data_global
_journal_name_full               'Dalton Trans.'
#TrackingRef '- 1_DJP_DT.cif'

_journal_coden_Cambridge         0222

#------------------ SUBMISSION DETAILS --------------------------------------#

# Name and address of author for correspondence

_publ_contact_author_name        'Daniel J. Price'
_publ_contact_author_address     
;WESTChem,
Department of Chemistry,
University of Glasgow,
University Avenue,
Glasgow,
G12 8QQ,
UK
;
_publ_contact_author_email       d.price@chem.gla.ac.uk
_publ_contact_author_fax         +44(0)1413304888

#------------------ TITLE AND AUTHOR LIST------------------------------------#

_publ_section_title              
;Magnetism of topologically frustrated hybrid cobalt hydroxide materials
built from decorated brucite layers
;

loop_
_publ_author_name
_publ_author_address
'Tony D. Keene'
;WESTChem,
Department of Chemistry,
University of Glasgow,
University Avenue,
Glasgow,
G12 8QQ,
UK
;
'Daniel J. Price'
;WESTChem,
Department of Chemistry,
University of Glasgow,
University Avenue,
Glasgow,
G12 8QQ,
UK
;
'Mark E. Light'
;School of Chemistry,
University of Southampton
Highfield,
Southampton,
SO17 1BJ,
UK
;
'Michael B. Hursthouse'
;School of Chemistry,
University of Southampton
Highfield,
Southampton,
SO17 1BJ,
UK
;

# Attachment '- 3_DJP_DTr.cif'

#------------------ SECTION 1. GLOBAL INFORMATION ---------------------------#

##############################################################

data_k1
_database_code_depnum_ccdc_archive 'CCDC 219800'
#TrackingRef '- 3_DJP_DTr.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H47.88 Br1.96 Co28.18 K O69.65'
_chemical_formula_weight         3162.76

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Trigonal
_symmetry_space_group_name_H-M   'P 3 1 c'
_symmetry_space_group_name_Hall  'P 3 -2 c'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, z+1/2'
'x-y, -y, z+1/2'
'-x, -x+y, z+1/2'

_cell_length_a                   13.8140(2)
_cell_length_b                   13.8140(2)
_cell_length_c                   19.9012(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     3288.88(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    15823
_cell_measurement_theta_min      2.95
_cell_measurement_theta_max      20.61

_exptl_crystal_description       'hexagonal plate'
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.001
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.194
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3051
_exptl_absorpt_coefficient_mu    8.272
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7894
_exptl_absorpt_correction_T_max  0.9918
_exptl_absorpt_process_details   'SORTAV (Blessing, 1997)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Nonius FR591 rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius Kappa CCD Area Detector'
_diffrn_measurement_method       '\f and \w scans to fill Ewald Sphere'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15832
_diffrn_reflns_av_R_equivalents  0.1217
_diffrn_reflns_av_sigmaI/netI    0.0530
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.95
_diffrn_reflns_theta_max         20.61
_reflns_number_total             2233
_reflns_number_gt                2160
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;DENZO (Otwinowski and Minor, 1997)
;
_computing_cell_refinement       
;DENZO (Otwinowski and Minor, 1997) and COLLECT (Hooft, 1998)
;
_computing_data_reduction        
;DENZO (Otwinowski and Minor, 1997) and COLLECT (Hooft, 1998)
;
_computing_structure_solution    
;SHELXS-97 (Sheldrick, 1997a) in WINGX (L.J. Farrugia, J. Appl. Cryst.,
1999, 32, 837-838
;
_computing_structure_refinement  
;SHELXS-97 (Sheldrick, 1997a) in WINGX (L.J. Farrugia, J. Appl. Cryst.,
1999, 32, 837-838
;
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0455P)^2^+28.5365P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.07(3)
_refine_ls_number_reflns         2233
_refine_ls_number_parameters     147
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0405
_refine_ls_wR_factor_ref         0.1003
_refine_ls_wR_factor_gt          0.0990
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
C1 C 0.7813(9) 0.5775(9) 0.1303(6) 0.0081(4) Uiso 1 1 d . . .
C2 C 0.8120(9) 0.6448(9) 0.1964(5) 0.0081(4) Uiso 1 1 d . . .
C3 C 1.1874(9) 0.8374(9) 0.1348(5) 0.0081(4) Uiso 1 1 d . . .
C4 C 1.2186(9) 0.7949(9) 0.2001(5) 0.0081(4) Uiso 1 1 d . . .
O1 O 0.8567(6) 0.5655(6) 0.1038(3) 0.0081(4) Uiso 1 1 d . . .
O2 O 0.9100(6) 0.6851(6) 0.2194(4) 0.0081(4) Uiso 1 1 d . . .
O3 O 1.0871(6) 0.7781(6) 0.1136(4) 0.0081(4) Uiso 1 1 d . . .
O4 O 1.1456(6) 0.7051(6) 0.2237(3) 0.0081(4) Uiso 1 1 d . . .
O5 O 0.7361(6) 0.6581(6) 0.2234(4) 0.0081(4) Uiso 1 1 d . . .
O6 O 0.6849(6) 0.5413(6) 0.1073(4) 0.0081(4) Uiso 1 1 d . . .
O7 O 1.2588(6) 0.9252(6) 0.1096(4) 0.0081(4) Uiso 1 1 d . . .
O8 O 1.3153(6) 0.8562(6) 0.2221(3) 0.0081(4) Uiso 1 1 d . . .
O9 O 0.9326(6) 0.4853(6) 0.2252(4) 0.0081(4) Uiso 1 1 d . . .
H9 H 0.8514 0.4448 0.2134 0.010 Uiso 1 1 calc R . .
O10 O 1.0581(6) 0.6363(6) 0.3538(4) 0.0081(4) Uiso 1 1 d . . .
H10 H 1.0933 0.6765 0.3110 0.010 Uiso 1 1 calc R . .
O11 O 0.7857(6) 0.4726(6) 0.3556(4) 0.0081(4) Uiso 1 1 d . . .
H11 H 0.7462 0.4684 0.3127 0.010 Uiso 1 1 calc R . .
O12 O 0.8412(6) 0.7388(6) -0.1392(4) 0.0081(4) Uiso 1 1 d . . .
H12 H 0.8390 0.7388 -0.1894 0.010 Uiso 0.940(2) 1 calc PR A 1
H12A H 0.8338 0.6985 -0.1823 0.010 Uiso 0.060(2) 1 calc PR A 2
O13 O 0.8293(6) 0.5965(6) -0.0354(4) 0.0081(4) Uiso 1 1 d . . .
H13 H 0.8322 0.5966 0.0148 0.010 Uiso 1 1 calc R A .
O14 O 1.0894(6) 0.7046(6) -0.0246(4) 0.0081(4) Uiso 1 1 d . . .
H14 H 1.0937 0.7442 0.0183 0.010 Uiso 1 1 calc R A .
O15 O 1.1971(6) 0.5447(6) -0.0290(4) 0.0081(4) Uiso 1 1 d . . .
H15 H 1.2327 0.5405 0.0139 0.010 Uiso 1 1 calc R A .
O16 O 1.1053(6) 0.8384(6) -0.1354(4) 0.0081(4) Uiso 1 1 d . . .
H16 H 1.1059 0.8389 -0.1856 0.010 Uiso 0.940(2) 1 calc PR A 1
H16A H 1.1012 0.7997 -0.1786 0.010 Uiso 0.060(2) 1 calc PR A 2
O17 O 0.9474(6) 0.3629(6) 0.3560(4) 0.0081(4) Uiso 1 1 d . . .
H17 H 0.9535 0.3276 0.3135 0.010 Uiso 1 1 calc R . .
O18 O 0.9844(6) 0.8613(6) -0.0320(4) 0.0081(4) Uiso 1 1 d . . .
H18 H 0.9850 0.8609 0.0182 0.010 Uiso 0.940(2) 1 calc PR A 1
H18A H 0.9803 0.8229 0.0115 0.010 Uiso 0.06 1 d P A 2
O19 O 0.7147(6) 0.7521(6) -0.0324(4) 0.0081(4) Uiso 1 1 d . . .
H19 H 0.7144 0.7532 0.0178 0.010 Uiso 0.940(2) 1 calc PR A 1
H19A H 0.6769 0.7201 0.0115 0.010 Uiso 0.060(2) 1 calc PR A 2
O20 O 0.6812(6) 0.4766(6) -0.1373(4) 0.0081(4) Uiso 1 1 d . . .
H20 H 0.6806 0.4788 -0.1875 0.010 Uiso 1 1 calc R A .
O21 O 0.9193(6) 0.4281(6) -0.0223(4) 0.0081(4) Uiso 1 1 d . . .
H21 H 0.8784 0.3937 0.0204 0.010 Uiso 1 1 calc R A .
O22 O 0.6667 0.3333 -0.0368(6) 0.0081(4) Uiso 1 3 d S . .
H22 H 0.6667 0.3333 0.0134 0.010 Uiso 1 3 calc SR A .
O23 O 1.0664(6) 0.5490(6) 0.1045(4) 0.0081(4) Uiso 1 1 d . . .
H23 H 1.1477 0.5895 0.1162 0.010 Uiso 1 1 calc R A .
Co1 Co 0.99855(11) 0.62479(12) 0.16417(8) 0.0065(4) Uiso 1 1 d . . .
Co2 Co 0.59175(12) 0.59007(12) 0.16451(8) 0.0052(4) Uiso 1 1 d . . .
Co3 Co 0.93210(11) 0.49046(12) 0.32754(8) 0.0052(3) Uiso 1 1 d . . .
Co4 Co 0.96573(12) 0.71692(12) -0.08601(7) 0.0061(4) Uiso 1 1 d . . .
Co5 Co 0.77177(11) 0.59495(11) 0.41536(7) 0.0046(4) Uiso 1 1 d . . .
Co6 Co 0.6667 0.3333 0.41371(15) 0.0054(6) Uiso 1 3 d S . .
Co7 Co 1.06378(12) 0.55619(11) 0.00188(8) 0.0052(3) Uiso 1 1 d . A .
Co9 Co 0.70128(12) 0.61410(11) -0.08159(7) 0.0054(4) Uiso 1 1 d . . .
Co10 Co 0.80871(12) 0.45704(11) -0.08531(7) 0.0047(4) Uiso 1 1 d . . .
Co8 Co 0.85450(13) 0.87381(13) -0.08385(9) 0.0092(5) Uiso 0.940(2) 1 d P . 1
Br3 Br 1.0000 1.0000 -0.1816(10) 0.049(8) Uiso 0.194(14) 3 d SPD . 1
Co8A Co 0.8673(19) 0.8816(19) -0.0031(12) 0.0052(3) Uiso 0.060(2) 1 d P . 2
O27 O 0.8699(19) 0.8837(19) 0.0949(12) 0.0081(4) Uiso 0.060(2) 1 calc PR A 2
Co8B Co 0.8719(19) 0.8839(19) -0.1704(12) 0.0052(3) Uiso 0.060(2) 1 d P . 2
O28 O 0.8747(19) 0.8870(19) -0.2684(12) 0.0081(4) Uiso 0.060(2) 1 calc PR A 2
O24 O 1.0000 1.0000 -0.1380(14) 0.0081(4) Uiso 0.41(2) 3 d SPD . .
O26 O 0.927(3) 0.874(2) 0.1109(15) 0.032(7) Uiso 0.3134(7) 1 d P . .
O25 O 0.933(2) 0.860(2) -0.2675(13) 0.026(7) Uiso 0.3134(7) 1 d P . .
Br1 Br 0.3333 0.6667 0.71540(12) 0.0101(10) Uiso 0.869(10) 3 d SP . .
Br2 Br 0.3333 0.6667 0.10835(11) 0.0081(10) Uiso 0.890(9) 3 d SP . .
K1 K 0.3333 0.6667 0.2615(2) 0.0102(10) Uiso 1 3 d S . .

