#------------------------------------------------------------------------------
#$Date: 2017-09-27 16:12:17 +0300 (Wed, 27 Sep 2017) $
#$Revision: 201370 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/62/7106232.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_7106232
loop_
_publ_author_name
'Yanfeng Bi'
'Shangchao Du'
'Wuping Liao'
_publ_section_title
;
 p-tert-Butylthiacalix[4]arene-surpported High-nuclearity {Co24M8} (M = Mo
 or W) Nanospheres and the Hybrids with Keggin Polyoxometalates
;
_journal_name_full               Chem.Commun.
_journal_page_first              4724
_journal_paper_doi               10.1039/c0cc05574c
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety
Co24(C40H44O4S4)6(MoO4)8Cl6](OH)2(CHCl3)12(CH3CH2OH)12
_chemical_formula_sum            'C276 H350 Cl42 Co24 Mo8 O70 S24'
_chemical_formula_weight         9227.74
_chemical_name_systematic        ?
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_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                   26.9672(15)
_cell_length_b                   26.9672(15)
_cell_length_c                   29.0503(15)
_cell_measurement_reflns_used    9948
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.9717
_cell_measurement_theta_min      2.3717
_cell_volume                     21126(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0442
_diffrn_reflns_av_sigmaI/netI    0.0184
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            76176
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.03
_exptl_absorpt_coefficient_mu    1.582
_exptl_absorpt_correction_T_max  0.7123
_exptl_absorpt_correction_T_min  0.6838
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick, 1996'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             9296
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_refine_diff_density_max         1.668
_refine_diff_density_min         -1.590
_refine_diff_density_rms         0.257
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         5153
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0946
_refine_ls_R_factor_gt           0.0870
_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)+(0.1663P)²+247.3424P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2481
_refine_ls_wR_factor_ref         0.2585
_reflns_number_gt                4415
_reflns_number_total             5153
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0cc05574c.txt
_cod_data_source_block           compound_1
_cod_original_sg_symbol_H-M      ' I4/mmm'
_cod_database_code               7106232
#BEGIN Tags that were not found in dictionaries:
_platon_compound_1_details
;
SQUEEZE removed two (OH)- anions, 12 disordered CHCl3,
and 12 disordered CH3CH2OH
per formula unit. This valueis calculated based upon charge balance
considerations, volume/count_electrons analysis, and TG experiment.
See ref. Bi, Y. F.; Wang, X. T.; Liao, W. P.; Wang, X. F.; Wang, X. W.;
Zhang, H. J.; Gao, S. J. Am. Chem. Soc. 2009, 131, 11650.

CHEMW03_ALERT_2_A ALERT
PROBLEM: The ratio of given/expected molecular weight as
RESPONSE: This is caused by the given molecular weight being increased
from the atom count to account for two (OH)- anions, 12 disordered CHCl3,
and 12 disordered CH3CH2OH omitted by SQUEEZE.

_PLAT043_ALERT_1_A
PROBLEM: Check Reported Molecular Weight ................9227.74
RESPONSE: This is caused by the given molecular weight being increased
from the atom count to account for two (OH)- anions, 12 disordered CHCl3,
and 12 disordered CH3CH2OH omitted by SQUEEZE.

_PLAT051_ALERT_1_A
PROBLEM: Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by........15.13 Perc
RESPONSE: This is caused by the given molecular weight being increased
from the atom count to account for two (OH)- anions, 12 disordered CHCl3,
and 12 disordered CH3CH2OH omitted by SQUEEZE.

_PLAT220_ALERT_2_A
PROBLEM: Large Non-Solvent C Ueq(max)/Ueq(min) ... 7.43 Ratio
PLAT201_ALERT_2_B
PROBLEM: Isotropic non-H Atoms in Main Residue(s) ....... 6
RESPONSE: These is caused by the weak high-angle diffractions
and the disorder of tert-butyl atoms.
;
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x, y, -z'
'x, -y, -z'
'y, x, -z'
'-y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'x, -y, z'
'-x, y, z'
'-y, -x, z'
'y, x, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, 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
Co1 Co 0.08909(4) 0.17241(4) 0.0000 0.0226(3) Uani 1 2 d S . .
