#------------------------------------------------------------------------------
#$Date: 2016-11-06 03:47:42 +0200 (Sun, 06 Nov 2016) $
#$Revision: 187927 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/51/4125148.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_4125148
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] [C14 H8 O4]4*0.8 [C14 H8 O4] [C22 H16 O4]'
_chemical_formula_sum            'C80.8 H49.6 O28.8 Zr6'
_chemical_formula_weight         2028.52
_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                   23.33(4)
_cell_length_b                   23.332
_cell_length_c                   19.07(3)
_cell_measurement_reflns_used    1172
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      13.7860
_cell_measurement_theta_min      2.2370
_cell_volume                     10380(2)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.3369
_diffrn_reflns_av_sigmaI/netI    0.2039
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            97194
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    0.322
_exptl_absorpt_correction_T_max  0.9685
_exptl_absorpt_correction_T_min  0.9685
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    0.649
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2010
_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         1.265
_refine_diff_density_min         -0.649
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     102
_refine_ls_number_reflns         5531
_refine_ls_number_restraints     52
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.2678
_refine_ls_R_factor_gt           0.1025
_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+51.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1844
_refine_ls_wR_factor_ref         0.2288
_reflns_number_gt                2254
_reflns_number_total             5531
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja6b04501_si_002.cif
_cod_data_source_block           Compound11
_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        10381(23)
_cod_original_sg_symbol_H-M      P4(2)/mmc
_cod_original_formula_sum        'C80.80 H49.60 O28.80 Zr6'
_cod_database_code               4125148
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 0.5000 0.92473(5) 0.59232(7) 0.0569(4) Uani 1 2 d S
Zr2 Zr 0.39202(8) 1.0000 0.5000 0.0653(6) Uani 1 4 d S
O1S O 0.4508(5) 0.9249(4) 0.5000 0.126(4) Uani 1 2 d S
O2S O 0.4461(3) 1.0000 0.5913(5) 0.085(3) Uani 1 2 d S
O1 O 0.4187(3) 0.8890(3) 0.6373(4) 0.0862(19) Uani 0.80 1 d PD
O2 O 0.3440(3) 0.9396(3) 0.5741(4) 0.0862(19) Uani 0.80 1 d PD
C1 C 0.3657(3) 0.9012(3) 0.6193(5) 0.238(5) Uani 0.80 1 d PD
C2 C 0.3257(2) 0.8617(2) 0.6583(4) 0.238(5) Uani 0.80 1 d PD
C3 C 0.3476(3) 0.8162(3) 0.6971(5) 0.238(5) Uani 0.80 1 d PD
H3A H 0.3878 0.8101 0.6992 0.286 Uiso 0.80 1 calc PR
C4 C 0.3107(4) 0.7798(4) 0.7330(5) 0.238(5) Uani 0.80 1 d PD
H4A H 0.3257 0.7488 0.7596 0.286 Uiso 0.80 1 calc PR
C5 C 0.2518(4) 0.7888(4) 0.73004(15) 0.238(5) Uani 0.80 1 d PD
C6 C 0.2299(3) 0.8342(5) 0.6912(5) 0.238(5) Uani 0.80 1 d PD
H6A H 0.1897 0.8403 0.6891 0.286 Uiso 0.80 1 calc PR
C7 C 0.2668(2) 0.8706(4) 0.6553(6) 0.238(5) Uani 0.80 1 d PD
H7A H 0.2518 0.9016 0.6287 0.286 Uiso 0.80 1 calc PR
O11 O 0.5000 0.9501(4) 0.7033(5) 0.092(3) Uani 1 2 d S
C11 C 0.5000 1.0000 0.7354(3) 0.154(4) Uani 1 4 d SD
C12 C 0.5000 1.0000 0.8145(3) 0.154(4) Uani 1 4 d SD
C13 C 0.5000 0.94847(8) 0.8510(2) 0.154(4) Uani 1 2 d SD
H13A H 0.5000 0.9132 0.8261 0.184 Uiso 1 2 calc SR
C14 C 0.5000 0.94847(8) 0.9239(2) 0.154(4) Uani 1 2 d SD
H14A H 0.5000 0.9132 0.9487 0.184 Uiso 1 2 calc SR
C15 C 0.5000 1.0000 0.9604(2) 0.154(4) Uani 1 4 d SD
O21 O 0.5000 0.8331(3) 0.5588(4) 0.094(3) Uani 1 2 d SDU
C21 C 0.5000 0.8079(5) 0.5000 0.193(5) Uani 1 4 d SDU
C22 C 0.5000 0.7433(5) 0.5000 0.193(5) Uani 1 4 d SD
C23 C 0.5000 0.7136(4) 0.5625(6) 0.193(5) Uani 1 2 d SD
H23A H 0.5000 0.7340 0.6056 0.232 Uiso 1 2 calc SR
C24 C 0.5000 0.6538(4) 0.5628(6) 0.193(5) Uani 1 2 d SD
H24A H 0.5000 0.6335 0.6060 0.232 Uiso 1 2 calc SR
C25 C 0.5000 0.6241(4) 0.5000 0.193(5) Uani 1 4 d SD
C26 C 0.5000 0.5595(3) 0.5000 0.193(5) Uani 1 4 d SD
C27 C 0.55162(19) 0.52979(19) 0.5000 0.193(5) Uani 0.50 2 d SPD
C29 C 0.6071(4) 0.5628(8) 0.5000 0.193(5) Uani 0.50 2 d SPD
H29A H 0.6386 0.5364 0.5000 0.290 Uiso 0.50 2 d SPR
H29B H 0.6091 0.5865 0.4589 0.290 Uiso 0.25 1 d PR
H29C H 0.6091 0.5865 0.5411 0.290 Uiso 0.25 1 d PR
C28 C 0.4490(4) 0.5286(9) 0.5000 0.193(5) Uani 0.50 2 d SPD
H28A H 0.4134 0.5491 0.5000 0.232 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
O1S Zr1 O1S 66.2(6) 13_655 .
