#------------------------------------------------------------------------------
#$Date: 2017-09-27 16:12:17 +0300 (Wed, 27 Sep 2017) $
#$Revision: 201370 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/62/7106233.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_7106233
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(WO4)8Cl6](OH)2(CHCl3)12(CH3CH2OH)21
_chemical_formula_sum            'C294 H404 Cl42 Co24 O79 S24 W8'
_chemical_formula_weight         10345.63
_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                   27.0337(11)
_cell_length_b                   27.0337(11)
_cell_length_c                   29.0885(13)
_cell_measurement_reflns_used    9662
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.0461
_cell_measurement_theta_min      2.2310
_cell_volume                     21258.5(15)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0500
_diffrn_reflns_av_sigmaI/netI    0.0220
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            71340
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.03
_exptl_absorpt_coefficient_mu    3.504
_exptl_absorpt_correction_T_max  0.5265
_exptl_absorpt_correction_T_min  0.4868
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick, 1996'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             10276
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_refine_diff_density_max         3.405
_refine_diff_density_min         -4.543
_refine_diff_density_rms         0.374
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         5221
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.1052
_refine_ls_R_factor_gt           0.0981
_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)+(0.2000P)²+263.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2756
_refine_ls_wR_factor_ref         0.2858
_reflns_number_gt                4413
_reflns_number_total             5221
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0cc05574c.txt
_cod_data_source_block           Compound_2
_cod_original_sg_symbol_H-M      ' I4/mmm'
_cod_database_code               7106233
#BEGIN Tags that were not found in dictionaries:
_platon_compound_2_details
;
SQUEEZE removed two (OH)- anions, 12 disordered CHCl3,
and 21 disordered CH3CH2OH
per formula unit. This valueis calculated based upon charge balance
considerations and 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 21 disordered CH3CH2OH omitted by SQUEEZE.

_PLAT043_ALERT_1_A
PROBLEM: Check Reported Molecular Weight ................ 10345.63
RESPONSE: This is caused by the given molecular weight being increased
from the atom count to account for two (OH)- anions, 12 disordered CHCl3,
26 disordered CH3CH2OH and 91 H2O omitted by SQUEEZE.

PLAT220_ALERT_2_A
PROBLEM: Large Non-Solvent C Ueq(max)/Ueq(min) ... 6.93 Ratio
PLAT201_ALERT_2_B
PROBLEM: Isotropic non-H Atoms in Main Residue(s) ....... 6
RESPONSE: These are caused by the weak high-angle diffractions
and the disorder of tert-butyl atoms.

PLAT430_ALERT_2_A
PROBLEM1: Short Inter D...A Contact O3 .. O5' .. 2.35 Ang
PROBLEM2: Short Inter D...A Contact O4 .. O5' .. 2.32 Ang
RESPONSE: These are caused by the disorder of {WO4} group.

PLAT051_ALERT_1_B
PROBLEM: Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by........6.93 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 21 disordered CH3CH2OH
;
#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 0.08842(5) 0.17188(5) 0.0000 0.0163(4) Uani 1 2 d S . .
Co2 Co 0.0000 0.17174(5) 0.08165(5) 0.0175(4) Uani 1 2 d S . .
Co3 Co 0.0000 0.08809(5) 0.15882(5) 0.0177(4) Uani 1 2 d S . .
W1 W 0.112699(19) 0.112699(19) 0.10462(2) 0.0462(3) Uani 0.9222(16) 2 d SP A 1
W1' W 0.0837(3) 0.0837(3) 0.0771(3) 0.0462(3) Uani 0.0778(16) 2 d SP A 2
S1 S 0.14357(9) 0.24503(10) 0.0000 0.0227(6) Uani 1 2 d S . .
S2 S 0.0000 0.24475(11) 0.13319(9) 0.0230(6) Uani 1 2 d S . .
S3 S 0.0000 0.14356(9) 0.22676(9) 0.0220(6) Uani 1 2 d S . .