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C1 O1 1.251(13) . ?
C1 O6 1.252(13) . ?
C1 C2 1.542(16) . ?
C2 O2 1.264(13) . ?
C2 O5 1.270(13) . ?
C3 O7 1.224(13) . ?
C3 O3 1.278(13) . ?
C3 C4 1.572(15) . ?
C4 O4 1.236(13) . ?
C4 O8 1.249(13) . ?
C4 K1 3.155(11) 1_655 ?
O1 Co1 2.086(7) . ?
O2 Co1 2.101(7) . ?
O3 Co1 2.099(8) . ?
O4 Co1 2.123(7) . ?
O4 K1 2.992(7) 1_655 ?
O5 Co2 2.088(7) . ?
O6 Co2 2.066(7) . ?
O7 Co2 2.112(7) 2_765 ?
O8 Co2 2.106(7) 2_765 ?
O8 K1 2.861(7) 1_655 ?
O9 Co3 2.038(8) . ?
O9 Co1 2.065(8) . ?
O9 Co2 2.093(7) 3_665 ?
O9 H9 1.0000 . ?
O10 Co3 1.964(7) . ?
O10 Co10 2.139(7) 6_765 ?
O10 Co4 2.140(7) 6_765 ?
O10 H10 1.0000 . ?
O11 Co3 1.991(7) . ?
O11 Co6 2.140(7) . ?
O11 Co5 2.152(7) . ?
O11 H11 1.0000 . ?
O12 Co8B 1.93(2) . ?
O12 Co8 2.093(7) . ?
O12 Co9 2.165(7) . ?
O12 Co4 2.166(7) . ?
O12 H12 1.0000 . ?
O12 H12A 1.0000 . ?
O13 Co4 2.049(7) . ?
O13 Co10 2.058(7) . ?
O13 Co9 2.113(7) . ?
O13 H13 1.0000 . ?
O14 Co7 1.970(7) . ?
O14 Co5 2.156(7) 6_764 ?
O14 Co4 2.175(7) . ?
O14 H14 1.0000 . ?
O15 Co7 2.022(8) . ?
O15 Co5 2.118(7) 5_664 ?
O15 Co6 2.123(7) 4_654 ?
O15 H15 1.0000 . ?
O16 Co4 2.065(7) . ?
O16 Co5 2.074(7) 6_764 ?
O16 Co8 2.105(7) 2_765 ?
O16 Co8B 2.12(2) 2_765 ?
O16 H16 1.0000 . ?
O16 H16A 1.0000 . ?
O17 Co3 1.960(8) . ?
O17 Co5 2.148(7) 3_665 ?
O17 Co9 2.181(7) 5_665 ?
O17 H17 1.0000 . ?
O18 Co8A 1.87(2) . ?
O18 Co8A 1.88(2) 2_765 ?
O18 Co8 2.095(7) 2_765 ?
O18 Co8 2.151(7) . ?
O18 Co4 2.164(7) . ?
O18 H18 1.0000 . ?
O18 H18A 1.0017 . ?
O19 Co8A 2.05(2) . ?
O19 Co9 2.067(7) . ?
O19 Co5 2.083(7) 4_554 ?
O19 Co8 2.087(7) . ?
O19 H19 1.0000 . ?
O19 H19A 1.0000 . ?
O20 Co9 2.094(7) . ?
O20 Co10 2.097(8) 2_655 ?
O20 Co10 2.172(7) . ?
O20 K1 2.760(8) 4_554 ?
O20 H20 1.0000 . ?
O21 Co7 1.954(7) . ?
O21 Co9 2.106(7) 3_665 ?
O21 Co10 2.162(7) . ?
O21 H21 1.0000 . ?
O22 Co10 2.085(6) 3_665 ?
O22 Co10 2.085(6) . ?
O22 Co10 2.085(6) 2_655 ?
O22 H22 1.0000 . ?
O23 Co7 2.046(8) . ?
O23 Co2 2.065(7) 3_665 ?
O23 Co1 2.090(8) . ?
O23 H23 1.0000 . ?
Co1 Co2 2.990(2) 3_665 ?
Co2 O23 2.065(7) 2_655 ?
Co2 O9 2.093(7) 2_655 ?
Co2 O8 2.106(7) 3_675 ?
Co2 O7 2.112(7) 3_675 ?
Co2 Co1 2.990(2) 2_655 ?
Co4 O10 2.140(7) 6_764 ?
Co5 O16 2.074(7) 6_765 ?
Co5 O19 2.083(7) 4 ?
Co5 O15 2.118(7) 5_565 ?
Co5 O17 2.148(7) 2_655 ?
Co5 O14 2.156(7) 6_765 ?
Co6 O15 2.124(7) 6_765 ?
Co6 O15 2.124(7) 4_545 ?
Co6 O15 2.124(7) 5_565 ?
Co6 O11 2.140(7) 3_665 ?
Co6 O11 2.140(7) 2_655 ?
Co9 O21 2.106(7) 2_655 ?
Co9 O17 2.181(7) 5_564 ?
Co10 O20 2.097(8) 3_665 ?
Co10 O10 2.139(7) 6_764 ?
Co10 K1 3.565(4) 4_554 ?
Co8 O18 2.095(7) 3_675 ?
Co8 O16 2.105(7) 3_675 ?
Co8 O24 2.176(14) . ?
Co8 Br3 2.713(14) . ?
Br3 O24 0.868(17) . ?
Br3 Co8 2.713(14) 3_675 ?
Br3 Co8 2.713(14) 2_765 ?
Co8A O18 1.88(2) 3_675 ?
O27 O26 0.92(4) . ?
Co8B O24 1.81(2) . ?
Co8B O16 2.12(2) 3_675 ?
Co8B Co8B 2.93(4) 2_765 ?
Co8B Co8B 2.93(4) 3_675 ?
O28 O25 1.04(3) . ?
O24 Co8B 1.81(2) 3_675 ?
O24 Co8B 1.81(2) 2_765 ?
O24 Co8 2.176(14) 3_675 ?
O24 Co8 2.176(14) 2_765 ?
Br2 K1 3.048(5) . ?
K1 O20 2.760(8) 6_665 ?
K1 O20 2.760(8) 5_565 ?
K1 O20 2.760(8) 4 ?
K1 O8 2.861(7) 1_455 ?
K1 O8 2.861(7) 2_655 ?
K1 O8 2.861(7) 3_675 ?
K1 O4 2.992(7) 1_455 ?
K1 O4 2.992(7) 3_675 ?
K1 O4 2.992(7) 2_655 ?
K1 C4 3.155(11) 1_455 ?
K1 C4 3.155(11) 2_655 ?

