# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2004


data_global
_publ_contact_author_email       chyan@chem.pku.edu.cn

_publ_contact_author_name        'Prof. Chun-Hua Yan'
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182
_publ_contact_author_address     
;
State Key Lab of Rare Earth Materials Chemistry and Applications &
PKU-HKU Joint Lab on Rare Earth Materials and Bioinorganic Chemistry,
College of Chemistry and Molecular Engineering,
Peking University,
Beijing 100871,
China
;
_publ_contact_author_phone       86-(10)-62754179
_publ_contact_author_fax         86-(10)-62754179

_publ_section_title              
;
A Novel Mixed-Valence Tetranuclear Square [Co(II)2Co(III)2(IDC)4(bpy)4]2-
with 4,5-Imidazoledicarboxylate bridges (IDC3-)
;
loop_
_publ_author_name
'Chun-Hua Yan'
'En-Qing Gao'
'Zheng He'
'Chuan-Feng Wang'

data_1
_database_code_depnum_ccdc_archive 'CCDC 225921'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H60 Co4 N16 Na2 O28'
_chemical_formula_weight         1734.94

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   15.1152(3)
_cell_length_b                   25.5074(5)
_cell_length_c                   18.7706(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.3476(10)
_cell_angle_gamma                90.00
_cell_volume                     7205.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    33194
_cell_measurement_theta_min      3.395
_cell_measurement_theta_max      27.485

_exptl_crystal_description       hexagonal
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3544
_exptl_absorpt_coefficient_mu    1.012
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.905
_exptl_absorpt_correction_T_max  0.953
_exptl_absorpt_process_details   '(Blessing, 1995, 1997)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'NONIUS KappaCCD Diffractometer'
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean 0.76
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            68626
_diffrn_reflns_av_R_equivalents  0.1111
_diffrn_reflns_av_sigmaI/netI    0.0701
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.41
_diffrn_reflns_theta_max         26.73
_reflns_number_total             7621
_reflns_number_gt                4464
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'KappaCCD (Nonius B. V., 1998)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_reduction        
'HKL Denzo (Otwinowski & Minor, 1997) & maXus (Mackay et al., 1998)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL V5.1 (Sheldrick, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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^)+(0.1245P)^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    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0011(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         7621
_refine_ls_number_parameters     517
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1064
_refine_ls_R_factor_gt           0.0582
_refine_ls_wR_factor_ref         0.1940
_refine_ls_wR_factor_gt          0.1701
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_restrained_S_all      0.964
_refine_ls_shift/su_max          0.001
_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 0.50417(4) 0.33999(2) 0.44801(3) 0.0431(2) Uani 1 1 d . . .
Co2 Co 0.79011(4) 0.49178(2) 0.58477(3) 0.0413(2) Uani 1 1 d . . .
Na1 Na 0.61718(19) 0.34193(11) 0.77542(13) 0.0894(8) Uani 1 1 d . . .
C1 C 0.6626(3) 0.42291(17) 0.4931(2) 0.0409(10) Uani 1 1 d . . .
H1A H 0.6787 0.4314 0.4479 0.049 Uiso 1 1 calc R . .
C2 C 0.5944(3) 0.38850(17) 0.5776(2) 0.0426(10) Uani 1 1 d . . .
C3 C 0.6605(3) 0.42120(17) 0.6086(2) 0.0402(10) Uani 1 1 d . . .
C4 C 0.5265(4) 0.3532(2) 0.6043(3) 0.0576(13) Uani 1 1 d . . .
C5 C 0.6949(3) 0.43986(19) 0.6795(2) 0.0472(11) Uani 1 1 d . . .
C6 C 0.3782(3) 0.44317(18) 0.4350(2) 0.0469(11) Uani 1 1 d . . .
H6A H 0.4194 0.4690 0.4498 0.056 Uiso 1 1 calc R . .
C7 C 0.3210(3) 0.36879(17) 0.4044(2) 0.0430(10) Uani 1 1 d . . .
C8 C 0.3248(3) 0.31104(19) 0.3924(3) 0.0553(12) Uani 1 1 d . . .
