#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/89/4338948.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_4338948
loop_
_publ_author_name
'Chakrabarty, Rajesh'
'Bora, Sanchay J.'
'Das, Birinchi K.'
_publ_section_title
;
 Synthesis, structure, spectral and electrochemical properties, and
 catalytic use of cobalt(III)-oxo cubane clusters.
;
_journal_issue                   22
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9450
_journal_page_last               9462
_journal_paper_doi               10.1021/ic7011759
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C28 H32 Co4 N4  O12 . 0.5NaNO3 . 8H2O'
_chemical_formula_sum            'C28 H36 Co4 N4.5 Na0.5 O21.5'
_chemical_formula_weight         1026.83
_chemical_name_common
'tetraoxotetracobalt(III)acetate tetrapyridine adduct'
_chemical_name_systematic
;
 tetrakis[(mu3-oxo)(mu-acetato)(pyridine)]tetracobalt(III)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                92.187(2)
_cell_angle_beta                 91.111(2)
_cell_angle_gamma                103.145(2)
_cell_formula_units_Z            4
_cell_length_a                   10.122(1)
_cell_length_b                   11.177(1)
_cell_length_c                   36.620(4)
_cell_measurement_reflns_used    6372
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.04
_cell_measurement_theta_min      2.22
_cell_volume                     4029.8(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1999)'
_computing_publication_material  'WindowsXP Professional, Wordpad'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0677
_diffrn_reflns_av_sigmaI/netI    0.0922
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            41472
_diffrn_reflns_theta_full        26.04
_diffrn_reflns_theta_max         26.04
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    1.710
_exptl_absorpt_correction_T_max  0.9043
_exptl_absorpt_correction_T_min  0.6192
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'SADABS: Blessing, R. (1995), Acta Cryst., A51, 33'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2084
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.194
_refine_diff_density_min         -1.603
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.240
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1083
_refine_ls_number_reflns         15780
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.240
_refine_ls_R_factor_all          0.1361
_refine_ls_R_factor_gt           0.1072
_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)+(0.0320P)²+65.3776P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2063
_refine_ls_wR_factor_ref         0.2162
_reflns_number_gt                12046
_reflns_number_total             15780
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7011759.cif
_cod_data_source_block           1a-NaNO3
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C28 H36 Co4 N4.50 Na0.50 O21.50'
_cod_database_code               4338948
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Co1 Co 0.40200(11) 0.58166(11) 0.10688(3) 0.0101(3) Uani 1 1 d .
Co2 Co 0.45027(11) 0.79955(11) 0.15067(3) 0.0098(3) Uani 1 1 d .
Co3 Co 0.65465(11) 0.69111(11) 0.13205(3) 0.0103(3) Uani 1 1 d .
Co4 Co 0.45031(12) 0.58151(11) 0.17969(3) 0.0106(3) Uani 1 1 d .
O1 O 0.5129(6) 0.7399(6) 0.10765(18) 0.0148(14) Uani 1 1 d .
O2 O 0.3363(6) 0.6430(6) 0.14845(17) 0.0129(14) Uani 1 1 d .
O3 O 0.5346(6) 0.5391(6) 0.13746(18) 0.0138(14) Uani 1 1 d .
O4 O 0.5751(6) 0.7288(6) 0.17488(17) 0.0127(13) Uani 1 1 d .
O5 O 0.4951(6) 0.5327(6) 0.06479(17) 0.0125(13) Uani 1 1 d .
O6 O 0.7067(6) 0.6345(6) 0.08359(17) 0.0125(13) Uani 1 1 d .
O7 O 0.3780(6) 0.8355(6) 0.19815(17) 0.0139(14) Uani 1 1 d .
O8 O 0.3662(6) 0.6468(6) 0.22029(17) 0.0145(14) Uani 1 1 d .
O9 O 0.7599(6) 0.8596(6) 0.13143(17) 0.0132(14) Uani 1 1 d .
O10 O 0.5929(6) 0.9492(5) 0.14977(17) 0.0123(13) Uani 1 1 d .
O11 O 0.2901(6) 0.4180(6) 0.11400(17) 0.0140(14) Uani 1 1 d .
O12 O 0.3168(6) 0.4232(6) 0.17601(17) 0.0140(14) Uani 1 1 d .
N1 N 0.2623(7) 0.6192(7) 0.0748(2) 0.0130(17) Uani 1 1 d .
N2 N 0.3186(7) 0.8732(7) 0.1251(2) 0.0151(17) Uani 1 1 d .
N3 N 0.8049(7) 0.6391(7) 0.1571(2) 0.0141(17) Uani 1 1 d .
N4 N 0.5694(7) 0.5258(7) 0.2152(2) 0.0115(16) Uani 1 1 d .
C1 C 0.2930(9) 0.6910(9) 0.0471(3) 0.019(2) Uani 1 1 d .
H1 H 0.3839 0.7258 0.0433 0.022 Uiso 1 1 calc R
C2 C 0.1961(11) 0.7170(11) 0.0234(3) 0.029(3) Uani 1 1 d .
H2 H 0.2217 0.7685 0.0042 0.035 Uiso 1 1 calc R
C3 C 0.0624(12) 0.6659(13) 0.0288(4) 0.045(4) Uani 1 1 d .
H3 H -0.0049 0.6793 0.0128 0.054 Uiso 1 1 calc R
C4 C 0.0309(12) 0.5955(17) 0.0578(5) 0.077(6) Uani 1 1 d .
H4 H -0.0596 0.5625 0.0626 0.093 Uiso 1 1 calc R
C5 C 0.1315(11) 0.5717(13) 0.0804(4) 0.049(4) Uani 1 1 d .
H5 H 0.1076 0.5214 0.1000 0.059 Uiso 1 1 calc R
C6 C 0.3558(9) 0.9532(9) 0.0995(3) 0.015(2) Uani 1 1 d .
H6 H 0.4471 0.9771 0.0940 0.018 Uiso 1 1 calc R
C7 C 0.2622(10) 1.0024(9) 0.0805(3) 0.021(2) Uani 1 1 d .
H7 H 0.2904 1.0596 0.0628 0.025 Uiso 1 1 calc R
C8 C 0.1268(10) 0.9654(10) 0.0883(3) 0.023(2) Uani 1 1 d .
H8 H 0.0619 0.9957 0.0755 0.028 Uiso 1 1 calc R
C9 C 0.0896(10) 0.8841(10) 0.1148(3) 0.030(3) Uani 1 1 d .
H9 H -0.0011 0.8594 0.1208 0.036 Uiso 1 1 calc R
C10 C 0.1867(9) 0.8385(10) 0.1327(3) 0.023(2) Uani 1 1 d .
H10 H 0.1602 0.7817 0.1506 0.028 Uiso 1 1 calc R
C11 C 0.8382(10) 0.5355(9) 0.1461(3) 0.020(2) Uani 1 1 d .
H11 H 0.7907 0.4893 0.1264 0.024 Uiso 1 1 calc R
C12 C 0.9420(10) 0.4943(9) 0.1633(3) 0.021(2) Uani 1 1 d .
H12 H 0.9651 0.4223 0.1550 0.025 Uiso 1 1 calc R
C13 C 1.0102(10) 0.5626(10) 0.1929(3) 0.026(3) Uani 1 1 d .
H13 H 1.0803 0.5370 0.2049 0.031 Uiso 1 1 calc R
C14 C 0.9739(10) 0.6687(10) 0.2047(3) 0.024(2) Uani 1 1 d .