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 C1 O6 125.6(10) . . ?
O1 C1 C2 116.4(9) . . ?
O6 C1 C2 118.0(9) . . ?
O2 C2 O5 124.2(10) . . ?
O2 C2 C1 119.0(9) . . ?
O5 C2 C1 116.7(9) . . ?
O7 C3 O3 125.3(10) . . ?
O7 C3 C4 118.2(9) . . ?
O3 C3 C4 116.5(9) . . ?
O4 C4 O8 127.3(10) . . ?
O4 C4 C3 116.8(9) . . ?
O8 C4 C3 115.9(9) . . ?
O4 C4 K1 71.1(6) . 1_655 ?
O8 C4 K1 65.0(6) . 1_655 ?
C3 C4 K1 147.0(7) . 1_655 ?
C1 O1 Co1 112.6(7) . . ?
C2 O2 Co1 110.1(6) . . ?
C3 O3 Co1 112.7(6) . . ?
C4 O4 Co1 113.6(7) . . ?
C4 O4 K1 85.9(6) . 1_655 ?
Co1 O4 K1 137.4(3) . 1_655 ?
C2 O5 Co2 111.7(7) . . ?
C1 O6 Co2 112.3(7) . . ?
C3 O7 Co2 112.9(7) . 2_765 ?
C4 O8 Co2 113.5(7) . 2_765 ?
C4 O8 K1 91.7(6) . 1_655 ?
Co2 O8 K1 136.6(3) 2_765 1_655 ?
Co3 O9 Co1 124.2(4) . . ?
Co3 O9 Co2 127.2(4) . 3_665 ?
Co1 O9 Co2 91.9(3) . 3_665 ?
Co3 O9 H9 103.4 . . ?
Co1 O9 H9 103.4 . . ?
Co2 O9 H9 103.4 3_665 . ?
Co3 O10 Co10 121.1(3) . 6_765 ?
Co3 O10 Co4 121.6(4) . 6_765 ?
Co10 O10 Co4 94.1(3) 6_765 6_765 ?
Co3 O10 H10 106.1 . . ?
Co10 O10 H10 106.1 6_765 . ?
Co4 O10 H10 106.1 6_765 . ?
Co3 O11 Co6 122.6(4) . . ?
Co3 O11 Co5 122.8(4) . . ?
Co6 O11 Co5 94.4(3) . . ?
Co3 O11 H11 104.9 . . ?
Co6 O11 H11 104.9 . . ?
Co5 O11 H11 104.9 . . ?
Co8B O12 Co8 50.9(7) . . ?
Co8B O12 Co9 129.9(8) . . ?
Co8 O12 Co9 94.4(3) . . ?
Co8B O12 Co4 121.6(8) . . ?
Co8 O12 Co4 98.4(3) . . ?
Co9 O12 Co4 94.9(3) . . ?
Co8B O12 H12 70.6 . . ?
Co8 O12 H12 121.0 . . ?
Co9 O12 H12 121.0 . . ?
Co4 O12 H12 121.0 . . ?
Co8B O12 H12A 102.1 . . ?
Co8 O12 H12A 152.4 . . ?
Co9 O12 H12A 102.1 . . ?
Co4 O12 H12A 102.1 . . ?
Co4 O13 Co10 99.4(3) . . ?
Co4 O13 Co9 100.1(3) . . ?
Co10 O13 Co9 99.5(3) . . ?
Co4 O13 H13 118.1 . . ?
Co10 O13 H13 118.1 . . ?
Co9 O13 H13 118.1 . . ?
Co7 O14 Co5 124.6(4) . 6_764 ?
Co7 O14 Co4 119.5(4) . . ?
Co5 O14 Co4 93.7(3) 6_764 . ?
Co7 O14 H14 105.7 . . ?
Co5 O14 H14 105.7 6_764 . ?
Co4 O14 H14 105.7 . . ?
Co7 O15 Co5 121.3(4) . 5_664 ?
Co7 O15 Co6 125.6(4) . 4_654 ?
Co5 O15 Co6 95.9(3) 5_664 4_654 ?
Co7 O15 H15 103.8 . . ?
Co5 O15 H15 103.8 5_664 . ?
Co6 O15 H15 103.8 4_654 . ?
Co4 O16 Co5 99.5(3) . 6_764 ?
Co4 O16 Co8 99.4(3) . 2_765 ?
Co5 O16 Co8 96.9(3) 6_764 2_765 ?
Co4 O16 Co8B 122.1(7) . 2_765 ?
Co5 O16 Co8B 126.7(7) 6_764 2_765 ?
Co8 O16 Co8B 48.6(7) 2_765 2_765 ?
Co4 O16 H16 118.9 . . ?
Co5 O16 H16 118.9 6_764 . ?
Co8 O16 H16 118.9 2_765 . ?
Co8B O16 H16 70.5 2_765 . ?
Co4 O16 H16A 101.3 . . ?
Co5 O16 H16A 101.3 6_764 . ?
Co8 O16 H16A 149.6 2_765 . ?
Co8B O16 H16A 101.3 2_765 . ?
Co3 O17 Co5 122.6(4) . 3_665 ?
Co3 O17 Co9 121.3(3) . 5_665 ?
Co5 O17 Co9 94.5(3) 3_665 5_665 ?
Co3 O17 H17 105.6 . . ?
Co5 O17 H17 105.6 3_665 . ?
Co9 O17 H17 105.6 5_665 . ?
Co8A O18 Co8A 107.4(14) . 2_765 ?
Co8A O18 Co8 124.9(8) . 2_765 ?
Co8A O18 Co8 47.6(7) 2_765 2_765 ?
Co8A O18 Co8 46.7(8) . . ?
Co8A O18 Co8 123.6(8) 2_765 . ?
Co8 O18 Co8 100.9(3) 2_765 . ?
Co8A O18 Co4 125.4(8) . . ?
Co8A O18 Co4 127.2(8) 2_765 . ?
Co8 O18 Co4 96.6(3) 2_765 . ?
Co8 O18 Co4 96.7(3) . . ?
Co8A O18 H18 72.7 . . ?
Co8A O18 H18 72.0 2_765 . ?
Co8 O18 H18 119.3 2_765 . ?
Co8 O18 H18 119.3 . . ?
Co4 O18 H18 119.3 . . ?
Co8A O18 H18A 89.4 . . ?
Co8A O18 H18A 89.3 2_765 . ?
Co8 O18 H18A 128.7 2_765 . ?
Co8 O18 H18A 128.9 . . ?
Co4 O18 H18A 89.6 . . ?
Co8A O19 Co9 121.2(8) . . ?
Co8A O19 Co5 124.4(8) . 4_554 ?
Co9 O19 Co5 100.0(3) . 4_554 ?
Co8A O19 Co8 45.9(7) . . ?
Co9 O19 Co8 97.5(3) . . ?
Co5 O19 Co8 97.2(3) 4_554 . ?
Co8A O19 H19 73.3 . . ?
Co9 O19 H19 119.2 . . ?
Co5 O19 H19 119.2 4_554 . ?
Co8 O19 H19 119.2 . . ?
Co8A O19 H19A 102.7 . . ?
Co9 O19 H19A 102.7 . . ?
Co5 O19 H19A 102.7 4_554 . ?
Co8 O19 H19A 148.6 . . ?
Co9 O20 Co10 98.0(3) . 2_655 ?
Co9 O20 Co10 96.5(3) . . ?
Co10 O20 Co10 97.2(3) 2_655 . ?
Co9 O20 K1 164.9(4) . 4_554 ?
Co10 O20 K1 93.4(3) 2_655 4_554 ?
Co10 O20 K1 91.8(2) . 4_554 ?
Co9 O20 H20 120.0 . . ?
Co10 O20 H20 120.0 2_655 . ?
Co10 O20 H20 120.0 . . ?
K1 O20 H20 45.1 4_554 . ?
Co7 O21 Co9 119.8(4) . 3_665 ?
Co7 O21 Co10 118.2(4) . . ?
Co9 O21 Co10 95.6(3) 3_665 . ?
Co7 O21 H21 107.4 . . ?
Co9 O21 H21 107.4 3_665 . ?
Co10 O21 H21 107.4 . . ?
Co10 O22 Co10 100.3(4) 3_665 . ?
Co10 O22 Co10 100.3(4) 3_665 2_655 ?
Co10 O22 Co10 100.3(4) . 2_655 ?
Co10 O22 H22 117.6 3_665 . ?
Co10 O22 H22 117.6 . . ?
Co10 O22 H22 117.6 2_655 . ?
Co7 O23 Co2 127.8(4) . 3_665 ?
Co7 O23 Co1 121.3(4) . . ?
Co2 O23 Co1 92.1(3) 3_665 . ?
Co7 O23 H23 104.3 . . ?
Co2 O23 H23 104.3 3_665 . ?
Co1 O23 H23 104.3 . . ?
O9 Co1 O1 94.8(3) . . ?
O9 Co1 O23 88.0(3) . . ?
O1 Co1 O23 92.5(3) . . ?
O9 Co1 O3 170.6(3) . . ?
O1 Co1 O3 94.5(3) . . ?
O23 Co1 O3 93.0(3) . . ?
O9 Co1 O2 89.4(3) . . ?
O1 Co1 O2 80.7(3) . . ?
O23 Co1 O2 172.6(3) . . ?
O3 Co1 O2 90.7(3) . . ?
O9 Co1 O4 91.1(3) . . ?
O1 Co1 O4 172.9(3) . . ?
O23 Co1 O4 91.5(3) . . ?
O3 Co1 O4 79.5(3) . . ?
O2 Co1 O4 95.5(3) . . ?
O9 Co1 Co2 44.4(2) . 3_665 ?
O1 Co1 Co2 94.5(2) . 3_665 ?
O23 Co1 Co2 43.6(2) . 3_665 ?
O3 Co1 Co2 136.0(2) . 3_665 ?
O2 Co1 Co2 133.3(2) . 3_665 ?
O4 Co1 Co2 92.5(2) . 3_665 ?
O23 Co2 O6 96.4(3) 2_655 . ?
O23 Co2 O5 177.3(3) 2_655 . ?
O6 Co2 O5 81.1(3) . . ?
O23 Co2 O9 88.0(3) 2_655 2_655 ?
O6 Co2 O9 96.7(3) . 2_655 ?
O5 Co2 O9 91.2(3) . 2_655 ?
O23 Co2 O8 95.2(3) 2_655 3_675 ?
O6 Co2 O8 163.2(3) . 3_675 ?
O5 Co2 O8 87.4(3) . 3_675 ?
O9 Co2 O8 95.8(3) 2_655 3_675 ?
O23 Co2 O7 93.3(3) 2_655 3_675 ?
O6 Co2 O7 87.8(3) . 3_675 ?
O5 Co2 O7 87.8(3) . 3_675 ?
O9 Co2 O7 175.2(3) 2_655 3_675 ?
O8 Co2 O7 79.5(3) 3_675 3_675 ?
O23 Co2 Co1 44.3(2) 2_655 2_655 ?
O6 Co2 Co1 98.5(2) . 2_655 ?
O5 Co2 Co1 134.8(2) . 2_655 ?
O9 Co2 Co1 43.7(2) 2_655 2_655 ?
O8 Co2 Co1 98.3(2) 3_675 2_655 ?
O7 Co2 Co1 137.4(2) 3_675 2_655 ?
O17 Co3 O10 114.0(3) . . ?
O17 Co3 O11 111.6(3) . . ?
O10 Co3 O11 112.1(3) . . ?
O17 Co3 O9 104.6(3) . . ?
O10 Co3 O9 106.6(3) . . ?
O11 Co3 O9 107.3(3) . . ?
O13 Co4 O16 178.8(3) . . ?
O13 Co4 O10 83.2(3) . 6_764 ?
O16 Co4 O10 97.1(3) . 6_764 ?
O13 Co4 O18 98.1(3) . . ?
O16 Co4 O18 81.6(3) . . ?
O10 Co4 O18 175.3(3) 6_764 . ?
O13 Co4 O12 83.2(3) . . ?
O16 Co4 O12 98.0(3) . . ?
O10 Co4 O12 94.3(3) 6_764 . ?
O18 Co4 O12 81.4(3) . . ?
O13 Co4 O14 95.7(3) . . ?
O16 Co4 O14 83.1(3) . . ?
O10 Co4 O14 91.1(3) 6_764 . ?
O18 Co4 O14 93.2(3) . . ?
O12 Co4 O14 174.3(3) . . ?
O16 Co5 O19 83.3(3) 6_765 4 ?
O16 Co5 O15 177.0(3) 6_765 5_565 ?
