#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/53/7115341.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_7115341
loop_
_publ_author_name
'Ya-Min Li'
'Hui-Jie Lun'
'Chang-Yu Xiao'
'Yan-Qing Xu'
'Ling Wu'
'Jing-He Yang'
'Jing-Yang Niu'
'Sheng-Chang Xiang'
_publ_section_title
;
 A bilayer triangular lattice with crown-like Co7 spin cluster SBUs
 exhibiting high spin frustration
;
_journal_name_full               Chem.Commun.
_journal_page_first              8558
_journal_paper_doi               10.1039/C4cc02910K
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C50 H47.5 Co7 N2.5 O29'
_chemical_formula_weight         1559.92
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :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                   14.997(3)
_cell_length_b                   14.997(3)
_cell_length_c                   52.244(16)
_cell_measurement_temperature    113.15
_cell_volume                     10176(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113.15
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0232
_diffrn_reflns_av_sigmaI/netI    0.0146
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       62
_diffrn_reflns_limit_l_min       -58
_diffrn_reflns_number            22014
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    1.749
_exptl_absorpt_correction_T_max  0.869
_exptl_absorpt_correction_T_min  0.687
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             4716
_exptl_crystal_size_max          0.2200
_exptl_crystal_size_mid          0.2200
_exptl_crystal_size_min          0.0800
_platon_squeeze_details
;
;
_refine_diff_density_max         2.133
_refine_diff_density_min         -0.885
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     432
_refine_ls_number_reflns         3952
_refine_ls_number_restraints     655
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0650
_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)+(0.1275P)²+107.5097P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1912
_refine_ls_wR_factor_ref         0.1941
_reflns_number_gt                3694
_reflns_number_total             3952
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc02910k2.cif
_cod_data_source_block           yp
_cod_original_sg_symbol_H-M      R-3
_cod_original_formula_sum        'C50 H47.50 Co7 N2.50 O29'
_cod_database_code               7115341
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, 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'
'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'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -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'
'-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'
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
Co2 Co 0.58038(4) -0.58043(4) 0.029743(11) 0.0167(2) Uani 1 1 d . . .
Co1 Co 0.75947(4) -0.48109(4) 0.066664(11) 0.0180(2) Uani 1 1 d . . .
Co3 Co 0.6667 -0.6667 0.098022(19) 0.0232(3) Uani 1 3 d S . .
O1 O 0.7357(2) -0.5286(2) 0.02870(6) 0.0174(6) Uani 1 1 d D . .
H1 H 0.760(4) -0.479(3) 0.0181(8) 0.020(13) Uiso 1 1 d D . .
O2 O 0.6023(2) -0.6023(2) 0.07164(6) 0.0187(6) Uani 1 1 d D . .
H2 H 0.573(4) -0.576(4) 0.0794(9) 0.019(13) Uiso 1 1 d D . .
O3 O 0.5684(3) -0.5682(3) -0.01017(7) 0.0327(8) Uani 1 1 d . . .
O4 O 0.7235(4) -0.3666(3) 0.06315(10) 0.0623(14) Uani 1 1 d U . .
O5 O 0.6101(4) -0.4286(3) 0.03177(8) 0.0493(11) Uani 1 1 d U . .
O6 O 0.9101(3) -0.3671(3) 0.06342(10) 0.0615(14) Uani 1 1 d . . .
O7 O 0.4288(3) -0.6099(4) 0.03166(8) 0.0487(11) Uani 1 1 d . . .
O8 O 0.7136(10) -0.5637(10) 0.1260(3) 0.062(3) Uiso 0.40 1 d PU . .
O9 O 0.7861(6) -0.4269(6) 0.10350(13) 0.0163(14) Uiso 0.40 1 d PU . .
O8A O 0.9108(8) -0.1801(9) 0.2253(2) 0.018(2) Uiso 0.27 1 d PDU . .
O9A O 1.064(2) -0.186(3) 0.2197(7) 0.123(10) Uiso 0.27 1 d PDU . .
C1 C 0.6638(5) 0.0251(4) 0.04732(11) 0.0443(14) Uani 1 1 d U . .
C2 C 0.6638(5) -0.3615(4) 0.04720(11) 0.0432(14) Uani 1 1 d U . .
