16 C17 C17A 0.0 9_556 .
C17A C16 C17 C17A 0.0 5_556 .
C17 C16 C17 C17A 0.0 6_556 .
C15 C16 C17 C17A 180.0 . .
C17A C16 C17 C17 0.0 9_556 5_556
C17A C16 C17 C17 0.0 5_556 5_556
C17 C16 C17 C17 0.0 6_556 5_556
C15 C16 C17 C17 180.0 . 5_556
C17A C16 C17 C19 180.0 9_556 .
C17A C16 C17 C19 180.0 5_556 .
C17 C16 C17 C19 180.0 6_556 .
C15 C16 C17 C19 0.0 . .
C17A C17 C19 C17A 180(44) . 5_556
C17 C17 C19 C17A 180(44) 5_556 5_556
C16 C17 C19 C17A 0(44) . 5_556
C17A C17 C17A C17 180.0 5_556 5_556
C16 C17 C17A C17 180.0 . 5_556
C19 C17 C17A C17 0.0 . 5_556
C17A C17 C17A C16 0.0 5_556 9_556
C17 C17 C17A C16 180.0 5_556 9_556
C16 C17 C17A C16 0.0 . 9_556
C19 C17 C17A C16 180.0 . 9_556
C17 C17 C17A C17A 180.0 5_556 5_556
C16 C17 C17A C17A 0.0 . 5_556
C19 C17 C17A C17A 180.0 . 5_556
C17A C17 C17A C19 180.0 5_556 5_556
C17 C17 C17A C19 0.0 5_556 5_556
C16 C17 C17A C19 180.0 . 5_556
C19 C17 C17A C19 0.0 . 5_556
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 -0.008 0.241 -0.026 5836 1749 ' '