H14 H 1.0177 0.7152 0.2248 0.029 Uiso 1 1 calc R
C15 C 0.8711(9) 0.7041(9) 0.1859(3) 0.017(2) Uani 1 1 d .
H15 H 0.8468 0.7762 0.1936 0.020 Uiso 1 1 calc R
C16 C 0.5880(10) 0.4105(9) 0.2140(3) 0.020(2) Uani 1 1 d .
H16 H 0.5455 0.3558 0.1953 0.023 Uiso 1 1 calc R
C17 C 0.6679(10) 0.3709(10) 0.2395(3) 0.026(2) Uani 1 1 d .
H17 H 0.6833 0.2921 0.2373 0.031 Uiso 1 1 calc R
C18 C 0.7246(10) 0.4485(10) 0.2683(3) 0.022(2) Uani 1 1 d .
H18 H 0.7752 0.4216 0.2865 0.027 Uiso 1 1 calc R
C19 C 0.7060(9) 0.5655(10) 0.2701(3) 0.020(2) Uani 1 1 d .
H19 H 0.7451 0.6203 0.2891 0.024 Uiso 1 1 calc R
C20 C 0.6281(9) 0.6013(9) 0.2430(3) 0.015(2) Uani 1 1 d .
H20 H 0.6160 0.6814 0.2443 0.018 Uiso 1 1 calc R
C21 C 0.6244(9) 0.5689(8) 0.0607(2) 0.0116(19) Uani 1 1 d .
C22 C 0.6801(9) 0.5276(10) 0.0267(3) 0.021(2) Uani 1 1 d .
H22A H 0.7374 0.5969 0.0159 0.031 Uiso 1 1 calc R
H22B H 0.6069 0.4907 0.0099 0.031 Uiso 1 1 calc R
H22C H 0.7321 0.4683 0.0323 0.031 Uiso 1 1 calc R
C23 C 0.3544(9) 0.7568(9) 0.2227(3) 0.013(2) Uani 1 1 d .
C24 C 0.3094(11) 0.7982(9) 0.2591(3) 0.022(2) Uani 1 1 d .
H24A H 0.2681 0.7275 0.2724 0.032 Uiso 1 1 calc R
H24B H 0.2449 0.8478 0.2553 0.032 Uiso 1 1 calc R
H24C H 0.3867 0.8455 0.2729 0.032 Uiso 1 1 calc R
C25 C 0.7146(9) 0.9508(9) 0.1420(3) 0.017(2) Uani 1 1 d .
C26 C 0.8183(9) 1.0707(8) 0.1452(3) 0.019(2) Uani 1 1 d .
H26A H 0.8793 1.0698 0.1655 0.029 Uiso 1 1 calc R
H26B H 0.7733 1.1370 0.1490 0.029 Uiso 1 1 calc R
H26C H 0.8685 1.0821 0.1231 0.029 Uiso 1 1 calc R
C27 C 0.2676(9) 0.3741(8) 0.1458(3) 0.014(2) Uani 1 1 d .
C28 C 0.1709(9) 0.2508(9) 0.1456(3) 0.018(2) Uani 1 1 d .
H28A H 0.2198 0.1874 0.1418 0.027 Uiso 1 1 calc R
H28B H 0.1038 0.2450 0.1264 0.027 Uiso 1 1 calc R
H28C H 0.1271 0.2409 0.1687 0.027 Uiso 1 1 calc R
Co5 Co 0.79221(12) 0.93273(12) 0.33956(4) 0.0161(3) Uani 1 1 d .
Co6 Co 0.83535(13) 1.10772(13) 0.39883(4) 0.0174(3) Uani 1 1 d .
Co7 Co 0.89096(12) 1.17432(12) 0.32960(4) 0.0156(3) Uani 1 1 d .
Co8 Co 1.04521(12) 1.03409(12) 0.36716(4) 0.0168(3) Uani 1 1 d .
O13 O 0.7458(6) 1.0799(6) 0.35368(17) 0.0119(13) Uani 1 1 d .
O14 O 0.8776(6) 0.9565(6) 0.38591(18) 0.0152(14) Uani 1 1 d .
O15 O 0.9528(6) 1.0292(6) 0.32237(17) 0.0148(14) Uani 1 1 d .
O16 O 0.9895(6) 1.1813(6) 0.37383(18) 0.0156(14) Uani 1 1 d .
O17 O 0.7116(6) 0.9327(6) 0.29122(18) 0.0188(15) Uani 1 1 d .
O18 O 0.7833(6) 1.1388(6) 0.28453(18) 0.0159(14) Uani 1 1 d .
O19 O 0.9492(7) 1.1240(7) 0.4433(2) 0.0252(17) Uani 1 1 d .
O20 O 1.1178(7) 1.0486(6) 0.4176(2) 0.0215(16) Uani 1 1 d .
O21 O 0.8682(6) 0.7885(6) 0.32990(19) 0.0198(15) Uani 1 1 d .
O22 O 1.0769(6) 0.8714(6) 0.35570(19) 0.0192(15) Uani 1 1 d .
O23 O 0.8286(6) 1.3201(6) 0.3452(2) 0.0188(15) Uani 1 1 d .
O24 O 0.7972(7) 1.2687(7) 0.4040(2) 0.0244(17) Uani 1 1 d .
N5 N 0.6231(7) 0.8315(7) 0.3564(2) 0.0157(17) Uani 1 1 d .
N6 N 0.6725(8) 1.0341(8) 0.4250(2) 0.0215(19) Uani 1 1 d .
N7 N 1.0424(8) 1.2765(8) 0.3044(2) 0.0190(19) Uani 1 1 d .
N8 N 1.2224(8) 1.1126(8) 0.3487(2) 0.0201(19) Uani 1 1 d .
C29 C 0.5068(10) 0.8684(10) 0.3524(3) 0.025(2) Uani 1 1 d .
H29 H 0.5089 0.9419 0.3411 0.030 Uiso 1 1 calc R
C30 C 0.3848(10) 0.8026(11) 0.3642(3) 0.030(3) Uani 1 1 d .
H30 H 0.3062 0.8316 0.3614 0.036 Uiso 1 1 calc R
C31 C 0.3812(11) 0.6929(10) 0.3803(3) 0.030(3) Uani 1 1 d .
H31 H 0.2996 0.6457 0.3882 0.036 Uiso 1 1 calc R
C32 C 0.5008(10) 0.6531(10) 0.3848(3) 0.027(3) Uani 1 1 d .
H32 H 0.5009 0.5800 0.3961 0.032 Uiso 1 1 calc R
C33 C 0.6186(10) 0.7236(9) 0.3722(3) 0.024(2) Uani 1 1 d .
H33 H 0.6984 0.6963 0.3747 0.028 Uiso 1 1 calc R
C34 C 0.5600(11) 1.0763(12) 0.4207(3) 0.034(3) Uani 1 1 d .
H34 H 0.5618 1.1416 0.4056 0.041 Uiso 1 1 calc R
C35 C 0.4405(11) 1.0259(12) 0.4380(4) 0.038(3) Uani 1 1 d .
H35 H 0.3652 1.0598 0.4354 0.045 Uiso 1 1 calc R
C36 C 0.4350(12) 0.9269(13) 0.4585(3) 0.041(3) Uani 1 1 d .
H36 H 0.3552 0.8904 0.4698 0.049 Uiso 1 1 calc R
C37 C 0.5519(11) 0.8804(11) 0.4626(3) 0.029(3) Uani 1 1 d .