C11A C 0.6445(10) -0.0840(12) 0.0483(3) 0.042(3) Uani 0.60 1 d PDU A 1
C12A C 0.6704(8) -0.1177(7) 0.02665(18) 0.040(2) Uiso 0.60 1 d PDU A 1
C13A C 0.6706(8) -0.2109(7) 0.02681(18) 0.041(2) Uiso 0.60 1 d PDU A 1
C14A C 0.6461(10) -0.2701(9) 0.0488(2) 0.041(3) Uani 0.60 1 d PDU A 1
C15A C 0.6268(14) -0.2338(9) 0.0723(2) 0.077(4) Uani 0.60 1 d PDU A 1
C16A C 0.6277(14) -0.1392(10) 0.0727(3) 0.076(4) Uani 0.60 1 d PDU A 1
C17A C 0.611(2) -0.1016(14) 0.0963(3) 0.110(5) Uani 0.60 1 d PDU A 1
C18A C 0.590(3) -0.1577(16) 0.1188(4) 0.148(8) Uani 0.60 1 d PDU A 1
C19A C 0.583(3) -0.2558(16) 0.1180(4) 0.145(8) Uani 0.60 1 d PDU . 1
C20A C 0.611(2) -0.2877(13) 0.0959(3) 0.108(5) Uani 0.60 1 d PDU A 1
C11 C 0.6808(15) -0.0684(16) 0.0451(4) 0.043(4) Uani 0.40 1 d PDU A 2
C12 C 0.7844(13) -0.0586(11) 0.0412(3) 0.054(4) Uani 0.40 1 d PDU A 2
C13 C 0.7842(13) -0.1572(10) 0.0414(4) 0.056(4) Uani 0.40 1 d PDU A 2
C14 C 0.6798(12) -0.2516(14) 0.0448(4) 0.044(3) Uani 0.40 1 d PDU A 2
C15 C 0.5841(10) -0.2570(9) 0.0559(3) 0.046(3) Uani 0.40 1 d PDU A 2
C16 C 0.5835(11) -0.1589(10) 0.0562(3) 0.045(3) Uani 0.40 1 d PDU A 2
C17 C 0.515(2) -0.1509(17) 0.0764(5) 0.096(6) Uani 0.40 1 d PDU A 2
C18 C 0.432(3) -0.2344(17) 0.0922(6) 0.124(8) Uani 0.40 1 d PDU A 2
C19 C 0.434(3) -0.333(2) 0.0930(6) 0.126(9) Uani 0.40 1 d PDU . 2
C20 C 0.514(2) -0.3331(17) 0.0762(5) 0.091(5) Uani 0.40 1 d PDU A 2
C31 C 0.7658(10) -0.4696(10) 0.1236(3) 0.014(3) Uiso 0.30 1 d PU . .
C31A C 0.970(3) -0.207(3) 0.2146(8) 0.075(11) Uiso 0.20 1 d PDU . .
C32 C 0.847(2) -0.3908(19) 0.1441(4) 0.091(8) Uani 0.30 1 d PGU . 1
C33 C 0.837(2) -0.3036(18) 0.1444(5) 0.103(8) Uani 0.30 1 d PGU . 1
C34 C 0.863(2) -0.2427(17) 0.1663(5) 0.112(9) Uani 0.30 1 d PGU . 1
C35 C 0.900(2) -0.2691(18) 0.1878(4) 0.104(9) Uani 0.30 1 d PGU . 1
C36 C 0.910(2) -0.3564(19) 0.1875(4) 0.114(9) Uani 0.30 1 d PGU . 1
C37 C 0.883(2) -0.4172(18) 0.1656(4) 0.104(9) Uani 0.30 1 d PGU . 1
C38 C 0.893(4) -0.504(3) 0.1653(7) 0.115(14) Uani 0.07 1 d PGU . 1
C39 C 0.930(5) -0.531(4) 0.1868(9) 0.119(17) Uani 0.07 1 d PGU . 1
C40 C 0.956(5) -0.470(4) 0.2087(8) 0.129(18) Uani 0.07 1 d PGU . 1
C41 C 0.946(4) -0.383(3) 0.2090(5) 0.125(16) Uani 0.07 1 d PGU . 1
C32A C 0.776(3) -0.403(3) 0.1471(7) 0.089(12) Uani 0.20 1 d PGU . 2
C33A C 0.874(3) -0.317(3) 0.1479(8) 0.106(13) Uani 0.20 1 d PGU . 2
C34A C 0.901(2) -0.247(3) 0.1679(8) 0.111(13) Uani 0.20 1 d PGU . 2
C35A C 0.830(3) -0.263(3) 0.1870(7) 0.090(12) Uani 0.20 1 d PGU . 2
C36A C 0.732(2) -0.350(3) 0.1862(6) 0.099(13) Uani 0.20 1 d PGU . 2
C37A C 0.705(2) -0.420(3) 0.1662(6) 0.104(14) Uani 0.20 1 d PGU . 2
C38A C 0.607(3) -0.506(4) 0.1654(10) 0.12(3) Uani 0.05 1 d PGU . 2
C39A C 0.536(3) -0.522(5) 0.1846(12) 0.12(3) Uani 0.05 1 d PGU . 2
C40A C 0.563(4) -0.452(5) 0.2045(12) 0.10(2) Uiso 0.05 1 d PGU . 2
C41A C 0.661(4) -0.366(4) 0.2054(9) 0.10(2) Uani 0.05 1 d PGU . 2
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'
N N 0.0061 0.0033 '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'
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 Co2 O1 98.19(15) 2_535 .