Co2 Co 0.0000 0.17231(4) 0.08191(4) 0.0232(3) Uani 1 2 d S . .
Co3 Co 0.0000 0.08879(4) 0.15908(4) 0.0235(3) Uani 1 2 d S . .
Mo1 Mo 0.11308(3) 0.11308(3) 0.10464(3) 0.0404(3) Uani 1 2 d S . .
S1 S 0.14432(8) 0.24508(8) 0.0000 0.0282(5) Uani 1 2 d S . .
S2 S 0.0000 0.24488(8) 0.13341(7) 0.0283(5) Uani 1 2 d S . .
S3 S 0.0000 0.14402(8) 0.22642(7) 0.0268(5) Uani 1 2 d S . .
Cl1 Cl 0.0000 0.12339(14) 0.0000 0.0445(8) Uani 1 4 d S . .
Cl2 Cl 0.0000 0.0000 0.11407(19) 0.0490(13) Uani 1 8 d S . .
O1 O 0.05611(14) 0.20782(14) 0.05176(13) 0.0235(8) Uani 1 1 d . . .
O2 O 0.05596(15) 0.05596(15) 0.1921(2) 0.0261(12) Uani 1 2 d S . .
O3 O 0.1273(2) 0.1273(2) 0.0456(3) 0.0431(18) Uani 1 2 d S . .
O4 O 0.04868(19) 0.12649(19) 0.11690(18) 0.0438(13) Uani 1 1 d . . .
O5 O 0.1490(3) 0.1490(3) 0.1382(4) 0.092(3) Uani 1 2 d S . .
C1 C 0.0734(2) 0.2504(2) 0.0680(2) 0.0260(13) Uani 1 1 d . . .
C2 C 0.1144(2) 0.2741(2) 0.0480(2) 0.0279(13) Uani 1 1 d . . .
C3 C 0.1331(3) 0.3178(3) 0.0661(3) 0.0485(19) Uani 1 1 d . . .
H3A H 0.1611 0.3326 0.0517 0.058 Uiso 1 1 calc R . .
C4 C 0.1127(4) 0.3408(3) 0.1041(3) 0.063(3) Uani 1 1 d . . .
C5 C 0.0708(3) 0.3178(3) 0.1234(3) 0.054(2) Uani 1 1 d . . .
H5A H 0.0553 0.3328 0.1492 0.065 Uiso 1 1 calc R . .
C6 C 0.0515(2) 0.2745(2) 0.1061(2) 0.0289(13) Uani 1 1 d . . .
C7 C 0.0733(2) 0.0733(2) 0.2311(3) 0.0275(18) Uani 1 2 d S . .
C8 C 0.0515(2) 0.1147(2) 0.2539(2) 0.0251(12) Uani 1 1 d . . .
C9 C 0.0698(3) 0.1326(3) 0.2946(3) 0.0457(19) Uani 1 1 d . . .
H9A H 0.0543 0.1605 0.3084 0.055 Uiso 1 1 calc R . .
C10 C 0.1108(4) 0.1108(4) 0.3164(4) 0.054(3) Uani 1 2 d S . .
C11 C 0.1345(9) 0.3874(9) 0.1245(8) 0.188(5) Uiso 1 1 d D . .
C13 C 0.1683(9) 0.4182(9) 0.0910(9) 0.188(5) Uiso 1 1 d D . .
H13A H 0.1816 0.4471 0.1074 0.282 Uiso 1 1 calc R . .
H13B H 0.1485 0.4294 0.0647 0.282 Uiso 1 1 calc R . .
H13C H 0.1956 0.3974 0.0801 0.282 Uiso 1 1 calc R . .
C14 C 0.0903(9) 0.4229(9) 0.1316(8) 0.188(5) Uiso 1 1 d D . .
H14A H 0.1020 0.4538 0.1455 0.282 Uiso 1 1 calc R . .
H14B H 0.0658 0.4073 0.1519 0.282 Uiso 1 1 calc R . .