H37 H 0.5514 0.8127 0.4766 0.035 Uiso 1 1 calc R
C38 C 0.6676(10) 0.9375(10) 0.4452(3) 0.024(2) Uani 1 1 d .
H38 H 0.7452 0.9069 0.4477 0.028 Uiso 1 1 calc R
C39 C 1.0716(11) 1.2480(10) 0.2701(3) 0.024(2) Uani 1 1 d .
H39 H 1.0153 1.1813 0.2574 0.029 Uiso 1 1 calc R
C40 C 1.1820(12) 1.3145(12) 0.2531(3) 0.034(3) Uani 1 1 d .
H40 H 1.2013 1.2910 0.2296 0.041 Uiso 1 1 calc R
C41 C 1.2640(11) 1.4151(11) 0.2705(3) 0.030(3) Uani 1 1 d .
H41 H 1.3383 1.4612 0.2589 0.036 Uiso 1 1 calc R
C42 C 1.2352(11) 1.4467(10) 0.3051(4) 0.031(3) Uani 1 1 d .
H42 H 1.2890 1.5152 0.3176 0.038 Uiso 1 1 calc R
C43 C 1.1241(10) 1.3750(10) 0.3215(3) 0.026(2) Uani 1 1 d .
H43 H 1.1053 1.3960 0.3454 0.032 Uiso 1 1 calc R
C44 C 1.2620(10) 1.0773(10) 0.3164(3) 0.025(2) Uani 1 1 d .
H44 H 1.2028 1.0161 0.3024 0.031 Uiso 1 1 calc R
C45 C 1.3893(11) 1.1287(11) 0.3026(3) 0.030(3) Uani 1 1 d .
H45 H 1.4147 1.1016 0.2801 0.036 Uiso 1 1 calc R
C46 C 1.4764(10) 1.2206(11) 0.3233(3) 0.028(3) Uani 1 1 d .
H46 H 1.5623 1.2557 0.3150 0.033 Uiso 1 1 calc R
C47 C 1.4341(10) 1.2592(11) 0.3562(3) 0.028(3) Uani 1 1 d .
H47 H 1.4903 1.3217 0.3705 0.034 Uiso 1 1 calc R
C48 C 1.3061(10) 1.2033(10) 0.3677(3) 0.025(2) Uani 1 1 d .
H48 H 1.2775 1.2307 0.3898 0.029 Uiso 1 1 calc R
C49 C 0.7252(9) 1.0315(9) 0.2739(3) 0.017(2) Uani 1 1 d .
C50 C 0.6617(10) 1.0119(10) 0.2356(3) 0.022(2) Uani 1 1 d .
H50A H 0.5737 1.0305 0.2359 0.033 Uiso 1 1 calc R
H50B H 0.6528 0.9278 0.2274 0.033 Uiso 1 1 calc R
H50C H 0.7185 1.0649 0.2194 0.033 Uiso 1 1 calc R
C51 C 1.0616(10) 1.0872(10) 0.4435(3) 0.026(3) Uani 1 1 d .
C52 C 1.1365(11) 1.1032(14) 0.4805(3) 0.043(3) Uani 1 1 d .
H52A H 1.1493 1.0249 0.4878 0.065 Uiso 1 1 calc R
H52B H 1.0842 1.1356 0.4983 0.065 Uiso 1 1 calc R
H52C H 1.2233 1.1590 0.4786 0.065 Uiso 1 1 calc R
C53 C 0.9895(10) 0.7867(9) 0.3396(3) 0.019(2) Uani 1 1 d .
C54 C 1.0314(11) 0.6662(9) 0.3304(3) 0.028(3) Uani 1 1 d .
H54A H 1.0054 0.6403 0.3054 0.042 Uiso 1 1 calc R
H54B H 0.9871 0.6041 0.3463 0.042 Uiso 1 1 calc R
H54C H 1.1280 0.6784 0.3336 0.042 Uiso 1 1 calc R
C55 C 0.7995(10) 1.3408(10) 0.3777(3) 0.024(2) Uani 1 1 d .
C56 C 0.7668(12) 1.4629(10) 0.3863(4) 0.034(3) Uani 1 1 d .
H56A H 0.8489 1.5225 0.3930 0.051 Uiso 1 1 calc R
H56B H 0.7059 1.4555 0.4063 0.051 Uiso 1 1 calc R
H56C H 0.7247 1.4887 0.3653 0.051 Uiso 1 1 calc R
Na1 Na 0.3708(4) 0.3244(4) 0.06278(12) 0.0258(9) Uani 1 1 d .
N9 N 0.7887(9) 0.2019(8) 0.0684(2) 0.0213(19) Uani 1 1 d .
O25 O 0.6684(7) 0.1330(7) 0.0636(2) 0.0321(19) Uani 1 1 d .
O26 O 0.8047(8) 0.3028(7) 0.0825(2) 0.0318(19) Uani 1 1 d .
O27 O 0.8863(7) 0.1592(7) 0.0582(2) 0.0325(19) Uani 1 1 d .
O1S O 0.4651(7) 0.2133(7) 0.0220(2) 0.0310(18) Uani 1 1 d .
O2S O 0.1579(7) 0.2519(8) 0.0393(2) 0.035(2) Uani 1 1 d .
O3S O 0.5339(7) 0.3115(6) 0.1101(2) 0.0263(17) Uani 1 1 d .
O4S O 0.6251(8) 0.8767(7) 0.0488(2) 0.0313(18) Uani 1 1 d .
O5S O 0.4812(9) 0.1537(7) 0.1687(2) 0.036(2) Uani 1 1 d .
O6S O 0.2694(11) 0.0457(8) 0.2138(3) 0.056(3) Uani 1 1 d .
O7S O 0.9236(12) 0.7711(9) 0.4277(3) 0.063(3) Uani 1 1 d .
O8S O 0.0006(10) 0.9305(11) 0.2505(4) 0.079(4) Uani 1 1 d .
O9S O 0.1090(13) 0.4007(11) 0.4147(3) 0.080(4) Uani 1 1 d .
O1A O 0.344(3) 0.465(3) 0.4516(8) 0.096(9) Uiso 0.50 1 d P
O2A O 0.159(3) 0.526(3) 0.5087(8) 0.070(8) Uiso 0.40 1 d P
O3A O 0.0817(18) 0.6305(17) 0.5315(5) 0.046(5) Uiso 0.50 1 d P
O4A O 0.876(2) 0.911(2) 0.0158(6) 0.060(6) Uiso 0.50 1 d P
O5A O 0.920(3) 0.979(3) 0.0019(9) 0.081(9) Uiso 0.40 1 d P
O6A O 0.864(3) 0.837(3) 0.0338(9) 0.074(8) Uiso 0.40 1 d P
O7A O 0.087(3) 0.408(3) 0.5195(9) 0.053(8) Uiso 0.30 1 d P
O8A O 0.271(3) 0.384(3) 0.5328(10) 0.059(9) Uiso 0.30 1 d P
O9A O 0.330(4) 0.354(4) 0.4590(11) 0.066(10) Uiso 0.30 1 d P
O10A O 0.123(4) 0.787(4) 0.4893(11) 0.074(11) Uiso 0.30 1 d P
O11A O 0.481(4) 0.367(4) 0.4863(12) 0.080(12) Uiso 0.30 1 d P
O12A O 0.420(3) 0.393(2) 0.4611(7) 0.060(6) Uiso 0.50 1 d P
O13A O 0.373(4) 0.393(4) 0.4995(11) 0.074(11) Uiso 0.30 1 d P
O14A O 0.040(4) 0.018(4) 0.2014(12) 0.041(11) Uiso 0.20 1 d P
O15A O -0.105(5) 0.346(5) 0.5620(14) 0.054(13) Uiso 0.20 1 d P
O16A O 0.486(5) 0.353(4) 0.4491(14) 0.039(11) Uiso 0.20 1 d P
O17A O 0.188(5) 0.733(4) 0.5071(12) 0.085(13) Uiso 0.30 1 d P
O18A O 0.467(4) 0.392(4) 0.4334(12) 0.074(12) Uiso 0.30 1 d P
O19A O 0.288(4) 0.665(3) 0.5076(11) 0.097(11) Uiso 0.40 1 d P
O20A O 0.716(6) 0.343(6) 0.4683(19) 0.076(18) Uiso 0.20 1 d P
O21A O -0.002(7) 0.489(6) 0.5383(18) 0.088(19) Uiso 0.20 1 d P
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'
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
O2 Co1 O1 82.2(3) . .
