#------------------------------------------------------------------------------
#$Date: 2017-09-27 16:12:17 +0300 (Wed, 27 Sep 2017) $
#$Revision: 201370 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/48/4104898.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_4104898
loop_
_publ_author_name
'Yanfeng Bi'
'Xiu-Teng Wang'
'Wuping Liao'
'Xiaofei Wang'
'Xinwu Wang'
'Hongjie Zhang'
'Song Gao'
_publ_contact_author             'Prof Dr Wuping Liao'
_publ_contact_author_address
;     State Key Lab of Rare Earth Resource Utilization
      Changchun Institute of Applied Chemistry
      CAS, Changchun 130022
      P.R. China
;
_publ_contact_author_email       wpliao@ciac.jl.cn
_publ_section_title
;
 A {Co32} Nanosphere Supported by p-tert-Butylthiacalix[4]arene
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11650
_journal_page_last               11651
_journal_paper_doi               10.1021/ja9034939
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety
'[Co32(C40H44S4O4)6(u3-O)24(H2O)24](CHCl3)12(H2O)69'
_chemical_formula_sum            'C252 H462 Cl36 Co32 O141 S24'
_chemical_formula_weight         9679.62
_chemical_name_common
'[Co32(C40H44S4O4)6(u3-O)24(H2O)24](CHCl3)12(H2O)69'
_chemical_name_systematic        ?
_space_group_IT_number           87
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/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                   25.1839(18)
_cell_length_b                   25.1839(18)
_cell_length_c                   35.168(3)
_cell_measurement_reflns_used    9707
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.04
_cell_measurement_theta_min      2.29
_cell_volume                     22305(3)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0589
_diffrn_reflns_av_sigmaI/netI    0.0322
_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       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            93784
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         0.99
_exptl_absorpt_coefficient_mu    1.554
_exptl_absorpt_correction_T_max  0.6974
_exptl_absorpt_correction_T_min  0.6615
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS, Sheldrick, 1996'
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_description       Block
_exptl_crystal_F_000             9924
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.25
_platon_squeeze_details
;
P. van der Sluis and A. L. Spek, Acta Crystallogr., 1990, A46, 194.
;
_refine_diff_density_max         3.297
_refine_diff_density_min         -0.907
_refine_diff_density_rms         0.170
_refine_ls_extinction_coef       0.00012(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         10002
_refine_ls_number_restraints     47
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0969
_refine_ls_R_factor_gt           0.0847
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1915P)²+61.8676P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2610
_refine_ls_wR_factor_ref         0.2731
_reflns_number_gt                7727
_reflns_number_total             10002
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja9034939_si_002_2.cif
_cod_data_source_block           compound_1b
_cod_original_sg_symbol_Hall     '-I 4 '
_cod_database_code               4104898
loop_
_symmetry_equiv_pos_as_xyz
'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, -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'
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
Co1 Co 1.20992(4) 0.02253(4) 0.0000 0.0328(3) Uani 1 2 d S
Co2 Co 1.08153(3) 0.05432(3) 0.13378(2) 0.0321(3) Uani 1 1 d .
Co3 Co 1.10066(4) 0.18451(4) 0.0000 0.0324(3) Uani 1 2 d S
Co4 Co 1.15555(3) 0.10337(3) 0.07025(2) 0.0326(3) Uani 1 1 d .
Co5 Co 1.12536(6) -0.02513(5) 0.06491(4) 0.0839(5) Uani 1 1 d .
S1 S 1.30716(8) 0.01952(8) 0.0000 0.0309(4) Uani 1 2 d S
S2 S 1.22136(6) 0.14770(5) 0.11065(4) 0.0321(4) Uani 1 1 d .
S3 S 1.13463(8) 0.27515(8) 0.0000 0.0326(5) Uani 1 2 d S
S4 S 1.12853(5) 0.08579(5) 0.19031(4) 0.0297(3) Uani 1 1 d .
O1 O 1.22028(14) 0.07540(15) 0.04262(10) 0.0295(8) Uani 1 1 d .
O2 O 1.15366(14) 0.17394(14) 0.04288(10) 0.0303(8) Uani 1 1 d .
O3 O 1.01655(14) 0.08235(15) 0.16096(10) 0.0300(8) Uani 1 1 d .
O4 O 1.08614(19) 0.1212(2) 0.09972(15) 0.0648(16) Uani 1 1 d .