C9 C 0.2554(3) 0.40535(17) 0.3988(2) 0.0430(10) Uani 1 1 d . . .
C10 C 0.1587(3) 0.4091(2) 0.3736(3) 0.0520(12) Uani 1 1 d . . .
C11 C 0.5743(4) 0.3995(3) 0.3226(3) 0.0790(19) Uani 1 1 d . . .
H11A H 0.5248 0.4210 0.3244 0.095 Uiso 1 1 calc R . .
C12 C 0.6431(6) 0.4161(4) 0.2812(3) 0.107(3) Uani 1 1 d . . .
H12A H 0.6383 0.4472 0.2554 0.128 Uiso 1 1 calc R . .
C13 C 0.7159(6) 0.3853(6) 0.2804(4) 0.140(5) Uani 1 1 d . . .
H13A H 0.7638 0.3962 0.2564 0.168 Uiso 1 1 calc R . .
C14 C 0.7185(5) 0.3369(5) 0.3160(5) 0.119(3) Uani 1 1 d . . .
H14A H 0.7662 0.3142 0.3134 0.143 Uiso 1 1 calc R . .
C15 C 0.6484(4) 0.3237(3) 0.3550(3) 0.0759(19) Uani 1 1 d . . .
C16 C 0.6509(4) 0.2762(3) 0.3987(4) 0.079(2) Uani 1 1 d . . .
C17 C 0.7090(5) 0.2349(4) 0.3924(5) 0.115(3) Uani 1 1 d . . .
H17A H 0.7468 0.2348 0.3561 0.138 Uiso 1 1 calc R . .
C18 C 0.7103(7) 0.1950(4) 0.4389(8) 0.148(6) Uani 1 1 d . . .
H18A H 0.7513 0.1681 0.4361 0.177 Uiso 1 1 calc R . .
C19 C 0.6510(7) 0.1934(3) 0.4915(7) 0.136(5) Uani 1 1 d . . .
H19A H 0.6515 0.1655 0.5234 0.163 Uiso 1 1 calc R . .
C20 C 0.5914(5) 0.2344(2) 0.4951(4) 0.093(2) Uani 1 1 d . . .
H20A H 0.5508 0.2340 0.5294 0.112 Uiso 1 1 calc R . .
C21 C 0.9169(4) 0.4140(2) 0.6460(3) 0.0603(14) Uani 1 1 d . . .
H21A H 0.8888 0.4169 0.6878 0.072 Uiso 1 1 calc R . .
C22 C 0.9890(4) 0.3813(2) 0.6449(3) 0.0726(17) Uani 1 1 d . . .
H22A H 1.0089 0.3620 0.6853 0.087 Uiso 1 1 calc R . .
C23 C 1.0304(4) 0.3775(2) 0.5846(4) 0.0725(17) Uani 1 1 d . . .
H23A H 1.0801 0.3561 0.5836 0.087 Uiso 1 1 calc R . .
C24 C 0.9998(3) 0.4048(2) 0.5255(3) 0.0620(14) Uani 1 1 d . . .
H24A H 1.0274 0.4020 0.4834 0.074 Uiso 1 1 calc R . .
C25 C 0.9273(3) 0.43678(19) 0.5289(2) 0.0489(11) Uani 1 1 d . . .
C26 C 0.8868(3) 0.4704(2) 0.4693(2) 0.0487(11) Uani 1 1 d . . .
C27 C 0.9111(4) 0.4686(2) 0.3999(3) 0.0670(15) Uani 1 1 d . . .
H27A H 0.9576 0.4472 0.3884 0.080 Uiso 1 1 calc R . .
C28 C 0.8655(5) 0.4989(3) 0.3486(3) 0.0810(19) Uani 1 1 d . . .
H28A H 0.8787 0.4968 0.3013 0.097 Uiso 1 1 calc R . .
C29 C 0.8008(4) 0.5320(3) 0.3673(3) 0.0783(18) Uani 1 1 d . . .
H29A H 0.7707 0.5535 0.3331 0.094 Uiso 1 1 calc R . .