O1S Zr1 O2S 70.9(3) 13_655 3_675
O1S Zr1 O2S 108.0(4) . 3_675
O1S Zr1 O2S 108.0(4) 13_655 .
O1S Zr1 O2S 70.9(3) . .
O2S Zr1 O2S 71.2(3) 3_675 .
O1S Zr1 O11 143.7(3) 13_655 .
O1S Zr1 O11 143.7(3) . .
O2S Zr1 O11 77.8(3) 3_675 .
O2S Zr1 O11 77.8(3) . .
O1S Zr1 O21 76.2(3) 13_655 .
O1S Zr1 O21 76.2(3) . .
O2S Zr1 O21 140.9(2) 3_675 .
O2S Zr1 O21 140.9(2) . .
O11 Zr1 O21 122.3(3) . .
O1S Zr1 O1 81.9(4) 13_655 13_655
O1S Zr1 O1 141.6(3) . 13_655
O2S Zr1 O1 79.2(3) 3_675 13_655
O2S Zr1 O1 143.0(3) . 13_655
O11 Zr1 O1 74.4(2) . 13_655
O21 Zr1 O1 75.7(2) . 13_655
O1S Zr1 O1 141.5(3) 13_655 .
O1S Zr1 O1 81.9(4) . .
O2S Zr1 O1 143.0(3) 3_675 .
O2S Zr1 O1 79.2(3) . .
O11 Zr1 O1 74.4(2) . .
O21 Zr1 O1 75.7(2) . .
O1 Zr1 O1 115.5(4) 13_655 .
O1S Zr1 Zr1 89.9(2) 13_655 3_675
O1S Zr1 Zr1 89.9(2) . 3_675
O2S Zr1 Zr1 35.62(17) 3_675 3_675
O2S Zr1 Zr1 35.62(17) . 3_675
O11 Zr1 Zr1 74.4(2) . 3_675
O21 Zr1 Zr1 163.3(2) . 3_675
O1 Zr1 Zr1 111.83(19) 13_655 3_675
O1 Zr1 Zr1 111.83(19) . 3_675
O1S Zr1 Zr1 33.1(3) 13_655 11_556
O1S Zr1 Zr1 33.1(3) . 11_556
O2S Zr1 Zr1 89.5(3) 3_675 11_556
O2S Zr1 Zr1 89.5(3) . 11_556
O11 Zr1 Zr1 164.4(2) . 11_556
O21 Zr1 Zr1 73.3(2) . 11_556
O1 Zr1 Zr1 112.5(2) 13_655 11_556
O1 Zr1 Zr1 112.5(2) . 11_556
Zr1 Zr1 Zr1 90.0 3_675 11_556
O1S Zr1 Zr2 36.3(2) 13_655 9_676
O1S Zr1 Zr2 88.4(3) . 9_676
O2S Zr1 Zr2 34.7(2) 3_675 9_676
O2S Zr1 Zr2 90.4(2) . 9_676
O11 Zr1 Zr2 110.19(15) . 9_676
O21 Zr1 Zr2 109.44(14) . 9_676
O1 Zr1 Zr2 76.9(2) 13_655 9_676
O1 Zr1 Zr2 167.6(2) . 9_676
Zr1 Zr1 Zr2 60.26(4) 3_675 9_676
Zr1 Zr1 Zr2 60.17(5) 11_556 9_676
O1S Zr1 Zr2 88.4(3) 13_655 .
O1S Zr1 Zr2 36.3(2) . .
O2S Zr1 Zr2 90.4(2) 3_675 .
O2S Zr1 Zr2 34.7(2) . .
O11 Zr1 Zr2 110.19(15) . .
O21 Zr1 Zr2 109.44(14) . .
O1 Zr1 Zr2 167.6(2) 13_655 .
O1 Zr1 Zr2 76.9(2) . .
Zr1 Zr1 Zr2 60.26(4) 3_675 .
Zr1 Zr1 Zr2 60.18(5) 11_556 .
Zr2 Zr1 Zr2 90.75(11) 9_676 .
O2S Zr2 O2S 108.1(5) . 11_556
O2S Zr2 O1S 68.8(2) . .
O2S Zr2 O1S 68.8(2) 11_556 .
O2S Zr2 O1S 68.8(2) . 5_576
O2S Zr2 O1S 68.8(2) 11_556 5_576
O1S Zr2 O1S 103.9(6) . 5_576
O2S Zr2 O2 77.7(3) . .
O2S Zr2 O2 141.94(18) 11_556 .
O1S Zr2 O2 79.5(3) . .
O1S Zr2 O2 141.87(19) 5_576 .
