# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Xiao-Ming Chen'
_publ_contact_author_email       CXM@MAIL.SYSU.EDU.CN

_publ_section_title              
;
Porous Ionic/Molecular Crystal Composed of Highly Symmetric Magnetic Clusters
;
loop_
_publ_author_name
'Xiao-Ming Chen'
'Xiao-Ning Cheng'
'Jian-Bin Lin'
'Wei Xue'

# Attachment '1_10_27.txt'

data_1
_database_code_depnum_ccdc_archive 'CCDC 725582'
#TrackingRef '1_10_27.txt'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C108 H96 Co8 N14 O31'
_chemical_formula_weight         2557.43

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           cubic
_symmetry_space_group_name_H-M   Fd-3m

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+3/4, -y+1/4, z+1/2'
'-x+1/4, y+1/2, -z+3/4'
'x+1/2, -y+3/4, -z+1/4'
'z, x, y'
'z+1/2, -x+3/4, -y+1/4'
'-z+3/4, -x+1/4, y+1/2'
'-z+1/4, x+1/2, -y+3/4'
'y, z, x'
'-y+1/4, z+1/2, -x+3/4'
'y+1/2, -z+3/4, -x+1/4'
'-y+3/4, -z+1/4, x+1/2'
'y+3/4, x+1/4, -z+1/2'
'-y, -x, -z'
'y+1/4, -x+1/2, z+3/4'
'-y+1/2, x+3/4, z+1/4'
'x+3/4, z+1/4, -y+1/2'
'-x+1/2, z+3/4, y+1/4'
'-x, -z, -y'
'x+1/4, -z+1/2, y+3/4'
'z+3/4, y+1/4, -x+1/2'
'z+1/4, -y+1/2, x+3/4'
'-z+1/2, y+3/4, x+1/4'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x+3/4, -y+3/4, z+1'
'-x+1/4, y+1, -z+5/4'
'x+1/2, -y+5/4, -z+3/4'
'z, x+1/2, y+1/2'
'z+1/2, -x+5/4, -y+3/4'
'-z+3/4, -x+3/4, y+1'
'-z+1/4, x+1, -y+5/4'
'y, z+1/2, x+1/2'
'-y+1/4, z+1, -x+5/4'
'y+1/2, -z+5/4, -x+3/4'
'-y+3/4, -z+3/4, x+1'
'y+3/4, x+3/4, -z+1'
'-y, -x+1/2, -z+1/2'
'y+1/4, -x+1, z+5/4'
'-y+1/2, x+5/4, z+3/4'
'x+3/4, z+3/4, -y+1'
'-x+1/2, z+5/4, y+3/4'
'-x, -z+1/2, -y+1/2'
'x+1/4, -z+1, y+5/4'
'z+3/4, y+3/4, -x+1'
'z+1/4, -y+1, x+5/4'
'-z+1/2, y+5/4, x+3/4'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+5/4, -y+1/4, z+1'
'-x+3/4, y+1/2, -z+5/4'
'x+1, -y+3/4, -z+3/4'
'z+1/2, x, y+1/2'
'z+1, -x+3/4, -y+3/4'
'-z+5/4, -x+1/4, y+1'
'-z+3/4, x+1/2, -y+5/4'
'y+1/2, z, x+1/2'
'-y+3/4, z+1/2, -x+5/4'
'y+1, -z+3/4, -x+3/4'
'-y+5/4, -z+1/4, x+1'
'y+5/4, x+1/4, -z+1'
'-y+1/2, -x, -z+1/2'
'y+3/4, -x+1/2, z+5/4'
'-y+1, x+3/4, z+3/4'
'x+5/4, z+1/4, -y+1'
'-x+1, z+3/4, y+3/4'
'-x+1/2, -z, -y+1/2'
'x+3/4, -z+1/2, y+5/4'
'z+5/4, y+1/4, -x+1'
'z+3/4, -y+1/2, x+5/4'
'-z+1, y+3/4, x+3/4'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-x+5/4, -y+3/4, z+1/2'
'-x+3/4, y+1, -z+3/4'