C30 C 0.7802(4) 0.5332(2) 0.4382(3) 0.0645(14) Uani 1 1 d . . .
H30A H 0.7367 0.5562 0.4510 0.077 Uiso 1 1 calc R . .
N1 N 0.5967(2) 0.39020(14) 0.50471(18) 0.0398(8) Uani 1 1 d . . .
N2 N 0.7029(2) 0.44218(14) 0.55406(18) 0.0394(8) Uani 1 1 d . . .
N3 N 0.3990(2) 0.39270(14) 0.4278(2) 0.0446(9) Uani 1 1 d . . .
N4 N 0.2923(2) 0.45237(14) 0.4187(2) 0.0453(9) Uani 1 1 d . . .
N5 N 0.5776(3) 0.3547(2) 0.3588(2) 0.0599(11) Uani 1 1 d . . .
N6 N 0.5919(3) 0.27571(18) 0.4480(3) 0.0694(14) Uani 1 1 d . . .
N7 N 0.8865(2) 0.44137(15) 0.58912(19) 0.0451(9) Uani 1 1 d . . .
N8 N 0.8216(2) 0.50197(15) 0.4884(2) 0.0465(9) Uani 1 1 d . . .
O1 O 0.4787(2) 0.32841(14) 0.55676(18) 0.0603(9) Uani 1 1 d . . .
O2 O 0.5181(3) 0.35136(19) 0.67058(19) 0.0863(14) Uani 1 1 d . . .
O3 O 0.7595(2) 0.47369(13) 0.67818(16) 0.0498(8) Uani 1 1 d . . .
O4 O 0.6673(3) 0.42442(17) 0.73587(18) 0.0744(12) Uani 1 1 d . . .
O5 O 0.4014(2) 0.29025(13) 0.4065(2) 0.0619(9) Uani 1 1 d . . .
O6 O 0.2568(3) 0.28615(15) 0.3727(3) 0.0877(14) Uani 1 1 d . . .
O7 O 0.1273(2) 0.45619(13) 0.37818(17) 0.0514(8) Uani 1 1 d . . .
O8 O 0.1136(3) 0.37143(16) 0.3519(3) 0.0835(13) Uani 1 1 d . . .
O9 O 0.7777(14) 0.3174(8) 0.7750(7) 0.398(10) Uani 1 1 d . . .
O10 O 0.6241(8) 0.2501(4) 0.7613(5) 0.232(5) Uani 1 1 d . . .
O11 O 0.6929(4) 0.3449(3) 0.9030(3) 0.139(2) Uani 1 1 d . . .
O12 O 0.3394(5) 0.1994(2) 0.4920(4) 0.160(3) Uani 1 1 d . . .
O13 O 0.9228(6) 0.2724(3) 0.7843(3) 0.102(3) Uani 0.6032(15) 1 d P . .
O14 O 0.5000 0.4755(6) 0.7500 0.115(6) Uiso 0.540(17) 2 d SP . .
O15 O 0.552(2) 0.1139(14) 0.7233(17) 0.075(13) Uiso 0.138(16) 1 d P . .
O15' O 0.5611(13) 0.1480(10) 0.6955(11) 0.117(10) Uiso 0.31(2) 1 d P . .
O16 O 0.5514(17) 0.2084(11) 0.6586(11) 0.297(16) Uani 0.55(2) 1 d P . .
O17 O 0.4415(19) 0.4747(11) 0.6199(15) 0.065(10) Uiso 0.129(8) 1 d P . .