O2 Co1 O3 87.1(3) . .
O1 Co1 O3 87.1(3) . .
O2 Co1 O5 172.1(3) . .
O1 Co1 O5 90.9(3) . .
O3 Co1 O5 88.7(3) . .
O2 Co1 N1 93.9(3) . .
O1 Co1 N1 94.9(3) . .
O3 Co1 N1 177.9(3) . .
O5 Co1 N1 90.6(3) . .
O2 Co1 O11 91.1(3) . .
O1 Co1 O11 171.4(3) . .
O3 Co1 O11 87.2(3) . .
O5 Co1 O11 95.4(3) . .
N1 Co1 O11 90.9(3) . .
O2 Co1 Co3 88.05(19) . .
O1 Co1 Co3 43.82(18) . .
O3 Co1 Co3 43.85(19) . .
O5 Co1 Co3 84.25(18) . .
N1 Co1 Co3 138.0(2) . .
O11 Co1 Co3 131.04(19) . .
O2 Co1 Co4 43.58(19) . .
O1 Co1 Co4 87.9(2) . .
O3 Co1 Co4 44.0(2) . .
O5 Co1 Co4 132.68(18) . .
N1 Co1 Co4 136.7(2) . .
O11 Co1 Co4 83.57(19) . .
Co3 Co1 Co4 63.04(4) . .
O2 Co1 Co2 41.03(19) . .
O1 Co1 Co2 41.2(2) . .
O3 Co1 Co2 84.9(2) . .
O5 Co1 Co2 131.84(19) . .
N1 Co1 Co2 97.1(2) . .
O11 Co1 Co2 131.7(2) . .
Co3 Co1 Co2 58.95(4) . .
Co4 Co1 Co2 58.58(4) . .
O2 Co1 Na1 138.5(2) . .
O1 Co1 Na1 138.8(2) . .
O3 Co1 Na1 88.8(2) . .
O5 Co1 Na1 48.0(2) . .
N1 Co1 Na1 89.2(2) . .
O11 Co1 Na1 47.5(2) . .
Co3 Co1 Na1 116.11(9) . .
Co4 Co1 Na1 116.23(9) . .
Co2 Co1 Na1 173.68(9) . .
O2 Co2 O4 86.2(3) . .
O2 Co2 O1 81.7(3) . .
O4 Co2 O1 86.1(3) . .
O2 Co2 O10 170.1(3) . .
O4 Co2 O10 87.3(3) . .
O1 Co2 O10 90.4(3) . .
O2 Co2 N2 93.5(3) . .
O4 Co2 N2 179.8(4) . .
O1 Co2 N2 93.8(3) . .
O10 Co2 N2 92.9(3) . .
O2 Co2 O7 90.5(3) . .
O4 Co2 O7 89.0(3) . .
O1 Co2 O7 171.0(3) . .
O10 Co2 O7 96.8(3) . .
N2 Co2 O7 91.1(3) . .
O2 Co2 Co4 43.74(18) . .
O4 Co2 Co4 43.25(19) . .
O1 Co2 Co4 88.08(19) . .
O10 Co2 Co4 130.54(18) . .
N2 Co2 Co4 136.5(2) . .
O7 Co2 Co4 83.22(19) . .
O2 Co2 Co3 87.33(19) . .
O4 Co2 Co3 43.1(2) . .
O1 Co2 Co3 43.57(19) . .
O10 Co2 Co3 82.86(19) . .
N2 Co2 Co3 136.9(2) . .
O7 Co2 Co3 132.08(19) . .
Co4 Co2 Co3 62.97(4) . .
O2 Co2 Co1 40.5(2) . .
O4 Co2 Co1 83.6(2) . .
O1 Co2 Co1 41.25(19) . .
O10 Co2 Co1 131.2(2) . .
N2 Co2 Co1 96.1(2) . .
O7 Co2 Co1 130.70(19) . .
Co4 Co2 Co1 58.78(4) . .
Co3 Co2 Co1 58.56(4) . .
O4 Co3 O1 86.1(3) . .
O4 Co3 O3 81.4(3) . .
O1 Co3 O3 87.4(3) . .
O4 Co3 O9 90.0(3) . .
O1 Co3 O9 88.7(3) . .
O3 Co3 O9 170.8(3) . .
O4 Co3 N3 94.6(3) . .
O1 Co3 N3 179.2(3) . .
O3 Co3 N3 92.7(3) . .
O9 Co3 N3 91.4(3) . .
O4 Co3 O6 169.8(3) . .
O1 Co3 O6 87.1(3) . .
O3 Co3 O6 90.6(3) . .
O9 Co3 O6 97.4(3) . .
N3 Co3 O6 92.1(3) . .
O4 Co3 Co1 86.89(19) . .
O1 Co3 Co1 43.68(19) . .
O3 Co3 Co1 44.28(19) . .
O9 Co3 Co1 132.38(19) . .
N3 Co3 Co1 136.3(2) . .
O6 Co3 Co1 82.93(18) . .
O4 Co3 Co2 43.31(19) . .
O1 Co3 Co2 43.4(2) . .
O3 Co3 Co2 87.9(2) . .
O9 Co3 Co2 83.56(18) . .
N3 Co3 Co2 137.4(2) . .
O6 Co3 Co2 130.49(18) . .
Co1 Co3 Co2 62.48(4) . .
O4 Co3 Co4 40.28(19) . .
O1 Co3 Co4 84.21(19) . .
O3 Co3 Co4 41.2(2) . .
O9 Co3 Co4 130.08(19) . .
N3 Co3 Co4 96.3(2) . .
O6 Co3 Co4 131.26(19) . .
Co1 Co3 Co4 58.52(4) . .
Co2 Co3 Co4 58.26(4) . .
O4 Co4 O2 86.5(3) . .
O4 Co4 O3 81.4(3) . .
O2 Co4 O3 86.6(3) . .
O4 Co4 O8 92.5(3) . .
O2 Co4 O8 88.2(3) . .
O3 Co4 O8 172.2(3) . .
O4 Co4 O12 170.6(3) . .
O2 Co4 O12 87.9(3) . .
O3 Co4 O12 90.8(3) . .
O8 Co4 O12 94.8(3) . .
O4 Co4 N4 91.9(3) . .
O2 Co4 N4 176.0(3) . .
O3 Co4 N4 96.8(3) . .
O8 Co4 N4 88.2(3) . .