O19 Co5 O15 96.4(3) 4 5_565 ?
O16 Co5 O17 94.4(3) 6_765 2_655 ?
O19 Co5 O17 82.8(3) 4 2_655 ?
O15 Co5 O17 88.5(3) 5_565 2_655 ?
O16 Co5 O11 95.7(3) 6_765 . ?
O19 Co5 O11 176.0(3) 4 . ?
O15 Co5 O11 84.7(3) 5_565 . ?
O17 Co5 O11 93.3(3) 2_655 . ?
O16 Co5 O14 83.4(3) 6_765 6_765 ?
O19 Co5 O14 94.6(3) 4 6_765 ?
O15 Co5 O14 93.7(3) 5_565 6_765 ?
O17 Co5 O14 176.8(3) 2_655 6_765 ?
O11 Co5 O14 89.1(3) . 6_765 ?
O15 Co6 O15 93.8(3) 6_765 4_545 ?
O15 Co6 O15 93.8(3) 6_765 5_565 ?
O15 Co6 O15 93.8(3) 4_545 5_565 ?
O15 Co6 O11 84.9(3) 6_765 3_665 ?
O15 Co6 O11 87.7(3) 4_545 3_665 ?
O15 Co6 O11 178.1(3) 5_565 3_665 ?
O15 Co6 O11 87.7(3) 6_765 . ?
O15 Co6 O11 178.1(3) 4_545 . ?
O15 Co6 O11 84.9(3) 5_565 . ?
O11 Co6 O11 93.6(3) 3_665 . ?
O15 Co6 O11 178.1(3) 6_765 2_655 ?
O15 Co6 O11 84.9(3) 4_545 2_655 ?
O15 Co6 O11 87.7(3) 5_565 2_655 ?
O11 Co6 O11 93.6(3) 3_665 2_655 ?
O11 Co6 O11 93.6(3) . 2_655 ?
O21 Co7 O14 116.6(3) . . ?
O21 Co7 O15 114.4(3) . . ?
O14 Co7 O15 107.7(3) . . ?
O21 Co7 O23 103.7(3) . . ?
O14 Co7 O23 108.6(3) . . ?
O15 Co7 O23 105.1(3) . . ?
O19 Co9 O20 175.6(3) . . ?
O19 Co9 O21 97.3(3) . 2_655 ?
O20 Co9 O21 83.7(3) . 2_655 ?
O19 Co9 O13 101.9(3) . . ?
O20 Co9 O13 82.2(3) . . ?
O21 Co9 O13 94.9(3) 2_655 . ?
O19 Co9 O12 83.3(3) . . ?
O20 Co9 O12 95.9(3) . . ?
O21 Co9 O12 176.6(3) 2_655 . ?
O13 Co9 O12 81.7(3) . . ?
O19 Co9 O17 82.4(3) . 5_564 ?
O20 Co9 O17 93.4(3) . 5_564 ?
O21 Co9 O17 92.6(3) 2_655 5_564 ?
O13 Co9 O17 170.8(3) . 5_564 ?
O12 Co9 O17 90.8(3) . 5_564 ?
O13 Co10 O22 100.2(3) . . ?
O13 Co10 O20 177.4(3) . 3_665 ?
O22 Co10 O20 82.2(3) . 3_665 ?
O13 Co10 O10 83.0(3) . 6_764 ?
O22 Co10 O10 172.8(4) . 6_764 ?
O20 Co10 O10 94.8(3) 3_665 6_764 ?
O13 Co10 O21 96.5(3) . . ?
O22 Co10 O21 92.4(3) . . ?
O20 Co10 O21 82.3(3) 3_665 . ?
O10 Co10 O21 93.6(3) 6_764 . ?
O13 Co10 O20 81.6(3) . . ?
O22 Co10 O20 80.4(3) . . ?
O20 Co10 O20 99.8(4) 3_665 . ?
O10 Co10 O20 93.8(3) 6_764 . ?
O21 Co10 O20 172.1(3) . . ?
O13 Co10 K1 130.3(2) . 4_554 ?
O22 Co10 K1 86.3(3) . 4_554 ?
O20 Co10 K1 50.6(2) 3_665 4_554 ?
O10 Co10 K1 86.7(2) 6_764 4_554 ?
O21 Co10 K1 132.6(2) . 4_554 ?
O20 Co10 K1 50.7(2) . 4_554 ?
O19 Co8 O12 84.6(3) . . ?
O19 Co8 O18 99.0(3) . 3_675 ?
O12 Co8 O18 176.4(3) . 3_675 ?
O19 Co8 O16 82.5(3) . 3_675 ?
O12 Co8 O16 98.3(3) . 3_675 ?
O18 Co8 O16 82.3(3) 3_675 3_675 ?
O19 Co8 O18 100.0(3) . . ?
O12 Co8 O18 83.4(3) . . ?
O18 Co8 O18 95.8(4) 3_675 . ?
O16 Co8 O18 177.1(3) 3_675 . ?
O19 Co8 O24 179.7(6) . . ?
O12 Co8 O24 95.0(5) . . ?
O18 Co8 O24 81.4(5) 3_675 . ?
O16 Co8 O24 97.4(5) 3_675 . ?
O18 Co8 O24 80.1(5) . . ?
O19 Co8 Br3 163.6(4) . . ?
O12 Co8 Br3 84.4(3) . . ?
O18 Co8 Br3 92.1(3) 3_675 . ?
O16 Co8 Br3 87.0(3) 3_675 . ?
O18 Co8 Br3 90.9(3) . . ?
O24 Co8 Br3 16.1(4) . . ?
Co8 Br3 Co8 74.3(5) 3_675 2_765 ?
Co8 Br3 Co8 76.5(5) ? . ?
Co8 Br3 Co8 74.3(5) 3_675 . ?
Co8 Br3 Co8 74.3(5) 2_765 . ?
O18 Co8A O18 114.5(13) . 3_675 ?
O18 Co8A O19 111.8(12) . . ?
O18 Co8A O19 107.8(12) 3_675 . ?
O24 Co8B O12 114.5(13) . . ?
O24 Co8B O16 109.8(12) . 3_675 ?
O12 Co8B O16 103.3(11) . 3_675 ?
O24 Co8B Co8B 36.0(6) . 2_765 ?
O12 Co8B Co8B 96.4(13) . 2_765 ?
O16 Co8B Co8B 145.8(11) 3_675 2_765 ?
O24 Co8B Co8B 36.0(6) . 3_675 ?
O12 Co8B Co8B 150.5(11) . 3_675 ?
O16 Co8B Co8B 91.1(12) 3_675 3_675 ?
Co8B Co8B Co8B 60.000(1) 2_765 3_675 ?
Br3 O24 Co8B 69.1(11) . . ?
Br3 O24 Co8B 69.1(11) . 3_675 ?
Co8B O24 Co8B 108.0(12) . 3_675 ?
Br3 O24 Co8B 69.1(11) . 2_765 ?
Co8B O24 Co8B 108.0(12) . 2_765 ?
Co8B O24 Co8B 108.0(12) 3_675 2_765 ?
Br3 O24 Co8 119.7(6) . 3_675 ?
Co8B O24 Co8 127.5(8) . 3_675 ?
Co8B O24 Co8 50.6(8) 3_675 3_675 ?
Co8B O24 Co8 123.7(8) 2_765 3_675 ?
Br3 O24 Co8 119.7(6) . 2_765 ?
Co8B O24 Co8 123.7(8) . 2_765 ?
Co8B O24 Co8 127.5(8) 3_675 2_765 ?
Co8B O24 Co8 50.6(8) 2_765 2_765 ?
Co8 O24 Co8 97.6(8) 3_675 2_765 ?
Br3 O24 Co8 119.7(6) . . ?
Co8B O24 Co8 50.6(8) . . ?
Co8B O24 Co8 123.7(8) 3_675 . ?
Co8B O24 Co8 127.5(8) 2_765 . ?
Co8 O24 Co8 103.9(10) ? . ?
Co8 O24 Co8 97.6(8) 3_675 . ?
Co8 O24 Co8 97.6(8) 2_765 . ?
O20 K1 O20 72.6(3) 6_665 5_565 ?
O20 K1 O20 72.6(3) 6_665 4 ?
O20 K1 O20 72.6(3) 5_565 4 ?
O20 K1 O8 62.8(2) 6_665 1_455 ?
O20 K1 O8 122.5(2) 5_565 1_455 ?
O20 K1 O8 121.4(2) 4 1_455 ?
O20 K1 O8 121.4(2) 6_665 2_655 ?
O20 K1 O8 62.8(2) 5_565 2_655 ?
O20 K1 O8 122.5(2) 4 2_655 ?
O8 K1 O8 112.78(14) 1_455 2_655 ?
O20 K1 O8 122.5(2) 6_665 3_675 ?
O20 K1 O8 121.4(2) 5_565 3_675 ?
O20 K1 O8 62.8(2) 4 3_675 ?
O8 K1 O8 112.78(14) 1_455 3_675 ?
O8 K1 O8 112.78(14) 2_655 3_675 ?
O20 K1 O4 73.8(2) 6_665 1_455 ?
O20 K1 O4 90.4(2) 5_565 1_455 ?
O20 K1 O4 145.5(2) 4 1_455 ?
O8 K1 O4 44.7(2) 1_455 1_455 ?
O8 K1 O4 70.7(2) 2_655 1_455 ?
O8 K1 O4 146.7(3) 3_675 1_455 ?
O20 K1 O4 90.4(2) 6_665 3_675 ?
O20 K1 O4 145.5(2) 5_565 3_675 ?
O20 K1 O4 73.8(2) 4 3_675 ?
O8 K1 O4 70.7(2) 1_455 3_675 ?
O8 K1 O4 146.7(3) 2_655 3_675 ?
O8 K1 O4 44.7(2) 3_675 3_675 ?
O4 K1 O4 113.89(12) 1_455 3_675 ?
O20 K1 O4 145.5(2) 6_665 2_655 ?
O20 K1 O4 73.8(2) 5_565 2_655 ?
O20 K1 O4 90.4(2) 4 2_655 ?
O8 K1 O4 146.7(3) 1_455 2_655 ?
O8 K1 O4 44.7(2) 2_655 2_655 ?
O8 K1 O4 70.7(2) 3_675 2_655 ?
O4 K1 O4 113.89(12) 1_455 2_655 ?
O4 K1 O4 113.89(12) 3_675 2_655 ?
O20 K1 Br2 136.88(17) 6_665 . ?
O20 K1 Br2 136.88(17) 5_565 . ?
O20 K1 Br2 136.88(17) 4 . ?
O8 K1 Br2 74.08(16) 1_455 . ?
O8 K1 Br2 74.08(16) 2_655 . ?
O8 K1 Br2 74.08(16) 3_675 . ?
O4 K1 Br2 75.43(15) 1_455 . ?
O4 K1 Br2 75.43(15) 3_675 . ?
O4 K1 Br2 75.43(15) 2_655 . ?
O20 K1 C4 72.7(2) 6_665 1_455 ?
O20 K1 C4 111.2(3) 5_565 1_455 ?
O20 K1 C4 141.7(3) 4 1_455 ?
O8 K1 C4 23.3(2) 1_455 1_455 ?
O8 K1 C4 89.5(2) 2_655 1_455 ?
O8 K1 C4 127.4(3) 3_675 1_455 ?
O4 K1 C4 23.0(2) 1_455 1_455 ?
O4 K1 C4 90.9(3) 3_675 1_455 ?
O4 K1 C4 127.8(3) 2_655 1_455 ?
Br2 K1 C4 67.2(2) . 1_455 ?
O20 K1 C4 141.7(3) 6_665 2_655 ?
O20 K1 C4 72.7(3) 5_565 2_655 ?
O20 K1 C4 111.2(3) 4 2_655 ?
O8 K1 C4 127.4(3) 1_455 2_655 ?
O8 K1 C4 23.3(2) 2_655 2_655 ?
O8 K1 C4 89.5(2) 3_675 2_655 ?
O4 K1 C4 90.9(3) 1_455 2_655 ?
O4 K1 C4 127.8(3) 3_675 2_655 ?
O4 K1 C4 23.0(2) 2_655 2_655 ?
Br2 K1 C4 67.2(2) . 2_655 ?
C4 K1 C4 105.9(2) 1_455 2_655 ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        20.61
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.919
_refine_diff_density_min         -0.729
_refine_diff_density_rms         0.146


