#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:33:24 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179901 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/97/7019740.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_7019740
loop_
_publ_author_name
'Nicholson, Brian K.'
'Clark, Christopher J.'
'Telfer, Shane G.'
'Groutso, Tania'
_publ_section_title
;
 Isopolyoxometalates derived from arylstibonic acids with
 "reverse-Keggin ion" structures based on [M(RSb)(12)O(28)]
 cores, M = Co(ii) or Zn(ii).
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9964
_journal_page_last               9970
_journal_paper_doi               10.1039/c2dt30341h
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety
;
C72 H72 Cl12 Co5 O40 Sb12, 2Cl, 19(H2 O)

;
_chemical_formula_sum            'C72 H116 Cl14 Co5 O62 Sb12'
_chemical_formula_weight         4225.60
_chemical_name_systematic
;
?
;
_space_group_IT_number           155
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 2"'
_symmetry_space_group_name_H-M   'R 3 2 :H'
_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                120.00
_cell_formula_units_Z            6
_cell_length_a                   23.7522(3)
_cell_length_b                   23.7522(3)
_cell_length_c                   44.6195(15)
_cell_measurement_reflns_used    9276
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      2
_cell_volume                     21800.3(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0616
_diffrn_reflns_av_sigmaI/netI    0.0225
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       58
_diffrn_reflns_limit_l_min       -58
_diffrn_reflns_number            224245
_diffrn_reflns_theta_full        27.92
_diffrn_reflns_theta_max         27.92
_diffrn_reflns_theta_min         1.09
_exptl_absorpt_coefficient_mu    3.080
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.931
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             12174
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_platon_squeeze_details
;
;
_refine_diff_density_max         1.301
_refine_diff_density_min         -2.669
_refine_diff_density_rms         0.129
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         11547
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0294
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0571P)²+58.5323P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.0839
_reflns_number_gt                10919
_reflns_number_total             11547
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30341h.txt
_cod_data_source_block           rbcocl_sq
_cod_original_sg_symbol_H-M      'R 32'
_cod_database_code               7019740
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
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
Sb1 Sb 0.343458(14) 0.748686(13) 0.932505(6) 0.02084(6) Uani 1 1 d . . .
Sb2 Sb 0.350665(14) 0.827627(13) 0.989376(6) 0.02161(6) Uani 1 1 d . . .
Sb3 Sb 0.422817(14) 0.818842(14) 1.047587(6) 0.02330(7) Uani 1 1 d . . .
Sb4 Sb 0.268642(15) 0.755078(15) 1.047743(6) 0.02389(7) Uani 1 1 d . . .
Co1 Co 0.3333 0.6667 1.00451(4) 0.0630(5) Uani 1 3 d S . .
Co2 Co 0.3333 0.6667 1.09280(2) 0.0238(2) Uani 1 3 d S . .
Co3 Co 0.49967(3) 0.81402(3) 0.974444(13) 0.02161(12) Uani 1 1 d . . .
Cl1 Cl 0.36460(11) 1.06200(8) 0.90487(5) 0.0748(7) Uani 1 1 d . . .
Cl2 Cl 0.39095(13) 0.97392(13) 0.83306(5) 0.0887(8) Uani 1 1 d . . .
Cl3 Cl 0.65626(13) 1.04481(11) 1.13131(5) 0.0931(9) Uani 1 1 d . . .
Cl4 Cl 0.07071(18) 0.80822(19) 1.13142(8) 0.1309(14) Uani 1 1 d . . .
O1 O 0.34279(15) 0.75643(15) 1.02046(7) 0.0226(6) Uani 1 1 d . . .
O2 O 0.3333 0.6667 0.95624(13) 0.0244(11) Uani 1 3 d S . .
O3 O 0.28444(15) 0.75445(15) 0.96359(6) 0.0221(6) Uani 1 1 d . . .
O4 O 0.40745(16) 0.80584(16) 0.96377(6) 0.0239(6) Uani 1 1 d . . .
O5 O 0.47907(17) 0.79693(16) 1.02182(7) 0.0256(6) Uani 1 1 d . . .
O6 O 0.28145(16) 0.82078(16) 1.01698(7) 0.0256(6) Uani 1 1 d . . .