O12 Co4 N4 94.3(3) . .
O4 Co4 Co2 43.63(19) . .
O2 Co4 Co2 43.63(19) . .
O3 Co4 Co2 88.23(19) . .
O8 Co4 Co2 83.99(19) . .
O12 Co4 Co2 131.45(19) . .
N4 Co4 Co2 134.0(2) . .
O4 Co4 Co1 86.9(2) . .
O2 Co4 Co1 42.9(2) . .
O3 Co4 Co1 44.23(18) . .
O8 Co4 Co1 131.06(19) . .
O12 Co4 Co1 83.84(19) . .
N4 Co4 Co1 140.7(2) . .
Co2 Co4 Co1 62.64(5) . .
O4 Co4 Co3 40.4(2) . .
O2 Co4 Co3 83.95(19) . .
O3 Co4 Co3 41.03(19) . .
O8 Co4 Co3 132.49(19) . .
O12 Co4 Co3 131.4(2) . .
N4 Co4 Co3 97.2(2) . .
Co2 Co4 Co3 58.77(4) . .
Co1 Co4 Co3 58.44(4) . .
Co2 O1 Co1 97.5(3) . .
Co2 O1 Co3 93.0(3) . .
Co1 O1 Co3 92.5(3) . .
Co1 O2 Co2 98.5(3) . .
Co1 O2 Co4 93.5(3) . .
Co2 O2 Co4 92.6(3) . .
Co3 O3 Co4 97.8(3) . .
Co3 O3 Co1 91.9(3) . .
Co4 O3 Co1 91.8(3) . .
Co4 O4 Co3 99.3(3) . .
Co4 O4 Co2 93.1(3) . .
Co3 O4 Co2 93.6(3) . .
C21 O5 Co1 123.3(6) . .
C21 O5 Na1 125.4(6) . .
Co1 O5 Na1 94.6(3) . .
C21 O6 Co3 123.9(6) . .
C23 O7 Co2 122.2(6) . .
C23 O8 Co4 122.8(6) . .
C25 O9 Co3 123.0(6) . .
C25 O10 Co2 123.8(6) . .
C27 O11 Co1 122.7(6) . .
C27 O11 Na1 127.1(6) . .
Co1 O11 Na1 95.0(3) . .
C27 O12 Co4 122.2(6) . .
C1 N1 C5 117.9(8) . .
C1 N1 Co1 121.8(6) . .
C5 N1 Co1 120.4(7) . .
C6 N2 C10 118.8(8) . .
C6 N2 Co2 121.6(6) . .
C10 N2 Co2 119.5(7) . .
C11 N3 C15 119.1(8) . .
C11 N3 Co3 119.8(7) . .
C15 N3 Co3 121.1(6) . .
C20 N4 C16 117.6(8) . .
C20 N4 Co4 120.0(6) . .
C16 N4 Co4 122.3(7) . .
N1 C1 C2 123.0(9) . .
N1 C1 H1 118.5 . .
C2 C1 H1 118.5 . .
C3 C2 C1 119.0(10) . .
C3 C2 H2 120.5 . .
C1 C2 H2 120.5 . .
C4 C3 C2 118.0(11) . .
C4 C3 H3 121.0 . .
C2 C3 H3 121.0 . .
C3 C4 C5 120.7(11) . .
C3 C4 H4 119.6 . .
C5 C4 H4 119.6 . .
N1 C5 C4 121.4(11) . .
N1 C5 H5 119.3 . .
C4 C5 H5 119.3 . .
N2 C6 C7 121.7(9) . .
N2 C6 H6 119.1 . .
C7 C6 H6 119.1 . .
C8 C7 C6 119.0(9) . .
C8 C7 H7 120.5 . .
C6 C7 H7 120.5 . .
C9 C8 C7 118.9(9) . .
C9 C8 H8 120.5 . .
C7 C8 H8 120.5 . .
C8 C9 C10 119.5(9) . .
C8 C9 H9 120.2 . .
C10 C9 H9 120.2 . .
N2 C10 C9 122.0(9) . .
N2 C10 H10 119.0 . .
C9 C10 H10 119.0 . .
N3 C11 C12 121.8(9) . .
N3 C11 H11 119.1 . .
C12 C11 H11 119.1 . .
C13 C12 C11 118.6(9) . .
C13 C12 H12 120.7 . .
C11 C12 H12 120.7 . .
C14 C13 C12 119.5(9) . .
C14 C13 H13 120.2 . .
C12 C13 H13 120.2 . .
C15 C14 C13 118.4(10) . .
C15 C14 H14 120.8 . .
C13 C14 H14 120.8 . .
N3 C15 C14 122.6(10) . .
N3 C15 H15 118.7 . .
C14 C15 H15 118.7 . .
N4 C16 C17 122.0(10) . .
N4 C16 H16 119.0 . .
C17 C16 H16 119.0 . .
C18 C17 C16 119.5(10) . .
C18 C17 H17 120.3 . .
C16 C17 H17 120.3 . .
C19 C18 C17 119.1(9) . .
C19 C18 H18 120.4 . .
C17 C18 H18 120.4 . .
C18 C19 C20 118.8(10) . .
C18 C19 H19 120.6 . .
C20 C19 H19 120.6 . .
N4 C20 C19 122.8(9) . .
N4 C20 H20 118.6 . .
C19 C20 H20 118.6 . .
O6 C21 O5 125.3(8) . .
O6 C21 C22 117.5(8) . .
O5 C21 C22 117.2(8) . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
O8 C23 O7 127.2(9) . .
O8 C23 C24 115.4(8) . .
O7 C23 C24 117.3(8) . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
O9 C25 O10 126.2(9) . .
O9 C25 C26 114.8(8) . .
O10 C25 C26 119.0(9) . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
O12 C27 O11 127.3(8) . .
O12 C27 C28 118.2(9) . .
O11 C27 C28 114.5(8) . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
O13 Co5 O15 86.9(3) . .
O13 Co5 O14 81.6(3) . .
O15 Co5 O14 86.6(3) . .
O13 Co5 O17 92.0(3) . .
O15 Co5 O17 88.3(3) . .
O14 Co5 O17 172.0(3) . .
O13 Co5 N5 93.4(3) . .
O15 Co5 N5 178.7(3) . .
O14 Co5 N5 94.7(3) . .
O17 Co5 N5 90.4(3) . .
O13 Co5 O21 170.4(3) . .
O15 Co5 O21 87.9(3) . .
O14 Co5 O21 90.1(3) . .
O17 Co5 O21 95.9(3) . .
N5 Co5 O21 92.1(3) . .
O13 Co5 Co7 43.54(19) . .
O15 Co5 Co7 44.1(2) . .
O14 Co5 Co7 88.0(2) . .
O17 Co5 Co7 84.0(2) . .
N5 Co5 Co7 136.0(2) . .
O21 Co5 Co7 131.9(2) . .
O13 Co5 Co8 87.22(19) . .
O15 Co5 Co8 43.4(2) . .
O14 Co5 Co8 43.72(19) . .
O17 Co5 Co8 131.7(2) . .
N5 Co5 Co8 137.9(2) . .
O21 Co5 Co8 83.46(19) . .
Co7 Co5 Co8 62.94(5) . .
O13 Co5 Co6 40.35(19) . .
O15 Co5 Co6 84.4(2) . .
O14 Co5 Co6 41.3(2) . .
O17 Co5 Co6 132.0(2) . .
N5 Co5 Co6 96.6(3) . .