##############################################################
data_1
_database_code_depnum_ccdc_archive 'CCDC 275122'
#TrackingRef '- 1_DJP_DT.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
Catena(octadecahydroxo-trioxalato-(\m -piperazine)-dodeca-
cobalt(II))
;
_chemical_name_common            
;Catena(octadecahydroxo-trioxalato-(mu -piperazine)-dodeca-
cobalt(ii))
;
_chemical_melting_point          ?
_chemical_formula_moiety         'C5 H14 Co6 N O15'
_chemical_formula_sum            'C5 H14 Co6 N O15'
_chemical_formula_weight         681.75

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'

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'P -3'
_symmetry_space_group_name_Hall  '-P 3'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'

_cell_length_a                   9.420(2)
_cell_length_b                   9.420(2)
_cell_length_c                   10.242(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     787.1(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    11764
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.877
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             666
_exptl_absorpt_coefficient_mu    6.259
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.614
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_process_details   'SORTAV (Blessing, 1997)'

_exptl_special_details           
;
PLEASE NOTE cell_measurement_fields are not relavent to area detector data,
the entire data set is used to refine the cell, which is indexed from all
observed reflections in a 10 degree phi range.
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Nonius FR591 rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius Kappa CCD Area Detector'
_diffrn_measurement_method       '\f and \w scans to fill Ewald Sphere'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3998
_diffrn_reflns_av_R_equivalents  0.2249
_diffrn_reflns_av_sigmaI/netI    0.1973
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.19
_diffrn_reflns_theta_max         27.54
_reflns_number_total             1180
_reflns_number_gt                567
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'DENZO (Otwinowski and Minor, 1997)'
_computing_cell_refinement       
'DENZO (Otwinowski and Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_data_reduction        
'DENZO (Otwinowski and Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_structure_solution    
;SHELXS-97 (Sheldrick, 1997a) in WINGX (L.J. Farrugia, J. Appl. Cryst.,
1999, 32, 837-838
;
_computing_structure_refinement  
;SHELXS-97 (Sheldrick, 1997a) in WINGX (L.J. Farrugia, J. Appl. Cryst.,
1999, 32, 837-838
;
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger. All hydrogen atoms were
fixed in calculated positions and refined in riding mode.
The C-C and C-N distances in the disordered piperazine molecule were
restrained to literature values.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1048P)^2^+15.3818P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1180
_refine_ls_number_parameters     50
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.2156
_refine_ls_R_factor_gt           0.1209
_refine_ls_wR_factor_ref         0.3334
_refine_ls_wR_factor_gt          0.2786
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.3358(2) 0.3348(2) 0.4962(2) 0.0279(7) Uani 1 1 d . . .
Co2 Co 0.6667 0.3333 0.5026(4) 0.0293(11) Uani 1 3 d S . .
Co3 Co 0.0000 0.0000 0.6625(4) 0.0245(10) Uani 1 3 d S . .
Co4 Co 0.3333 0.6667 1.0051(6) 0.086(2) Uani 1 3 d S . .
O1 O 0.2337(13) 0.1173(13) 0.6197(12) 0.033(3) Uiso 1 1 d . . .
H1 H 0.2942 0.1494 0.7024 0.040 Uiso 1 1 calc R . .
O2 O 0.2221(12) 0.4408(12) 0.5998(11) 0.029(3) Uiso 1 1 d . . .
H2 H 0.2242 0.4409 0.6955 0.035 Uiso 1 1 calc R . .
O3 O 0.5550(11) 0.4440(11) 0.6059(10) 0.022(2) Uiso 1 1 d . . .
H3 H 0.5523 0.4424 0.7016 0.027 Uiso 1 1 calc R . .
N1 N 0.0000 0.0000 0.8560(4) 0.093(12) Uiso 1 3 d SD . .
H4 H 0.0641 0.1100 0.8680 0.112 Uiso 0.3333 1 calc PR . .
C2A C 0.099(5) -0.051(7) 0.9321(5) 0.065(13) Uiso 0.3333 1 d PD . .
H5 H 0.1991 -0.0209 0.8848 0.078 Uiso 0.3333 1 calc PR . .
H6 H 0.0386 -0.1698 0.9400 0.078 Uiso 0.3333 1 calc PR . .
C2B C -0.142(3) -0.023(7) 0.9321(5) 0.065(13) Uiso 0.3333 1 d PD . .
H7 H -0.2190 -0.1397 0.9400 0.078 Uiso 0.3333 1 calc PR . .
H8 H -0.1964 0.0255 0.8848 0.078 Uiso 0.3333 1 calc PR . .
O4 O 0.354(2) 0.488(2) 0.8921(17) 0.082(4) Uiso 1 1 d . . .
O5 O 0.485(2) 0.354(2) 0.8866(17) 0.082(4) Uiso 1 1 d . . .
C1 C 0.457(3) 0.457(3) 0.9348(16) 0.082(4) Uiso 1 1 d D . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Co1 0.0183(12) 0.0178(12) 0.0476(15) 0.0002(10) 0.0001(10) 0.0090(10)
Co2 0.0229(14) 0.0229(14) 0.042(2) 0.000 0.000 0.0115(7)
Co3 0.0183(13) 0.0183(13) 0.037(2) 0.000 0.000 0.0091(6)
Co4 0.105(3) 0.105(3) 0.047(3) 0.000 0.000 0.0527(17)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O2 2.055(11) 5_556 ?
Co1 O2 2.083(11) . ?
Co1 O3 2.085(10) 4_666 ?
Co1 O3 2.112(10) . ?
Co1 O1 2.149(11) 6_556 ?
Co1 O1 2.180(11) . ?
Co2 O3 2.100(10) 3_665 ?
Co2 O3 2.100(10) 2_655 ?
Co2 O3 2.100(10) . ?
Co2 O2 2.120(10) 6_656 ?
Co2 O2 2.120(11) 5_556 ?
Co2 O2 2.120(10) 4_666 ?
Co3 O1 1.957(11) 3 ?
Co3 O1 1.957(11) 2 ?
Co3 O1 1.957(11) . ?
Co3 N1 1.982(6) . ?
Co4 O5 2.129(17) 5_567 ?
Co4 O5 2.129(18) 6_557 ?
Co4 O5 2.129(18) 4_667 ?
Co4 O4 2.132(17) 3_565 ?
Co4 O4 2.132(18) 2_665 ?
Co4 O4 2.132(17) . ?
O1 Co1 2.149(11) 5_556 ?
O1 H1 0.9800 . ?
O2 Co1 2.055(11) 6_556 ?
O2 Co2 2.120(10) 4_666 ?
O2 H2 0.9800 . ?
O3 Co1 2.085(10) 4_666 ?
O3 H3 0.9800 . ?
N1 C2B 1.467(5) . ?
N1 C2A 1.467(5) . ?
N1 H4 0.9100 . ?
C2A C2B 1.519(5) 4_557 ?
C2A H5 0.9700 . ?
C2A H6 0.9700 . ?
C2B C2A 1.519(5) 4_557 ?
C2B H7 0.9700 . ?
C2B H8 0.9700 . ?
O4 C1 1.23(3) . ?
O5 C1 1.22(3) . ?
O5 Co4 2.129(17) 4_667 ?
C1 C1 1.563(19) 4_667 ?