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 0.0381(4) 0.0426(4) 0.0475(4) -0.0075(3) -0.0015(3) 0.0043(3)
Co2 0.0322(3) 0.0451(4) 0.0455(4) -0.0012(3) -0.0013(2) 0.0026(3)
Na1 0.0863(18) 0.110(2) 0.0731(15) 0.0175(14) 0.0120(13) -0.0076(15)
C1 0.036(2) 0.053(3) 0.033(2) -0.0003(19) 0.0023(17) 0.001(2)
C2 0.042(3) 0.047(3) 0.040(2) -0.0018(19) 0.0071(19) 0.000(2)
C3 0.041(2) 0.042(2) 0.038(2) -0.0008(18) 0.0063(18) 0.0044(19)
C4 0.057(3) 0.065(3) 0.051(3) 0.003(2) 0.006(2) -0.015(3)
C5 0.047(3) 0.054(3) 0.041(2) -0.006(2) 0.002(2) -0.001(2)
C6 0.033(2) 0.047(3) 0.059(3) -0.007(2) -0.002(2) 0.000(2)
C7 0.036(2) 0.045(3) 0.047(2) -0.0008(19) 0.0013(19) -0.0020(19)
C8 0.049(3) 0.048(3) 0.067(3) -0.011(2) 0.000(2) -0.004(2)
C9 0.030(2) 0.047(3) 0.052(3) -0.005(2) 0.0027(19) -0.0054(19)
C10 0.032(2) 0.058(3) 0.065(3) -0.007(2) -0.002(2) -0.001(2)
C11 0.064(4) 0.127(6) 0.046(3) 0.003(3) 0.002(3) -0.015(4)
C12 0.082(5) 0.185(9) 0.051(4) 0.025(4) -0.004(3) -0.017(6)
C13 0.080(6) 0.290(16) 0.052(4) -0.025(6) 0.013(4) -0.037(8)
C14 0.057(4) 0.225(11) 0.075(5) -0.050(6) 0.010(4) 0.012(6)
C15 0.043(3) 0.127(6) 0.057(3) -0.043(4) -0.001(3) 0.011(3)
C16 0.042(3) 0.095(5) 0.096(5) -0.054(4) -0.013(3) 0.017(3)
C17 0.076(5) 0.112(7) 0.151(8) -0.070(6) -0.025(5) 0.046(5)
C18 0.078(6) 0.109(8) 0.242(14) -0.093(9) -0.060(7) 0.042(6)
C19 0.109(7) 0.042(4) 0.236(12) -0.021(5) -0.097(8) 0.013(4)
C20 0.073(4) 0.048(3) 0.149(6) -0.002(4) -0.045(4) 0.001(3)
C21 0.063(3) 0.060(3) 0.056(3) 0.005(2) -0.008(2) 0.014(3)
C22 0.074(4) 0.070(4) 0.070(4) 0.001(3) -0.015(3) 0.022(3)
C23 0.050(3) 0.069(4) 0.097(5) -0.013(3) -0.007(3) 0.022(3)
C24 0.043(3) 0.065(3) 0.079(4) -0.006(3) 0.009(3) 0.006(2)
C25 0.037(3) 0.057(3) 0.053(3) -0.007(2) 0.003(2) -0.002(2)
C26 0.037(3) 0.059(3) 0.050(3) -0.002(2) 0.003(2) -0.004(2)
C27 0.070(4) 0.076(4) 0.055(3) -0.001(3) 0.008(3) -0.005(3)
C28 0.080(5) 0.104(5) 0.060(3) 0.003(3) 0.009(3) -0.022(4)
C29 0.074(4) 0.099(5) 0.058(3) 0.032(3) -0.012(3) -0.017(4)
C30 0.047(3) 0.075(4) 0.070(3) 0.023(3) -0.003(3) 0.000(3)
N1 0.038(2) 0.045(2) 0.0367(19) -0.0009(15) 0.0028(15) 0.0023(16)
N2 0.037(2) 0.0397(19) 0.0407(19) -0.0011(15) 0.0018(15) -0.0004(16)
N3 0.036(2) 0.042(2) 0.055(2) -0.0044(17) 0.0001(16) 0.0012(16)
N4 0.033(2) 0.042(2) 0.059(2) -0.0023(17) -0.0017(17) -0.0006(16)