Cl1 Cl 0.0000 0.12180(19) 0.0000 0.0282(12) Uani 0.952(12) 4 d SP . 1
Cl1' Cl 0.0000 0.092(5) 0.0000 0.0282(12) Uani 0.048(12) 4 d SP . 2
Cl2 Cl 0.0000 0.0000 0.1323(3) 0.029(2) Uani 0.05(3) 8 d SPD . 1
Cl2' Cl 0.0000 0.0000 0.1126(3) 0.029(2) Uani 0.95(3) 8 d SPD . 2
O1 O 0.05590(18) 0.20758(18) 0.05176(17) 0.0191(10) Uani 1 1 d . . .
O2 O 0.05596(17) 0.05596(17) 0.1920(2) 0.0170(14) Uani 1 2 d S . .
O3 O 0.1260(3) 0.1260(3) 0.0440(3) 0.040(2) Uani 1 2 d S . .
O4 O 0.0480(2) 0.1254(3) 0.1162(2) 0.0433(17) Uani 1 1 d . A .
O5 O 0.1501(4) 0.1501(4) 0.1411(5) 0.025(2) Uani 0.515(14) 2 d SPU A 1
O5' O 0.0659(4) 0.0659(4) 0.0611(5) 0.025(2) Uani 0.485(14) 2 d SP A 2
C1 C 0.0726(3) 0.2499(3) 0.0675(3) 0.0230(16) Uani 1 1 d . . .
C2 C 0.1140(3) 0.2731(3) 0.0484(3) 0.0234(16) Uani 1 1 d . . .
C3 C 0.1333(4) 0.3173(4) 0.0663(4) 0.046(2) Uani 1 1 d . . .
H3A H 0.1607 0.3326 0.0516 0.055 Uiso 1 1 calc R . .
C4 C 0.1130(4) 0.3388(4) 0.1047(3) 0.038(2) Uani 1 1 d . . .
C5 C 0.0700(4) 0.3172(4) 0.1244(4) 0.048(3) Uani 1 1 d . . .
H5A H 0.0544 0.3324 0.1500 0.057 Uiso 1 1 calc R . .
C6 C 0.0507(3) 0.2735(3) 0.1060(2) 0.0242(17) Uani 1 1 d . . .
C7 C 0.0725(3) 0.0725(3) 0.2319(3) 0.018(2) Uani 1 2 d S . .
C8 C 0.0513(3) 0.1137(3) 0.2539(3) 0.0196(15) Uani 1 1 d . . .
C9 C 0.0696(4) 0.1324(4) 0.2946(3) 0.043(2) Uani 1 1 d . . .
H9A H 0.0545 0.1607 0.3079 0.052 Uiso 1 1 calc R . .
C10 C 0.1103(3) 0.1103(3) 0.3168(4) 0.031(3) Uani 1 2 d S . .
C11 C 0.1375(7) 0.3840(7) 0.1286(7) 0.103(6) Uiso 1 1 d D . .
C13 C 0.1740(11) 0.4100(11) 0.0948(10) 0.166(6) Uiso 1 1 d D . .
H13A H 0.1883 0.4392 0.1097 0.248 Uiso 1 1 calc R . .
H13B H 0.1562 0.4201 0.0670 0.248 Uiso 1 1 calc R . .
H13C H 0.2005 0.3870 0.0865 0.248 Uiso 1 1 calc R . .
C14 C 0.1026(10) 0.4207(11) 0.1499(10) 0.166(6) Uiso 1 1 d D . .
H14A H 0.1215 0.4485 0.1625 0.248 Uiso 1 1 calc R . .
H14B H 0.0839 0.4046 0.1746 0.248 Uiso 1 1 calc R . .
H14C H 0.0796 0.4329 0.1264 0.248 Uiso 1 1 calc R . .
C15 C 0.1733(11) 0.3684(11) 0.1700(9) 0.166(6) Uiso 1 1 d D . .
H15A H 0.1868 0.3994 0.1803 0.248 Uiso 1 1 d R . .
H15B H 0.1453 0.3597 0.1888 0.248 Uiso 1 1 d R . .
H15C H 0.1982 0.3429 0.1724 0.248 Uiso 1 1 d R . .
C12 C 0.1335(9) 0.1335(9) 0.3583(11) 0.119(10) Uiso 1 2 d SD . .
C16 C 0.1739(10) 0.1035(10) 0.3826(10) 0.159(10) Uiso 1 1 d D . .
H16A H 0.1648 0.0754 0.4011 0.238 Uiso 1 1 d R . .
H16B H 0.1945 0.0927 0.3575 0.238 Uiso 1 1 d R . .