H14C H 0.0749 0.4301 0.1018 0.282 Uiso 1 1 calc R . .
C15 C 0.1533(10) 0.3799(8) 0.1741(8) 0.188(5) Uiso 1 1 d D . .
H15A H 0.1668 0.4109 0.1844 0.282 Uiso 1 1 d R . .
H15B H 0.1253 0.3712 0.1929 0.282 Uiso 1 1 d R . .
H15C H 0.1781 0.3545 0.1765 0.282 Uiso 1 1 d R . .
C12 C 0.1318(5) 0.1318(5) 0.3600(6) 0.086(5) Uiso 1 2 d SD . .
C16 C 0.1785(7) 0.1091(7) 0.3802(7) 0.149(7) Uiso 1 1 d D . .
H16A H 0.1694 0.0809 0.3987 0.223 Uiso 1 1 d R . .
H16B H 0.1991 0.0983 0.3552 0.223 Uiso 1 1 d R . .
H16C H 0.1964 0.1326 0.3986 0.223 Uiso 1 1 d R . .
C17 C 0.1293(13) 0.091(2) 0.398(2) 0.149(7) Uiso 0.25 1 d PD . .
H17A H 0.0951 0.0823 0.4026 0.223 Uiso 0.25 1 d PR . .
H17B H 0.1457 0.0648 0.3814 0.223 Uiso 0.25 1 d PR . .
H17C H 0.1451 0.0953 0.4274 0.223 Uiso 0.25 1 d PR . .
C17' C 0.1835(12) 0.1531(18) 0.348(2) 0.149(7) Uiso 0.25 1 d PD . .
H17D H 0.1802 0.1803 0.3299 0.223 Uiso 0.50 2 d SPR . .
H17E H 0.2009 0.1595 0.3766 0.223 Uiso 0.25 1 d PR . .
H17F H 0.2015 0.1291 0.3306 0.223 Uiso 0.25 1 d PR . .
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
O1 Co1 O1 98.1(2) 18 . ?
O1 Co1 O3 170.4(2) 18 . ?
O1 Co1 O3 91.2(2) . . ?
O1 Co1 O3 91.2(2) 18 18 ?
O1 Co1 O3 170.4(2) . 18 ?
O3 Co1 O3 79.4(3) . 18 ?
O1 Co1 S1 83.60(12) 18 . ?
O1 Co1 S1 83.60(12) . . ?
O3 Co1 S1 99.6(2) . . ?
O3 Co1 S1 99.6(2) 18 . ?
O1 Co2 O1 98.8(2) 22 . ?
O1 Co2 O4 169.77(19) 22 . ?
O1 Co2 O4 91.20(18) . . ?
O1 Co2 O4 91.20(18) 22 22 ?
O1 Co2 O4 169.77(19) . 22 ?
O4 Co2 O4 78.7(3) . 22 ?
O1 Co2 S2 83.41(12) 22 . ?
O1 Co2 S2 83.41(12) . . ?
O4 Co2 S2 100.14(17) . . ?
O4 Co2 S2 100.15(17) 22 . ?
O1 Co2 Cl1 81.29(12) 22 . ?
O1 Co2 Cl1 81.29(12) . . ?
O4 Co2 Cl1 98.05(17) . . ?
O4 Co2 Cl1 98.05(17) 22 . ?
S2 Co2 Cl1 156.39(10) . . ?
O2 Co3 O2 98.3(3) . 3 ?
O2 Co3 O4 91.3(2) . . ?
O2 Co3 O4 170.1(2) 3 . ?
O2 Co3 O4 170.1(2) . 22 ?
O2 Co3 O4 91.3(2) 3 22 ?
O4 Co3 O4 79.0(3) . 22 ?
O2 Co3 S3 83.49(14) . . ?
O2 Co3 S3 83.49(14) 3 . ?
O4 Co3 S3 100.02(17) . . ?
O4 Co3 S3 100.02(17) 22 . ?
O2 Co3 Cl2 80.84(16) . . ?
O2 Co3 Cl2 80.84(16) 3 . ?