O2S Zr2 O2 141.95(18) . 11_556
O2S Zr2 O2 77.7(3) 11_556 11_556
O1S Zr2 O2 79.5(3) . 11_556
O1S Zr2 O2 141.87(19) 5_576 11_556
O2 Zr2 O2 76.3(4) . 11_556
O2S Zr2 O2 77.7(3) . 14_575
O2S Zr2 O2 141.95(18) 11_556 14_575
O1S Zr2 O2 141.87(19) . 14_575
O1S Zr2 O2 79.5(3) 5_576 14_575
O2 Zr2 O2 76.0(4) . 14_575
O2 Zr2 O2 121.3(4) 11_556 14_575
O2S Zr2 O2 141.95(18) . 5_576
O2S Zr2 O2 77.7(3) 11_556 5_576
O1S Zr2 O2 141.87(19) . 5_576
O1S Zr2 O2 79.5(3) 5_576 5_576
O2 Zr2 O2 121.3(4) . 5_576
O2 Zr2 O2 76.0(4) 11_556 5_576
O2 Zr2 O2 76.3(4) 14_575 5_576
O2S Zr2 Zr1 34.88(12) . 3_675
O2S Zr2 Zr1 89.1(2) 11_556 3_675
O1S Zr2 Zr1 87.3(3) . 3_675
O1S Zr2 Zr1 33.98(15) 5_576 3_675
O2 Zr2 Zr1 110.3(2) . 3_675
O2 Zr2 Zr1 164.0(2) 11_556 3_675
O2 Zr2 Zr1 74.7(2) 14_575 3_675
O2 Zr2 Zr1 110.51(19) 5_576 3_675
O2S Zr2 Zr1 89.1(2) . 9_676
O2S Zr2 Zr1 34.88(12) 11_556 9_676
O1S Zr2 Zr1 87.3(3) . 9_676
O1S Zr2 Zr1 33.98(15) 5_576 9_676
O2 Zr2 Zr1 164.0(2) . 9_676
O2 Zr2 Zr1 110.3(2) 11_556 9_676
O2 Zr2 Zr1 110.51(19) 14_575 9_676
O2 Zr2 Zr1 74.7(2) 5_576 9_676
Zr1 Zr2 Zr1 59.65(10) 3_675 9_676
O2S Zr2 Zr1 89.1(2) . 11_556
O2S Zr2 Zr1 34.88(12) 11_556 11_556
O1S Zr2 Zr1 33.98(15) . 11_556
O1S Zr2 Zr1 87.3(3) 5_576 11_556
O2 Zr2 Zr1 110.51(19) . 11_556
O2 Zr2 Zr1 74.7(2) 11_556 11_556
O2 Zr2 Zr1 164.0(2) 14_575 11_556
O2 Zr2 Zr1 110.3(2) 5_576 11_556
Zr1 Zr2 Zr1 89.25(11) 3_675 11_556
Zr1 Zr2 Zr1 59.48(7) 9_676 11_556
O2S Zr2 Zr1 34.88(12) . .
O2S Zr2 Zr1 89.1(2) 11_556 .
O1S Zr2 Zr1 33.98(15) . .
O1S Zr2 Zr1 87.3(3) 5_576 .
O2 Zr2 Zr1 74.7(2) . .
O2 Zr2 Zr1 110.51(19) 11_556 .
O2 Zr2 Zr1 110.3(2) 14_575 .
O2 Zr2 Zr1 164.0(2) 5_576 .
Zr1 Zr2 Zr1 59.49(7) 3_675 .
Zr1 Zr2 Zr1 89.25(11) 9_676 .
Zr1 Zr2 Zr1 59.65(10) 11_556 .
Zr1 O1S Zr1 113.8(6) . 11_556
Zr1 O1S Zr2 109.7(3) . .
Zr1 O1S Zr2 109.7(3) 11_556 .
Zr2 O2S Zr1 110.4(3) . 3_675
Zr2 O2S Zr1 110.4(3) . .
Zr1 O2S Zr1 108.8(3) 3_675 .
C1 O1 Zr1 127.9(4) . .
C1 O2 Zr2 128.5(5) . .
O1 C1 O2 131.9(5) . .
O1 C1 C2 108.6(4) . .
O2 C1 C2 119.4(5) . .
C3 C2 C7 119.95(10) . .
C3 C2 C1 120.1(2) . .
C7 C2 C1 119.9(2) . .
C4 C3 C2 120.02(11) . .
C4 C3 H3A 120.0 . .
C2 C3 H3A 120.0 . .
C3 C4 C5 120.02(11) . .
C3 C4 H4A 120.0 . .
C5 C4 H4A 120.0 . .
C6 C5 C4 119.96(8) . .
C6 C5 C5 120.4(3) . 8_666
C4 C5 C5 119.7(2) . 8_666
C7 C6 C5 120.01(13) . .
C7 C6 H6A 120.0 . .
C5 C6 H6A 120.0 . .
C6 C7 C2 120.03(12) . .
C6 C7 H7A 120.0 . .
C2 C7 H7A 120.0 . .
C11 O11 Zr1 133.4(6) . .
O11 C11 O11 124.5(9) . 3_675
O11 C11 C12 117.7(4) . .
O11 C11 C12 117.7(4) 3_675 .
C13 C12 C13 119.8(2) 3_675 .
C13 C12 C11 120.09(11) 3_675 .
C13 C12 C11 120.09(11) . .
C12 C13 C14 120.09(14) . .
C12 C13 H13A 120.0 . .
C14 C13 H13A 120.0 . .
C15 C14 C13 120.09(14) . .
C15 C14 H14A 120.0 . .
C13 C14 H14A 120.0 . .
C14 C15 C14 119.8(2) . 3_675
C14 C15 C15 120.09(11) . 5_577
C14 C15 C15 120.09(11) 3_675 5_577
C21 O21 Zr1 134.3(8) . .
O21 C21 O21 124.6(13) 11_556 .
O21 C21 C22 117.7(6) 11_556 .
O21 C21 C22 117.7(6) . .
C23 C22 C23 119.6(11) 11_556 .
C23 C22 C21 120.2(5) 11_556 .
C23 C22 C21 120.2(5) . .
C22 C23 C24 120.4(9) . .
C22 C23 H23A 119.8 . .
C24 C23 H23A 119.8 . .
C25 C24 C23 119.8(8) . .