H16C H 0.1918 0.1271 0.4011 0.238 Uiso 1 1 d R . .
C17 C 0.1203(16) 0.094(3) 0.395(3) 0.159(10) Uiso 0.25 1 d PD . .
H17A H 0.0860 0.0861 0.3998 0.238 Uiso 0.50 2 d SPR . .
H17B H 0.1366 0.0675 0.3786 0.238 Uiso 0.25 1 d PR . .
H17C H 0.1361 0.0979 0.4246 0.238 Uiso 0.25 1 d PR . .
C17' C 0.1884(16) 0.148(2) 0.355(3) 0.159(10) Uiso 0.25 1 d PD . .
H17D H 0.1853 0.1760 0.3377 0.238 Uiso 0.25 1 d PR . .
H17E H 0.2059 0.1548 0.3831 0.238 Uiso 0.25 1 d PR . .
H17F H 0.2064 0.1244 0.3371 0.238 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'
W W -0.8490 6.8722 '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(3) 18 . ?
O1 Co1 O3 169.3(3) 18 . ?
O1 Co1 O3 92.3(3) . . ?
O1 Co1 O3 92.3(3) 18 18 ?
O1 Co1 O3 169.3(3) . 18 ?
O3 Co1 O3 77.2(4) . 18 ?
O1 Co1 S1 83.04(14) 18 . ?
O1 Co1 S1 83.04(14) . . ?
O3 Co1 S1 100.7(3) . . ?
O3 Co1 S1 100.7(3) 18 . ?
O1 Co2 O1 98.5(3) . 22 ?
O1 Co2 O4 91.7(2) . . ?
O1 Co2 O4 169.5(2) 22 . ?
O1 Co2 O4 169.5(2) . 22 ?
O1 Co2 O4 91.7(2) 22 22 ?
O4 Co2 O4 77.9(4) . 22 ?
O1 Co2 S2 82.93(15) . . ?
O1 Co2 S2 82.93(15) 22 . ?
O4 Co2 S2 100.9(2) . . ?
O4 Co2 S2 100.9(2) 22 . ?
O1 Co2 Cl1 82.01(16) . . ?
O1 Co2 Cl1 82.01(16) 22 . ?
O4 Co2 Cl1 97.1(2) . . ?
O4 Co2 Cl1 97.1(2) 22 . ?
S2 Co2 Cl1 156.83(12) . . ?
O2 Co3 O2 98.7(4) 3 . ?
O2 Co3 O4 91.5(3) 3 22 ?
O2 Co3 O4 169.5(3) . 22 ?
O2 Co3 O4 169.5(3) 3 . ?
O2 Co3 O4 91.5(3) . . ?
O4 Co3 O4 78.2(4) 22 . ?
O2 Co3 S3 82.95(17) 3 . ?
O2 Co3 S3 82.95(17) . . ?
O4 Co3 S3 100.6(2) 22 . ?
O4 Co3 S3 100.6(2) . . ?
O2 Co3 Cl2 74.6(2) 3 . ?
O2 Co3 Cl2 74.6(2) . . ?
O4 Co3 Cl2 106.3(3) 22 . ?
O4 Co3 Cl2 106.3(3) . . ?
S3 Co3 Cl2 145.15(19) . . ?
O2 Co3 Cl2' 81.89(19) 3 . ?
O2 Co3 Cl2' 81.90(19) . . ?
O4 Co3 Cl2' 97.5(3) 22 . ?
O4 Co3 Cl2' 97.5(3) . . ?
S3 Co3 Cl2' 156.65(17) . . ?
Cl2 Co3 Cl2' 11.50(4) . . ?
O5 W1 O4 109.2(4) . . ?
O5 W1 O4 109.2(4) . 24 ?
O4 W1 O4 109.4(4) . 24 ?
O5 W1 O3 110.5(6) . . ?
O4 W1 O3 109.2(3) . . ?
O4 W1 O3 109.2(3) 24 . ?
O5' W1' O4 113.4(8) . . ?
O5' W1' O4 113.4(8) . 24 ?
O4 W1' O4 104.7(6) . 24 ?
O5' W1' O3 114.6(14) . . ?
O4 W1' O3 104.9(5) . . ?
O4 W1' O3 104.9(5) 24 . ?