O1 Co2 O7 90.37(16) 2_535 .
O1 Co2 O7 171.38(16) . .
O1 Co2 O5 171.44(16) 2_535 .
O1 Co2 O5 90.29(16) . .
O7 Co2 O5 81.1(2) . .
O1 Co2 O3 94.11(13) 2_535 .
O1 Co2 O3 94.04(13) . .
O7 Co2 O3 86.27(15) . .
O5 Co2 O3 86.38(15) . .
O1 Co2 O2 82.04(11) 2_535 .
O1 Co2 O2 82.03(11) . .
O7 Co2 O2 98.29(14) . .
O5 Co2 O2 98.11(14) . .
O3 Co2 O2 174.02(13) . .
O6 Co1 O9 80.3(2) . .
O6 Co1 O4 86.3(2) . .
O9 Co1 O4 80.4(2) . .
O6 Co1 O1 97.81(16) . .
O9 Co1 O1 177.2(2) . .
O4 Co1 O1 97.47(16) . .
O6 Co1 O2 94.42(18) . 3_755
O9 Co1 O2 98.0(2) . 3_755
O4 Co1 O2 178.10(18) . 3_755
O1 Co1 O2 84.17(11) . 3_755
O6 Co1 O2 177.67(18) . .
O9 Co1 O2 97.8(2) . .
O4 Co1 O2 94.69(18) . .
O1 Co1 O2 84.15(11) . .
O2 Co1 O2 84.50(15) 3_755 .
O6 Co1 O8A 96.4(3) . 13_645
O9 Co1 O8A 22.0(3) . 13_645
O4 Co1 O8A 96.3(3) . 13_645
O1 Co1 O8A 160.8(3) . 13_645
O2 Co1 O8A 81.9(3) 3_755 13_645
O2 Co1 O8A 81.4(3) . 13_645
O6 Co1 Co3 130.14(17) . .
O9 Co1 Co3 75.9(2) . .
O4 Co1 Co3 130.56(17) . .
O1 Co1 Co3 106.92(8) . .
O2 Co1 Co3 47.79(8) 3_755 .
O2 Co1 Co3 47.79(8) . .
O8A Co1 Co3 53.9(3) 13_645 .
O8 Co3 O8 71.6(6) 3_755 2_535
O8 Co3 O8 71.6(6) 3_755 .
O8 Co3 O8 71.6(6) 2_535 .
O8 Co3 O2 103.4(4) 3_755 2_535
O8 Co3 O2 100.7(4) 2_535 2_535
O8 Co3 O2 171.7(4) . 2_535
O8 Co3 O2 100.7(4) 3_755 3_755
O8 Co3 O2 171.7(4) 2_535 3_755
O8 Co3 O2 103.4(4) . 3_755
O2 Co3 O2 83.89(12) 2_535 3_755
O8 Co3 O2 171.7(4) 3_755 .
O8 Co3 O2 103.4(4) 2_535 .
O8 Co3 O2 100.7(4) . .
O2 Co3 O2 83.89(12) 2_535 .
O2 Co3 O2 83.89(12) 3_755 .
O8 Co3 O8A 35.0(5) 3_755 15_435
O8 Co3 O8A 98.2(5) 2_535 15_435
O8 Co3 O8A 101.2(5) . 15_435
O2 Co3 O8A 76.4(3) 2_535 15_435
O2 Co3 O8A 76.0(3) 3_755 15_435
O2 Co3 O8A 153.1(3) . 15_435
O8 Co3 O8A 101.2(5) 3_755 14
O8 Co3 O8A 35.0(5) 2_535 14
O8 Co3 O8A 98.2(5) . 14
O2 Co3 O8A 76.0(3) 2_535 14
O2 Co3 O8A 153.1(3) 3_755 14
O2 Co3 O8A 76.4(3) . 14
O8A Co3 O8A 115.4(2) 15_435 14
O8 Co3 O8A 98.2(5) 3_755 13_645
O8 Co3 O8A 101.2(5) 2_535 13_645
O8 Co3 O8A 35.0(5) . 13_645
O2 Co3 O8A 153.1(3) 2_535 13_645
O2 Co3 O8A 76.4(3) 3_755 13_645
O2 Co3 O8A 76.0(3) . 13_645
O8A Co3 O8A 115.4(2) 15_435 13_645
O8A Co3 O8A 115.4(2) 14 13_645
O8 Co3 Co1 81.8(4) 3_755 3_755
O8 Co3 Co1 132.0(4) 2_535 3_755
O8 Co3 Co1 135.9(4) . 3_755
O2 Co3 Co1 47.42(8) 2_535 3_755
O2 Co3 Co1 47.43(8) 3_755 3_755
O2 Co3 Co1 106.31(9) . 3_755
O8A Co3 Co1 46.8(3) 15_435 3_755
O8A Co3 Co1 121.5(3) 14 3_755
O8A Co3 Co1 122.0(3) 13_645 3_755
O8 Co3 Co1 135.9(4) 3_755 2_535
O8 Co3 Co1 81.8(4) 2_535 2_535
O8 Co3 Co1 132.0(4) . 2_535
O2 Co3 Co1 47.43(8) 2_535 2_535
O2 Co3 Co1 106.31(9) 3_755 2_535
O2 Co3 Co1 47.42(8) . 2_535
O8A Co3 Co1 122.0(3) 15_435 2_535
O8A Co3 Co1 46.8(3) 14 2_535
O8A Co3 Co1 121.5(3) 13_645 2_535
Co1 Co3 Co1 91.49(3) 3_755 2_535
O8 Co3 Co1 132.0(4) 3_755 .