O7 O 0.34820(16) 0.81128(17) 1.07099(7) 0.0280(7) Uani 1 1 d . . .
O8 O 0.42491(17) 0.87988(15) 1.01642(7) 0.0251(6) Uani 1 1 d . . .
O9 O 0.26109(16) 0.67532(16) 1.06815(7) 0.0258(7) Uani 1 1 d . . .
O10 O 0.26703(16) 0.67677(16) 0.91250(7) 0.0255(7) Uani 1 1 d . . .
C11 C 0.3566(2) 0.9051(2) 0.96426(10) 0.0273(9) Uani 1 1 d . . .
C12 C 0.4109(3) 0.9657(3) 0.96328(12) 0.0346(11) Uani 1 1 d . . .
H12 H 0.4477 0.9747 0.9752 0.042 Uiso 1 1 calc R . .
C13 C 0.4127(3) 1.0142(3) 0.94498(13) 0.0418(13) Uani 1 1 d . . .
H13 H 0.4502 1.0563 0.9447 0.050 Uiso 1 1 calc R . .
C14 C 0.3610(3) 1.0010(3) 0.92780(13) 0.0423(13) Uani 1 1 d . . .
C15 C 0.3048(3) 0.9397(3) 0.92769(13) 0.0424(13) Uani 1 1 d . . .
H15 H 0.2690 0.9314 0.9153 0.051 Uiso 1 1 calc R . .
C16 C 0.3024(3) 0.8920(3) 0.94560(11) 0.0339(10) Uani 1 1 d . . .
H16 H 0.2646 0.8501 0.9457 0.041 Uiso 1 1 calc R . .
C21 C 0.3563(3) 0.8208(2) 0.90127(10) 0.0282(9) Uani 1 1 d . . .
C22 C 0.3072(3) 0.8110(3) 0.88111(12) 0.0425(13) Uani 1 1 d . . .
H22 H 0.2665 0.7718 0.8818 0.051 Uiso 1 1 calc R . .
C23 C 0.3174(4) 0.8576(4) 0.86039(14) 0.0523(16) Uani 1 1 d . . .
H23 H 0.2838 0.8514 0.8469 0.063 Uiso 1 1 calc R . .
C24 C 0.3781(4) 0.9148(3) 0.85933(13) 0.0484(15) Uani 1 1 d . . .
C25 C 0.4258(3) 0.9246(3) 0.87840(16) 0.0509(16) Uani 1 1 d . . .
H25 H 0.4667 0.9635 0.8771 0.061 Uiso 1 1 calc R . .
C26 C 0.4161(3) 0.8784(3) 0.90017(13) 0.0392(12) Uani 1 1 d . . .
H26 H 0.4496 0.8861 0.9140 0.047 Uiso 1 1 calc R . .
C31 C 0.4944(3) 0.8921(2) 1.07452(10) 0.0298(10) Uani 1 1 d . . .
C32 C 0.4980(3) 0.8811(3) 1.10535(12) 0.0493(15) Uani 1 1 d . . .
H32 H 0.4668 0.8412 1.1142 0.059 Uiso 1 1 calc R . .
C33 C 0.5469(4) 0.9287(4) 1.12257(13) 0.0566(18) Uani 1 1 d . . .
H33 H 0.5486 0.9217 1.1434 0.068 Uiso 1 1 calc R . .
C34 C 0.5929(3) 0.9859(3) 1.10992(13) 0.0494(15) Uani 1 1 d . . .
C35 C 0.5876(4) 1.0003(3) 1.08047(15) 0.0535(16) Uani 1 1 d . . .
H35 H 0.6171 1.0417 1.0723 0.064 Uiso 1 1 calc R . .
C36 C 0.5382(3) 0.9530(3) 1.06294(13) 0.0459(14) Uani 1 1 d . . .
H36 H 0.5342 0.9625 1.0426 0.055 Uiso 1 1 calc R . .
C41 C 0.2034(3) 0.7690(3) 1.07479(12) 0.0356(11) Uani 1 1 d . . .
C42 C 0.2166(4) 0.7824(4) 1.10508(13) 0.0515(15) Uani 1 1 d . . .
H42 H 0.2540 0.7842 1.1138 0.062 Uiso 1 1 calc R . .