C2 S1 C2 103.9(6) 18 . ?
C2 S1 Co1 94.0(2) 18 . ?
C2 S1 Co1 94.0(2) . . ?
C6 S2 C6 102.0(6) . 22 ?
C6 S2 Co2 94.6(3) . . ?
C6 S2 Co2 94.6(3) 22 . ?
C8 S3 C8 101.7(5) . 22 ?
C8 S3 Co3 94.5(2) . . ?
C8 S3 Co3 94.5(2) 22 . ?
Co2 Cl1 Co2 120.77(19) 18 . ?
Co3 Cl2 Co3 84.54(11) . 4 ?
Co3 Cl2 Co3 144.1(4) . 2 ?
Co3 Cl2 Co3 84.54(11) 4 2 ?
Co3 Cl2 Co3 84.54(11) . 3 ?
Co3 Cl2 Co3 144.1(4) 4 3 ?
Co3 Cl2 Co3 84.54(11) 2 3 ?
Co3 Cl2' Co3 76.01(13) . 4 ?
Co3 Cl2' Co3 121.1(3) . 2 ?
Co3 Cl2' Co3 76.01(13) 4 2 ?
Co3 Cl2' Co3 76.01(13) . 3 ?
Co3 Cl2' Co3 121.1(3) 4 3 ?
Co3 Cl2' Co3 76.01(13) 2 3 ?
C1 O1 Co1 122.3(5) . . ?
C1 O1 Co2 122.1(5) . . ?
Co1 O1 Co2 115.4(2) . . ?
C7 O2 Co3 122.32(16) . . ?
C7 O2 Co3 122.32(16) . 4 ?
Co3 O2 Co3 115.2(3) . 4 ?
W1 O3 W1' 43.2(4) . . ?
W1 O3 Co1 128.4(2) . . ?
W1' O3 Co1 112.7(4) . . ?
W1 O3 Co1 128.4(2) . 7 ?
W1' O3 Co1 112.7(4) . 7 ?
Co1 O3 Co1 102.1(4) . 7 ?
W1 O4 W1' 43.6(3) . . ?
W1 O4 Co3 128.8(3) . . ?
W1' O4 Co3 113.2(4) . . ?
W1 O4 Co2 129.1(3) . . ?
W1' O4 Co2 113.3(4) . . ?
Co3 O4 Co2 101.2(3) . . ?
O1 C1 C2 121.8(7) . . ?
O1 C1 C6 121.6(7) . . ?
C2 C1 C6 116.5(7) . . ?
C1 C2 C3 122.1(8) . . ?
C1 C2 S1 118.7(6) . . ?
C3 C2 S1 119.2(6) . . ?
C4 C3 C2 120.9(8) . . ?
C3 C4 C5 118.7(8) . . ?
C3 C4 C11 121.7(10) . . ?
C5 C4 C11 119.5(10) . . ?
C6 C5 C4 119.9(8) . . ?
C5 C6 C1 121.7(8) . . ?
C5 C6 S2 119.5(7) . . ?
C1 C6 S2 118.7(6) . . ?
O2 C7 C8 121.9(5) . 24 ?
O2 C7 C8 121.9(5) . . ?
C8 C7 C8 116.2(9) 24 . ?
C9 C8 C7 122.2(8) . . ?
C9 C8 S3 119.4(6) . . ?
C7 C8 S3 118.3(6) . . ?
C8 C9 C10 121.2(8) . . ?
C9 C10 C9 116.9(11) . 24 ?
C9 C10 C12 121.2(5) . . ?
C9 C10 C12 121.2(5) 24 . ?
C14 C11 C4 115.9(18) . . ?
C14 C11 C13 111(2) . . ?
C4 C11 C13 110.0(17) . . ?
C14 C11 C15 104(2) . . ?
C4 C11 C15 112.6(17) . . ?
C13 C11 C15 102(2) . . ?
C10 C12 C16 116.6(17) . . ?
C10 C12 C16 116.6(17) . 24 ?
C16 C12 C16 123(3) . 24 ?
C10 C12 C17' 118(4) . . ?
C16 C12 C17' 58.8(10) . . ?
C16 C12 C17' 111(5) 24 . ?
C10 C12 C17' 118(4) . 24 ?
C16 C12 C17' 111(5) . 24 ?