C25 C24 H24A 120.1 . .
C23 C24 H24A 120.1 . .
C24 C25 C24 120.0(11) . 11_556
C24 C25 C26 120.0(5) . .
C24 C25 C26 120.0(5) 11_556 .
C28 C26 C28 117.5(16) 13_655 .
C28 C26 C27 118.8(9) 13_655 6_656
C28 C26 C27 1.3(9) . 6_656
C28 C26 C27 1.3(9) 13_655 .
C28 C26 C27 118.8(9) . .
C27 C26 C27 120.1(8) 6_656 .
C28 C26 C25 121.2(8) 13_655 .
C28 C26 C25 121.2(8) . .
C27 C26 C25 119.9(4) 6_656 .
C27 C26 C25 119.9(4) . .
C28 C27 C27 27(10) 13_655 5_566
C28 C27 C26 93(10) 13_655 .
C27 C27 C26 119.9(4) 5_566 .
C28 C27 C28 26(10) 13_655 9_666
C27 C27 C28 0.6(5) 5_566 9_666
C26 C27 C28 119.3(7) . 9_666
C28 C27 C29 147(10) 13_655 .
C27 C27 C29 120.8(7) 5_566 .
C26 C27 C29 119.3(8) . .
C28 C27 C29 121.4(10) 9_666 .
C28 C29 C27 0.6(6) 13_655 .
C28 C29 H29A 108.5 13_655 .
C27 C29 H29A 109.1 . .
C28 C29 H29B 110.0 13_655 .
C27 C29 H29B 109.6 . .
H29A C29 H29B 109.5 . .
C28 C29 H29C 110.0 13_655 .
C27 C29 H29C 109.6 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C27 C28 C26 85(10) 6_656 .
C27 C28 C27 153(10) 6_656 9_666
C26 C28 C27 121.8(12) . 9_666
C27 C28 C28 153(10) 6_656 5_566
C26 C28 C28 121.2(8) . 5_566
C27 C28 C28 0.6(5) 9_666 5_566
C27 C28 C29 32(10) 6_656 13_655
C26 C28 C29 117.3(15) . 13_655
C27 C28 C29 120.8(9) 9_666 13_655
C28 C28 C29 121.4(9) 5_566 13_655
C27 C28 H28A 33.4 6_656 .
C26 C28 H28A 118.8 . .
C27 C28 H28A 119.4 9_666 .
C28 C28 H28A 120.0 5_566 .
C29 C28 H28A 1.4 13_655 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr1 O1S 2.102(7) 13_655
Zr1 O1S 2.102(7) .
Zr1 O2S 2.160(5) 3_675
Zr1 O2S 2.160(5) .
Zr1 O11 2.198(9) .
Zr1 O21 2.231(6) .
Zr1 O1 2.243(7) 13_655
Zr1 O1 2.243(7) .
Zr1 Zr1 3.512(2) 3_675
Zr1 Zr1 3.521(6) 11_556
Zr1 Zr2 3.540(4) 9_676
Zr1 Zr2 3.540(4) .
Zr2 O2S 2.150(10) .
Zr2 O2S 2.150(10) 11_556
Zr2 O1S 2.225(9) .
Zr2 O1S 2.225(9) 5_576
Zr2 O2 2.289(6) .
Zr2 O2 2.289(6) 11_556
Zr2 O2 2.289(6) 14_575
Zr2 O2 2.289(6) 5_576
Zr2 Zr1 3.540(4) 3_675
Zr2 Zr1 3.540(4) 9_676
Zr2 Zr1 3.540(4) 11_556
O1S Zr1 2.102(7) 11_556
O2S Zr1 2.160(5) 3_675
O1 C1 1.315(4) .
O2 C1 1.342(5) .
C1 C2 1.5085(15) .
C2 C3 1.3903(11) .
C2 C7 1.390(2) .
C3 C4 1.3902(13) .
C3 H3A 0.9500 .
C4 C5 1.390(2) .
C4 H4A 0.9500 .
C5 C6 1.3904(11) .
C5 C5 1.540(8) 8_666
C6 C7 1.3901(14) .
C6 H6A 0.9500 .
C7 H7A 0.9500 .
O11 C11 1.314(9) .
C11 O11 1.314(9) 3_675
C11 C12 1.507(4) .
C12 C13 1.3896(12) 3_675
C12 C13 1.3897(11) .
C13 C14 1.390(2) .
C13 H13A 0.9500 .
C14 C15 1.3896(12) .
C14 H14A 0.9500 .
C15 C14 1.3896(12) 3_675
C15 C15 1.510(9) 5_577
O21 C21 1.266(5) .
C21 O21 1.266(5) 11_556
C21 C22 1.507(3) .
C22 C23 1.379(8) 11_556
C22 C23 1.379(8) .
C23 C24 1.396(7) .
C23 H23A 0.9500 .
C24 C25 1.383(9) .
C24 H24A 0.9500 .
C25 C24 1.383(9) 11_556
C25 C26 1.508(5) .
C26 C28 1.392(9) 13_655
C26 C28 1.392(9) .
C26 C27 1.390(5) 6_656
C26 C27 1.390(5) .
C27 C28 0.03(2) 13_655
C27 C27 1.390(9) 5_566
C27 C28 1.36(2) 9_666
C27 C29 1.507(5) .
C29 C28 1.534(19) 13_655
C29 H29A 0.9601 .
C29 H29B 0.9599 .
C29 H29C 0.9599 .
C28 C27 0.03(2) 6_656
C28 C27 1.36(2) 9_666
C28 C28 1.33(4) 5_566
C28 C29 1.534(19) 13_655
C28 H28A 0.9600 .