C43 C 0.1736(5) 0.7932(4) 1.12258(17) 0.070(2) Uani 1 1 d . . .
H43 H 0.1813 0.8017 1.1434 0.084 Uiso 1 1 calc R . .
C44 C 0.1204(5) 0.7913(4) 1.1093(2) 0.072(2) Uani 1 1 d . . .
C45 C 0.1024(5) 0.7703(6) 1.0805(2) 0.091(3) Uani 1 1 d . . .
H45 H 0.0619 0.7625 1.0727 0.110 Uiso 1 1 calc R . .
C46 C 0.1465(4) 0.7604(6) 1.06256(18) 0.076(3) Uani 1 1 d . . .
H46 H 0.1365 0.7479 1.0422 0.091 Uiso 1 1 calc R . .
Cl5 Cl 0.4413(2) 0.7746(2) 1.1667 0.0757(13) Uani 0.65 2 d SP . .
Cl6 Cl 0.6793(3) 1.0000 1.0000 0.088(2) Uani 0.51 2 d SPU A 1
Cl6A Cl 0.6556(9) 1.0000 1.0000 0.088(2) Uani 0.17 2 d SPU B 2
OW1 O 0.3389(2) 0.7413(2) 1.12078(8) 0.0424(9) Uani 1 1 d . . .
OW2 O 0.52653(19) 0.83661(18) 0.92935(8) 0.0368(8) Uani 1 1 d . . .
OW3 O 0.53225(19) 0.91265(19) 0.98241(8) 0.0365(8) Uani 1 1 d . . .
OW4 O 0.5947(2) 0.8325(2) 0.98347(9) 0.0407(9) Uani 1 1 d . . .
OW5 O 0.2563(4) 0.9308(5) 1.01379(18) 0.104(2) Uani 1 1 d . . .
OW6 O 0.7032(12) 0.8528(15) 0.8584(6) 0.207(11) Uiso 0.65 1 d P . .
OW6A O 0.7112(19) 0.891(3) 0.8485(11) 0.24(3) Uiso 0.35 1 d P C 6
OW7 O 0.3333 0.6667 0.8533(3) 0.166(8) Uani 1 3 d SU . .
OW8 O 0.6634(5) 0.8621(5) 0.9225(2) 0.049(2) Uiso 0.50 1 d P D 3
OW8A O 0.6370(5) 0.8420(5) 0.9108(2) 0.055(2) Uiso 0.50 1 d P E 4
OW9 O 0.2724(11) 1.1112(11) 1.0364(5) 0.123(6) Uiso 0.50 1 d P . .
OW9A O 0.2402(10) 1.0755(10) 1.0246(4) 0.115(6) Uiso 0.50 1 d P F 5
OW10 O 0.1855(12) 0.9886(11) 1.1127(3) 0.259(10) Uani 1 1 d U . .
OW11 O 0.1870(6) 0.9687(7) 1.0547(3) 0.170(5) Uani 1 1 d U . .
OW12 O 0.7347(10) 0.9444(9) 0.9550(3) 0.231(8) Uani 1 1 d U . .
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'
Cl Cl 0.1484 0.1585 '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'
Sb Sb -0.5866 1.5461 '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
O10 Sb1 O10 96.06(19) . 3_565
O10 Sb1 O4 162.73(13) . .
O10 Sb1 O4 92.06(13) 3_565 .
O10 Sb1 O3 90.01(13) . .
O10 Sb1 O3 162.61(13) 3_565 .
O4 Sb1 O3 78.11(13) . .
O10 Sb1 C21 95.78(17) . .
O10 Sb1 C21 92.82(16) 3_565 .
O4 Sb1 C21 99.02(17) . .
O3 Sb1 C21 102.79(15) . .
O10 Sb1 O2 78.38(13) . .
O10 Sb1 O2 77.88(13) 3_565 .
O4 Sb1 O2 88.50(14) . .
O3 Sb1 O2 87.46(13) . .
C21 Sb1 O2 168.30(18) . .
O10 Sb1 Sb2 129.76(10) . .
O10 Sb1 Sb2 131.73(10) 3_565 .
O4 Sb1 Sb2 39.70(9) . .
O3 Sb1 Sb2 39.75(9) . .