O21 Co5 Co6 131.0(2) . .
Co7 Co5 Co6 58.55(5) . .
Co8 Co5 Co6 58.60(5) . .
O13 Co6 O16 86.7(3) . .
O13 Co6 O14 81.8(3) . .
O16 Co6 O14 86.6(3) . .
O13 Co6 O24 91.2(3) . .
O16 Co6 O24 87.1(3) . .
O14 Co6 O24 170.9(3) . .
O13 Co6 N6 93.1(3) . .
O16 Co6 N6 178.7(3) . .
O14 Co6 N6 94.7(3) . .
O24 Co6 N6 91.6(3) . .
O13 Co6 O19 171.4(3) . .
O16 Co6 O19 88.4(3) . .
O14 Co6 O19 90.9(3) . .
O24 Co6 O19 95.6(3) . .
N6 Co6 O19 91.9(3) . .
O13 Co6 Co7 43.42(19) . .
O16 Co6 Co7 43.9(2) . .
O14 Co6 Co7 87.7(2) . .
O24 Co6 Co7 83.2(2) . .
N6 Co6 Co7 135.8(2) . .
O19 Co6 Co7 132.3(2) . .
O13 Co6 Co8 87.59(19) . .
O16 Co6 Co8 43.4(2) . .
O14 Co6 Co8 43.75(19) . .
O24 Co6 Co8 130.5(2) . .
N6 Co6 Co8 137.9(3) . .
O19 Co6 Co8 84.0(2) . .
Co7 Co6 Co8 62.90(5) . .
O13 Co6 Co5 40.81(19) . .
O16 Co6 Co5 84.2(2) . .
O14 Co6 Co5 41.1(2) . .
O24 Co6 Co5 131.5(2) . .
N6 Co6 Co5 96.5(3) . .
O19 Co6 Co5 131.6(2) . .
Co7 Co6 Co5 58.41(5) . .
Co8 Co6 Co5 58.63(5) . .
O13 Co7 O16 86.1(3) . .
O13 Co7 O15 86.8(3) . .
O16 Co7 O15 81.6(3) . .
O13 Co7 O18 88.6(3) . .
O16 Co7 O18 170.8(3) . .
O15 Co7 O18 90.6(3) . .
O13 Co7 O23 88.4(3) . .
O16 Co7 O23 90.4(3) . .
O15 Co7 O23 171.0(3) . .
O18 Co7 O23 96.9(3) . .
O13 Co7 N7 178.9(3) . .
O16 Co7 N7 94.1(3) . .
O15 Co7 N7 94.3(3) . .
O18 Co7 N7 91.4(3) . .
O23 Co7 N7 90.5(3) . .
O13 Co7 Co5 43.74(19) . .
O16 Co7 Co5 87.7(2) . .
O15 Co7 Co5 43.8(2) . .
O18 Co7 Co5 83.28(19) . .
O23 Co7 Co5 132.1(2) . .
N7 Co7 Co5 137.3(3) . .
O13 Co7 Co6 43.12(19) . .
O16 Co7 Co6 43.6(2) . .
O15 Co7 Co6 87.8(2) . .
O18 Co7 Co6 131.7(2) . .
O23 Co7 Co6 83.6(2) . .
N7 Co7 Co6 136.9(3) . .
Co5 Co7 Co6 63.05(5) . .
O13 Co7 Co8 84.05(19) . .
O16 Co7 Co8 40.8(2) . .
O15 Co7 Co8 40.8(2) . .
O18 Co7 Co8 131.1(2) . .
O23 Co7 Co8 131.0(2) . .
N7 Co7 Co8 96.8(2) . .
Co5 Co7 Co8 58.76(5) . .
Co6 Co7 Co8 58.70(5) . .
O15 Co8 O16 82.2(3) . .
O15 Co8 O14 86.6(3) . .
O16 Co8 O14 86.7(3) . .
O15 Co8 O22 90.1(3) . .
O16 Co8 O22 171.0(3) . .
O14 Co8 O22 88.1(3) . .
O15 Co8 N8 94.9(3) . .
O16 Co8 N8 94.3(3) . .
O14 Co8 N8 178.3(3) . .
O22 Co8 N8 91.1(3) . .
O15 Co8 O20 170.8(3) . .
O16 Co8 O20 90.8(3) . .
O14 Co8 O20 87.0(3) . .
O22 Co8 O20 96.2(3) . .
N8 Co8 O20 91.6(3) . .
O15 Co8 Co6 87.8(2) . .
O16 Co8 Co6 43.4(2) . .
O14 Co8 Co6 43.9(2) . .
O22 Co8 Co6 132.0(2) . .
N8 Co8 Co6 136.9(3) . .
O20 Co8 Co6 83.0(2) . .
O15 Co8 Co5 43.5(2) . .
O16 Co8 Co5 87.50(19) . .
O14 Co8 Co5 43.6(2) . .
O22 Co8 Co5 83.67(19) . .
N8 Co8 Co5 137.8(3) . .
O20 Co8 Co5 130.5(2) . .
Co6 Co8 Co5 62.77(5) . .
O15 Co8 Co7 41.2(2) . .
O16 Co8 Co7 41.1(2) . .
O14 Co8 Co7 84.26(19) . .
O22 Co8 Co7 131.0(2) . .
N8 Co8 Co7 97.4(2) . .
O20 Co8 Co7 131.4(2) . .
Co6 Co8 Co7 58.41(5) . .
Co5 Co8 Co7 58.30(5) . .
Co6 O13 Co7 93.5(3) . .
Co6 O13 Co5 98.8(3) . .
Co7 O13 Co5 92.7(3) . .
Co5 O14 Co8 92.7(3) . .
Co5 O14 Co6 97.6(3) . .
Co8 O14 Co6 92.4(3) . .
Co8 O15 Co5 93.1(3) . .
Co8 O15 Co7 98.0(3) . .
Co5 O15 Co7 92.1(3) . .
Co6 O16 Co8 93.2(3) . .
Co6 O16 Co7 92.5(3) . .
Co8 O16 Co7 98.1(3) . .
C49 O17 Co5 121.3(6) . .
C49 O18 Co7 122.4(6) . .
C51 O19 Co6 120.8(7) . .
C51 O20 Co8 123.3(6) . .
C53 O21 Co5 122.1(7) . .
C53 O22 Co8 122.8(6) . .
C55 O23 Co7 122.8(6) . .
C55 O24 Co6 123.8(7) . .
C29 N5 C33 118.0(8) . .
C29 N5 Co5 120.1(7) . .
C33 N5 Co5 121.9(6) . .
C38 N6 C34 118.6(9) . .
C38 N6 Co6 121.5(7) . .
C34 N6 Co6 119.7(7) . .
C39 N7 C43 117.5(9) . .
C39 N7 Co7 121.4(7) . .
C43 N7 Co7 121.0(8) . .
C48 N8 C44 117.9(9) . .
C48 N8 Co8 121.4(7) . .
C44 N8 Co8 120.7(7) . .
N5 C29 C30 123.0(10) . .
N5 C29 H29 118.5 . .
C30 C29 H29 118.5 . .
C29 C30 C31 118.6(10) . .
C29 C30 H30 120.7 . .
C31 C30 H30 120.7 . .
C30 C31 C32 119.3(10) . .
C30 C31 H31 120.3 . .
C32 C31 H31 120.3 . .
C33 C32 C31 118.7(10) . .
C33 C32 H32 120.6 . .