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 O2S -125.8(4) 13_655 .
O1S Zr1 Zr2 O2S -175.8(6) . .
O2S Zr1 Zr2 O2S -54.9(3) 3_675 .
O11 Zr1 Zr2 O2S 22.3(4) . .
O21 Zr1 Zr2 O2S 159.5(4) . .
O1 Zr1 Zr2 O2S -87.7(10) 13_655 .
O1 Zr1 Zr2 O2S 90.0(4) . .
Zr1 Zr1 Zr2 O2S -35.0(4) 3_675 .
Zr1 Zr1 Zr2 O2S -144.1(4) 11_556 .
Zr2 Zr1 Zr2 O2S -89.6(4) 9_676 .
O1S Zr1 Zr2 O2S -1.3(3) 13_655 11_556
O1S Zr1 Zr2 O2S -51.3(5) . 11_556
O2S Zr1 Zr2 O2S 69.6(3) 3_675 11_556
O2S Zr1 Zr2 O2S 124.5(5) . 11_556
O11 Zr1 Zr2 O2S 146.8(2) . 11_556
O21 Zr1 Zr2 O2S -76.1(2) . 11_556
O1 Zr1 Zr2 O2S 36.7(9) 13_655 11_556
O1 Zr1 Zr2 O2S -145.5(2) . 11_556
Zr1 Zr1 Zr2 O2S 89.51(14) 3_675 11_556
Zr1 Zr1 Zr2 O2S -19.61(12) 11_556 11_556
Zr2 Zr1 Zr2 O2S 34.89(12) 9_676 11_556
O1S Zr1 Zr2 O1S 50.0(5) 13_655 .
O2S Zr1 Zr2 O1S 120.9(6) 3_675 .
O2S Zr1 Zr2 O1S 175.8(6) . .
O11 Zr1 Zr2 O1S -161.9(5) . .
O21 Zr1 Zr2 O1S -24.7(5) . .
O1 Zr1 Zr2 O1S 88.1(10) 13_655 .
O1 Zr1 Zr2 O1S -94.2(5) . .
Zr1 Zr1 Zr2 O1S 140.8(5) 3_675 .
Zr1 Zr1 Zr2 O1S 31.7(5) 11_556 .
Zr2 Zr1 Zr2 O1S 86.2(5) 9_676 .
O1S Zr1 Zr2 O1S -70.1(3) 13_655 5_576
O1S Zr1 Zr2 O1S -120.2(7) . 5_576
O2S Zr1 Zr2 O1S 0.8(3) 3_675 5_576
O2S Zr1 Zr2 O1S 55.6(4) . 5_576
O11 Zr1 Zr2 O1S 77.9(2) . 5_576
O21 Zr1 Zr2 O1S -144.9(2) . 5_576
O1 Zr1 Zr2 O1S -32.1(9) 13_655 5_576
O1 Zr1 Zr2 O1S 145.7(2) . 5_576
Zr1 Zr1 Zr2 O1S 20.69(16) 3_675 5_576
Zr1 Zr1 Zr2 O1S -88.43(16) 11_556 5_576
Zr2 Zr1 Zr2 O1S -33.94(16) 9_676 5_576
O1S Zr1 Zr2 O2 143.8(3) 13_655 .
O1S Zr1 Zr2 O2 93.8(5) . .
O2S Zr1 Zr2 O2 -145.3(3) 3_675 .
O2S Zr1 Zr2 O2 -90.4(4) . .
O11 Zr1 Zr2 O2 -68.1(3) . .
O21 Zr1 Zr2 O2 69.1(3) . .
O1 Zr1 Zr2 O2 -178.1(9) 13_655 .
O1 Zr1 Zr2 O2 -0.4(3) . .
Zr1 Zr1 Zr2 O2 -125.4(2) 3_675 .
Zr1 Zr1 Zr2 O2 125.52(19) 11_556 .
Zr2 Zr1 Zr2 O2 -179.98(19) 9_676 .
O1S Zr1 Zr2 O2 75.2(3) 13_655 11_556
O1S Zr1 Zr2 O2 25.2(5) . 11_556
O2S Zr1 Zr2 O2 146.1(3) 3_675 11_556
O2S Zr1 Zr2 O2 -159.0(4) . 11_556
O11 Zr1 Zr2 O2 -136.7(3) . 11_556
O21 Zr1 Zr2 O2 0.5(3) . 11_556
O1 Zr1 Zr2 O2 113.3(9) 13_655 11_556
O1 Zr1 Zr2 O2 -69.0(3) . 11_556
Zr1 Zr1 Zr2 O2 166.1(2) 3_675 11_556
Zr1 Zr1 Zr2 O2 56.9(2) 11_556 11_556
Zr2 Zr1 Zr2 O2 111.4(2) 9_676 11_556
O1S Zr1 Zr2 O2 -147.8(3) 13_655 14_575
O1S Zr1 Zr2 O2 162.1(5) . 14_575
O2S Zr1 Zr2 O2 -77.0(3) 3_675 14_575
O2S Zr1 Zr2 O2 -22.1(4) . 14_575
O11 Zr1 Zr2 O2 0.2(3) . 14_575
O21 Zr1 Zr2 O2 137.4(3) . 14_575
O1 Zr1 Zr2 O2 -109.8(9) 13_655 14_575
O1 Zr1 Zr2 O2 67.9(3) . 14_575
Zr1 Zr1 Zr2 O2 -57.0(2) 3_675 14_575
Zr1 Zr1 Zr2 O2 -166.1(2) 11_556 14_575