O8 Co3 Co1 135.9(4) 2_535 .
O8 Co3 Co1 81.8(4) . .
O2 Co3 Co1 106.31(9) 2_535 .
O2 Co3 Co1 47.42(8) 3_755 .
O2 Co3 Co1 47.43(8) . .
O8A Co3 Co1 121.5(3) 15_435 .
O8A Co3 Co1 122.0(3) 14 .
O8A Co3 Co1 46.8(3) 13_645 .
Co1 Co3 Co1 91.49(3) 3_755 .
Co1 Co3 Co1 91.49(3) 2_535 .
Co2 O1 Co2 141.64(15) 3_755 .
Co2 O1 Co1 94.11(12) 3_755 .
Co2 O1 Co1 94.14(12) . .
Co2 O1 H1 106(3) 3_755 .
Co2 O1 H1 105(3) . .
Co1 O1 H1 113(4) . .
Co1 O2 Co1 151.23(15) 2_535 .
Co1 O2 Co3 84.79(11) 2_535 .
Co1 O2 Co3 84.78(11) . .
Co1 O2 Co2 86.42(11) 2_535 .
Co1 O2 Co2 86.44(11) . .
Co3 O2 Co2 144.02(14) . .
Co1 O2 H2 103(3) 2_535 .
Co1 O2 H2 106(3) . .
Co3 O2 H2 112(4) . .
Co2 O2 H2 104(4) . .
C2 O4 Co1 127.3(4) . .
C2 O5 Co2 128.5(4) . .
C1 O6 Co1 127.3(4) 2_645 .
C1 O7 Co2 128.3(4) 3_655 .
C31 O8 O8A 37.4(8) . 13_645
C31 O8 C31A 41.2(14) . 13_645
O8A O8 C31A 46.5(11) 13_645 13_645
C31 O8 Co3 126.4(11) . .
O8A O8 Co3 89.1(8) 13_645 .
C31A O8 Co3 112.4(15) 13_645 .
O8A O9 C31 45.3(11) 13_645 .
O8A O9 C31A 62.7(17) 13_645 13_645
C31 O9 C31A 51.2(18) . 13_645
O8A O9 Co1 86.8(10) 13_645 .
C31 O9 Co1 132.1(9) . .
C31A O9 Co1 115.1(16) 13_645 .
O9 O8A C31 91.8(16) 13_645 13_645
O9 O8A C31A 83(2) 13_645 .
C31 O8A C31A 62(2) 13_645 .
O9 O8A O8 153.6(15) 13_645 13_645
C31 O8A O8 62.0(13) 13_645 13_645
C31A O8A O8 82(2) . 13_645
O9 O8A Co1 71.2(10) 13_645 13_645
C31 O8A Co1 162.9(15) 13_645 13_645
C31A O8A Co1 116(2) . 13_645
O8 O8A Co1 135.1(9) 13_645 13_645
O9 O8A Co3 150.5(13) 13_645 13_645
C31 O8A Co3 117.7(14) 13_645 13_645
C31A O8A Co3 111(2) . 13_645
O8 O8A Co3 55.8(7) 13_645 13_645
Co1 O8A Co3 79.3(4) 13_645 13_645
O7 C1 O6 125.5(5) 2_545 3_765
O7 C1 C11A 114.4(8) 2_545 .
O6 C1 C11A 119.7(8) 3_765 .
O7 C1 C11 121.1(9) 2_545 .
O6 C1 C11 112.4(9) 3_765 .
C11A C1 C11 18.8(8) . .
O5 C2 O4 125.7(5) . .
O5 C2 C14A 115.9(7) . .
O4 C2 C14A 118.0(7) . .
O5 C2 C14 120.7(9) . .
O4 C2 C14 112.6(9) . .
