#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/50/7015092.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_7015092
loop_
_publ_author_name
'Keene, Tony D.'
'Light, Mark E.'
'Hursthouse, Michael B.'
'Price, Daniel J.'
_publ_section_title
;
 Structure and magnetism of new hybrid cobalt hydroxide materials built
 from decorated brucite layers.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2983
_journal_page_last               2994
_journal_paper_doi               10.1039/c0dt01007c
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C12 H48.27 Br2.16 Co28.3 Na O69.86'
_chemical_formula_weight         3173.75
_chemical_name_systematic
;
?
;
_space_group_IT_number           159
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 3 -2c'
_symmetry_space_group_name_H-M   'P 3 1 c'
_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            2
_cell_length_a                   13.7854(4)
_cell_length_b                   13.7854(4)
_cell_length_c                   19.7548(9)
_cell_measurement_reflns_used    6352
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     3251.2(2)
_computing_cell_refinement
'DENZO (Otwinowski and Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_data_collection       'DENZO (Otwinowski and Minor, 1997)'
_computing_data_reduction
'DENZO (Otwinowski and Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_structure_refinement
;SHELXS-97 (Sheldrick, 1997a) in WINGX (L.J. Farrugia, J. Appl. Cryst.,
1999, 32, 837-838
;
_computing_structure_solution
;SHELXS-97 (Sheldrick, 1997a) in WINGX (L.J. Farrugia, J. Appl. Cryst.,
1999, 32, 837-838
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius Kappa CCD Area Detector'
_diffrn_measurement_method       'φ and ω scans to fill Ewald Sphere'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0889
_diffrn_reflns_av_sigmaI/netI    0.1042
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            13734
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    8.465
_exptl_absorpt_correction_T_max  0.9201
_exptl_absorpt_correction_T_min  0.2823
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing, 1997)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    3.242
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3060
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.873
_refine_diff_density_min         -1.008
_refine_diff_density_rms         0.231
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.07(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         4568
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0896
_refine_ls_R_factor_gt           0.0556
_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)+(0.0592P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1221
_refine_ls_wR_factor_ref         0.1365
_reflns_number_gt                3261
_reflns_number_total             4568
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01007c.txt
_cod_data_source_block           na2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' 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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_formula_sum        'C12 H48.27 Br2.16 Co28.30 Na O69.86'
_cod_database_code               7015092
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'
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_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'
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 ?
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 ?