Zr2 Zr1 Zr2 O2 -111.6(2) 9_676 14_575
O1S Zr1 Zr2 O2 -36.1(7) 13_655 5_576
O1S Zr1 Zr2 O2 -86.1(8) . 5_576
O2S Zr1 Zr2 O2 34.8(7) 3_675 5_576
O2S Zr1 Zr2 O2 89.7(8) . 5_576
O11 Zr1 Zr2 O2 111.9(7) . 5_576
O21 Zr1 Zr2 O2 -110.9(7) . 5_576
O1 Zr1 Zr2 O2 1.9(11) 13_655 5_576
O1 Zr1 Zr2 O2 179.7(7) . 5_576
Zr1 Zr1 Zr2 O2 54.7(7) 3_675 5_576
Zr1 Zr1 Zr2 O2 -54.4(7) 11_556 5_576
Zr2 Zr1 Zr2 O2 0.1(7) 9_676 5_576
O1S Zr1 Zr2 Zr1 -90.8(2) 13_655 3_675
O1S Zr1 Zr2 Zr1 -140.8(5) . 3_675
O2S Zr1 Zr2 Zr1 -19.9(2) 3_675 3_675
O2S Zr1 Zr2 Zr1 35.0(4) . 3_675
O11 Zr1 Zr2 Zr1 57.24(18) . 3_675
O21 Zr1 Zr2 Zr1 -165.58(16) . 3_675
O1 Zr1 Zr2 Zr1 -52.8(9) 13_655 3_675
O1 Zr1 Zr2 Zr1 125.0(2) . 3_675
Zr1 Zr1 Zr2 Zr1 -109.12(5) 11_556 3_675
Zr2 Zr1 Zr2 Zr1 -54.63(6) 9_676 3_675
O1S Zr1 Zr2 Zr1 -36.2(2) 13_655 9_676
O1S Zr1 Zr2 Zr1 -86.2(5) . 9_676
O2S Zr1 Zr2 Zr1 34.7(2) 3_675 9_676
O2S Zr1 Zr2 Zr1 89.6(4) . 9_676
O11 Zr1 Zr2 Zr1 111.87(18) . 9_676
O21 Zr1 Zr2 Zr1 -110.95(18) . 9_676
O1 Zr1 Zr2 Zr1 1.9(9) 13_655 9_676
O1 Zr1 Zr2 Zr1 179.6(2) . 9_676
Zr1 Zr1 Zr2 Zr1 54.63(6) 3_675 9_676
Zr1 Zr1 Zr2 Zr1 -54.49(5) 11_556 9_676
Zr2 Zr1 Zr2 Zr1 0.0 9_676 9_676
O1S Zr1 Zr2 Zr1 18.3(2) 13_655 11_556
O1S Zr1 Zr2 Zr1 -31.7(5) . 11_556
O2S Zr1 Zr2 Zr1 89.2(2) 3_675 11_556
O2S Zr1 Zr2 Zr1 144.1(4) . 11_556
O11 Zr1 Zr2 Zr1 166.36(17) . 11_556
O21 Zr1 Zr2 Zr1 -56.46(17) . 11_556
O1 Zr1 Zr2 Zr1 56.4(9) 13_655 11_556
O1 Zr1 Zr2 Zr1 -125.9(2) . 11_556
Zr1 Zr1 Zr2 Zr1 109.12(5) 3_675 11_556
Zr2 Zr1 Zr2 Zr1 54.49(5) 9_676 11_556
O1S Zr1 O1S Zr1 0.2(5) 13_655 11_556
O2S Zr1 O1S Zr1 58.9(5) 3_675 11_556
O2S Zr1 O1S Zr1 120.9(5) . 11_556
O11 Zr1 O1S Zr1 152.9(4) . 11_556
O21 Zr1 O1S Zr1 -80.6(4) . 11_556
O1 Zr1 O1S Zr1 -36.4(8) 13_655 11_556
O1 Zr1 O1S Zr1 -157.8(4) . 11_556
Zr1 Zr1 O1S Zr1 90.1(4) 3_675 11_556
Zr2 Zr1 O1S Zr1 29.9(4) 9_676 11_556
Zr2 Zr1 O1S Zr1 123.4(7) . 11_556
O1S Zr1 O1S Zr2 -123.2(3) 13_655 .
O2S Zr1 O1S Zr2 -64.4(5) 3_675 .
O2S Zr1 O1S Zr2 -2.5(4) . .
O11 Zr1 O1S Zr2 29.5(8) . .
O21 Zr1 O1S Zr2 156.0(5) . .
O1 Zr1 O1S Zr2 -159.8(3) 13_655 .
O1 Zr1 O1S Zr2 78.8(4) . .
Zr1 Zr1 O1S Zr2 -33.2(4) 3_675 .
Zr1 Zr1 O1S Zr2 -123.4(7) 11_556 .
Zr2 Zr1 O1S Zr2 -93.5(4) 9_676 .
O2S Zr2 O1S Zr1 2.6(4) . .
O2S Zr2 O1S Zr1 123.1(6) 11_556 .
O1S Zr2 O1S Zr1 62.9(4) 5_576 .
O2 Zr2 O1S Zr1 -78.2(4) . .
O2 Zr2 O1S Zr1 -156.0(5) 11_556 .
O2 Zr2 O1S Zr1 -27.8(9) 14_575 .
O2 Zr2 O1S Zr1 153.5(3) 5_576 .
Zr1 Zr2 O1S Zr1 33.0(4) 3_675 .
Zr1 Zr2 O1S Zr1 92.7(4) 9_676 .
Zr1 Zr2 O1S Zr1 125.7(8) 11_556 .