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
O2 Co1 O2 176.8(4) 5_556 . ?
O2 Co1 O3 99.4(4) 5_556 4_666 ?
O2 Co1 O3 83.8(4) . 4_666 ?
O2 Co1 O3 84.2(4) 5_556 . ?
O2 Co1 O3 96.2(4) . . ?
O3 Co1 O3 84.6(4) 4_666 . ?
O2 Co1 O1 96.4(4) 5_556 6_556 ?
O2 Co1 O1 83.3(4) . 6_556 ?
O3 Co1 O1 92.9(4) 4_666 6_556 ?
O3 Co1 O1 177.5(4) . 6_556 ?
O2 Co1 O1 83.2(4) 5_556 . ?
O2 Co1 O1 93.7(4) . . ?
O3 Co1 O1 174.5(4) 4_666 . ?
O3 Co1 O1 90.7(4) . . ?
O1 Co1 O1 91.7(6) 6_556 . ?
O3 Co2 O3 96.8(4) 3_665 2_655 ?
O3 Co2 O3 96.8(4) 3_665 . ?
O3 Co2 O3 96.8(4) 2_655 . ?
O3 Co2 O2 82.5(4) 3_665 6_656 ?
O3 Co2 O2 83.0(4) 2_655 6_656 ?
O3 Co2 O2 179.3(4) . 6_656 ?
O3 Co2 O2 179.3(4) 3_665 5_556 ?
O3 Co2 O2 82.5(4) 2_655 5_556 ?
O3 Co2 O2 83.0(4) . 5_556 ?
O2 Co2 O2 97.6(4) 6_656 5_556 ?
O3 Co2 O2 83.0(4) 3_665 4_666 ?
O3 Co2 O2 179.3(4) 2_655 4_666 ?
O3 Co2 O2 82.5(4) . 4_666 ?
O2 Co2 O2 97.6(4) 6_656 4_666 ?
O2 Co2 O2 97.6(4) 5_556 4_666 ?
O1 Co3 O1 115.1(3) 3 2 ?
O1 Co3 O1 115.1(3) 3 . ?
O1 Co3 O1 115.1(3) 2 . ?
O1 Co3 N1 102.9(4) 3 . ?
O1 Co3 N1 102.9(4) 2 . ?
O1 Co3 N1 102.9(4) . . ?
O5 Co4 O5 95.3(7) 5_567 6_557 ?
O5 Co4 O5 95.3(7) 5_567 4_667 ?
O5 Co4 O5 95.3(6) 6_557 4_667 ?
O5 Co4 O4 92.7(6) 5_567 3_565 ?
O5 Co4 O4 79.3(6) 6_557 3_565 ?
O5 Co4 O4 170.7(6) 4_667 3_565 ?
O5 Co4 O4 79.3(6) 5_567 2_665 ?
O5 Co4 O4 170.7(6) 6_557 2_665 ?
O5 Co4 O4 92.7(6) 4_667 2_665 ?
O4 Co4 O4 93.3(7) 3_565 2_665 ?
O5 Co4 O4 170.7(6) 5_567 . ?
O5 Co4 O4 92.7(6) 6_557 . ?
O5 Co4 O4 79.3(6) 4_667 . ?
O4 Co4 O4 93.3(7) 3_565 . ?
O4 Co4 O4 93.3(7) 2_665 . ?
Co3 O1 Co1 119.7(5) . 5_556 ?
Co3 O1 Co1 120.3(5) . . ?
Co1 O1 Co1 93.7(4) 5_556 . ?
Co3 O1 H1 107.3 . . ?
Co1 O1 H1 107.3 5_556 . ?
Co1 O1 H1 107.3 . . ?
Co1 O2 Co1 99.5(5) 6_556 . ?
Co1 O2 Co2 96.9(4) 6_556 4_666 ?
Co1 O2 Co2 96.6(4) . 4_666 ?
Co1 O2 H2 119.6 6_556 . ?
Co1 O2 H2 119.6 . . ?
Co2 O2 H2 119.6 4_666 . ?
Co1 O3 Co2 97.1(4) 4_666 . ?
Co1 O3 Co1 95.4(4) 4_666 . ?
Co2 O3 Co1 95.8(4) . . ?
Co1 O3 H3 120.8 4_666 . ?
Co2 O3 H3 120.8 . . ?
Co1 O3 H3 120.8 . . ?
C2B N1 C2A 110.5(5) . . ?
C2B N1 Co3 122.1(3) . . ?
C2A N1 Co3 122.1(3) . . ?
C2B N1 H4 97.7 . . ?
C2A N1 H4 97.7 . . ?
Co3 N1 H4 97.7 . . ?
N1 C2A C2B 113.7(6) . 4_557 ?
N1 C2A H5 108.8 . . ?
C2B C2A H5 108.8 4_557 . ?
N1 C2A H6 108.8 . . ?
C2B C2A H6 108.8 4_557 . ?
H5 C2A H6 107.7 . . ?
N1 C2B C2A 113.7(6) . 4_557 ?
N1 C2B H7 108.8 . . ?
C2A C2B H7 108.8 4_557 . ?
N1 C2B H8 108.8 . . ?
C2A C2B H8 108.8 4_557 . ?
H7 C2B H8 107.7 . . ?
C1 O4 Co4 113.1(14) . . ?
C1 O5 Co4 111.2(14) . 4_667 ?
O5 C1 O4 123.5(14) . . ?
O5 C1 C1 120(3) . 4_667 ?
O4 C1 C1 116(3) . 4_667 ?

_diffrn_measured_fraction_theta_max 0.970
_diffrn_reflns_theta_full        27.54
_diffrn_measured_fraction_theta_full 0.970
_refine_diff_density_max         2.322
_refine_diff_density_min         -1.217
_refine_diff_density_rms         0.309

# Attachment '- 2_DJP_DTr.cif'

#------------------ SECTION 1. GLOBAL INFORMATION ---------------------------#

##############################################################

data_na2
_database_code_depnum_ccdc_archive 'CCDC 275671'
#TrackingRef '- 2_DJP_DTr.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H48.27 Br2.16 Co28.30 Na O69.86'
_chemical_formula_weight         3173.75

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Trigonal
_symmetry_space_group_name_H-M   'P 3 1 c'
_symmetry_space_group_name_Hall  'P 3 -2c'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, z+1/2'
'x-y, -y, z+1/2'
'-x, -x+y, z+1/2'

_cell_length_a                   13.7854(4)
_cell_length_b                   13.7854(4)
_cell_length_c                   19.7548(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     3251.2(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6352
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      27.48