O5 O 1.1460(2) 0.03352(18) 0.10027(15) 0.0610(15) Uani 1 1 d .
O6 O 1.1945(3) -0.03852(17) 0.03810(14) 0.0663(17) Uani 1 1 d .
O7 O 1.0843(4) 0.0554(4) 0.0000 0.0855(15) Uani 1 2 d S
O8 O 1.1254(4) 0.0420(3) -0.0263(3) 0.0855(15) Uani 0.75 1 d PU
O9 O 1.0858(4) 0.1011(4) -0.0233(3) 0.0855(15) Uani 0.75 1 d PU
O10 O 1.0000 0.0000 0.0738(4) 0.091(2) Uani 1 4 d S
O11 O 1.0504(4) -0.0095(4) 0.0918(3) 0.091(2) Uani 0.75 1 d PU
C1 C 1.2680(2) 0.0857(2) 0.05595(14) 0.0304(12) Uani 1 1 d .
C2 C 1.3145(2) 0.0631(2) 0.03924(15) 0.0312(12) Uani 1 1 d .
C3 C 1.3651(3) 0.0719(3) 0.05445(18) 0.0456(15) Uani 1 1 d .
H3A H 1.3947 0.0546 0.0432 0.055 Uiso 1 1 calc R
C4 C 1.3735(3) 0.1055(3) 0.0858(2) 0.0571(19) Uani 1 1 d .
C5 C 1.3270(3) 0.1279(3) 0.10236(17) 0.0465(16) Uani 1 1 d .
H5A H 1.3306 0.1497 0.1243 0.056 Uiso 1 1 calc R
C6 C 1.2774(2) 0.1194(2) 0.08777(16) 0.0329(12) Uani 1 1 d .
C7 C 1.1818(2) 0.2148(2) 0.05606(14) 0.0293(11) Uani 1 1 d .
C8 C 1.2154(2) 0.2104(2) 0.08723(15) 0.0309(12) Uani 1 1 d .
C9 C 1.2434(3) 0.2539(3) 0.10145(17) 0.0498(17) Uani 1 1 d .
H9A H 1.2659 0.2490 0.1228 0.060 Uiso 1 1 calc R
C10 C 1.2396(4) 0.3044(3) 0.0854(2) 0.065(2) Uani 1 1 d .
C11 C 1.2053(3) 0.3094(2) 0.05301(19) 0.0494(17) Uani 1 1 d .
H11A H 1.2013 0.3428 0.0407 0.059 Uiso 1 1 calc R
C12 C 1.1781(2) 0.2659(2) 0.03983(15) 0.0333(12) Uani 1 1 d .
C13 C 1.0216(2) 0.1083(2) 0.19409(16) 0.0305(12) Uani 1 1 d .
C14 C 1.0710(2) 0.1140(2) 0.21221(15) 0.0304(12) Uani 1 1 d .
C15 C 1.0770(2) 0.1425(3) 0.24602(17) 0.0420(14) Uani 1 1 d .
H15A H 1.1109 0.1448 0.2578 0.050 Uiso 1 1 calc R
C16 C 1.0331(3) 0.1677(3) 0.2626(2) 0.059(2) Uani 1 1 d .
C17 C 0.9839(3) 0.1604(3) 0.24584(19) 0.0472(16) Uani 1 1 d .
H17A H 0.9533 0.1749 0.2577 0.057 Uiso 1 1 calc R
C18 C 0.9783(2) 0.1323(2) 0.21220(15) 0.0289(11) Uani 1 1 d .