C14A C2 C14 18.1(7) . .
C12A C11A C16A 120.4(11) . .
C12A C11A C1 115.8(11) . .
C16A C11A C1 121.5(11) . .
C11A C12A C13A 120.4(10) . .
C14A C13A C12A 120.8(9) . .
C13A C14A C15A 120.6(11) . .
C13A C14A C2 114.9(9) . .
C15A C14A C2 123.3(10) . .
C16A C15A C20A 118.1(11) . .
C16A C15A C14A 119.4(10) . .
C20A C15A C14A 122.5(11) . .
C15A C16A C17A 119.6(12) . .
C15A C16A C11A 117.8(11) . .
C17A C16A C11A 122.7(10) . .
C18A C17A C16A 121.5(14) . .
C17A C18A C19A 118.7(15) . .
C20A C19A C18A 119.9(15) . .
C20A C19A C40 84(3) . 13_645
C18A C19A C40 88(2) . 13_645
C19A C20A C15A 121.3(14) . .
C12 C11 C16 128.5(15) . .
C12 C11 C1 123.5(14) . .
C16 C11 C1 105.0(11) . .
C13 C12 C11 114.7(14) . .
C12 C13 C14 114.9(14) . .
C13 C14 C15 127.5(14) . .
C13 C14 C2 123.0(13) . .
C15 C14 C2 106.0(11) . .
C16 C15 C14 115.4(13) . .
C16 C15 C20 113.3(14) . .
C14 C15 C20 125.7(14) . .
C15 C16 C17 115.3(15) . .
C15 C16 C11 113.8(13) . .
C17 C16 C11 125.3(13) . .
C18 C17 C16 129.0(18) . .
C19 C18 C17 115(2) 2_545 .
C19 C18 C19 122(3) 2_545 .
C17 C18 C19 115(2) . .
C20 C19 C18 113(2) . 3_655
C20 C19 C18 114(2) . .
C18 C19 C18 118(3) 3_655 .
C19 C20 C15 131.3(18) . .
O8A C31 C31A 78(2) 13_645 13_645
O8A C31 O9 42.9(10) 13_645 .
C31A C31 O9 75(2) 13_645 .
O8A C31 O8 80.6(15) 13_645 .
C31A C31 O8 94(2) 13_645 .
O9 C31 O8 123.5(14) . .
O8A C31 C32A 155(3) 13_645 .
C31A C31 C32A 84(3) 13_645 .
O9 C31 C32A 116(2) . .
O8 C31 C32A 117.5(19) . .
O8A C31 C35 148.4(19) 13_645 13_645
C31A C31 C35 77(2) 13_645 13_645
O9 C31 C35 111.3(16) . 13_645
O8 C31 C35 119.9(17) . 13_645
C32A C31 C35 8(2) . 13_645
O8A C31 C35A 152(2) 13_645 13_645
C31A C31 C35A 117(3) 13_645 13_645
O9 C31 C35A 115(2) . 13_645
O8 C31 C35A 119(2) . 13_645
C32A C31 C35A 34(3) . 13_645
C35 C31 C35A 40.9(14) 13_645 13_645
O8A C31 C32 144.7(19) 13_645 .
C31A C31 C32 117(2) 13_645 .
O9 C31 C32 107.2(14) . .
O8 C31 C32 126.1(15) . .
C32A C31 C32 37.1(17) . .
C35 C31 C32 42.7(19) 13_645 .
C35A C31 C32 7(2) 13_645 .
C31 C31A O8A 40.4(10) 13_645 .
C31 C31A O9A 162(4) 13_645 .
O8A C31A O9A 133(3) . .
C31 C31A O9 53.8(13) 13_645 13_645
O8A C31A O9 34.4(9) . 13_645
O9A C31A O9 133(4) . 13_645
C31 C31A C35 62(2) 13_645 .
O8A C31A C35 101(2) . .
O9A C31A C35 126(3) . .
O9 C31A C35 93(2) 13_645 .
C31 C31A O8 44.9(16) 13_645 13_645
O8A C31A O8 51.5(14) . 13_645
O9A C31A O8 117(3) . 13_645
O9 C31A O8 84.1(12) 13_645 13_645
C35 C31A O8 89(2) . 13_645
C31 C31A C32A 57(2) 13_645 13_645
O8A C31A C32A 96(2) . 13_645
O9A C31A C32A 131(3) . 13_645
O9 C31A C32A 90(2) 13_645 13_645
C35 C31A C32A 5.9(18) . 13_645
O8 C31A C32A 83(2) 13_645 13_645
C35 C32 C34 67(3) 13_645 13_645
C35 C32 C33 59(3) 13_645 .
C34 C32 C33 94(2) 13_645 .
C35 C32 C37 117(4) 13_645 .
C34 C32 C37 50(2) 13_645 .