C21 Sb1 Sb2 96.17(13) . .
O2 Sb1 Sb2 95.34(13) . .
O10 Sb1 Sb1 37.02(9) . 2_665
O10 Sb1 Sb1 86.51(9) 3_565 2_665
O4 Sb1 Sb1 128.96(9) . 2_665
O3 Sb1 Sb1 88.62(9) . 2_665
C21 Sb1 Sb1 132.01(14) . 2_665
O2 Sb1 Sb1 41.36(9) . 2_665
Sb2 Sb1 Sb1 119.413(9) . 2_665
O10 Sb1 Sb1 86.89(10) . 3_565
O10 Sb1 Sb1 36.52(9) 3_565 3_565
O4 Sb1 Sb1 90.66(9) . 3_565
O3 Sb1 Sb1 128.21(9) . 3_565
C21 Sb1 Sb1 128.96(13) . 3_565
O2 Sb1 Sb1 41.36(9) . 3_565
Sb2 Sb1 Sb1 120.590(9) . 3_565
Sb1 Sb1 Sb1 60.0 2_665 3_565
O8 Sb2 O6 96.56(14) . .
O8 Sb2 O3 162.28(13) . .
O6 Sb2 O3 91.49(13) . .
O8 Sb2 O4 90.32(13) . .
O6 Sb2 O4 162.92(13) . .
O3 Sb2 O4 77.90(13) . .
O8 Sb2 C11 97.33(16) . .
O6 Sb2 C11 95.32(16) . .
O3 Sb2 C11 97.60(16) . .
O4 Sb2 C11 99.29(16) . .
O8 Sb2 O1 78.29(12) . .
O6 Sb2 O1 77.92(13) . .
O3 Sb2 O1 88.06(12) . .
O4 Sb2 O1 88.26(12) . .
C11 Sb2 O1 171.35(15) . .
O8 Sb2 Sb1 129.71(10) . .
O6 Sb2 Sb1 131.32(10) . .
O3 Sb2 Sb1 39.84(9) . .
O4 Sb2 Sb1 39.39(9) . .
C11 Sb2 Sb1 92.99(13) . .
O1 Sb2 Sb1 95.54(8) . .
O8 Sb2 Sb3 37.03(9) . .
O6 Sb2 Sb3 86.53(9) . .
O3 Sb2 Sb3 128.51(9) . .
O4 Sb2 Sb3 89.67(9) . .
C11 Sb2 Sb3 133.84(13) . .
O1 Sb2 Sb3 41.27(8) . .
Sb1 Sb2 Sb3 119.788(11) . .
O8 Sb2 Sb4 87.31(9) . .
O6 Sb2 Sb4 36.54(9) . .
O3 Sb2 Sb4 89.87(8) . .
O4 Sb2 Sb4 128.89(9) . .
C11 Sb2 Sb4 131.65(14) . .
O1 Sb2 Sb4 41.38(8) . .
Sb1 Sb2 Sb4 120.377(11) . .
Sb3 Sb2 Sb4 60.066(9) . .
O7 Sb3 O8 97.43(14) . .
O7 Sb3 O5 162.17(14) . .
O8 Sb3 O5 90.63(13) . .
O7 Sb3 O9 90.58(14) . 3_565
O8 Sb3 O9 162.37(12) . 3_565
O5 Sb3 O9 77.62(13) . 3_565
O7 Sb3 C31 95.20(17) . .
O8 Sb3 C31 94.69(17) . .
O5 Sb3 C31 99.98(17) . .
O9 Sb3 C31 100.23(17) 3_565 .
O7 Sb3 O1 77.78(13) . .
O8 Sb3 O1 78.28(13) . .
O5 Sb3 O1 88.40(13) . .
O9 Sb3 O1 88.17(13) 3_565 .
C31 Sb3 O1 169.19(17) . .
O7 Sb3 Sb4 130.22(10) . 3_565
O8 Sb3 Sb4 129.94(9) . 3_565
O5 Sb3 Sb4 39.31(9) . 3_565
O9 Sb3 Sb4 39.65(9) 3_565 3_565
C31 Sb3 Sb4 95.11(14) . 3_565
O1 Sb3 Sb4 95.71(9) . 3_565
O7 Sb3 Sb2 87.10(9) . .