C19 C 1.4291(3) 0.1121(4) 0.1033(3) 0.077(2) Uani 1 1 d DU
C20 C 1.2635(5) 0.3545(5) 0.1029(3) 0.103(4) Uani 1 1 d DU
C21 C 1.0395(4) 0.2052(4) 0.2976(3) 0.081(3) Uani 1 1 d U
C22 C 1.4339(8) 0.1523(7) 0.1304(5) 0.190(4) Uiso 1 1 d D
H22A H 1.4708 0.1543 0.1391 0.284 Uiso 1 1 calc R
H22B H 1.4106 0.1446 0.1520 0.284 Uiso 1 1 calc R
H22C H 1.4237 0.1864 0.1190 0.284 Uiso 1 1 calc R
C23 C 1.4604(7) 0.1342(7) 0.0709(4) 0.190(4) Uiso 1 1 d D
H23A H 1.4959 0.1443 0.0798 0.284 Uiso 1 1 calc R
H23B H 1.4423 0.1655 0.0607 0.284 Uiso 1 1 calc R
H23C H 1.4636 0.1072 0.0509 0.284 Uiso 1 1 calc R
C24 C 1.4577(8) 0.0619(6) 0.1076(5) 0.190(4) Uiso 1 1 d D
H24A H 1.4919 0.0685 0.1201 0.284 Uiso 1 1 calc R
H24B H 1.4638 0.0462 0.0825 0.284 Uiso 1 1 calc R
H24C H 1.4365 0.0375 0.1232 0.284 Uiso 1 1 calc R
C25 C 1.2290(7) 0.3997(7) 0.1091(5) 0.192(5) Uiso 1 1 d D
H25A H 1.2490 0.4282 0.1214 0.287 Uiso 1 1 calc R
H25B H 1.1992 0.3891 0.1253 0.287 Uiso 1 1 calc R
H25C H 1.2154 0.4122 0.0846 0.287 Uiso 1 1 calc R
C26 C 1.2926(8) 0.3462(8) 0.1365(4) 0.192(5) Uiso 1 1 d D
H26A H 1.3044 0.3805 0.1466 0.287 Uiso 1 1 calc R
H26B H 1.3236 0.3241 0.1309 0.287 Uiso 1 1 calc R
H26C H 1.2702 0.3284 0.1553 0.287 Uiso 1 1 calc R
C27 C 1.2949(7) 0.3818(7) 0.0753(4) 0.192(5) Uiso 1 1 d D
H27A H 1.3099 0.4140 0.0868 0.287 Uiso 1 1 calc R
H27B H 1.2726 0.3916 0.0536 0.287 Uiso 1 1 calc R
H27C H 1.3238 0.3586 0.0667 0.287 Uiso 1 1 calc R
C28 C 1.0919(6) 0.2083(6) 0.3148(4) 0.142(3) Uiso 1 1 d .
H28A H 1.0919 0.2359 0.3345 0.213 Uiso 1 1 calc R
H28B H 1.1182 0.2172 0.2953 0.213 Uiso 1 1 calc R
H28C H 1.1009 0.1740 0.3263 0.213 Uiso 1 1 calc R
C29 C 0.9970(6) 0.2083(6) 0.3218(4) 0.142(3) Uiso 1 1 d .
H29A H 1.0043 0.2349 0.3415 0.213 Uiso 1 1 calc R
H29B H 0.9912 0.1737 0.3338 0.213 Uiso 1 1 calc R
H29C H 0.9653 0.2186 0.3075 0.213 Uiso 1 1 calc R
C30 C 1.0453(6) 0.2653(6) 0.2789(5) 0.142(3) Uiso 1 1 d .
H30A H 1.0497 0.2914 0.2993 0.213 Uiso 1 1 calc R
H30B H 1.0133 0.2737 0.2642 0.213 Uiso 1 1 calc R
H30C H 1.0763 0.2663 0.2621 0.213 Uiso 1 1 calc R
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'
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
O1 Co1 O1 95.7(2) . 10
O1 Co1 O6 91.92(17) . .
O1 Co1 O6 172.02(18) 10 .
O1 Co1 O6 172.03(18) . 10
O1 Co1 O6 91.91(17) 10 10
O6 Co1 O6 80.4(3) . 10
O1 Co1 O8 72.0(2) . 10
O1 Co1 O8 105.6(2) 10 10
O6 Co1 O8 74.5(3) . 10
O6 Co1 O8 103.7(3) 10 10
O1 Co1 O8 105.6(2) . .
O1 Co1 O8 72.0(2) 10 .
O6 Co1 O8 103.7(3) . .
O6 Co1 O8 74.5(3) 10 .
O8 Co1 O8 45.9(4) 10 .
O1 Co1 S1 83.77(11) . .
O1 Co1 S1 83.77(11) 10 .
O6 Co1 S1 99.47(19) . .
O6 Co1 S1 99.47(19) 10 .
O8 Co1 S1 154.6(2) 10 .
O8 Co1 S1 154.6(2) . .
O3 Co2 O3 95.3(2) . 4_665
O3 Co2 O4 91.99(17) . .
O3 Co2 O4 171.83(18) 4_665 .
O3 Co2 O5 172.07(18) . .
O3 Co2 O5 92.16(17) 4_665 .
O4 Co2 O5 80.38(18) . .
O3 Co2 O11 105.6(2) . .