N5 0.048(3) 0.087(3) 0.044(2) -0.018(2) 0.0018(18) -0.003(2)
N6 0.054(3) 0.054(3) 0.094(3) -0.026(2) -0.025(3) 0.011(2)
N7 0.039(2) 0.050(2) 0.046(2) 0.0017(17) -0.0003(16) 0.0033(17)
N8 0.033(2) 0.056(2) 0.049(2) 0.0051(18) -0.0028(16) -0.0045(17)
O1 0.063(2) 0.065(2) 0.052(2) 0.0008(17) -0.0002(17) -0.0230(18)
O2 0.092(3) 0.123(4) 0.045(2) 0.003(2) 0.011(2) -0.049(3)
O3 0.0471(19) 0.057(2) 0.0450(17) -0.0083(15) 0.0022(14) -0.0019(16)
O4 0.080(3) 0.104(3) 0.0400(19) -0.0068(19) 0.0110(18) -0.028(2)
O5 0.048(2) 0.0477(19) 0.087(2) -0.0170(18) -0.0082(18) 0.0064(16)
O6 0.048(2) 0.059(2) 0.152(4) -0.025(2) -0.016(2) -0.0101(19)
O7 0.0337(17) 0.054(2) 0.065(2) -0.0041(16) -0.0066(14) 0.0028(15)
O8 0.045(2) 0.063(2) 0.137(4) -0.023(2) -0.021(2) -0.0084(19)
O9 0.46(3) 0.48(2) 0.204(12) -0.044(14) 0.061(15) 0.07(2)
O10 0.297(13) 0.189(9) 0.199(9) -0.016(7) -0.031(8) 0.125(9)
O11 0.109(4) 0.215(7) 0.095(4) 0.013(4) 0.017(3) -0.046(4)
O12 0.176(6) 0.108(4) 0.215(7) 0.032(5) 0.114(6) 0.037(4)
O13 0.181(9) 0.067(4) 0.049(4) 0.020(3) -0.024(4) -0.055(5)
O16 0.33(3) 0.38(4) 0.202(18) 0.029(19) 0.165(19) -0.06(2)

_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 N3 2.089(4) . ?
Co1 O5 2.099(3) . ?
Co1 N6 2.109(4) . ?
Co1 N1 2.110(4) . ?
Co1 N5 2.127(4) . ?
Co1 O1 2.133(3) . ?
Co2 N2 1.878(3) . ?
Co2 N4 1.890(4) 5_666 ?
Co2 O7 1.908(3) 5_666 ?
Co2 O3 1.911(3) . ?
Co2 N8 1.931(4) . ?
Co2 N7 1.939(4) . ?
Na1 O10 2.361(10) . ?
Na1 O2 2.372(5) . ?
Na1 O2 2.377(5) 2_656 ?
Na1 O4 2.378(5) . ?
Na1 O9 2.51(2) . ?
Na1 O11 2.558(7) . ?
Na1 Na1 3.582(6) 2_656 ?
C1 N1 1.333(5) . ?
C1 N2 1.339(5) . ?
C2 N1 1.372(5) . ?
C2 C3 1.387(6) . ?
C2 C4 1.489(6) . ?
C3 N2 1.367(5) . ?
C3 C5 1.462(6) . ?
C4 O2 1.263(6) . ?
C4 O1 1.264(6) . ?
C5 O4 1.237(6) . ?
C5 O3 1.305(6) . ?
C6 N4 1.327(5) . ?
C6 N3 1.335(6) . ?
C7 C9 1.358(6) . ?
C7 N3 1.364(5) . ?
C7 C8 1.492(6) . ?
C8 O6 1.235(6) . ?
C8 O5 1.279(6) . ?
C9 N4 1.360(5) . ?
C9 C10 1.496(6) . ?
C10 O8 1.226(6) . ?
C10 O7 1.298(6) . ?
C11 N5 1.329(8) . ?
C11 C12 1.419(9) . ?
C12 C13 1.352(13) . ?
C13 C14 1.403(14) . ?
C14 C15 1.385(11) . ?
C15 N5 1.337(7) . ?
C15 C16 1.462(10) . ?
C16 N6 1.345(8) . ?
C16 C17 1.382(9) . ?
C17 C18 1.339(16) . ?
C18 C19 1.395(16) . ?
C19 C20 1.387(10) . ?
C20 N6 1.375(8) . ?
C21 N7 1.322(6) . ?
C21 C22 1.374(8) . ?
C22 C23 1.347(8) . ?