_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.242
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3060
_exptl_absorpt_coefficient_mu    8.465
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2823
_exptl_absorpt_correction_T_max  0.9201
_exptl_absorpt_process_details   'SORTAV (Blessing, 1997)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Nonius FR591 rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius Kappa CCD Area Detector'
_diffrn_measurement_method       '\f and \w scans to fill Ewald Sphere'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13734
_diffrn_reflns_av_R_equivalents  0.0889
_diffrn_reflns_av_sigmaI/netI    0.1042
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.96
_diffrn_reflns_theta_max         27.50
_reflns_number_total             4568
_reflns_number_gt                3261
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'DENZO (Otwinowski and Minor, 1997)'
_computing_cell_refinement       
'DENZO (Otwinowski and Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_data_reduction        
'DENZO (Otwinowski and Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_structure_solution    
;SHELXS-97 (Sheldrick, 1997a) in WINGX (L.J. Farrugia, J. Appl. Cryst.,
1999, 32, 837-838
;
_computing_structure_refinement  
;SHELXS-97 (Sheldrick, 1997a) in WINGX (L.J. Farrugia, J. Appl. Cryst.,
1999, 32, 837-838
;
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0592P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.07(3)
_refine_ls_number_reflns         4568
_refine_ls_number_parameters     193
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0896
_refine_ls_R_factor_gt           0.0556
_refine_ls_wR_factor_ref         0.1365
_refine_ls_wR_factor_gt          0.1221
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_restrained_S_all      0.994
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
C1 C 0.7827(9) 0.5796(9) 0.1304(6) 0.0172(5) Uiso 1 1 d . . .
C2 C 0.8109(9) 0.6464(9) 0.1967(6) 0.0172(5) Uiso 1 1 d . . .
C3 C 1.1879(9) 0.8386(9) 0.1351(6) 0.0172(5) Uiso 1 1 d . . .
C4 C 1.2183(9) 0.7948(9) 0.1993(6) 0.0172(5) Uiso 1 1 d . . .
O1 O 0.8574(6) 0.5685(6) 0.1022(4) 0.0172(5) Uiso 1 1 d . . .
O2 O 0.9093(6) 0.6846(6) 0.2196(4) 0.0172(5) Uiso 1 1 d . . .
O3 O 1.0876(6) 0.7778(6) 0.1135(4) 0.0172(5) Uiso 1 1 d . . .
O4 O 1.1453(6) 0.7048(6) 0.2234(4) 0.0172(5) Uiso 1 1 d . . .
O5 O 0.7353(6) 0.6589(6) 0.2236(4) 0.0172(5) Uiso 1 1 d . . .
O6 O 0.6850(6) 0.5422(6) 0.1062(4) 0.0172(5) Uiso 1 1 d . . .
O7 O 1.2616(6) 0.9247(6) 0.1088(4) 0.0172(5) Uiso 1 1 d . . .
O8 O 1.3157(6) 0.8541(6) 0.2220(4) 0.0172(5) Uiso 1 1 d . . .
O9 O 0.9332(6) 0.4856(6) 0.2247(4) 0.0153(4) Uiso 1 1 d . . .
H9 H 0.8535 0.4455 0.2128 0.018 Uiso 1 1 calc R . .
O10 O 1.0569(6) 0.6359(6) 0.3539(4) 0.0153(4) Uiso 1 1 d . . .
H10 H 1.0907 0.6748 0.3114 0.018 Uiso 1 1 calc R . .
O11 O 0.7847(6) 0.4727(6) 0.3571(4) 0.0153(4) Uiso 1 1 d . . .
H11 H 0.7454 0.4681 0.3148 0.018 Uiso 1 1 calc R . .
O12 O 0.8421(6) 0.7394(5) -0.1412(4) 0.0153(4) Uiso 1 1 d . . .
H12 H 0.8409 0.7401 -0.1908 0.018 Uiso 0.898(3) 1 calc PR A 1
H12A H 0.8359 0.7015 -0.1843 0.018 Uiso 0.102(3) 1 calc PR A 2
O13 O 0.8278(6) 0.5962(6) -0.0367(4) 0.0153(4) Uiso 1 1 d . . .
H13 H 0.8298 0.5960 0.0128 0.018 Uiso 1 1 calc R A .
O14 O 1.0890(6) 0.7054(6) -0.0244(4) 0.0153(4) Uiso 1 1 d . . .
H14 H 1.0928 0.7440 0.0180 0.018 Uiso 1 1 calc R A .
O15 O 1.1973(6) 0.5435(6) -0.0268(4) 0.0153(4) Uiso 1 1 d . . .
H15 H 1.2314 0.5390 0.0158 0.018 Uiso 1 1 calc R A .
O16 O 1.1058(6) 0.8378(6) -0.1366(4) 0.0153(4) Uiso 1 1 d . . .
H16 H 1.1070 0.8380 -0.1862 0.018 Uiso 0.898(3) 1 calc PR A 1
H16A H 1.1024 0.8008 -0.1797 0.018 Uiso 0.102(3) 1 calc PR A 2
O17 O 0.9466(6) 0.3632(6) 0.3550(4) 0.0153(4) Uiso 1 1 d . . .
H17 H 0.9516 0.3286 0.3128 0.018 Uiso 1 1 calc R . .
O18 O 0.9829(6) 0.8605(6) -0.0325(4) 0.0153(4) Uiso 1 1 d . . .
H18 H 0.9831 0.8599 0.0171 0.018 Uiso 0.898(3) 1 calc PR A 1
H18A H 0.9803 0.8229 0.0115 0.018 Uiso 0.10 1 d P A 2
O19 O 0.7135(6) 0.7506(6) -0.0323(4) 0.0153(4) Uiso 1 1 d . . .
H19 H 0.7134 0.7509 0.0173 0.018 Uiso 0.898(3) 1 calc PR A 1
H19A H 0.6772 0.7191 0.0112 0.018 Uiso 0.102(3) 1 calc PR A 2
O20 O 0.6811(6) 0.4732(6) -0.1403(4) 0.0153(4) Uiso 1 1 d . . .
H20 H 0.6804 0.4745 -0.1899 0.018 Uiso 1 1 calc R A .
O21 O 0.9192(6) 0.4291(6) -0.0240(4) 0.0153(4) Uiso 1 1 d . . .
H21 H 0.8786 0.3949 0.0180 0.018 Uiso 1 1 calc R A .
O22 O 0.6667 0.3333 -0.0370(6) 0.0153(4) Uiso 1 3 d S . .
H22 H 0.6667 0.3333 0.0126 0.018 Uiso 1 3 calc SR A .
O23 O 1.0653(6) 0.5512(6) 0.1053(4) 0.0153(4) Uiso 1 1 d . . .
H23 H 1.1452 0.5913 0.1169 0.018 Uiso 1 1 calc R A .
Co1 Co 0.99836(11) 0.62592(11) 0.16435(8) 0.0139(3) Uani 1 1 d . . .
Co2 Co 0.59029(11) 0.58951(11) 0.16452(8) 0.0126(3) Uani 1 1 d . . .
Co3 Co 0.93152(10) 0.49043(11) 0.32775(8) 0.0120(2) Uani 1 1 d . . .
Co4 Co 0.96538(11) 0.71721(11) -0.08665(8) 0.0115(3) Uani 1 1 d . . .
Co5 Co 0.77185(10) 0.59526(10) 0.41587(8) 0.0114(3) Uani 1 1 d . . .
Co6 Co 0.6667 0.3333 0.41534(16) 0.0108(5) Uani 1 3 d S . .
Co7 Co 1.06359(11) 0.55629(11) 0.00183(8) 0.0120(2) Uani 1 1 d . A .
Co9 Co 0.70108(11) 0.61333(11) -0.08350(8) 0.0114(3) Uani 1 1 d . . .
Co10 Co 0.80847(11) 0.45694(10) -0.08680(7) 0.0107(3) Uani 1 1 d . . .
Co8 Co 0.85445(12) 0.87332(12) -0.08472(10) 0.0152(4) Uani 0.898(3) 1 d P . 1
Br3 Br 1.0000 1.0000 -0.1813(10) 0.065(6) Uani 0.256(14) 3 d SP . 1
Co8A Co 0.8676(12) 0.8805(12) -0.0049(8) 0.018(3) Uiso 0.102(3) 1 d P . 2
O27 O 0.8711(12) 0.8825(12) 0.0938(8) 0.0153(4) Uiso 0.102(3) 1 calc PR A 2
Co8B Co 0.8689(12) 0.8804(12) -0.1684(8) 0.018(3) Uiso 0.102(3) 1 d P . 2
O28 O 0.8743(12) 0.8863(12) -0.2670(8) 0.0153(4) Uiso 0.102(3) 1 calc PR A 2
O24 O 1.0000 1.0000 -0.1354(19) 0.0153(4) Uiso 0.45(3) 3 d SP . .
O26 O 0.933(3) 0.879(3) 0.1149(18) 0.046(8) Uiso 0.2994(10) 1 d P . .
O25 O 0.937(2) 0.865(2) -0.2706(14) 0.029(7) Uiso 0.2994(10) 1 d P . .
Br1 Br 0.3333 0.6667 0.71471(11) 0.0161(7) Uani 0.965(8) 3 d SP . .
Br2 Br 0.3333 0.6667 0.11707(11) 0.0158(7) Uani 0.935(8) 3 d SP . .
Na1 Na 0.3333 0.6667 0.2684(4) 0.039(2) Uani 1 3 d S . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Co1 0.0106(7) 0.0134(7) 0.0167(8) 0.0006(6) 0.0005(7) 0.0053(6)
Co2 0.0116(7) 0.0134(7) 0.0141(7) 0.0005(6) 0.0005(6) 0.0073(6)
Co3 0.0090(5) 0.0091(5) 0.0172(5) 0.0006(4) 0.0006(4) 0.0041(4)
Co4 0.0092(6) 0.0075(6) 0.0176(8) 0.0007(6) 0.0007(6) 0.0040(5)
Co5 0.0083(7) 0.0100(7) 0.0164(8) -0.0011(6) -0.0006(7) 0.0051(6)
Co6 0.0079(7) 0.0079(7) 0.0166(11) 0.000 0.000 0.0040(3)
Co7 0.0090(5) 0.0091(5) 0.0172(5) 0.0006(4) 0.0006(4) 0.0041(4)
Co9 0.0078(6) 0.0080(6) 0.0182(8) -0.0005(6) -0.0002(6) 0.0039(5)
Co10 0.0088(7) 0.0075(7) 0.0152(8) -0.0002(6) 0.0000(6) 0.0035(6)
Co8 0.0092(8) 0.0109(8) 0.0249(9) -0.0010(7) -0.0004(7) 0.0045(7)
Br3 0.044(5) 0.044(5) 0.107(16) 0.000 0.000 0.022(3)
Br1 0.0133(8) 0.0133(8) 0.0217(13) 0.000 0.000 0.0067(4)
Br2 0.0122(8) 0.0122(8) 0.0230(13) 0.000 0.000 0.0061(4)
Na1 0.038(3) 0.038(3) 0.039(5) 0.000 0.000 0.0190(16)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C1 O1 1.246(13) . ?
C1 O6 1.270(13) . ?
C1 C2 1.534(16) . ?
C2 O5 1.256(13) . ?
C2 O2 1.269(12) . ?
C3 O7 1.226(12) . ?
C3 O3 1.280(12) . ?
C3 C4 1.551(15) . ?
C4 O4 1.237(13) . ?
C4 O8 1.255(12) . ?
O1 Co1 2.091(7) . ?
O2 Co1 2.084(7) . ?
O3 Co1 2.080(8) . ?
O4 Co1 2.107(7) . ?
O5 Co2 2.088(7) . ?
O6 Co2 2.076(7) . ?
O7 Co2 2.091(7) 2_765 ?
O8 Co2 2.107(7) 2_765 ?
O8 Na1 2.864(8) 1_655 ?
O9 Co3 2.037(8) . ?
O9 Co1 2.058(8) . ?
O9 Co2 2.071(7) 3_665 ?
O9 H9 0.9800 . ?
O10 Co3 1.952(7) . ?
O10 Co4 2.125(7) 6_765 ?
O10 Co10 2.127(7) 6_765 ?
O10 H10 0.9800 . ?
O11 Co3 1.999(7) . ?
O11 Co5 2.130(7) . ?
O11 Co6 2.130(7) . ?
O11 H11 0.9800 . ?
O12 Co8B 1.866(16) . ?
O12 Co8 2.090(7) . ?
O12 Co4 2.159(7) . ?
O12 Co9 2.173(7) . ?
O12 H12 0.9800 . ?
O12 H12A 0.9800 . ?
O13 Co4 2.046(7) . ?
O13 Co10 2.055(7) . ?
O13 Co9 2.091(7) . ?
O13 H13 0.9800 . ?
O14 Co7 1.974(7) . ?
O14 Co5 2.144(7) 6_764 ?
O14 Co4 2.172(7) . ?
O14 H14 0.9800 . ?
O15 Co7 2.018(7) . ?
O15 Co5 2.117(7) 5_664 ?
O15 Co6 2.127(7) 4_654 ?
O15 H15 0.9800 . ?
O16 Co4 2.066(7) . ?
O16 Co5 2.072(7) 6_764 ?
O16 Co8B 2.087(16) 2_765 ?
O16 Co8 2.115(7) 2_765 ?
O16 H16 0.9800 . ?
O16 H16A 0.9800 . ?
O17 Co3 1.942(7) . ?
O17 Co5 2.153(7) 3_665 ?
O17 Co9 2.177(7) 5_665 ?
O17 H17 0.9800 . ?
O18 Co8A 1.827(16) . ?
O18 Co8A 1.898(16) 2_765 ?
O18 Co8 2.112(7) 2_765 ?
O18 Co8 2.132(7) . ?
O18 Co4 2.150(7) . ?
O18 H18 0.9800 . ?
O18 H18A 1.0032 . ?
O19 Co8A 2.051(15) . ?
O19 Co5 2.067(7) 4_554 ?
O19 Co9 2.075(7) . ?
O19 Co8 2.103(7) . ?
O19 H19 0.9800 . ?
O19 H19A 0.9800 . ?
O20 Co10 2.088(7) 2_655 ?
O20 Co9 2.130(7) . ?
O20 Co10 2.156(7) . ?
O20 Na1 2.574(10) 4_554 ?
O20 H20 0.9800 . ?
O21 Co7 1.951(7) . ?
O21 Co9 2.107(7) 3_665 ?
O21 Co10 2.145(7) . ?
O21 H21 0.9800 . ?
O22 Co10 2.089(6) 3_665 ?
O22 Co10 2.089(6) . ?
O22 Co10 2.089(6) 2_655 ?
O22 H22 0.9800 . ?
O23 Co7 2.046(9) . ?
O23 Co2 2.055(7) 3_665 ?
O23 Co1 2.056(8) . ?
O23 H23 0.9800 . ?
Co1 Co2 2.9865(19) 3_665 ?
Co2 O23 2.055(7) 2_655 ?
Co2 O9 2.071(7) 2_655 ?
Co2 O7 2.091(7) 3_675 ?
Co2 O8 2.107(7) 3_675 ?
Co2 Co1 2.9865(19) 2_655 ?
Co4 O10 2.125(7) 6_764 ?
Co5 O19 2.067(7) 4 ?
Co5 O16 2.072(7) 6_765 ?
Co5 O15 2.117(7) 5_565 ?
Co5 O14 2.144(7) 6_765 ?
Co5 O17 2.153(7) 2_655 ?
Co6 O15 2.127(7) 6_765 ?
Co6 O15 2.127(7) 4_545 ?
Co6 O15 2.127(7) 5_565 ?
Co6 O11 2.130(7) 3_665 ?
Co6 O11 2.130(7) 2_655 ?
Co9 O21 2.107(7) 2_655 ?
Co9 O17 2.177(7) 5_564 ?
Co10 O20 2.088(7) 3_665 ?
Co10 O10 2.127(7) 6_764 ?
Co10 Na1 3.402(8) 4_554 ?
Co8 O18 2.112(7) 3_675 ?
Co8 O16 2.115(7) 3_675 ?
Co8 O24 2.139(18) . ?
Co8 Br3 2.686(14) . ?
Br3 O24 0.91(3) . ?
Br3 Co8 2.686(14) 2_765 ?
Br3 Co8 2.686(14) 3_675 ?
Co8A O18 1.898(16) 3_675 ?
O27 O26 0.97(4) . ?
Co8B O24 1.85(2) . ?
Co8B O16 2.087(16) 3_675 ?
O28 O25 1.04(3) . ?
O24 Co8B 1.85(2) 2_765 ?
O24 Co8B 1.85(2) 3_675 ?
O24 Co8 2.139(18) 3_675 ?
O24 Co8 2.139(18) 2_765 ?
Br2 Na1 2.989(9) . ?
Na1 O20 2.574(10) 6_665 ?
Na1 O20 2.574(10) 5_565 ?
Na1 O20 2.574(10) 4 ?
Na1 O8 2.864(8) 1_455 ?
Na1 O8 2.864(8) 2_655 ?
Na1 O8 2.864(8) 3_675 ?
Na1 Co10 3.402(8) 4 ?
Na1 Co10 3.402(8) 6_665 ?
Na1 Co10 3.402(8) 5_565 ?