O3 Co2 O11 72.1(3) 4_665 .
O4 Co2 O11 102.4(3) . .
O5 Co2 O11 74.2(3) . .
O3 Co2 O11 71.7(3) . 3_645
O3 Co2 O11 105.6(2) 4_665 3_645
O4 Co2 O11 73.3(3) . 3_645
O5 Co2 O11 103.8(3) . 3_645
O11 Co2 O11 46.2(4) . 3_645
O3 Co2 S4 83.93(11) . .
O3 Co2 S4 84.09(11) 4_665 .
O4 Co2 S4 100.33(19) . .
O5 Co2 S4 99.49(18) . .
O11 Co2 S4 154.9(2) . .
O11 Co2 S4 154.3(2) 3_645 .
O2 Co3 O2 95.9(2) . 10
O2 Co3 O6 91.83(16) . 3_645
O2 Co3 O6 172.13(18) 10 3_645
O2 Co3 O6 172.13(18) . 12_645
O2 Co3 O6 91.83(16) 10 12_645
O6 Co3 O6 80.4(3) 3_645 12_645
O2 Co3 O9 104.7(2) . .
O2 Co3 O9 73.8(2) 10 .
O6 Co3 O9 102.7(3) 3_645 .
O6 Co3 O9 75.9(3) 12_645 .
O2 Co3 O9 73.8(2) . 10
O2 Co3 O9 104.7(2) 10 10
O6 Co3 O9 75.9(3) 3_645 10
O6 Co3 O9 102.7(3) 12_645 10
O9 Co3 O9 42.1(4) . 10
O2 Co3 S3 83.80(11) . .
O2 Co3 S3 83.80(11) 10 .
O6 Co3 S3 98.72(19) 3_645 .
O6 Co3 S3 98.72(19) 12_645 .
O9 Co3 S3 156.6(2) . .
O9 Co3 S3 156.6(2) 10 .
O2 Co4 O1 95.53(15) . .
O2 Co4 O5 171.59(17) . .
O1 Co4 O5 92.44(16) . .
O2 Co4 O4 91.57(17) . .
O1 Co4 O4 172.11(18) . .
O5 Co4 O4 80.31(18) . .
O2 Co4 O8 105.2(2) . 10
O1 Co4 O8 73.2(3) . 10
O5 Co4 O8 74.6(3) . 10
O4 Co4 O8 101.6(3) . 10
O2 Co4 S2 83.77(11) . .
O1 Co4 S2 83.82(11) . .
O5 Co4 S2 99.79(18) . .
O4 Co4 S2 100.41(18) . .
O8 Co4 S2 155.9(2) 10 .
O4 Co5 O5 101.8(2) 4_665 .
O4 Co5 O6 101.9(2) 4_665 .
O5 Co5 O6 101.0(2) . .
O4 Co5 O11 79.8(3) 4_665 .
O5 Co5 O11 79.6(3) . .
O6 Co5 O11 178.0(3) . .
O4 Co5 O8 177.0(3) 4_665 10
O5 Co5 O8 79.3(3) . 10
O6 Co5 O8 80.6(3) . 10
O11 Co5 O8 97.7(4) . 10
O4 Co5 O9 81.7(3) 4_665 11_665
O5 Co5 O9 176.4(3) . 11_665
O6 Co5 O9 79.1(3) . 11_665
O11 Co5 O9 100.2(3) . 11_665
O8 Co5 O9 97.2(3) 10 11_665
C2 S1 C2 102.3(4) 10 .
C2 S1 Co1 94.92(19) 10 .
C2 S1 Co1 94.92(19) . .
C6 S2 C8 102.3(3) . .
C6 S2 Co4 95.24(19) . .
C8 S2 Co4 94.51(18) . .
C12 S3 C12 102.8(4) . 10
C12 S3 Co3 95.34(19) . .
C12 S3 Co3 95.34(19) 10 .
C14 S4 C18 102.5(3) . 4_665
C14 S4 Co2 94.98(18) . .
C18 S4 Co2 94.77(18) 4_665 .
C1 O1 Co1 120.8(3) . .
C1 O1 Co4 119.7(3) . .
Co1 O1 Co4 118.76(18) . .
C7 O2 Co4 120.1(3) . .
C7 O2 Co3 120.4(3) . .
Co4 O2 Co3 118.95(18) . .
C13 O3 Co2 120.2(3) . .