O2S Zr2 O1S Zr1 -123.1(6) . 11_556
O2S Zr2 O1S Zr1 -2.6(4) 11_556 11_556
O1S Zr2 O1S Zr1 -62.9(4) 5_576 11_556
O2 Zr2 O1S Zr1 156.0(5) . 11_556
O2 Zr2 O1S Zr1 78.2(4) 11_556 11_556
O2 Zr2 O1S Zr1 -153.5(3) 14_575 11_556
O2 Zr2 O1S Zr1 27.8(9) 5_576 11_556
Zr1 Zr2 O1S Zr1 -92.7(4) 3_675 11_556
Zr1 Zr2 O1S Zr1 -33.0(4) 9_676 11_556
Zr1 Zr2 O1S Zr1 -125.7(8) . 11_556
O2S Zr2 O2S Zr1 60.2(3) 11_556 3_675
O1S Zr2 O2S Zr1 117.8(5) . 3_675
O1S Zr2 O2S Zr1 2.5(4) 5_576 3_675
O2 Zr2 O2S Zr1 -158.9(4) . 3_675
O2 Zr2 O2S Zr1 153.4(3) 11_556 3_675
O2 Zr2 O2S Zr1 -80.8(3) 14_575 3_675
O2 Zr2 O2S Zr1 -33.0(7) 5_576 3_675
Zr1 Zr2 O2S Zr1 30.4(3) 9_676 3_675
Zr1 Zr2 O2S Zr1 89.9(3) 11_556 3_675
Zr1 Zr2 O2S Zr1 120.3(6) . 3_675
O2S Zr2 O2S Zr1 -60.2(3) 11_556 .
O1S Zr2 O2S Zr1 -2.5(4) . .
O1S Zr2 O2S Zr1 -117.8(5) 5_576 .
O2 Zr2 O2S Zr1 80.8(3) . .
O2 Zr2 O2S Zr1 33.0(7) 11_556 .
O2 Zr2 O2S Zr1 158.9(4) 14_575 .
O2 Zr2 O2S Zr1 -153.4(3) 5_576 .
Zr1 Zr2 O2S Zr1 -120.3(6) 3_675 .
Zr1 Zr2 O2S Zr1 -89.9(3) 9_676 .
Zr1 Zr2 O2S Zr1 -30.4(3) 11_556 .
O1S Zr1 O2S Zr2 58.5(4) 13_655 .
O1S Zr1 O2S Zr2 2.6(4) . .
O2S Zr1 O2S Zr2 120.2(2) 3_675 .
O11 Zr1 O2S Zr2 -158.6(4) . .
O21 Zr1 O2S Zr2 -31.6(7) . .
O1 Zr1 O2S Zr2 159.1(4) 13_655 .
O1 Zr1 O2S Zr2 -82.4(4) . .
Zr1 Zr1 O2S Zr2 121.3(6) 3_675 .
Zr1 Zr1 O2S Zr2 30.6(3) 11_556 .
Zr2 Zr1 O2S Zr2 90.8(3) 9_676 .
O1S Zr1 O2S Zr1 -62.8(5) 13_655 3_675
O1S Zr1 O2S Zr1 -118.7(5) . 3_675
O2S Zr1 O2S Zr1 -1.1(6) 3_675 3_675
O11 Zr1 O2S Zr1 80.0(4) . 3_675
O21 Zr1 O2S Zr1 -153.0(3) . 3_675
O1 Zr1 O2S Zr1 37.8(8) 13_655 3_675
O1 Zr1 O2S Zr1 156.2(5) . 3_675
Zr1 Zr1 O2S Zr1 -90.7(4) 11_556 3_675
Zr2 Zr1 O2S Zr1 -30.6(4) 9_676 3_675
Zr2 Zr1 O2S Zr1 -121.3(6) . 3_675
O1S Zr1 O1 C1 -67.6(11) 13_655 .
O1S Zr1 O1 C1 -34.1(9) . .
O2S Zr1 O1 C1 75.1(10) 3_675 .
O2S Zr1 O1 C1 37.9(9) . .
O11 Zr1 O1 C1 118.1(9) . .
O21 Zr1 O1 C1 -111.9(9) . .
O1 Zr1 O1 C1 -178.1(7) 13_655 .
Zr1 Zr1 O1 C1 52.5(9) 3_675 .
Zr1 Zr1 O1 C1 -47.1(9) 11_556 .
Zr2 Zr1 O1 C1 4.4(16) 9_676 .
Zr2 Zr1 O1 C1 2.4(8) . .
O2S Zr2 O2 C1 -37.2(8) . .
O2S Zr2 O2 C1 66.6(10) 11_556 .
O1S Zr2 O2 C1 33.2(8) . .
O1S Zr2 O2 C1 -66.0(10) 5_576 .
O2 Zr2 O2 C1 114.8(8) 11_556 .
O2 Zr2 O2 C1 -117.4(8) 14_575 .
O2 Zr2 O2 C1 178.6(9) 5_576 .
Zr1 Zr2 O2 C1 -49.9(8) 3_675 .
Zr1 Zr2 O2 C1 -1.5(13) 9_676 .
Zr1 Zr2 O2 C1 47.2(8) 11_556 .
Zr1 Zr2 O2 C1 -1.4(8) . .
Zr1 O1 C1 O2 -4.9(17) . .
Zr1 O1 C1 C2 173.5(4) . .
Zr2 O2 C1 O1 4.2(17) . .
Zr2 O2 C1 C2 -174.1(3) . .
O1 C1 C2 C3 -8.2(8) . .
O2 C1 C2 C3 170.5(9) . .
O1 C1 C2 C7 171.8(8) . .
O2 C1 C2 C7 -9.5(9) . .
C7 C2 C3 C4 0.00(4) . .