O8 Sb3 Sb2 36.76(9) . .
O5 Sb3 Sb2 89.97(9) . .
O9 Sb3 Sb2 128.86(9) 3_565 .
C31 Sb3 Sb2 130.87(14) . .
O1 Sb3 Sb2 41.52(8) . .
Sb4 Sb3 Sb2 120.160(11) 3_565 .
O7 Sb3 Sb4 36.35(9) . .
O8 Sb3 Sb4 87.25(10) . .
O5 Sb3 Sb4 129.06(10) . .
O9 Sb3 Sb4 90.02(10) 3_565 .
C31 Sb3 Sb4 130.92(15) . .
O1 Sb3 Sb4 41.45(8) . .
Sb4 Sb3 Sb4 120.488(14) 3_565 .
Sb2 Sb3 Sb4 60.226(9) . .
O7 Sb4 O6 96.49(15) . .
O7 Sb4 O5 161.47(14) . 2_665
O6 Sb4 O5 91.59(14) . 2_665
O7 Sb4 O9 90.20(14) . .
O6 Sb4 O9 162.31(13) . .
O5 Sb4 O9 77.60(14) 2_665 .
O7 Sb4 C41 97.04(18) . .
O6 Sb4 C41 96.21(18) . .
O5 Sb4 C41 98.63(18) 2_665 .
O9 Sb4 C41 99.20(18) . .
O7 Sb4 O1 77.60(13) . .
O6 Sb4 O1 78.01(13) . .
O5 Sb4 O1 87.86(13) 2_665 .
O9 Sb4 O1 87.53(13) . .
C41 Sb4 O1 171.48(17) . .
O7 Sb4 Sb3 129.78(10) . 2_665
O6 Sb4 Sb3 130.92(10) . 2_665
O5 Sb4 Sb3 39.35(9) 2_665 2_665
O9 Sb4 Sb3 39.60(9) . 2_665
C41 Sb4 Sb3 93.57(15) . 2_665
O1 Sb4 Sb3 94.95(9) . 2_665
O7 Sb4 Sb3 36.56(10) . .
O6 Sb4 Sb3 86.38(10) . .
O5 Sb4 Sb3 128.12(10) 2_665 .
O9 Sb4 Sb3 89.36(9) . .
C41 Sb4 Sb3 133.15(16) . .
O1 Sb4 Sb3 41.06(8) . .
Sb3 Sb4 Sb3 119.511(14) 2_665 .
O7 Sb4 Sb2 86.80(10) . .
O6 Sb4 Sb2 36.77(9) . .
O5 Sb4 Sb2 89.80(9) 2_665 .
O9 Sb4 Sb2 128.01(9) . .
C41 Sb4 Sb2 132.69(16) . .
O1 Sb4 Sb2 41.24(8) . .
Sb3 Sb4 Sb2 119.646(11) 2_665 .
Sb3 Sb4 Sb2 59.708(9) . .
O1 Co1 O1 109.62(9) . 2_665
O1 Co1 O1 109.62(9) . 3_565
O1 Co1 O1 109.62(9) 2_665 3_565
O1 Co1 O2 109.33(9) . .
O1 Co1 O2 109.33(9) 2_665 .
O1 Co1 O2 109.33(9) 3_565 .
OW1 Co2 OW1 88.78(16) . 2_665
OW1 Co2 OW1 88.78(16) . 3_565
OW1 Co2 OW1 88.78(16) 2_665 3_565
OW1 Co2 O9 86.56(14) . .
OW1 Co2 O9 88.64(14) 2_665 .
OW1 Co2 O9 174.73(14) 3_565 .
OW1 Co2 O9 88.64(14) . 3_565
OW1 Co2 O9 174.72(14) 2_665 3_565
OW1 Co2 O9 86.56(14) 3_565 3_565
O9 Co2 O9 95.80(12) . 3_565
OW1 Co2 O9 174.72(14) . 2_665
OW1 Co2 O9 86.56(14) 2_665 2_665
OW1 Co2 O9 88.64(14) 3_565 2_665
O9 Co2 O9 95.80(12) . 2_665
O9 Co2 O9 95.80(12) 3_565 2_665
OW3 Co3 OW2 88.95(15) . .
