#------------------------------------------------------------------------------
#$Date: 2018-08-26 05:23:10 +0300 (Sun, 26 Aug 2018) $
#$Revision: 210158 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/08/4300890.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_4300890
loop_
_publ_author_name
'Chen, Banglin'
'Ockwig, Nathan W.'
'Fronczek, Frank R.'
'Contreras, Damacio S.'
'Yaghi, Omar M.'
_publ_section_title
;
 Transformation of a Metal--Organic Framework from the NbO to PtS Net
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   2
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              181
_journal_page_last               183
_journal_paper_doi               10.1021/ic048612y
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C16 H6 Co2 O13'
_chemical_formula_sum            'C16 H6 Co2 O13'
_chemical_formula_weight         524.07
_chemical_name_common            MOF-501
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 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            24
_cell_length_a                   28.7135(6)
_cell_length_b                   28.7135(6)
_cell_length_c                   28.7135(6)
_cell_measurement_reflns_used    8642
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.48
_cell_measurement_theta_min      2.35
_cell_volume                     23673.3(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0637
_diffrn_reflns_av_sigmaI/netI    0.0186
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            46139
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    0.875
_exptl_absorpt_correction_T_max  0.9254
_exptl_absorpt_correction_T_min  0.9254
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, Acta Cryst. (1995) A51 33-38.'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    0.882
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             6240
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.326
_refine_diff_density_min         -0.682
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.248
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     69
_refine_ls_number_reflns         1419
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.245
_refine_ls_R_factor_all          0.1522
_refine_ls_R_factor_gt           0.1398
_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)+(0.1581P)²+248.0077P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3511
_refine_ls_wR_factor_ref         0.3602
_reflns_number_gt                1244
_reflns_number_total             1419
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048612ysi20041209_020424_1.cif
_cod_data_source_block           MOF-501
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_Hall     -F423
_cod_database_code               4300890
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'z, -x+1/2, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z+1/2, x+1/2'
'-y, z+1/2, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'y, x+1/2, -z+1/2'
'-y, -x+1/2, -z+1/2'
'y, -x+1/2, z+1/2'
'-y, x+1/2, z+1/2'
'x, z+1/2, -y+1/2'
'-x, z+1/2, y+1/2'
'-x, -z+1/2, -y+1/2'
'x, -z+1/2, y+1/2'
'z, y+1/2, -x+1/2'
'z, -y+1/2, x+1/2'
'-z, y+1/2, x+1/2'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, -x, -y+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, z, -x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+1/2'
'y+1/2, x, -z+1/2'
'-y+1/2, -x, -z+1/2'
'y+1/2, -x, z+1/2'
'-y+1/2, x, z+1/2'
'x+1/2, z, -y+1/2'
'-x+1/2, z, y+1/2'
'-x+1/2, -z, -y+1/2'
'x+1/2, -z, y+1/2'
'z+1/2, y, -x+1/2'
'z+1/2, -y, x+1/2'
'-z+1/2, y, x+1/2'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'z+1/2, x+1/2, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, z+1/2, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'y+1/2, x+1/2, -z'
'-y+1/2, -x+1/2, -z'
'y+1/2, -x+1/2, z'
'-y+1/2, x+1/2, z'
'x+1/2, z+1/2, -y'
'-x+1/2, z+1/2, y'
'-x+1/2, -z+1/2, -y'
'x+1/2, -z+1/2, y'
'z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, x'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'-x, y+1/2, z+1/2'
'-z, -x+1/2, -y+1/2'
'-z, x+1/2, y+1/2'
'z, x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'-y, -z+1/2, -x+1/2'
'y, -z+1/2, x+1/2'
'-y, z+1/2, x+1/2'
'y, z+1/2, -x+1/2'
'-y, -x+1/2, z+1/2'
'y, x+1/2, z+1/2'
'-y, x+1/2, -z+1/2'
'y, -x+1/2, -z+1/2'
'-x, -z+1/2, y+1/2'
'x, -z+1/2, -y+1/2'
'x, z+1/2, y+1/2'
'-x, z+1/2, -y+1/2'
'-z, -y+1/2, x+1/2'
'-z, y+1/2, -x+1/2'
'z, -y+1/2, -x+1/2'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y, z+1/2'
'-z+1/2, -x, -y+1/2'
'-z+1/2, x, y+1/2'
'z+1/2, x, -y+1/2'
'z+1/2, -x, y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/2, -z, x+1/2'
'-y+1/2, z, x+1/2'
'y+1/2, z, -x+1/2'
'-y+1/2, -x, z+1/2'
'y+1/2, x, z+1/2'
'-y+1/2, x, -z+1/2'
'y+1/2, -x, -z+1/2'
'-x+1/2, -z, y+1/2'
'x+1/2, -z, -y+1/2'
'x+1/2, z, y+1/2'
'-x+1/2, z, -y+1/2'
'-z+1/2, -y, x+1/2'
'-z+1/2, y, -x+1/2'
'z+1/2, -y, -x+1/2'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-z+1/2, -x+1/2, -y'
'-z+1/2, x+1/2, y'
'z+1/2, x+1/2, -y'
'z+1/2, -x+1/2, y'
'-y+1/2, -z+1/2, -x'
'y+1/2, -z+1/2, x'
'-y+1/2, z+1/2, x'
'y+1/2, z+1/2, -x'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
'-y+1/2, x+1/2, -z'
'y+1/2, -x+1/2, -z'
'-x+1/2, -z+1/2, y'
'x+1/2, -z+1/2, -y'
'x+1/2, z+1/2, y'
'-x+1/2, z+1/2, -y'
'-z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, -x'
'z+1/2, y+1/2, x'
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 0.19516(6) 0.5000 0.5000 0.0494(7) Uani 1 8 d S . .