C16 C12 C17' 58.8(10) 24 24 ?
C17' C12 C17' 59(6) . 24 ?
C10 C12 C17 100(4) . . ?
C16 C12 C17 58.8(10) . . ?
C16 C12 C17 93(4) 24 . ?
C17' C12 C17 116(2) . . ?
C17' C12 C17 140(6) 24 . ?
C10 C12 C17 100(4) . 24 ?
C16 C12 C17 93(4) . 24 ?
C16 C12 C17 58.8(10) 24 24 ?
C17' C12 C17 140(6) . 24 ?
C17' C12 C17 116(2) 24 24 ?
C17 C12 C17 38(5) . 24 ?
C17' C16 C17 121(2) . . ?
C17' C16 C12 60.9(10) . . ?
C17 C16 C12 61.7(11) . . ?
C17 C17 C16 123(3) 24 . ?
C17 C17 C12 71(3) 24 . ?
C16 C17 C12 59.5(10) . . ?
C16 C17' C17' 113(3) . 24 ?
C16 C17' C12 60.4(10) . . ?
C17' C17' C12 60(3) 24 . ?
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 1.993(5) 18 ?
Co1 O1 1.993(5) . ?
Co1 O3 2.052(6) . ?
Co1 O3 2.052(6) 18 ?
Co1 S1 2.477(3) . ?
Co2 O1 1.995(5) . ?
Co2 O1 1.995(5) 22 ?
Co2 O4 2.065(7) . ?
Co2 O4 2.065(6) 22 ?
Co2 S2 2.479(3) . ?
Co2 Cl1 2.732(3) . ?
Co3 O2 1.994(4) 3 ?
Co3 O2 1.994(4) . ?
Co3 O4 2.060(6) 22 ?
Co3 O4 2.060(6) . ?
Co3 S3 2.481(3) . ?
Co3 Cl2 2.503(3) . ?
Co3 Cl2' 2.735(4) . ?
W1 O5 1.780(13) . ?
W1 O4 1.813(7) . ?
W1 O4 1.813(7) 24 ?
W1 O3 1.835(10) . ?
W1' O5' 0.824(14) . ?
W1' O4 1.869(9) . ?
W1' O4 1.869(9) 24 ?
W1' O3 1.882(13) . ?
S1 C2 1.788(8) 18 ?
S1 C2 1.788(8) . ?
S2 C6 1.762(8) . ?
S2 C6 1.762(8) 22 ?
S3 C8 1.788(7) . ?
S3 C8 1.788(7) 22 ?
Cl1 Co2 2.732(3) 18 ?
Cl2 Co3 2.503(3) 4 ?
Cl2 Co3 2.503(3) 2 ?
Cl2 Co3 2.503(3) 3 ?
Cl2' Co3 2.735(4) 4 ?
Cl2' Co3 2.735(4) 2 ?
Cl2' Co3 2.735(4) 3 ?
O1 C1 1.313(9) . ?
O2 C7 1.323(12) . ?
O2 Co3 1.994(4) 4 ?
O3 Co1 2.052(6) 7 ?
C1 C2 1.399(11) . ?
C1 C6 1.420(11) . ?
C2 C3 1.403(11) . ?
C3 C4 1.373(13) . ?
C4 C5 1.422(14) . ?
C4 C11 1.55(2) . ?
C5 C6 1.397(11) . ?
C7 C8 1.405(9) 24 ?
C7 C8 1.405(9) . ?
C8 C9 1.380(11) . ?
C9 C10 1.408(11) . ?
C10 C9 1.408(11) 24 ?
C10 C12 1.50(3) . ?
C11 C14 1.503(17) . ?
C11 C13 1.560(18) . ?
C11 C15 1.604(18) . ?
C12 C16 1.532(18) . ?
C12 C16 1.532(17) 24 ?
C12 C17' 1.54(2) . ?
C12 C17' 1.54(2) 24 ?
C12 C17 1.56(2) . ?
C12 C17 1.56(2) 24 ?
C16 C17' 1.51(2) . ?
C16 C17 1.52(2) . ?
C17 C17 1.02(14) 24 ?
C17' C17' 1.53(13) 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 14 3 ' '
2 0.422 -0.032 -0.028 11197 8555 ' '
3 0.500 0.500 0.500 14 3 ' '