C33 C32 C37 120.0 . .
C35 C32 C31 66.8(14) 13_645 .
C34 C32 C31 106(2) 13_645 .
C33 C32 C31 107.4(14) . .
C37 C32 C31 126.1(14) . .
C36 C33 C35 70(3) 13_645 13_645
C36 C33 C34 87(3) 13_645 .
C35 C33 C34 120(3) 13_645 .
C36 C33 C32 121(3) 13_645 .
C35 C33 C32 51(3) 13_645 .
C34 C33 C32 120.0 . .
C36 C33 C37 48(2) 13_645 13_645
C35 C33 C37 99(4) 13_645 13_645
C34 C33 C37 38(2) . 13_645
C32 C33 C37 134(3) . 13_645
C36 C33 C34 96(4) 13_645 13_645
C35 C33 C34 43.5(14) 13_645 13_645
C34 C33 C34 88.1(14) . 13_645
C32 C33 C34 41.9(17) . 13_645
C37 C33 C34 92(2) 13_645 13_645
C37 C34 C32 67(4) 13_645 13_645
C37 C34 C33 93(4) 13_645 .
C32 C34 C33 124.6(15) 13_645 .
C37 C34 C35 117(4) 13_645 .
C32 C34 C35 50.1(16) 13_645 .
C33 C34 C35 120.0 . .
C37 C34 C36 52(2) 13_645 13_645
C32 C34 C36 101(3) 13_645 13_645
C33 C34 C36 41(2) . 13_645
C35 C34 C36 134(3) . 13_645
C37 C34 C33 96(4) 13_645 13_645
C32 C34 C33 43.9(12) 13_645 13_645
C33 C34 C33 91.9(14) . 13_645
C35 C34 C33 39.0(18) . 13_645
C36 C34 C33 95(2) 13_645 13_645
C32 C35 C33 70(2) 13_645 13_645
C32 C35 C36 121(2) 13_645 .
C33 C35 C36 51(3) 13_645 .
C32 C35 C34 63(2) 13_645 .
C33 C35 C34 97(3) 13_645 .
C36 C35 C34 120.0 . .
C32 C35 C31 70.5(17) 13_645 13_645
C33 C35 C31 117(2) 13_645 13_645
C36 C35 C31 133.5(16) . 13_645
C34 C35 C31 105.4(16) . 13_645
C32 C35 C31A 109(2) 13_645 .
C33 C35 C31A 121(3) 13_645 .
C36 C35 C31A 101.3(18) . .
C34 C35 C31A 136.4(19) . .
C31 C35 C31A 40.5(10) 13_645 .
C33 C36 C35 59(3) 13_645 .
C33 C36 C37 93(3) 13_645 .
C35 C36 C37 120.0 . .
C33 C36 C41 117(2) 13_645 .
C35 C36 C41 120.0 . .
C37 C36 C41 120.0 . .
C33 C36 C34 52.2(17) 13_645 13_645
C35 C36 C34 93.2(17) . 13_645
C37 C36 C34 41.1(19) . 13_645
C41 C36 C34 134.2(15) . 13_645
C34 C37 C38 121.0(19) 13_645 .
C34 C37 C36 87(2) 13_645 .
C38 C37 C36 120.0 . .
C34 C37 C32 63(3) 13_645 .
C38 C37 C32 120.0 . .
C36 C37 C32 120.0 . .
C34 C37 C33 48.3(16) 13_645 13_645
C38 C37 C33 134.0(15) . 13_645
C36 C37 C33 38(2) . 13_645
C32 C37 C33 95.1(19) . 13_645
C39 C38 C37 120.0 . .
C38 C39 C40 120.0 . .
C41 C40 C39 120.0 . .
C41 C40 C19A 97.5(19) . 13_645
C39 C40 C19A 113(2) . 13_645
C40 C41 C36 120.0 . .
C35A C32A C34A 94(9) 13_645 13_645
C35A C32A C33A 54(5) 13_645 .
C34A C32A C33A 99(4) 13_645 .
C35A C32A C37A 135(7) 13_645 .
C34A C32A C37A 41(4) 13_645 .
C33A C32A C37A 120.0 . .
C35A C32A C31 75(3) 13_645 .
C34A C32A C31 132(5) 13_645 .
C33A C32A C31 110(2) . .
C37A C32A C31 130(2) . .
C35A C32A C31A 113(4) 13_645 13_645
C34A C32A C31A 134(5) 13_645 13_645
C33A C32A C31A 127(2) . 13_645
C37A C32A C31A 104(2) . 13_645
C31 C32A C31A 38.9(11) . 13_645
C36A C33A C35A 85(7) 13_645 13_645
C36A C33A C32A 126(7) 13_645 .
C35A C33A C32A 41(4) 13_645 .
C36A C33A C34A 97(6) 13_645 .