Co2 Co 0.30753(12) 0.54163(9) 0.45837(9) 0.0471(10) Uani 0.25 2 d SP . .
O1 O 0.1919(2) 0.5703(2) 0.5000 0.091(2) Uani 1 2 d S . .
O2 O 0.2650(3) 0.5920(3) 0.5177(8) 0.136(12) Uani 0.50 1 d P . .
C1 C 0.1629(4) 0.6629(4) 0.5000 0.082(4) Uani 1 4 d SU . .
H1 H 0.1395 0.6395 0.5000 0.098 Uiso 1 4 calc SR . .
C2 C 0.2102(3) 0.6515(3) 0.5000 0.097(4) Uani 1 2 d SU . .
C3 C 0.2431(4) 0.6851(4) 0.5000 0.122(6) Uani 1 2 d SU . .
H3 H 0.2751 0.6767 0.5000 0.146 Uiso 1 2 calc SR . .
C4 C 0.2309(4) 0.7309(4) 0.5000 0.108(6) Uani 1 4 d SU . .
C5 C 0.2244(4) 0.6003(4) 0.5000 0.121(5) Uani 1 2 d SU . .
O1W O 0.1206(4) 0.5000 0.5000 0.135(7) Uani 1 8 d S . .
O2W O 0.2712(3) 0.5000 0.5000 0.046(2) Uani 1 8 d S . .
O3W O 0.3541(5) 0.5638(8) 0.5000 0.153(8) Uani 0.50 2 d SP . .
O4W O 0.3422(10) 0.5903(8) 0.4097(8) 0.17(2) Uani 0.25 2 d SP . .
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'
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
_geom_angle_publ_flag
O1 Co1 O1 174.6(4) 115 17_556 ?
O1 Co1 O1 89.875(19) 115 . ?
O1 Co1 O1 89.875(18) 17_556 . ?
O1 Co1 O1 89.872(19) 115 99_565 ?
O1 Co1 O1 89.878(19) 17_556 99_565 ?
O1 Co1 O1 174.6(4) . 99_565 ?
O1 Co1 O1W 87.32(19) 115 . ?
O1 Co1 O1W 87.32(19) 17_556 . ?
O1 Co1 O1W 87.32(19) . . ?
O1 Co1 O1W 87.32(19) 99_565 . ?
O1 Co1 O2W 92.68(19) 115 . ?
O1 Co1 O2W 92.68(19) 17_556 . ?
O1 Co1 O2W 92.68(19) . . ?
O1 Co1 O2W 92.68(19) 99_565 . ?
O1W Co1 O2W 180.000(1) . . ?
O3W Co2 O3W 85.8(13) . 17_556 ?
O3W Co2 O2W 101.1(4) . . ?
O3W Co2 O2W 101.1(4) 17_556 . ?
O3W Co2 O2 88.3(8) . 98_556 ?
O3W Co2 O2 172.4(5) 17_556 98_556 ?
O2W Co2 O2 84.8(5) . 98_556 ?
O3W Co2 O2 172.4(5) . 17_556 ?
O3W Co2 O2 88.3(8) 17_556 17_556 ?
O2W Co2 O2 84.8(5) . 17_556 ?
O2 Co2 O2 97.1(10) 98_556 17_556 ?
O3W Co2 O4W 82.5(8) . . ?
O3W Co2 O4W 82.5(8) 17_556 . ?
O2W Co2 O4W 175.1(9) . . ?
O2 Co2 O4W 92.0(8) 98_556 . ?
O2 Co2 O4W 92.0(8) 17_556 . ?