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 C1 O6 123.7(10) . . ?
O1 C1 C2 118.6(9) . . ?
O6 C1 C2 117.7(9) . . ?
O5 C2 O2 125.6(10) . . ?
O5 C2 C1 117.6(9) . . ?
O2 C2 C1 116.8(9) . . ?
O7 C3 O3 126.5(10) . . ?
O7 C3 C4 118.0(9) . . ?
O3 C3 C4 115.5(9) . . ?
O4 C4 O8 125.9(11) . . ?
O4 C4 C3 117.5(9) . . ?
O8 C4 C3 116.6(9) . . ?
C1 O1 Co1 111.1(7) . . ?
C2 O2 Co1 111.6(7) . . ?
C3 O3 Co1 113.6(7) . . ?
C4 O4 Co1 113.3(7) . . ?
C2 O5 Co2 111.8(7) . . ?
C1 O6 Co2 111.6(7) . . ?
C3 O7 Co2 113.1(7) . 2_765 ?
C4 O8 Co2 112.4(7) . 2_765 ?
C4 O8 Na1 94.1(6) . 1_655 ?
Co2 O8 Na1 138.3(3) 2_765 1_655 ?
Co3 O9 Co1 123.7(4) . . ?
Co3 O9 Co2 127.3(4) . 3_665 ?
Co1 O9 Co2 92.7(3) . 3_665 ?
Co3 O9 H9 103.3 . . ?
Co1 O9 H9 103.3 . . ?
Co2 O9 H9 103.3 3_665 . ?
Co3 O10 Co4 122.2(3) . 6_765 ?
Co3 O10 Co10 121.2(3) . 6_765 ?
Co4 O10 Co10 94.8(3) 6_765 6_765 ?
Co3 O10 H10 105.7 . . ?
Co4 O10 H10 105.7 6_765 . ?
Co10 O10 H10 105.7 6_765 . ?
Co3 O11 Co5 122.8(3) . . ?
Co3 O11 Co6 122.5(3) . . ?
Co5 O11 Co6 95.3(3) . . ?
Co3 O11 H11 104.7 . . ?
Co5 O11 H11 104.7 . . ?
Co6 O11 H11 104.7 . . ?
Co8B O12 Co8 49.3(5) . . ?
Co8B O12 Co4 122.1(6) . . ?
Co8 O12 Co4 97.9(3) . . ?
Co8B O12 Co9 128.0(6) . . ?
Co8 O12 Co9 94.1(3) . . ?
Co4 O12 Co9 94.4(3) . . ?
Co8B O12 H12 72.4 . . ?
Co8 O12 H12 121.3 . . ?
Co4 O12 H12 121.3 . . ?
Co9 O12 H12 121.3 . . ?
Co8B O12 H12A 102.9 . . ?
Co8 O12 H12A 151.8 . . ?
Co4 O12 H12A 102.9 . . ?
Co9 O12 H12A 102.9 . . ?
Co4 O13 Co10 99.4(3) . . ?
Co4 O13 Co9 100.4(3) . . ?
Co10 O13 Co9 99.6(3) . . ?
Co4 O13 H13 117.9 . . ?
Co10 O13 H13 117.9 . . ?
Co9 O13 H13 117.9 . . ?
Co7 O14 Co5 124.1(3) . 6_764 ?
Co7 O14 Co4 119.3(3) . . ?
Co5 O14 Co4 94.0(3) 6_764 . ?
Co7 O14 H14 105.9 . . ?
Co5 O14 H14 105.9 6_764 . ?
Co4 O14 H14 105.9 . . ?
Co7 O15 Co5 120.8(3) . 5_664 ?
Co7 O15 Co6 124.1(3) . 4_654 ?
Co5 O15 Co6 95.7(3) 5_664 4_654 ?
Co7 O15 H15 104.7 . . ?
Co5 O15 H15 104.7 5_664 . ?
Co6 O15 H15 104.7 4_654 . ?
Co4 O16 Co5 99.4(3) . 6_764 ?
Co4 O16 Co8B 121.8(5) . 2_765 ?
Co5 O16 Co8B 124.9(5) 6_764 2_765 ?
Co4 O16 Co8 98.9(3) . 2_765 ?
Co5 O16 Co8 96.3(3) 6_764 2_765 ?
Co8B O16 Co8 46.6(4) 2_765 2_765 ?
Co4 O16 H16 119.2 . . ?
Co5 O16 H16 119.2 6_764 . ?
Co8B O16 H16 72.7 2_765 . ?
Co8 O16 H16 119.2 2_765 . ?
Co4 O16 H16A 102.4 . . ?
Co5 O16 H16A 102.4 6_764 . ?
Co8B O16 H16A 102.4 2_765 . ?
Co8 O16 H16A 148.8 2_765 . ?
Co3 O17 Co5 122.8(4) . 3_665 ?
Co3 O17 Co9 120.8(3) . 5_665 ?
Co5 O17 Co9 94.4(3) 3_665 5_665 ?
Co3 O17 H17 105.7 . . ?
Co5 O17 H17 105.7 3_665 . ?
Co9 O17 H17 105.7 5_665 . ?
Co8A O18 Co8A 108.3(9) . 2_765 ?
Co8A O18 Co8 124.8(6) . 2_765 ?
Co8A O18 Co8 46.1(5) 2_765 2_765 ?
Co8A O18 Co8 46.4(5) . . ?
Co8A O18 Co8 123.1(6) 2_765 . ?
Co8 O18 Co8 100.9(3) 2_765 . ?
Co8A O18 Co4 125.5(6) . . ?
Co8A O18 Co4 126.3(6) 2_765 . ?
Co8 O18 Co4 96.4(3) 2_765 . ?
Co8 O18 Co4 96.8(3) . . ?
Co8A O18 H18 73.1 . . ?
Co8A O18 H18 73.4 2_765 . ?
Co8 O18 H18 119.3 2_765 . ?
Co8 O18 H18 119.3 . . ?
Co4 O18 H18 119.3 . . ?
Co8A O18 H18A 90.6 . . ?
Co8A O18 H18A 89.4 2_765 . ?
Co8 O18 H18A 127.4 2_765 . ?
Co8 O18 H18A 130.2 . . ?
Co4 O18 H18A 89.9 . . ?
Co8A O19 Co5 123.6(5) . 4_554 ?
Co8A O19 Co9 120.1(5) . . ?
Co5 O19 Co9 100.2(3) 4_554 . ?
Co5 O19 Co8 96.8(3) 4_554 . ?
Co9 O19 Co8 96.7(3) . . ?
Co8A O19 H19 74.7 . . ?
Co5 O19 H19 119.4 4_554 . ?
Co9 O19 H19 119.4 . . ?
Co8 O19 H19 119.4 . . ?
Co8A O19 H19A 103.4 . . ?
Co5 O19 H19A 103.4 4_554 . ?
Co9 O19 H19A 103.4 . . ?
Co8 O19 H19A 148.2 . . ?
Co10 O20 Co9 96.6(3) 2_655 . ?
Co10 O20 Co10 97.5(3) 2_655 . ?
Co9 O20 Co10 95.3(3) . . ?
Co10 O20 Na1 93.2(3) 2_655 4_554 ?
Co9 O20 Na1 167.2(4) . 4_554 ?
Co10 O20 Na1 91.6(3) . 4_554 ?
Co10 O20 H20 120.5 2_655 . ?
Co9 O20 H20 120.5 . . ?
Co10 O20 H20 120.5 . . ?
Na1 O20 H20 46.8 4_554 . ?
Co7 O21 Co9 120.2(4) . 3_665 ?
Co7 O21 Co10 119.2(3) . . ?
Co9 O21 Co10 95.5(3) 3_665 . ?
Co7 O21 H21 106.9 . . ?
Co9 O21 H21 106.9 3_665 . ?
Co10 O21 H21 106.9 . . ?
Co10 O22 Co10 99.6(4) 3_665 . ?
Co10 O22 Co10 99.6(4) 3_665 2_655 ?
Co10 O22 Co10 99.6(4) . 2_655 ?
Co10 O22 H22 118.1 3_665 . ?
Co10 O22 H22 118.1 . . ?
Co10 O22 H22 118.1 2_655 . ?
Co7 O23 Co2 126.5(4) . 3_665 ?
Co7 O23 Co1 122.3(4) . . ?
Co2 O23 Co1 93.2(3) 3_665 . ?
Co7 O23 H23 104.1 . . ?
Co2 O23 H23 104.1 3_665 . ?
Co1 O23 H23 104.1 . . ?
O23 Co1 O9 87.2(2) . . ?
O23 Co1 O3 92.4(3) . . ?
O9 Co1 O3 170.5(3) . . ?
O23 Co1 O2 172.2(3) . . ?
O9 Co1 O2 89.8(3) . . ?
O3 Co1 O2 91.7(3) . . ?
O23 Co1 O1 92.4(3) . . ?
O9 Co1 O1 95.6(3) . . ?
O3 Co1 O1 93.9(3) . . ?
O2 Co1 O1 80.7(3) . . ?
O23 Co1 O4 90.9(3) . . ?
O9 Co1 O4 91.1(3) . . ?
O3 Co1 O4 79.4(3) . . ?
O2 Co1 O4 96.3(3) . . ?
O1 Co1 O4 172.6(3) . . ?
O23 Co1 Co2 43.4(2) . 3_665 ?
O9 Co1 Co2 43.8(2) . 3_665 ?
O3 Co1 Co2 135.2(2) . 3_665 ?
O2 Co1 Co2 133.1(2) . 3_665 ?
O1 Co1 Co2 95.1(2) . 3_665 ?
O4 Co1 Co2 91.8(2) . 3_665 ?
O23 Co2 O9 86.9(2) 2_655 2_655 ?
O23 Co2 O6 96.4(3) 2_655 . ?
O9 Co2 O6 97.0(3) 2_655 . ?
O23 Co2 O5 177.0(3) 2_655 . ?
O9 Co2 O5 91.6(3) 2_655 . ?
O6 Co2 O5 81.1(3) . . ?
O23 Co2 O7 93.7(3) 2_655 3_675 ?
O9 Co2 O7 175.9(3) 2_655 3_675 ?
O6 Co2 O7 87.0(3) . 3_675 ?
O5 Co2 O7 88.0(3) . 3_675 ?
O23 Co2 O8 95.1(3) 2_655 3_675 ?
O9 Co2 O8 96.2(3) 2_655 3_675 ?
O6 Co2 O8 162.8(3) . 3_675 ?
O5 Co2 O8 87.7(3) . 3_675 ?
O7 Co2 O8 79.7(3) 3_675 3_675 ?
O23 Co2 Co1 43.4(2) 2_655 2_655 ?
O9 Co2 Co1 43.5(2) 2_655 2_655 ?
O6 Co2 Co1 98.9(2) . 2_655 ?
O5 Co2 Co1 135.0(2) . 2_655 ?
O7 Co2 Co1 137.0(2) 3_675 2_655 ?
O8 Co2 Co1 98.3(2) 3_675 2_655 ?
O17 Co3 O10 114.5(3) . . ?
O17 Co3 O11 111.6(3) . . ?
O10 Co3 O11 111.8(3) . . ?
O17 Co3 O9 103.8(3) . . ?
O10 Co3 O9 106.2(3) . . ?
O11 Co3 O9 108.2(3) . . ?
O13 Co4 O16 178.9(3) . . ?
O13 Co4 O10 82.9(3) . 6_764 ?
O16 Co4 O10 96.6(3) . 6_764 ?
O13 Co4 O18 98.1(3) . . ?
O16 Co4 O18 82.5(3) . . ?
O10 Co4 O18 175.9(3) 6_764 . ?
O13 Co4 O12 83.2(3) . . ?
O16 Co4 O12 97.7(3) . . ?
O10 Co4 O12 94.6(3) 6_764 . ?
O18 Co4 O12 81.6(2) . . ?
O13 Co4 O14 96.2(3) . . ?
O16 Co4 O14 82.9(3) . . ?
O10 Co4 O14 90.7(3) 6_764 . ?
O18 Co4 O14 93.2(3) . . ?
O12 Co4 O14 174.5(3) . . ?
O19 Co5 O16 84.4(3) 4 6_765 ?
O19 Co5 O15 95.7(3) 4 5_565 ?
O16 Co5 O15 176.9(3) 6_765 5_565 ?
O19 Co5 O11 175.7(3) 4 . ?
O16 Co5 O11 95.5(3) 6_765 . ?
O15 Co5 O11 84.6(2) 5_565 . ?
O19 Co5 O14 95.2(3) 4 6_765 ?
O16 Co5 O14 83.4(3) 6_765 6_765 ?
O15 Co5 O14 93.4(3) 5_565 6_765 ?
O11 Co5 O14 89.1(3) . 6_765 ?
O19 Co5 O17 83.0(3) 4 2_655 ?
O16 Co5 O17 94.0(3) 6_765 2_655 ?
O15 Co5 O17 89.2(3) 5_565 2_655 ?
O11 Co5 O17 92.7(3) . 2_655 ?
O14 Co5 O17 177.0(3) 6_765 2_655 ?
O15 Co6 O15 93.8(3) 6_765 4_545 ?
O15 Co6 O15 93.8(3) 6_765 5_565 ?
O15 Co6 O15 93.8(3) 4_545 5_565 ?
O15 Co6 O11 84.4(2) 6_765 3_665 ?
O15 Co6 O11 88.4(2) 4_545 3_665 ?
O15 Co6 O11 177.3(3) 5_565 3_665 ?
O15 Co6 O11 88.4(2) 6_765 . ?
O15 Co6 O11 177.3(3) 4_545 . ?
O15 Co6 O11 84.4(2) 5_565 . ?
O11 Co6 O11 93.5(3) 3_665 . ?
O15 Co6 O11 177.3(3) 6_765 2_655 ?
O15 Co6 O11 84.4(2) 4_545 2_655 ?
O15 Co6 O11 88.4(2) 5_565 2_655 ?
O11 Co6 O11 93.5(3) 3_665 2_655 ?
O11 Co6 O11 93.5(3) . 2_655 ?
O21 Co7 O14 115.9(3) . . ?
O21 Co7 O15 114.5(3) . . ?
O14 Co7 O15 108.8(3) . . ?
O21 Co7 O23 104.7(3) . . ?
O14 Co7 O23 107.4(3) . . ?
O15 Co7 O23 104.4(3) . . ?
O19 Co9 O13 101.2(3) . . ?
O19 Co9 O21 96.4(3) . 2_655 ?
O13 Co9 O21 94.9(3) . 2_655 ?
O19 Co9 O20 176.4(3) . . ?
O13 Co9 O20 82.4(3) . . ?
O21 Co9 O20 83.7(3) 2_655 . ?
O19 Co9 O12 83.9(3) . . ?
O13 Co9 O12 81.8(3) . . ?
O21 Co9 O12 176.7(3) 2_655 . ?
O20 Co9 O12 96.2(3) . . ?
O19 Co9 O17 82.2(3) . 5_564 ?
O13 Co9 O17 171.9(3) . 5_564 ?
O21 Co9 O17 91.9(3) 2_655 5_564 ?
O20 Co9 O17 94.1(3) . 5_564 ?
O12 Co9 O17 91.4(3) . 5_564 ?
O13 Co10 O20 178.1(3) . 3_665 ?
O13 Co10 O22 99.6(3) . . ?
O20 Co10 O22 82.2(3) 3_665 . ?
O13 Co10 O10 82.6(3) . 6_764 ?
O20 Co10 O10 95.5(3) 3_665 6_764 ?
O22 Co10 O10 174.5(4) . 6_764 ?
O13 Co10 O21 96.7(3) . . ?
O20 Co10 O21 83.8(3) 3_665 . ?
O22 Co10 O21 92.3(3) . . ?
O10 Co10 O21 92.4(3) 6_764 . ?
O13 Co10 O20 82.6(3) . . ?
O20 Co10 O20 97.1(4) 3_665 . ?
O22 Co10 O20 80.6(3) . . ?
O10 Co10 O20 94.7(3) 6_764 . ?
O21 Co10 O20 172.7(3) . . ?
O13 Co10 Na1 130.2(2) . 4_554 ?
O20 Co10 Na1 49.0(2) 3_665 4_554 ?
O22 Co10 Na1 85.3(3) . 4_554 ?
O10 Co10 Na1 89.4(2) 6_764 4_554 ?
O21 Co10 Na1 132.7(2) . 4_554 ?
O20 Co10 Na1 49.12(19) . 4_554 ?
O12 Co8 O19 85.3(3) . . ?
O12 Co8 O18 175.5(3) . 3_675 ?
O19 Co8 O18 99.2(3) . 3_675 ?
O12 Co8 O16 98.2(3) . 3_675 ?
O19 Co8 O16 82.5(3) . 3_675 ?
O18 Co8 O16 82.3(3) 3_675 3_675 ?
O12 Co8 O18 83.6(3) . . ?
O19 Co8 O18 99.6(3) . . ?
O18 Co8 O18 95.8(4) 3_675 . ?
O16 Co8 O18 177.4(3) 3_675 . ?
O12 Co8 O24 95.7(6) . . ?
O19 Co8 O24 178.4(9) . . ?
O18 Co8 O24 79.8(6) 3_675 . ?
O16 Co8 O24 98.6(6) 3_675 . ?
O18 Co8 O24 79.4(6) . . ?
O12 Co8 Br3 84.2(3) . . ?
O19 Co8 Br3 164.2(4) . . ?
O18 Co8 Br3 91.4(3) 3_675 . ?
O16 Co8 Br3 87.4(3) 3_675 . ?
O18 Co8 Br3 90.9(3) . . ?
O24 Co8 Br3 17.3(8) . . ?
Co8 Br3 Co8 75.1(5) 2_765 3_675 ?
Co8 Br3 Co8 77.4(5) ? . ?
Co8 Br3 Co8 75.1(5) 2_765 . ?
Co8 Br3 Co8 75.1(5) 3_675 . ?
O18 Co8A O18 115.3(9) . 3_675 ?
O18 Co8A O19 112.9(8) . . ?
O18 Co8A O19 108.7(8) 3_675 . ?
O24 Co8B O12 115.0(10) . . ?
O24 Co8B O16 109.8(9) . 3_675 ?
O12 Co8B O16 106.9(7) . 3_675 ?
Br3 O24 Co8B 69.4(12) . . ?
Br3 O24 Co8B 69.4(12) . 2_765 ?
Co8B O24 Co8B 108.3(13) . 2_765 ?
Br3 O24 Co8B 69.4(12) . 3_675 ?
Co8B O24 Co8B 108.3(13) . 3_675 ?
Co8B O24 Co8B 108.3(13) 2_765 3_675 ?
Br3 O24 Co8 117.9(9) . 3_675 ?
Co8B O24 Co8 127.4(5) . 3_675 ?
Co8B O24 Co8 123.3(5) 2_765 3_675 ?
Co8B O24 Co8 48.6(5) 3_675 3_675 ?
Br3 O24 Co8 117.9(9) . . ?
Co8B O24 Co8 48.6(5) . . ?
Co8B O24 Co8 127.4(5) 2_765 . ?
Co8B O24 Co8 123.3(5) 3_675 . ?
Co8 O24 Co8 106.6(14) ? . ?
Co8 O24 Co8 99.8(11) 3_675 . ?
Br3 O24 Co8 117.9(9) . 2_765 ?
Co8B O24 Co8 123.3(5) . 2_765 ?
Co8B O24 Co8 48.6(5) 2_765 2_765 ?
Co8B O24 Co8 127.4(5) 3_675 2_765 ?
Co8 O24 Co8 99.8(11) 3_675 2_765 ?
Co8 O24 Co8 99.8(11) . 2_765 ?
O20 Na1 O20 76.4(3) 6_665 5_565 ?
O20 Na1 O20 76.4(3) 6_665 4 ?
O20 Na1 O20 76.4(3) 5_565 4 ?
O20 Na1 O8 63.1(2) 6_665 1_455 ?
O20 Na1 O8 124.9(2) 5_565 1_455 ?
O20 Na1 O8 123.6(2) 4 1_455 ?
O20 Na1 O8 123.6(2) 6_665 2_655 ?
O20 Na1 O8 63.1(2) 5_565 2_655 ?
O20 Na1 O8 124.9(2) 4 2_655 ?
O8 Na1 O8 110.3(2) 1_455 2_655 ?
O20 Na1 O8 124.9(2) 6_665 3_675 ?
O20 Na1 O8 123.6(2) 5_565 3_675 ?
O20 Na1 O8 63.1(2) 4 3_675 ?
O8 Na1 O8 110.3(2) 1_455 3_675 ?
O8 Na1 O8 110.3(2) 2_655 3_675 ?
O20 Na1 Br2 134.5(2) 6_665 . ?
O20 Na1 Br2 134.5(2) 5_565 . ?
O20 Na1 Br2 134.5(2) 4 . ?
O8 Na1 Br2 71.3(2) 1_455 . ?
O8 Na1 Br2 71.3(2) 2_655 . ?
O8 Na1 Br2 71.3(2) 3_675 . ?
O20 Na1 Co10 37.79(19) 6_665 4 ?
O20 Na1 Co10 78.3(3) 5_565 4 ?
O20 Na1 Co10 39.30(19) 4 4 ?
O8 Na1 Co10 89.70(18) 1_455 4 ?
O8 Na1 Co10 141.4(3) 2_655 4 ?
O8 Na1 Co10 91.78(17) 3_675 4 ?
Br2 Na1 Co10 147.22(8) . 4 ?
O20 Na1 Co10 39.30(19) 6_665 6_665 ?
O20 Na1 Co10 37.79(18) 5_565 6_665 ?
O20 Na1 Co10 78.3(3) 4 6_665 ?
O8 Na1 Co10 91.78(17) 1_455 6_665 ?
O8 Na1 Co10 89.70(18) 2_655 6_665 ?
O8 Na1 Co10 141.4(3) 3_675 6_665 ?
Br2 Na1 Co10 147.22(8) . 6_665 ?
Co10 Na1 Co10 55.93(14) 4 6_665 ?
O20 Na1 Co10 78.3(3) 6_665 5_565 ?
O20 Na1 Co10 39.30(19) 5_565 5_565 ?
O20 Na1 Co10 37.79(19) 4 5_565 ?
O8 Na1 Co10 141.4(3) 1_455 5_565 ?
O8 Na1 Co10 91.78(17) 2_655 5_565 ?
O8 Na1 Co10 89.70(18) 3_675 5_565 ?
Br2 Na1 Co10 147.22(8) . 5_565 ?
Co10 Na1 Co10 55.93(14) 4 5_565 ?
Co10 Na1 Co10 55.93(14) 6_665 5_565 ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.873
_refine_diff_density_min         -1.008
_refine_diff_density_rms         0.231