O4 Co3 Cl2 98.50(18) . . ?
O4 Co3 Cl2 98.50(18) 22 . ?
S3 Co3 Cl2 155.92(12) . . ?
O5 Mo1 O3 108.0(5) . . ?
O5 Mo1 O4 108.9(3) . 24 ?
O3 Mo1 O4 110.5(2) . 24 ?
O5 Mo1 O4 108.9(3) . . ?
O3 Mo1 O4 110.5(2) . . ?
O4 Mo1 O4 110.2(3) 24 . ?
C2 S1 C2 102.2(4) . 18 ?
C2 S1 Co1 94.3(2) . . ?
C2 S1 Co1 94.3(2) 18 . ?
C6 S2 C6 101.9(4) . 22 ?
C6 S2 Co2 94.9(2) . . ?
C6 S2 Co2 94.9(2) 22 . ?
C8 S3 C8 102.0(4) 22 . ?
C8 S3 Co3 95.0(2) 22 . ?
C8 S3 Co3 95.0(2) . . ?
Co2 Cl1 Co2 122.00(14) 18 . ?
Co3 Cl2 Co3 76.72(9) . 4 ?
Co3 Cl2 Co3 122.7(2) . 2 ?
Co3 Cl2 Co3 76.72(9) 4 2 ?
Co3 Cl2 Co3 76.72(9) . 3 ?
Co3 Cl2 Co3 122.7(2) 4 3 ?
Co3 Cl2 Co3 76.72(9) 2 3 ?
C1 O1 Co1 121.7(4) . . ?
C1 O1 Co2 121.8(4) . . ?
Co1 O1 Co2 116.15(19) . . ?
C7 O2 Co3 121.76(14) . . ?
C7 O2 Co3 121.76(14) . 4 ?
Co3 O2 Co3 116.1(3) . 4 ?
Mo1 O3 Co1 128.93(16) . . ?
Mo1 O3 Co1 128.93(16) . 7 ?
Co1 O3 Co1 100.1(3) . 7 ?
Mo1 O4 Co3 129.0(3) . . ?
Mo1 O4 Co2 129.2(3) . . ?
Co3 O4 Co2 100.5(2) . . ?
O1 C1 C2 121.7(5) . . ?
O1 C1 C6 121.9(5) . . ?
C2 C1 C6 116.4(5) . . ?
C3 C2 C1 121.2(6) . . ?
C3 C2 S1 120.2(5) . . ?
C1 C2 S1 118.5(4) . . ?
C4 C3 C2 122.7(7) . . ?
C3 C4 C5 116.2(7) . . ?
C3 C4 C11 122.2(12) . . ?
C5 C4 C11 121.6(11) . . ?
C6 C5 C4 122.3(7) . . ?
C5 C6 C1 121.2(6) . . ?
C5 C6 S2 120.8(5) . . ?
C1 C6 S2 117.9(5) . . ?
O2 C7 C8 122.2(4) . 24 ?
O2 C7 C8 122.2(4) . . ?
C8 C7 C8 115.5(7) 24 . ?
C9 C8 C7 121.9(6) . . ?
C9 C8 S3 120.7(5) . . ?
C7 C8 S3 117.4(5) . . ?
C8 C9 C10 121.8(7) . . ?
C9 C10 C9 117.0(9) 24 . ?
C9 C10 C12 121.5(4) 24 . ?
C9 C10 C12 121.5(4) . . ?
C4 C11 C15 112.7(19) . . ?
C4 C11 C14 105.5(19) . . ?
C15 C11 C14 102(2) . . ?
C4 C11 C13 115.0(19) . . ?
C15 C11 C13 117(2) . . ?
C14 C11 C13 102(2) . . ?
C10 C12 C16 119.1(10) . 24 ?
C10 C12 C16 119.1(10) . . ?
C16 C12 C16 121(2) 24 . ?
C10 C12 C17' 107(3) . 24 ?
C16 C12 C17' 59.0(10) 24 24 ?
C16 C12 C17' 98(3) . 24 ?