O3W Co2 Co2 51.1(3) . 98_556 ?
O3W Co2 Co2 109.6(7) 17_556 98_556 ?
O2W Co2 Co2 52.99(11) . 98_556 ?
O2 Co2 Co2 70.0(6) 98_556 98_556 ?
O2 Co2 Co2 135.9(4) 17_556 98_556 ?
O4W Co2 Co2 129.1(4) . 98_556 ?
O3W Co2 Co2 109.6(7) . 99_565 ?
O3W Co2 Co2 51.1(3) 17_556 99_565 ?
O2W Co2 Co2 52.99(11) . 99_565 ?
O2 Co2 Co2 135.9(4) 98_556 99_565 ?
O2 Co2 Co2 70.0(6) 17_556 99_565 ?
O4W Co2 Co2 129.2(4) . 99_565 ?
Co2 Co2 Co2 90.0 98_556 99_565 ?
C5 O1 Co1 130.0(6) . . ?
O2 O2 C5 66.9(10) 98_556 . ?
O2 O2 Co2 110.0(6) 98_556 98_556 ?
C5 O2 Co2 144.3(9) . 98_556 ?
C2 C1 C2 117.2(14) . 85_456 ?
C2 C1 H1 121.4 . . ?
C2 C1 H1 121.4 85_456 . ?
C3 C2 C1 120.8(10) . . ?
C3 C2 C5 120.0(9) . . ?
C1 C2 C5 119.1(10) . . ?
C2 C3 C4 120.6(10) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C3 C4 C3 120.0(15) . 85_456 ?
C3 C4 C4 120.0(7) . 169_566 ?
C3 C4 C4 120.0(7) 85_456 169_566 ?
O1 C5 O2 122.5(10) . . ?
O1 C5 O2 122.5(10) . 98_556 ?
O2 C5 O2 46(2) . 98_556 ?
O1 C5 C2 117.2(9) . . ?
O2 C5 C2 114.7(11) . . ?
O2 C5 C2 114.7(11) 98_556 . ?
Co2 O2W Co2 74.0(2) 98_556 4_566 ?
Co2 O2W Co2 116.7(5) 98_556 99_565 ?
Co2 O2W Co2 74.0(2) 4_566 99_565 ?
Co2 O2W Co2 74.0(2) 98_556 . ?
Co2 O2W Co2 116.7(5) 4_566 . ?
Co2 O2W Co2 74.0(2) 99_565 . ?
Co2 O2W Co1 121.7(2) 98_556 . ?
Co2 O2W Co1 121.7(2) 4_566 . ?
Co2 O2W Co1 121.7(2) 99_565 . ?
Co2 O2W Co1 121.7(2) . . ?
Co2 O3W Co2 77.8(5) 98_556 . ?
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 2.020(7) 115 ?
Co1 O1 2.020(7) 17_556 ?
Co1 O1 2.020(7) . ?
Co1 O1 2.020(7) 99_565 ?
Co1 O1W 2.140(12) . ?
Co1 O2W 2.184(9) . ?
Co2 O3W 1.904(10) . ?
Co2 O3W 1.904(10) 17_556 ?
Co2 O2W 1.986(6) . ?
Co2 O2 2.014(11) 98_556 ?
Co2 O2 2.014(11) 17_556 ?
Co2 O4W 2.21(3) . ?
Co2 Co2 2.390(5) 98_556 ?
Co2 Co2 2.390(5) 99_565 ?
O1 C5 1.271(13) . ?
O2 O2 1.01(5) 98_556 ?
O2 C5 1.294(15) . ?
O2 Co2 2.014(11) 98_556 ?
C1 C2 1.397(12) . ?
C1 C2 1.397(12) 85_456 ?
C1 H1 0.9500 . ?
C2 C3 1.352(15) . ?
C2 C5 1.525(13) . ?
C3 C4 1.361(12) . ?
C3 H3 0.9500 . ?
C4 C3 1.361(12) 85_456 ?
C4 C4 1.55(3) 169_566 ?
C5 O2 1.294(15) 98_556 ?
O2W Co2 1.986(6) 98_556 ?
O2W Co2 1.986(6) 4_566 ?
O2W Co2 1.986(6) 99_565 ?
O3W Co2 1.903(10) 98_556 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Co1 O1 C5 92.68(19) 115 . . . ?
O1 Co1 O1 C5 -92.68(19) 17_556 . . . ?
O1W Co1 O1 C5 180.0 . . . . ?
O2W Co1 O1 C5 0.0 . . . . ?
C2 C1 C2 C3 0.0 85_456 . . . ?
C2 C1 C2 C5 180.0 85_456 . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C5 C2 C3 C4 180.0 . . . . ?