C35A C33A C34A 135(5) 13_645 .
C32A C33A C34A 120.0 . .
C36A C33A C37A 61(4) 13_645 13_645
C35A C33A C37A 125(9) 13_645 13_645
C32A C33A C37A 142(4) . 13_645
C34A C33A C37A 35(3) . 13_645
C36A C33A C34A 119(9) 13_645 13_645
C35A C33A C34A 50(3) 13_645 13_645
C32A C33A C34A 32(2) . 13_645
C34A C33A C34A 93.4(18) . 13_645
C37A C33A C34A 110(5) 13_645 13_645
C37A C34A C32A 94(9) 13_645 13_645
C37A C34A C33A 83(6) 13_645 .
C32A C34A C33A 126(3) 13_645 .
C37A C34A C35A 135(7) 13_645 .
C32A C34A C35A 41(3) 13_645 .
C33A C34A C35A 120.0 . .
C37A C34A C36A 52(4) 13_645 13_645
C32A C34A C36A 120(7) 13_645 13_645
C33A C34A C36A 31(3) . 13_645
C35A C34A C36A 140(3) . 13_645
C37A C34A C33A 119(8) 13_645 13_645
C32A C34A C33A 49(3) 13_645 13_645
C33A C34A C33A 86.6(18) . 13_645
C35A C34A C33A 38(2) . 13_645
C36A C34A C33A 102(4) 13_645 13_645
C32A C35A C33A 85(5) 13_645 13_645
C32A C35A C36A 126(4) 13_645 .
C33A C35A C36A 41(3) 13_645 .
C32A C35A C34A 45(4) 13_645 .
C33A C35A C34A 92(3) 13_645 .
C36A C35A C34A 120.0 . .
C32A C35A C31 71(3) 13_645 13_645
C33A C35A C31 125(5) 13_645 13_645
C36A C35A C31 133(2) . 13_645
C34A C35A C31 102(2) . 13_645
C33A C36A C35A 54(4) 13_645 .
C33A C36A C37A 83(3) 13_645 .
C35A C36A C37A 120.0 . .
C33A C36A C41A 135(4) 13_645 .
C35A C36A C41A 120.0 . .
C37A C36A C41A 120.0 . .
C33A C36A C34A 52(3) 13_645 13_645
C35A C36A C34A 95(2) . 13_645
C37A C36A C34A 31(2) . 13_645
C41A C36A C34A 140(2) . 13_645
C34A C37A C38A 126(4) 13_645 .
C34A C37A C36A 97(4) 13_645 .
C38A C37A C36A 120.0 . .
C34A C37A C32A 45(5) 13_645 .
C38A C37A C32A 120.0 . .
C36A C37A C32A 120.0 . .
C34A C37A C33A 61(3) 13_645 13_645
C38A C37A C33A 142(2) . 13_645
C36A C37A C33A 35(2) . 13_645
C32A C37A C33A 92(2) . 13_645
C37A C38A C39A 120.0 . .
C38A C39A C40A 120.0 . .
C41A C40A C39A 120.0 . .
C40A C41A C36A 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co2 O1 2.054(3) 2_535
Co2 O1 2.055(3) .
Co2 O7 2.090(4) .
Co2 O5 2.092(4) .
Co2 O3 2.109(4) .
Co2 O2 2.261(3) .
Co1 O6 2.048(4) .
Co1 O9 2.049(7) .
Co1 O4 2.049(4) .
Co1 O1 2.077(3) .
Co1 O2 2.155(3) 3_755
Co1 O2 2.155(3) .
Co1 O8A 2.161(12) 13_645
Co1 Co3 2.9143(9) .
Co3 O8 1.983(13) 3_755
Co3 O8 1.983(13) 2_535
Co3 O8 1.983(13) .
Co3 O2 2.168(3) 2_535
Co3 O2 2.168(3) 3_755
Co3 O2 2.168(3) .
Co3 O8A 2.396(12) 15_435
Co3 O8A 2.396(12) 14
Co3 O8A 2.396(12) 13_645
Co3 Co1 2.9143(9) 3_755
Co3 Co1 2.9143(9) 2_535
O1 Co2 2.054(3) 3_755
O1 H1 0.850(19) .
O2 Co1 2.155(3) 2_535
O2 H2 0.836(19) .
O4 C2 1.253(8) .
O5 C2 1.225(7) .
O6 C1 1.255(7) 2_645
O7 C1 1.237(7) 3_655
O8 C31 1.231(19) .
O8 O8A 1.375(18) 13_645
O8 C31A 1.74(4) 13_645
O9 O8A 0.810(11) 13_645
O9 C31 1.190(16) .
O9 C31A 1.42(3) 13_645
O8A O9 0.810(11) 13_645
O8A C31 0.846(15) 13_645
O8A C31A 1.275(18) .