C31 C32 H32 120.6 . .
N5 C33 C32 122.3(9) . .
N5 C33 H33 118.8 . .
C32 C33 H33 118.8 . .
N6 C34 C35 122.3(11) . .
N6 C34 H34 118.9 . .
C35 C34 H34 118.9 . .
C36 C35 C34 119.2(11) . .
C36 C35 H35 120.4 . .
C34 C35 H35 120.4 . .
C35 C36 C37 118.8(11) . .
C35 C36 H36 120.6 . .
C37 C36 H36 120.6 . .
C38 C37 C36 118.4(10) . .
C38 C37 H37 120.8 . .
C36 C37 H37 120.8 . .
N6 C38 C37 122.6(10) . .
N6 C38 H38 118.7 . .
C37 C38 H38 118.7 . .
N7 C39 C40 121.7(10) . .
N7 C39 H39 119.2 . .
C40 C39 H39 119.2 . .
C41 C40 C39 120.5(11) . .
C41 C40 H40 119.7 . .
C39 C40 H40 119.7 . .
C42 C41 C40 118.8(10) . .
C42 C41 H41 120.6 . .
C40 C41 H41 120.6 . .
C41 C42 C43 118.7(11) . .
C41 C42 H42 120.6 . .
C43 C42 H42 120.6 . .
N7 C43 C42 122.7(11) . .
N7 C43 H43 118.6 . .
C42 C43 H43 118.6 . .
N8 C44 C45 122.6(11) . .
N8 C44 H44 118.7 . .
C45 C44 H44 118.7 . .
C46 C45 C44 118.6(11) . .
C46 C45 H45 120.7 . .
C44 C45 H45 120.7 . .
C47 C46 C45 118.9(10) . .
C47 C46 H46 120.6 . .
C45 C46 H46 120.6 . .
C46 C47 C48 118.7(11) . .
C46 C47 H47 120.7 . .
C48 C47 H47 120.7 . .
N8 C48 C47 123.3(11) . .
N8 C48 H48 118.3 . .
C47 C48 H48 118.3 . .
O18 C49 O17 128.4(9) . .
O18 C49 C50 118.0(9) . .
O17 C49 C50 113.6(9) . .
C49 C50 H50A 109.5 . .
C49 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C49 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
O20 C51 O19 128.4(10) . .
O20 C51 C52 117.1(9) . .
O19 C51 C52 114.4(10) . .
C51 C52 H52A 109.5 . .
C51 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
C51 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
O22 C53 O21 127.8(9) . .
O22 C53 C54 117.1(9) . .
O21 C53 C54 115.1(9) . .
C53 C54 H54A 109.5 . .
C53 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C53 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
O23 C55 O24 126.3(10) . .
O23 C55 C56 116.6(10) . .
O24 C55 C56 117.1(10) . .
C55 C56 H56A 109.5 . .
C55 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
C55 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
O2S Na1 O1S 93.8(3) . .
O2S Na1 O11 91.9(3) . .
O1S Na1 O11 168.7(3) . .
O2S Na1 O5 126.3(3) . .
O1S Na1 O5 109.3(3) . .
O11 Na1 O5 74.9(2) . .
O2S Na1 O3S 146.8(3) . .
O1S Na1 O3S 92.6(3) . .
O11 Na1 O3S 77.4(3) . .
O5 Na1 O3S 81.6(3) . .
O2S Na1 Co1 112.1(3) . .
O1S Na1 Co1 146.0(3) . .
O11 Na1 Co1 37.47(16) . .
O5 Na1 Co1 37.44(16) . .
O3S Na1 Co1 78.0(2) . .
O26 N9 O27 121.9(9) . .
O26 N9 O25 120.4(9) . .
O27 N9 O25 117.7(9) . .
O9A O1A O12A 42(2) . .
O9A O1A O18A 65(3) . .
O12A O1A O18A 39.8(19) . .
O7A O2A O3A 105(2) . .
O7A O2A O19A 160(3) . .
O3A O2A O19A 78.7(18) . .
O21A O3A O17A 151(3) . .
O21A O3A O2A 70(3) . .
O17A O3A O2A 83(2) . .
O5A O4A O6A 159(4) . .
O4A O5A O5A 124(4) . 2_775
O2A O7A O21A 81(3) . .
O12A O9A O1A 71(3) . .
O12A O9A O13A 69(3) . .
O1A O9A O13A 90(3) . .
O12A O9A O16A 32(3) . .
O1A O9A O16A 93(3) . .
O13A O9A O16A 91(3) . .
O12A O9A O18A 40(3) . .
O1A O9A O18A 73(3) . .
O13A O9A O18A 109(3) . .
O16A O9A O18A 27.3(19) . .
O12A O9A O11A 37(3) . .
O1A O9A O11A 99(3) . .
O13A O9A O11A 45(2) . .
O16A O9A O11A 47(2) . .
O18A O9A O11A 70(3) . .
O12A O11A O13A 74(3) . .
O12A O11A O16A 44(3) . .
O13A O11A O16A 117(4) . .
O12A O11A O9A 27(2) . .
O13A O11A O9A 58(3) . .
O16A O11A O9A 60(3) . .
O9A O12A O16A 119(5) . .
O9A O12A O18A 109(4) . .
O16A O12A O18A 43(3) . .
O9A O12A O11A 116(4) . .
O16A O12A O11A 78(4) . .
O18A O12A O11A 117(4) . .
O9A O12A O1A 67(3) . .
O16A O12A O1A 136(4) . .
O18A O12A O1A 93(3) . .
O11A O12A O1A 142(3) . .
O9A O12A O13A 76(3) . .
O16A O12A O13A 132(4) . .
O18A O12A O13A 174(4) . .
O11A O12A O13A 56(3) . .
O1A O12A O13A 92(3) . .
O11A O13A O12A 50(2) . .
O11A O13A O9A 77(3) . .
O12A O13A O9A 34.7(17) . .
O11A O13A O8A 148(4) . .
O12A O13A O8A 159(3) . .
O9A O13A O8A 125(3) . .
O18A O16A O12A 79(6) . .
O18A O16A O11A 132(7) . .
O12A O16A O11A 58(3) . .
O18A O16A O9A 79(5) . .
O12A O16A O9A 29(2) . .
O11A O16A O9A 73(3) . .
O10A O17A O19A 147(5) . .
O10A O17A O3A 109(4) . .
O19A O17A O3A 93(3) . .
O10A O17A O20A 178(5) . 2_666
O19A O17A O20A 32(3) . 2_666
O3A O17A O20A 73(3) . 2_666
O16A O18A O12A 59(5) . .
O16A O18A O9A 73(5) . .
O12A O18A O9A 31(2) . .
O16A O18A O1A 105(6) . .
O12A O18A O1A 47(2) . .
O9A O18A O1A 42.7(18) . .
O20A O19A O17A 93(6) 2_666 .
O20A O19A O2A 80(5) 2_666 .
O17A O19A O2A 89(3) . .
O19A O20A O17A 56(5) 2_666 2_666
O7A O21A O3A 104(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O2 1.843(6) .
Co1 O1 1.866(6) .
Co1 O3 1.885(6) .
Co1 O5 1.947(6) .
Co1 N1 1.949(7) .
Co1 O11 1.950(6) .
Co1 Co3 2.6992(17) .
Co1 Co4 2.7015(18) .
Co1 Co2 2.8057(18) .
Co1 Na1 3.192(4) .
Co2 O2 1.862(6) .