OW3 Co3 OW4 88.63(16) . .
OW2 Co3 OW4 88.45(16) . .
OW3 Co3 O3 176.18(14) . 3_565
OW2 Co3 O3 87.38(13) . 3_565
OW4 Co3 O3 90.25(14) . 3_565
OW3 Co3 O4 85.92(14) . .
OW2 Co3 O4 88.66(14) . .
OW4 Co3 O4 173.87(15) . .
O3 Co3 O4 95.02(13) 3_565 .
OW3 Co3 O5 88.08(14) . .
OW2 Co3 O5 175.66(15) . .
OW4 Co3 O5 88.32(14) . .
O3 Co3 O5 95.53(12) 3_565 .
O4 Co3 O5 94.28(12) . .
Sb3 O1 Sb2 97.21(13) . .
Sb3 O1 Sb4 97.50(12) . .
Sb2 O1 Sb4 97.38(13) . .
Sb3 O1 Co1 119.79(15) . .
Sb2 O1 Co1 119.85(14) . .
Sb4 O1 Co1 119.94(15) . .
Sb1 O2 Sb1 97.27(17) . 2_665
Sb1 O2 Sb1 97.27(17) . 3_565
Sb1 O2 Sb1 97.27(17) 2_665 3_565
Sb1 O2 Co1 119.93(13) . .
Sb1 O2 Co1 119.93(13) 2_665 .
Sb1 O2 Co1 119.93(13) 3_565 .
Sb2 O3 Sb1 100.41(13) . .
Sb2 O3 Co3 127.82(15) . 2_665
Sb1 O3 Co3 129.38(15) . 2_665
Sb1 O4 Sb2 100.90(14) . .
Sb1 O4 Co3 127.32(16) . .
Sb2 O4 Co3 129.09(14) . .
Sb4 O5 Sb3 101.34(13) 3_565 .
Sb4 O5 Co3 127.37(17) 3_565 .
Sb3 O5 Co3 128.72(16) . .
Sb4 O6 Sb2 106.69(15) . .
Sb4 O7 Sb3 107.09(14) . .
Sb2 O8 Sb3 106.21(15) . .
Sb3 O9 Sb4 100.75(14) 2_665 .
Sb3 O9 Co2 128.01(16) 2_665 .
Sb4 O9 Co2 128.47(16) . .
Sb1 O10 Sb1 106.46(15) . 2_665
C12 C11 C16 118.8(5) . .
C12 C11 Sb2 123.5(4) . .
C16 C11 Sb2 117.5(4) . .
C11 C12 C13 120.6(5) . .
C14 C13 C12 119.6(5) . .
C13 C14 C15 121.9(5) . .
C13 C14 Cl1 118.8(5) . .
C15 C14 Cl1 119.2(4) . .
C16 C15 C14 119.0(5) . .
C15 C16 C11 120.1(5) . .
C26 C21 C22 119.7(5) . .
C26 C21 Sb1 118.8(4) . .
C22 C21 Sb1 121.4(4) . .
C23 C22 C21 120.4(6) . .
C22 C23 C24 119.1(6) . .
C25 C24 C23 121.1(5) . .
C25 C24 Cl2 119.8(5) . .
C23 C24 Cl2 119.0(5) . .
C24 C25 C26 120.8(6) . .
C25 C26 C21 118.8(6) . .
C36 C31 C32 118.1(5) . .
C36 C31 Sb3 121.6(4) . .
C32 C31 Sb3 120.3(4) . .
C33 C32 C31 119.7(6) . .
C34 C33 C32 120.7(5) . .
C33 C34 C35 120.8(6) . .
C33 C34 Cl3 120.8(4) . .
C35 C34 Cl3 118.2(5) . .
C34 C35 C36 118.8(6) . .
C35 C36 C31 121.4(5) . .
C46 C41 C42 120.8(6) . .
C46 C41 Sb4 119.5(4) . .
C42 C41 Sb4 119.5(5) . .
C41 C42 C43 118.8(7) . .
C44 C43 C42 119.5(7) . .
C45 C44 C43 122.1(7) . .
C45 C44 Cl4 119.7(8) . .
C43 C44 Cl4 117.8(7) . .