C13 O3 Co2 119.9(3) . 3_645
Co2 O3 Co2 119.11(18) . 3_645
Co5 O4 Co2 111.1(3) 3_645 .
Co5 O4 Co4 110.9(3) 3_645 .
Co2 O4 Co4 99.18(19) . .
Co5 O5 Co4 110.0(3) . .
Co5 O5 Co2 109.7(3) . .
Co4 O5 Co2 99.58(19) . .
Co5 O6 Co3 109.0(3) . 11_665
Co5 O6 Co1 109.9(3) . .
Co3 O6 Co1 99.5(2) 11_665 .
O9 O7 O9 70.9(8) 10 .
O9 O7 O8 78.4(6) 10 10
O9 O7 O8 123.3(9) . 10
O9 O7 O8 123.3(9) 10 .
O9 O7 O8 78.4(6) . .
O8 O7 O8 80.7(9) 10 .
O7 O8 O9 50.5(5) . .
O7 O8 Co5 126.2(7) . 10
O9 O8 Co5 133.1(6) . 10
O7 O8 Co4 120.8(6) . 10
O9 O8 Co4 70.5(4) . 10
Co5 O8 Co4 95.9(3) 10 10
O7 O8 Co1 116.5(6) . .
O9 O8 Co1 130.3(5) . .
Co5 O8 Co1 94.8(3) 10 .
Co4 O8 Co1 96.0(3) 10 .
O7 O9 O9 54.5(4) . 10
O7 O9 O8 51.2(5) . .
O9 O9 O8 93.3(4) 10 .
O7 O9 Co5 126.3(7) . 12_645
O9 O9 Co5 131.6(2) 10 12_645
O8 O9 Co5 125.2(5) . 12_645
O7 O9 Co3 123.0(6) . .
O9 O9 Co3 69.0(2) 10 .
O8 O9 Co3 133.8(6) . .
Co5 O9 Co3 95.6(3) 12_645 .
O11 O10 O11 78.9(5) 2_755 3_645
O11 O10 O11 78.9(5) 2_755 4_665
O11 O10 O11 127.9(13) 3_645 4_665
O11 O10 O11 127.9(13) 2_755 .
O11 O10 O11 78.9(5) 3_645 .
O11 O10 O11 78.9(5) 4_665 .
O10 O11 Co5 127.8(8) . .
O10 O11 Co2 117.6(6) . .
Co5 O11 Co2 96.3(4) . .
O10 O11 Co2 116.3(6) . 4_665
Co5 O11 Co2 95.7(4) . 4_665
Co2 O11 Co2 97.0(4) . 4_665
O1 C1 C6 123.3(5) . .
O1 C1 C2 121.5(5) . .
C6 C1 C2 115.2(5) . .
C3 C2 C1 121.7(5) . .
C3 C2 S1 119.5(4) . .
C1 C2 S1 118.8(4) . .
C2 C3 C4 122.2(6) . .
C3 C4 C5 115.9(6) . .
C3 C4 C19 121.1(6) . .
C5 C4 C19 122.7(6) . .
C6 C5 C4 122.3(6) . .
C5 C6 C1 122.7(5) . .
C5 C6 S2 119.5(4) . .
C1 C6 S2 117.7(4) . .
O2 C7 C8 122.4(5) . .
O2 C7 C12 121.9(5) . .
C8 C7 C12 115.7(5) . .
C7 C8 C9 121.8(5) . .
C7 C8 S2 119.0(4) . .
C9 C8 S2 119.1(4) . .
C10 C9 C8 122.4(6) . .
C9 C10 C11 116.3(6) . .
C9 C10 C20 124.3(7) . .
C11 C10 C20 118.9(7) . .
C12 C11 C10 119.9(6) . .
C11 C12 C7 123.9(5) . .
C11 C12 S3 117.7(5) . .
C7 C12 S3 118.4(4) . .
O3 C13 C18 122.0(5) . .
O3 C13 C14 121.9(5) . .
C18 C13 C14 116.1(5) . .
C15 C14 C13 122.3(5) . .
C15 C14 S4 118.8(4) . .
C13 C14 S4 118.8(4) . .
C14 C15 C16 120.1(6) . .
C17 C16 C15 117.9(6) . .
C17 C16 C21 120.7(6) . .
C15 C16 C21 121.4(6) . .
C16 C17 C18 121.6(6) . .
C17 C18 C13 121.9(5) . .