C1 C2 C3 C4 180.00(3) . .
C2 C3 C4 C5 0.00(6) . .
C3 C4 C5 C6 0.00(8) . .
C3 C4 C5 C5 180.00(4) . 8_666
C4 C5 C6 C7 0.00(8) . .
C5 C5 C6 C7 180.00(5) 8_666 .
C5 C6 C7 C2 0.00(8) . .
C3 C2 C7 C6 0.00(6) . .
C1 C2 C7 C6 180.00(4) . .
O1S Zr1 O11 C11 67.4(6) 13_655 .
O1S Zr1 O11 C11 -67.4(6) . .
O2S Zr1 O11 C11 36.56(19) 3_675 .
O2S Zr1 O11 C11 -36.56(18) . .
O21 Zr1 O11 C11 180.000(2) . .
O1 Zr1 O11 C11 118.6(2) 13_655 .
O1 Zr1 O11 C11 -118.6(2) . .
Zr1 Zr1 O11 C11 0.000(3) 3_675 .
Zr1 Zr1 O11 C11 0.000(8) 11_556 .
Zr2 Zr1 O11 C11 49.31(8) 9_676 .
Zr2 Zr1 O11 C11 -49.31(8) . .
Zr1 O11 C11 O11 0.000(3) . 3_675
Zr1 O11 C11 C12 180.000(3) . .
O11 C11 C12 C13 180.000(1) . 3_675
O11 C11 C12 C13 0.000(5) 3_675 3_675
O11 C11 C12 C13 0.000(5) . .
O11 C11 C12 C13 180.000(2) 3_675 .
C13 C12 C13 C14 0.000(2) 3_675 .
C11 C12 C13 C14 180.0 . .
C12 C13 C14 C15 0.000(5) . .
C13 C14 C15 C14 0.000(2) . 3_675
C13 C14 C15 C15 180.000(1) . 5_577
O1S Zr1 O21 C21 -34.2(3) 13_655 .
O1S Zr1 O21 C21 34.2(3) . .
O2S Zr1 O21 C21 -67.5(5) 3_675 .
O2S Zr1 O21 C21 67.5(5) . .
O11 Zr1 O21 C21 180.000(4) . .
O1 Zr1 O21 C21 -119.2(2) 13_655 .
O1 Zr1 O21 C21 119.2(2) . .
Zr1 Zr1 O21 C21 0.000(8) 3_675 .
Zr1 Zr1 O21 C21 0.000(3) 11_556 .
Zr2 Zr1 O21 C21 -49.00(9) 9_676 .
Zr2 Zr1 O21 C21 49.00(9) . .
Zr1 O21 C21 O21 0.000(4) . 11_556
Zr1 O21 C21 C22 180.000(3) . .
O21 C21 C22 C23 0.000(4) 11_556 11_556
O21 C21 C22 C23 180.000(2) . 11_556
O21 C21 C22 C23 180.000(2) 11_556 .
O21 C21 C22 C23 0.000(4) . .
C23 C22 C23 C24 0.000(4) 11_556 .
C21 C22 C23 C24 180.000(3) . .
C22 C23 C24 C25 0.000(4) . .
C23 C24 C25 C24 0.000(3) . 11_556
C23 C24 C25 C26 180.000(3) . .
C24 C25 C26 C28 -90.000(1) . 13_655
C24 C25 C26 C28 90.0 11_556 13_655
C24 C25 C26 C28 90.000(1) . .
C24 C25 C26 C28 -90.000(1) 11_556 .
C24 C25 C26 C27 90.000(1) . 6_656
C24 C25 C26 C27 -90.000(1) 11_556 6_656
C24 C25 C26 C27 -90.000(1) . .
C24 C25 C26 C27 90.000(1) 11_556 .
C28 C26 C27 C28 0.0 . 13_655
C27 C26 C27 C28 0.0 6_656 13_655
C25 C26 C27 C28 180.0 . 13_655
C28 C26 C27 C27 0.0 13_655 5_566
C28 C26 C27 C27 0.0 . 5_566
C27 C26 C27 C27 0.0 6_656 5_566
C25 C26 C27 C27 180.0 . 5_566
C28 C26 C27 C28 0.0 13_655 9_666
C28 C26 C27 C28 0.0 . 9_666
C27 C26 C27 C28 0.0 6_656 9_666
C25 C26 C27 C28 180.0 . 9_666
C28 C26 C27 C29 180.0 13_655 .
C28 C26 C27 C29 180.0 . .
C27 C26 C27 C29 180.0 6_656 .
C25 C26 C27 C29 0.0 . .
C27 C27 C29 C28 0.0 5_566 13_655
C26 C27 C29 C28 180.0 . 13_655
C28 C27 C29 C28 0.0 9_666 13_655
C28 C26 C28 C27 180.0 13_655 6_656
C27 C26 C28 C27 180.0 . 6_656
C25 C26 C28 C27 0.0 . 6_656
C28 C26 C28 C27 0.0 13_655 9_666
C27 C26 C28 C27 180.0 6_656 9_666
C27 C26 C28 C27 0.0 . 9_666
C25 C26 C28 C27 180.0 . 9_666
C28 C26 C28 C28 0.0 13_655 5_566
C27 C26 C28 C28 180.0 6_656 5_566
C27 C26 C28 C28 0.0 . 5_566
C25 C26 C28 C28 180.0 . 5_566
C28 C26 C28 C29 180.0 13_655 13_655
C27 C26 C28 C29 0.0 6_656 13_655
C27 C26 C28 C29 180.0 . 13_655
C25 C26 C28 C29 0.0 . 13_655
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 -0.004 -0.004 -0.025 7153 2263 ' '