C2 C3 C4 C3 0.0 . . . 85_456 ?
C2 C3 C4 C4 180.0 . . . 169_566 ?
Co1 O1 C5 O2 -27.7(12) . . . . ?
Co1 O1 C5 O2 27.7(12) . . . 98_556 ?
Co1 O1 C5 C2 180.0 . . . . ?
O2 O2 C5 O1 105.8(8) 98_556 . . . ?
Co2 O2 C5 O1 13(3) 98_556 . . . ?
Co2 O2 C5 O2 -92(2) 98_556 . . 98_556 ?
O2 O2 C5 C2 -101.3(8) 98_556 . . . ?
Co2 O2 C5 C2 166(2) 98_556 . . . ?
C3 C2 C5 O1 180.0 . . . . ?
C1 C2 C5 O1 0.0 . . . . ?
C3 C2 C5 O2 25.6(11) . . . . ?
C1 C2 C5 O2 -154.4(11) . . . . ?
C3 C2 C5 O2 -25.6(11) . . . 98_556 ?
C1 C2 C5 O2 154.4(11) . . . 98_556 ?
O3W Co2 O2W Co2 18.4(8) . . . 98_556 ?
O3W Co2 O2W Co2 106.2(7) 17_556 . . 98_556 ?
O2 Co2 O2W Co2 -68.9(6) 98_556 . . 98_556 ?
O2 Co2 O2W Co2 -166.5(5) 17_556 . . 98_556 ?
Co2 Co2 O2W Co2 124.6(3) 99_565 . . 98_556 ?
O3W Co2 O2W Co2 -43.9(7) . . . 4_566 ?
O3W Co2 O2W Co2 43.9(7) 17_556 . . 4_566 ?
O2 Co2 O2W Co2 -131.2(5) 98_556 . . 4_566 ?
O2 Co2 O2W Co2 131.2(5) 17_556 . . 4_566 ?
Co2 Co2 O2W Co2 -62.31(16) 98_556 . . 4_566 ?
Co2 Co2 O2W Co2 62.30(16) 99_565 . . 4_566 ?
O3W Co2 O2W Co2 -106.2(7) . . . 99_565 ?
O3W Co2 O2W Co2 -18.4(8) 17_556 . . 99_565 ?
O2 Co2 O2W Co2 166.5(5) 98_556 . . 99_565 ?
O2 Co2 O2W Co2 68.9(6) 17_556 . . 99_565 ?
Co2 Co2 O2W Co2 -124.6(3) 98_556 . . 99_565 ?
O3W Co2 O2W Co1 136.1(7) . . . . ?
O3W Co2 O2W Co1 -136.1(7) 17_556 . . . ?
O2 Co2 O2W Co1 48.8(5) 98_556 . . . ?
O2 Co2 O2W Co1 -48.8(5) 17_556 . . . ?
Co2 Co2 O2W Co1 117.69(16) 98_556 . . . ?
Co2 Co2 O2W Co1 -117.69(16) 99_565 . . . ?
O1 Co1 O2W Co2 -45.0 115 . . 98_556 ?
O1 Co1 O2W Co2 135.0 17_556 . . 98_556 ?
O1 Co1 O2W Co2 45.0 . . . 98_556 ?
O1 Co1 O2W Co2 -135.0 99_565 . . 98_556 ?
O1 Co1 O2W Co2 45.0 115 . . 4_566 ?
O1 Co1 O2W Co2 -135.0 17_556 . . 4_566 ?
O1 Co1 O2W Co2 135.0 . . . 4_566 ?
O1 Co1 O2W Co2 -45.0 99_565 . . 4_566 ?
O1 Co1 O2W Co2 135.0 115 . . 99_565 ?
O1 Co1 O2W Co2 -45.0 17_556 . . 99_565 ?
O1 Co1 O2W Co2 -135.0 . . . 99_565 ?
O1 Co1 O2W Co2 45.0 99_565 . . 99_565 ?
O1 Co1 O2W Co2 -135.0 115 . . . ?
O1 Co1 O2W Co2 45.0 17_556 . . . ?
O1 Co1 O2W Co2 -45.0 . . . . ?
O1 Co1 O2W Co2 135.0 99_565 . . . ?
O3W Co2 O3W Co2 -119.4(3) 17_556 . . 98_556 ?
O2W Co2 O3W Co2 -18.9(8) . . . 98_556 ?
O2 Co2 O3W Co2 65.4(8) 98_556 . . 98_556 ?
O4W Co2 O3W Co2 157.7(9) . . . 98_556 ?
Co2 Co2 O3W Co2 -73.3(7) 99_565 . . 98_556 ?