C17 C18 S4 119.2(4) . 3_645
C13 C18 S4 118.9(4) . 3_645
C22 C19 C24 121.0(14) . .
C22 C19 C23 101.8(11) . .
C24 C19 C23 98.2(10) . .
C22 C19 C4 115.5(11) . .
C24 C19 C4 113.2(10) . .
C23 C19 C4 102.5(10) . .
C26 C20 C27 110.6(12) . .
C26 C20 C25 107.8(14) . .
C27 C20 C25 93.2(9) . .
C26 C20 C10 114.9(11) . .
C27 C20 C10 110.0(12) . .
C25 C20 C10 118.3(12) . .
C29 C21 C28 116.5(12) . .
C29 C21 C16 116.4(9) . .
C28 C21 C16 117.1(9) . .
C29 C21 C30 105.3(11) . .
C28 C21 C30 92.0(10) . .
C16 C21 C30 104.5(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.022(4) .
Co1 O1 2.022(4) 10
Co1 O6 2.076(4) .
Co1 O6 2.076(4) 10
Co1 O8 2.372(9) 10
Co1 O8 2.372(9) .
Co1 S1 2.450(2) .
Co2 O3 2.022(4) .
Co2 O3 2.025(4) 4_665
Co2 O4 2.070(4) .
Co2 O5 2.074(4) .
Co2 O11 2.319(10) .
Co2 O11 2.341(10) 3_645
Co2 S4 2.4457(16) .
Co3 O2 2.031(4) .
Co3 O2 2.031(4) 10
Co3 O6 2.075(5) 3_645
Co3 O6 2.075(5) 12_645
Co3 O9 2.285(9) .
Co3 O9 2.285(9) 10
Co3 S3 2.438(2) .
Co4 O2 2.022(4) .
Co4 O1 2.024(4) .
Co4 O5 2.066(4) .
Co4 O4 2.081(4) .
Co4 O8 2.314(9) 10
Co4 S2 2.4521(16) .
Co5 O4 1.968(6) 4_665
Co5 O5 2.000(5) .
Co5 O6 2.008(6) .
Co5 O11 2.148(9) .
Co5 O8 2.168(9) 10
Co5 O9 2.202(9) 11_665
S1 C2 1.772(5) 10
S1 C2 1.772(5) .
S2 C6 1.774(6) .
S2 C8 1.788(5) .
S3 C12 1.793(6) .
S3 C12 1.793(6) 10
S4 C14 1.788(5) .
S4 C18 1.791(5) 4_665
O1 C1 1.316(7) .
O2 C7 1.334(7) .
O3 C13 1.342(7) .
O3 Co2 2.025(4) 3_645
O4 Co5 1.968(6) 3_645
O6 Co3 2.075(5) 11_665
O7 O9 1.414(11) 10
O7 O9 1.414(11) .
O7 O8 1.428(11) 10
O7 O8 1.428(11) .
O8 O9 1.796(12) .
O8 Co5 2.168(9) 10
O8 Co4 2.314(9) 10
O9 O9 1.641(18) 10
O9 Co5 2.201(9) 12_645
O10 O11 1.438(11) 2_755
O10 O11 1.438(11) 3_645
O10 O11 1.438(11) 4_665
O10 O11 1.438(11) .
O11 Co2 2.341(10) 4_665
C1 C6 1.423(8) .
C1 C2 1.430(8) .
C2 C3 1.399(9) .
C3 C4 1.406(9) .
C4 C5 1.424(9) .
C4 C19 1.541(11) .
C5 C6 1.369(9) .
C7 C8 1.389(8) .
C7 C12 1.411(8) .
C8 C9 1.396(8) .
C9 C10 1.393(10) .
C10 C11 1.437(9) .
C10 C20 1.528(12) .
C11 C12 1.371(8) .
C13 C18 1.401(8) .
C13 C14 1.404(8) .
C14 C15 1.397(8) .
C15 C16 1.404(9) .
C16 C17 1.384(9) .
C16 C21 1.559(11) .
C17 C18 1.385(8) .
C18 S4 1.791(5) 3_645
C19 C22 1.394(14) .
C19 C24 1.462(14) .
C19 C23 1.492(13) .
C20 C26 1.405(14) .
C20 C27 1.429(14) .
C20 C25 1.446(14) .
C21 C29 1.369(16) .
C21 C28 1.453(16) .
C21 C30 1.657(17) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.003 0.470 -0.033 11631 8440 ' '