O8A O8 1.375(18) 13_645
O8A Co1 2.161(12) 13_645
O8A Co3 2.396(12) 13_645
O9A C31A 1.311(19) .
C1 O7 1.237(7) 2_545
C1 O6 1.255(8) 3_765
C1 C11A 1.512(16) .
C1 C11 1.549(19) .
C2 C14A 1.524(15) .
C2 C14 1.55(2) .
C11A C12A 1.371(12) .
C11A C16A 1.47(2) .
C12A C13A 1.399(10) .
C13A C14A 1.384(12) .
C14A C15A 1.431(12) .
C15A C16A 1.414(11) .
C15A C20A 1.425(12) .
C16A C17A 1.427(12) .
C17A C18A 1.392(13) .
C18A C19A 1.421(13) .
C19A C20A 1.390(13) .
C19A C40 1.70(8) 13_645
C11 C12 1.499(14) .
C11 C16 1.53(3) .
C12 C13 1.478(12) .
C13 C14 1.508(14) .
C14 C15 1.512(13) .
C15 C16 1.475(12) .
C15 C20 1.526(14) .
C16 C17 1.521(14) .
C17 C18 1.495(15) .
C18 C19 1.49(4) 2_545
C18 C19 1.497(15) .
C19 C20 1.491(15) .
C19 C18 1.49(4) 3_655
C31 O8A 0.846(15) 13_645
C31 C31A 1.15(3) 13_645
C31 C32A 1.53(3) .
C31 C35 1.57(3) 13_645
C31 C35A 1.57(5) 13_645
C31 C32 1.61(2) .
C31A C31 1.15(3) 13_645
C31A O9 1.42(3) 13_645
C31A C35 1.72(4) .
C31A O8 1.74(4) 13_645
C31A C32A 1.82(5) 13_645
C32 C35 1.16(6) 13_645
C32 C34 1.34(6) 13_645
C32 C33 1.3900 .
C32 C37 1.3900 .
C33 C36 1.16(6) 13_645
C33 C35 1.27(5) 13_645
C33 C34 1.3900 .
C33 C37 1.86(6) 13_645
C33 C34 2.00(5) 13_645
C34 C37 1.16(6) 13_645
C34 C32 1.34(4) 13_645
C34 C35 1.3900 .
C34 C36 1.76(5) 13_645
C34 C33 2.00(5) 13_645
C35 C32 1.16(3) 13_645
C35 C33 1.27(5) 13_645
C35 C36 1.3900 .
C35 C31 1.57(2) 13_645
C36 C33 1.16(6) 13_645
C36 C37 1.3900 .
C36 C41 1.3900 .
C36 C34 1.76(4) 13_645
C37 C34 1.16(5) 13_645
C37 C38 1.3900 .
C37 C33 1.86(4) 13_645
C38 C39 1.3900 .
C39 C40 1.3900 .
C40 C41 1.3900 .
C40 C19A 1.70(7) 13_645
C32A C35A 0.92(8) 13_645
C32A C34A 0.99(8) 13_645
C32A C33A 1.3900 .
C32A C37A 1.3900 .
C32A C31A 1.82(5) 13_645
C33A C36A 0.92(8) 13_645
C33A C35A 1.13(8) 13_645
C33A C34A 1.3900 .
C33A C37A 1.57(8) 13_645
C33A C34A 1.83(7) 13_645
C34A C37A 0.92(8) 13_645
C34A C32A 0.99(7) 13_645
C34A C35A 1.3900 .
C34A C36A 1.75(7) 13_645
C34A C33A 1.83(7) 13_645
C35A C32A 0.92(5) 13_645
C35A C33A 1.13(7) 13_645
C35A C36A 1.3900 .
C35A C31 1.57(3) 13_645
C36A C33A 0.92(7) 13_645
C36A C37A 1.3900 .
C36A C41A 1.3900 .
C36A C34A 1.75(5) 13_645
C37A C34A 0.92(7) 13_645
C37A C38A 1.3900 .
C37A C33A 1.57(6) 13_645
C38A C39A 1.3900 .
C39A C40A 1.3900 .
C40A C41A 1.3900 .
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 0.000 225 59 ' '
2 0.000 0.000 0.370 12 11 ' '
3 0.000 0.000 0.500 152 19 ' '
4 0.000 0.000 0.630 12 11 ' '
5 0.333 0.667 0.167 151 19 ' '
6 0.333 0.667 0.667 227 60 ' '
7 0.333 0.666 0.297 12 11 ' '
8 0.333 0.667 0.037 13 12 ' '
9 0.667 0.333 0.833 151 19 ' '
10 0.667 0.333 0.333 227 60 ' '
11 0.666 0.333 0.963 12 11 ' '
12 0.666 0.333 0.703 12 11 ' '