C23 C24 1.356(8) . ?
C24 C25 1.372(7) . ?
C25 N7 1.342(6) . ?
C25 C26 1.495(7) . ?
C26 N8 1.347(6) . ?
C26 C27 1.386(7) . ?
C27 C28 1.369(8) . ?
C28 C29 1.363(9) . ?
C29 C30 1.396(8) . ?
C30 N8 1.343(6) . ?
N4 Co2 1.890(4) 5_666 ?
O2 Na1 2.377(5) 2_656 ?
O7 Co2 1.908(3) 5_666 ?
O15 O15' 1.03(3) . ?
O15' O16 1.69(3) . ?

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
N3 Co1 O5 78.31(14) . . ?
N3 Co1 N6 165.50(15) . . ?
O5 Co1 N6 88.51(15) . . ?
N3 Co1 N1 99.10(14) . . ?
O5 Co1 N1 170.83(14) . . ?
N6 Co1 N1 94.84(15) . . ?
N3 Co1 N5 100.80(17) . . ?
O5 Co1 N5 103.72(16) . . ?
N6 Co1 N5 76.3(2) . . ?
N1 Co1 N5 85.39(15) . . ?
N3 Co1 O1 93.49(15) . . ?
O5 Co1 O1 94.50(14) . . ?
N6 Co1 O1 93.55(19) . . ?
N1 Co1 O1 76.80(13) . . ?
N5 Co1 O1 158.73(15) . . ?
N2 Co2 N4 93.20(15) . 5_666 ?
N2 Co2 O7 175.35(14) . 5_666 ?
N4 Co2 O7 83.96(14) 5_666 5_666 ?
N2 Co2 O3 84.03(14) . . ?
N4 Co2 O3 89.89(15) 5_666 . ?
O7 Co2 O3 92.27(14) 5_666 . ?
N2 Co2 N8 91.73(15) . . ?
N4 Co2 N8 94.92(16) 5_666 . ?
O7 Co2 N8 92.18(15) 5_666 . ?
O3 Co2 N8 173.76(15) . . ?
N2 Co2 N7 93.96(16) . . ?
N4 Co2 N7 172.61(16) 5_666 . ?
O7 Co2 N7 89.01(15) 5_666 . ?
O3 Co2 N7 92.67(15) . . ?
N8 Co2 N7 83.04(16) . . ?
O10 Na1 O2 92.2(3) . . ?
O10 Na1 O2 101.3(3) . 2_656 ?
O2 Na1 O2 80.90(16) . 2_656 ?
O10 Na1 O4 145.5(3) . . ?
O2 Na1 O4 81.16(16) . . ?
O2 Na1 O4 110.82(19) 2_656 . ?
O10 Na1 O9 72.5(6) . . ?
O2 Na1 O9 124.0(3) . . ?
O2 Na1 O9 153.9(4) 2_656 . ?
O4 Na1 O9 83.3(5) . . ?
O10 Na1 O11 96.5(3) . . ?
O2 Na1 O11 165.2(2) . . ?
O2 Na1 O11 85.73(19) 2_656 . ?
O4 Na1 O11 98.0(2) . . ?
O9 Na1 O11 70.2(4) . . ?
O10 Na1 Na1 91.3(3) . 2_656 ?
O2 Na1 Na1 41.10(11) . 2_656 ?
O2 Na1 Na1 40.99(11) 2_656 2_656 ?
O4 Na1 Na1 104.65(13) . 2_656 ?
O9 Na1 Na1 158.9(4) . 2_656 ?
O11 Na1 Na1 126.50(19) . 2_656 ?
N1 C1 N2 112.2(4) . . ?
N1 C2 C3 108.4(4) . . ?
N1 C2 C4 115.9(4) . . ?
C3 C2 C4 135.6(4) . . ?
N2 C3 C2 106.8(3) . . ?
N2 C3 C5 113.7(4) . . ?
C2 C3 C5 139.4(4) . . ?
O2 C4 O1 125.0(5) . . ?
O2 C4 C2 119.4(4) . . ?
O1 C4 C2 115.5(4) . . ?