C44 C45 C46 117.8(9) . .
C41 C46 C45 120.0(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sb1 O10 1.977(3) .
Sb1 O10 2.001(3) 3_565
Sb1 O4 2.009(3) .
Sb1 O3 2.025(3) .
Sb1 C21 2.109(4) .
Sb1 O2 2.123(3) .
Sb1 Sb2 3.1086(4) .
Sb1 Sb1 3.1865(5) 2_665
Sb1 Sb1 3.1865(5) 3_565
Sb2 O8 1.979(3) .
Sb2 O6 1.995(3) .
Sb2 O3 2.021(3) .
Sb2 O4 2.022(3) .
Sb2 C11 2.098(5) .
Sb2 O1 2.122(3) .
Sb2 Sb3 3.1756(4) .
Sb2 Sb4 3.1922(4) .
Sb3 O7 1.986(3) .
Sb3 O8 1.992(3) .
Sb3 O5 2.018(3) .
Sb3 O9 2.025(3) 3_565
Sb3 C31 2.098(5) .
Sb3 O1 2.111(3) .
Sb3 Sb4 3.1211(4) 3_565
Sb3 Sb4 3.1871(4) .
Sb4 O7 1.976(3) .
Sb4 O6 1.984(3) .
Sb4 O5 2.017(3) 2_665
Sb4 O9 2.027(3) .
Sb4 C41 2.116(5) .
Sb4 O1 2.128(3) .
Sb4 Sb3 3.1211(4) 2_665
Co1 O1 2.150(3) .
Co1 O1 2.150(3) 2_665
Co1 O1 2.150(3) 3_565
Co1 O2 2.154(6) .
Co2 OW1 2.118(4) .
Co2 OW1 2.118(4) 2_665
Co2 OW1 2.118(4) 3_565
Co2 O9 2.133(3) .
Co2 O9 2.133(3) 3_565
Co2 O9 2.133(3) 2_665
Co3 OW3 2.098(4) .
Co3 OW2 2.098(4) .
Co3 OW4 2.110(4) .
Co3 O3 2.134(3) 3_565
Co3 O4 2.153(3) .
Co3 O5 2.162(3) .
Cl1 C14 1.740(5) .
Cl2 C24 1.735(5) .
Cl3 C34 1.740(6) .
Cl4 C44 1.734(7) .
O2 Sb1 2.123(3) 2_665
O2 Sb1 2.123(3) 3_565
O3 Co3 2.134(3) 2_665
O5 Sb4 2.017(3) 3_565
O9 Sb3 2.025(3) 2_665
O10 Sb1 2.001(3) 2_665
C11 C12 1.371(7) .
C11 C16 1.432(7) .
C12 C13 1.397(7) .
C13 C14 1.344(8) .
C14 C15 1.400(9) .
C15 C16 1.362(8) .
C21 C26 1.397(8) .
C21 C22 1.397(7) .
C22 C23 1.368(8) .
C23 C24 1.404(10) .
C24 C25 1.340(10) .
C25 C26 1.396(8) .
C31 C36 1.392(8) .
C31 C32 1.410(7) .
C32 C33 1.380(9) .
C33 C34 1.368(10) .
C34 C35 1.380(9) .
C35 C36 1.390(9) .
C41 C46 1.376(10) .
C41 C42 1.388(8) .
C42 C43 1.407(10) .
C43 C44 1.378(14) .
C44 C45 1.364(14) .
C45 C46 1.428(11) .
OW6 OW6A 0.94(7) .
OW9 OW9A 0.97(2) .
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
1 0.000 0.000 0.000 1180.7 317.9
2 0.000 0.193 0.500 59.1 2.7
3 0.333 0.667 0.667 1182.0 318.0
4 0.141 0.474 0.167 59.8 2.6
5 0.193 1.000 0.500 59.2 2.6
6 0.333 0.859 0.167 59.8 2.6
7 0.667 0.333 0.333 1182.0 318.3
8 0.474 0.141 0.833 59.8 2.6
9 0.526 0.667 0.167 60.0 2.6
10 0.667 0.526 0.833 60.0 2.7
11 0.807 0.807 0.500 59.2 2.6
12 0.859 0.333 0.833 59.9 2.6