Co2 O4 1.863(6) .
Co2 O1 1.865(7) .
Co2 O10 1.947(6) .
Co2 N2 1.959(8) .
Co2 O7 1.962(6) .
Co2 Co4 2.6956(17) .
Co2 Co3 2.7103(17) .
Co3 O4 1.855(6) .
Co3 O1 1.871(6) .
Co3 O3 1.871(6) .
Co3 O9 1.942(6) .
Co3 N3 1.971(7) .
Co3 O6 1.982(6) .
Co3 Co4 2.8236(17) .
Co4 O4 1.850(6) .
Co4 O2 1.866(6) .
Co4 O3 1.877(7) .
Co4 O8 1.928(7) .
Co4 O12 1.965(6) .
Co4 N4 1.968(7) .
O5 C21 1.292(10) .
O5 Na1 2.379(7) .
O6 C21 1.258(11) .
O7 C23 1.268(11) .
O8 C23 1.263(11) .
O9 C25 1.261(11) .
O10 C25 1.265(11) .
O11 C27 1.284(11) .
O11 Na1 2.362(8) .
O12 C27 1.259(11) .
N1 C1 1.315(12) .
N1 C5 1.333(13) .
N2 C6 1.322(12) .
N2 C10 1.340(12) .
N3 C11 1.327(12) .
N3 C15 1.336(12) .
N4 C20 1.337(12) .
N4 C16 1.344(12) .
C1 C2 1.383(14) .
C1 H1 0.9300 .
C2 C3 1.365(16) .
C2 H2 0.9300 .
C3 C4 1.346(18) .
C3 H3 0.9300 .
C4 C5 1.379(16) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C6 C7 1.387(12) .
C6 H6 0.9300 .
C7 C8 1.377(14) .
C7 H7 0.9300 .
C8 C9 1.355(15) .
C8 H8 0.9300 .
C9 C10 1.372(13) .
C9 H9 0.9300 .
C10 H10 0.9300 .
C11 C12 1.388(13) .
C11 H11 0.9300 .
C12 C13 1.381(15) .
C12 H12 0.9300 .
C13 C14 1.375(15) .
C13 H13 0.9300 .
C14 C15 1.375(13) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 C17 1.375(14) .
C16 H16 0.9300 .
C17 C18 1.368(15) .
C17 H17 0.9300 .
C18 C19 1.363(14) .
C18 H18 0.9300 .
C19 C20 1.380(13) .
C19 H19 0.9300 .
C20 H20 0.9300 .
C21 C22 1.477(12) .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 C24 1.508(13) .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 C26 1.502(13) .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C27 C28 1.498(12) .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
Co5 O13 1.868(6) .
Co5 O15 1.870(6) .
Co5 O14 1.872(7) .
Co5 O17 1.934(7) .
Co5 N5 1.950(8) .
Co5 O21 1.961(7) .
Co5 Co7 2.6991(19) .
Co5 Co8 2.7122(18) .
Co5 Co6 2.825(2) .
Co6 O13 1.851(6) .
Co6 O16 1.865(6) .
Co6 O14 1.881(7) .
Co6 O24 1.928(7) .
Co6 N6 1.954(9) .
Co6 O19 1.955(7) .
Co6 Co7 2.7031(19) .
Co6 Co8 2.7115(19) .
Co7 O13 1.861(6) .
Co7 O16 1.875(7) .
Co7 O15 1.878(6) .
Co7 O18 1.937(7) .
Co7 O23 1.947(7) .
Co7 N7 1.960(8) .
Co7 Co8 2.8249(18) .
Co8 O15 1.865(6) .
Co8 O16 1.866(6) .
Co8 O14 1.877(6) .
Co8 O22 1.948(7) .
Co8 N8 1.954(8) .
Co8 O20 1.960(7) .
O17 C49 1.275(12) .
O18 C49 1.252(12) .
O19 C51 1.295(12) .
O20 C51 1.231(13) .
O21 C53 1.277(11) .
O22 C53 1.258(12) .
O23 C55 1.256(13) .
O24 C55 1.278(13) .
N5 C29 1.339(12) .
N5 C33 1.350(12) .
N6 C38 1.324(13) .
N6 C34 1.337(13) .
N7 C39 1.341(13) .
N7 C43 1.342(13) .
N8 C48 1.327(13) .
N8 C44 1.332(14) .
C29 C30 1.374(14) .
C29 H29 0.9300 .
C30 C31 1.375(16) .
C30 H30 0.9300 .
C31 C32 1.390(15) .
C31 H31 0.9300 .
C32 C33 1.370(14) .
C32 H32 0.9300 .
C33 H33 0.9300 .
C34 C35 1.388(15) .
C34 H34 0.9300 .
C35 C36 1.353(17) .
C35 H35 0.9300 .
C36 C37 1.405(16) .
C36 H36 0.9300 .
C37 C38 1.380(14) .
C37 H37 0.9300 .
C38 H38 0.9300 .
C39 C40 1.367(15) .
C39 H39 0.9300 .
C40 C41 1.364(17) .
C40 H40 0.9300 .
C41 C42 1.357(17) .
C41 H41 0.9300 .
C42 C43 1.386(15) .
C42 H42 0.9300 .
C43 H43 0.9300 .
C44 C45 1.397(14) .
C44 H44 0.9300 .
C45 C46 1.381(16) .
C45 H45 0.9300 .
C46 C47 1.374(16) .
C46 H46 0.9300 .
C47 C48 1.385(14) .
C47 H47 0.9300 .
C48 H48 0.9300 .
C49 C50 1.519(14) .
C50 H50A 0.9600 .
C50 H50B 0.9600 .
C50 H50C 0.9600 .
C51 C52 1.524(15) .
C52 H52A 0.9600 .
C52 H52B 0.9600 .
C52 H52C 0.9600 .
C53 C54 1.530(14) .
C54 H54A 0.9600 .
C54 H54B 0.9600 .
C54 H54C 0.9600 .
C55 C56 1.499(15) .
C56 H56A 0.9600 .
C56 H56B 0.9600 .
C56 H56C 0.9600 .
Na1 O2S 2.263(8) .
Na1 O1S 2.266(9) .
Na1 O3S 2.400(8) .
N9 O26 1.198(11) .
N9 O27 1.249(11) .
N9 O25 1.289(11) .
O1A O9A 1.25(4) .
O1A O12A 1.28(3) .
O1A O18A 1.76(5) .
O2A O7A 1.43(4) .
O2A O3A 1.74(3) .
O2A O19A 1.79(5) .
O3A O21A 1.64(7) .
O3A O17A 1.67(5) .
O4A O5A 0.96(3) .
O4A O6A 1.07(3) .
O5A O5A 1.59(6) 2_775
O7A O21A 1.57(7) .
O8A O13A 1.60(5) .
O9A O12A 0.91(4) .
O9A O13A 1.55(5) .
O9A O16A 1.63(6) .
O9A O18A 1.67(6) .
O9A O11A 1.78(6) .
O10A O17A 1.19(5) .
O11A O12A 1.18(4) .
O11A O13A 1.29(5) .
O11A O16A 1.37(6) .
O12A O16A 0.98(5) .
O12A O18A 1.13(4) .
O12A O13A 1.49(5) .
O16A O18A 0.78(5) .
O17A O19A 1.40(5) .
O17A O20A 1.70(8) 2_666
O19A O20A 0.89(7) 2_666
O20A O19A 0.89(7) 2_666
O20A O17A 1.70(8) 2_666