O4 C5 O3 122.6(4) . . ?
O4 C5 C3 123.7(4) . . ?
O3 C5 C3 113.6(4) . . ?
N4 C6 N3 112.4(4) . . ?
C9 C7 N3 108.7(4) . . ?
C9 C7 C8 134.8(4) . . ?
N3 C7 C8 116.5(4) . . ?
O6 C8 O5 124.1(5) . . ?
O6 C8 C7 120.7(5) . . ?
O5 C8 C7 115.2(4) . . ?
C7 C9 N4 107.8(4) . . ?
C7 C9 C10 138.8(4) . . ?
N4 C9 C10 113.2(4) . . ?
O8 C10 O7 123.5(4) . . ?
O8 C10 C9 123.5(5) . . ?
O7 C10 C9 113.0(4) . . ?
N5 C11 C12 122.7(7) . . ?
C13 C12 C11 118.2(9) . . ?
C12 C13 C14 119.5(8) . . ?
C15 C14 C13 118.5(9) . . ?
N5 C15 C14 122.7(8) . . ?
N5 C15 C16 116.1(6) . . ?
C14 C15 C16 121.1(7) . . ?
N6 C16 C17 121.2(8) . . ?
N6 C16 C15 114.1(5) . . ?
C17 C16 C15 124.6(8) . . ?
C18 C17 C16 119.7(10) . . ?
C17 C18 C19 120.8(9) . . ?
C20 C19 C18 118.4(10) . . ?
N6 C20 C19 120.2(9) . . ?
N7 C21 C22 121.7(5) . . ?
C23 C22 C21 119.2(5) . . ?
C22 C23 C24 120.1(5) . . ?
C23 C24 C25 118.7(5) . . ?
N7 C25 C24 121.6(5) . . ?
N7 C25 C26 113.1(4) . . ?
C24 C25 C26 125.3(5) . . ?
N8 C26 C27 122.3(5) . . ?
N8 C26 C25 113.7(4) . . ?
C27 C26 C25 124.0(5) . . ?
C28 C27 C26 118.8(6) . . ?
C29 C28 C27 119.7(6) . . ?
C28 C29 C30 119.3(6) . . ?
N8 C30 C29 121.6(6) . . ?
C1 N1 C2 105.8(3) . . ?
C1 N1 Co1 140.1(3) . . ?
C2 N1 Co1 114.0(3) . . ?
C1 N2 C3 106.8(4) . . ?
C1 N2 Co2 139.5(3) . . ?
C3 N2 Co2 113.5(3) . . ?
C6 N3 C7 105.0(4) . . ?
C6 N3 Co1 141.7(3) . . ?
C7 N3 Co1 113.0(3) . . ?
C6 N4 C9 106.0(4) . . ?
C6 N4 Co2 140.3(3) . 5_666 ?
C9 N4 Co2 113.7(3) . 5_666 ?
C11 N5 C15 118.3(6) . . ?
C11 N5 Co1 123.9(4) . . ?
C15 N5 Co1 114.6(4) . . ?
C16 N6 C20 119.6(6) . . ?
C16 N6 Co1 116.8(5) . . ?
C20 N6 Co1 123.6(5) . . ?
C21 N7 C25 118.8(4) . . ?
C21 N7 Co2 126.0(3) . . ?
C25 N7 Co2 115.1(3) . . ?
C30 N8 C26 118.2(4) . . ?
C30 N8 Co2 126.7(4) . . ?
C26 N8 Co2 114.8(3) . . ?
C4 O1 Co1 117.7(3) . . ?
C4 O2 Na1 135.0(4) . . ?
C4 O2 Na1 126.4(4) . 2_656 ?
Na1 O2 Na1 97.92(16) . 2_656 ?
C5 O3 Co2 115.0(3) . . ?
C5 O4 Na1 133.7(3) . . ?
C8 O5 Co1 116.8(3) . . ?
C10 O7 Co2 115.9(3) . 5_666 ?
O15 O15' O16 165(3) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.73
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.957
_refine_diff_density_min         -0.584
_refine_diff_density_rms         0.109