C10 C12 C17' 107(3) . . ?
C16 C12 C17' 98(3) 24 . ?
C16 C12 C17' 59.0(10) . . ?
C17' C12 C17' 44(4) 24 . ?
C10 C12 C17 109(3) . 24 ?
C16 C12 C17 58.6(10) 24 24 ?
C16 C12 C17 107(3) . 24 ?
C17' C12 C17 117.1(15) 24 24 ?
C17' C12 C17 144(4) . 24 ?
C10 C12 C17 109(3) . . ?
C16 C12 C17 107(3) 24 . ?
C16 C12 C17 58.6(10) . . ?
C17' C12 C17 144(4) 24 . ?
C17' C12 C17 117.1(15) . . ?
C17 C12 C17 56(4) 24 . ?
C17 C16 C17' 123.0(16) . . ?
C17 C16 C12 62.2(10) . . ?
C17' C16 C12 61.4(10) . . ?
C17 C17 C16 113(2) 24 . ?
C17 C17 C12 62(2) 24 . ?
C16 C17 C12 59.3(9) . . ?
C17' C17' C16 120(2) 24 . ?
C17' C17' C12 68.0(18) 24 . ?
C16 C17' C12 59.6(9) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 1.991(4) 18 ?
Co1 O1 1.991(4) . ?
Co1 O3 2.072(5) . ?
Co1 O3 2.072(5) 18 ?
Co1 S1 2.461(2) . ?
Co2 O1 1.993(4) 22 ?
Co2 O1 1.994(4) . ?
Co2 O4 2.070(5) . ?
Co2 O4 2.070(5) 22 ?
Co2 S2 2.463(2) . ?
Co2 Cl1 2.721(2) . ?
Co3 O2 1.995(3) . ?
Co3 O2 1.995(3) 3 ?
Co3 O4 2.064(5) . ?
Co3 O4 2.064(5) 22 ?
Co3 S3 2.459(2) . ?
Co3 Cl2 2.728(3) . ?
Mo1 O5 1.682(11) . ?
Mo1 O3 1.800(7) . ?
Mo1 O4 1.809(5) 24 ?
Mo1 O4 1.809(5) . ?
S1 C2 1.791(6) . ?
S1 C2 1.791(6) 18 ?
S2 C6 1.788(6) . ?
S2 C6 1.788(6) 22 ?
S3 C8 1.786(6) 22 ?
S3 C8 1.786(6) . ?
Cl1 Co2 2.721(2) 18 ?
Cl2 Co3 2.728(3) 4 ?
Cl2 Co3 2.728(3) 2 ?
Cl2 Co3 2.728(3) 3 ?
O1 C1 1.326(7) . ?
O2 C7 1.312(10) . ?
O2 Co3 1.995(3) 4 ?
O3 Co1 2.072(5) 7 ?
C1 C2 1.402(9) . ?
C1 C6 1.414(8) . ?
C2 C3 1.386(9) . ?
C3 C4 1.381(11) . ?
C4 C5 1.405(12) . ?
C4 C11 1.51(3) . ?
C5 C6 1.374(10) . ?
C7 C8 1.425(7) 24 ?
C7 C8 1.425(7) . ?
C8 C9 1.368(9) . ?
C9 C10 1.404(9) . ?
C10 C9 1.404(9) 24 ?
C10 C12 1.50(2) . ?
C11 C15 1.539(17) . ?
C11 C14 1.544(17) . ?
C11 C13 1.570(17) . ?
C12 C16 1.518(15) 24 ?
C12 C16 1.518(15) . ?
C12 C17' 1.545(19) 24 ?
C12 C17' 1.545(19) . ?
C12 C17 1.56(2) 24 ?
C12 C17 1.56(2) . ?
C16 C17 1.506(19) . ?
C16 C17' 1.509(19) . ?
C17 C17 1.46(10) 24 ?
C17' C17' 1.16(9) 24 ?
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 0.000 0.000 0.000 23 3 ' '
2 0.465 -0.053 -0.028 9564 6505 ' '
3 0.500 0.500 0.500 23 3 ' '