'x+1, -y+5/4, -z+1/4'
'z+1/2, x+1/2, y'
'z+1, -x+5/4, -y+1/4'
'-z+5/4, -x+3/4, y+1/2'
'-z+3/4, x+1, -y+3/4'
'y+1/2, z+1/2, x'
'-y+3/4, z+1, -x+3/4'
'y+1, -z+5/4, -x+1/4'
'-y+5/4, -z+3/4, x+1/2'
'y+5/4, x+3/4, -z+1/2'
'-y+1/2, -x+1/2, -z'
'y+3/4, -x+1, z+3/4'
'-y+1, x+5/4, z+1/4'
'x+5/4, z+3/4, -y+1/2'
'-x+1, z+5/4, y+1/4'
'-x+1/2, -z+1/2, -y'
'x+3/4, -z+1, y+3/4'
'z+5/4, y+3/4, -x+1/2'
'z+3/4, -y+1, x+3/4'
'-z+1, y+5/4, x+1/4'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'x-3/4, y-1/4, -z-1/2'
'x-1/4, -y-1/2, z-3/4'
'-x-1/2, y-3/4, z-1/4'
'-z, -x, -y'
'-z-1/2, x-3/4, y-1/4'
'z-3/4, x-1/4, -y-1/2'
'z-1/4, -x-1/2, y-3/4'
'-y, -z, -x'
'y-1/4, -z-1/2, x-3/4'
'-y-1/2, z-3/4, x-1/4'
'y-3/4, z-1/4, -x-1/2'
'-y-3/4, -x-1/4, z-1/2'
'y, x, z'
'-y-1/4, x-1/2, -z-3/4'
'y-1/2, -x-3/4, -z-1/4'
'-x-3/4, -z-1/4, y-1/2'
'x-1/2, -z-3/4, -y-1/4'
'x, z, y'
'-x-1/4, z-1/2, -y-3/4'
'-z-3/4, -y-1/4, x-1/2'
'-z-1/4, y-1/2, -x-3/4'
'z-1/2, -y-3/4, -x-1/4'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x-3/4, y+1/4, -z'
'x-1/4, -y, z-1/4'
'-x-1/2, y-1/4, z+1/4'
'-z, -x+1/2, -y+1/2'
'-z-1/2, x-1/4, y+1/4'
'z-3/4, x+1/4, -y'
'z-1/4, -x, y-1/4'
'-y, -z+1/2, -x+1/2'
'y-1/4, -z, x-1/4'
'-y-1/2, z-1/4, x+1/4'
'y-3/4, z+1/4, -x'
'-y-3/4, -x+1/4, z'
'y, x+1/2, z+1/2'
'-y-1/4, x, -z-1/4'
'y-1/2, -x-1/4, -z+1/4'
'-x-3/4, -z+1/4, y'
'x-1/2, -z-1/4, -y+1/4'
'x, z+1/2, y+1/2'
'-x-1/4, z, -y-1/4'
'-z-3/4, -y+1/4, x'
'-z-1/4, y, -x-1/4'
'z-1/2, -y-1/4, -x+1/4'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-1/4, -z'
'x+1/4, -y-1/2, z-1/4'
'-x, y-3/4, z+1/4'
'-z+1/2, -x, -y+1/2'
'-z, x-3/4, y+1/4'
'z-1/4, x-1/4, -y'
'z+1/4, -x-1/2, y-1/4'
'-y+1/2, -z, -x+1/2'
'y+1/4, -z-1/2, x-1/4'
'-y, z-3/4, x+1/4'
'y-1/4, z-1/4, -x'
'-y-1/4, -x-1/4, z'
'y+1/2, x, z+1/2'
'-y+1/4, x-1/2, -z-1/4'
'y, -x-3/4, -z+1/4'
'-x-1/4, -z-1/4, y'
'x, -z-3/4, -y+1/4'
'x+1/2, z, y+1/2'
'-x+1/4, z-1/2, -y-1/4'
'-z-1/4, -y-1/4, x'
'-z+1/4, y-1/2, -x-1/4'
'z, -y-3/4, -x+1/4'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'x-1/4, y+1/4, -z-1/2'
'x+1/4, -y, z-3/4'
'-x, y-1/4, z-1/4'
'-z+1/2, -x+1/2, -y'
'-z, x-1/4, y-1/4'
'z-1/4, x+1/4, -y-1/2'
'z+1/4, -x, y-3/4'
'-y+1/2, -z+1/2, -x'
'y+1/4, -z, x-3/4'
'-y, z-1/4, x-1/4'
'y-1/4, z+1/4, -x-1/2'
'-y-1/4, -x+1/4, z-1/2'
'y+1/2, x+1/2, z'
'-y+1/4, x, -z-3/4'
'y, -x-1/4, -z-1/4'
'-x-1/4, -z+1/4, y-1/2'
'x, -z-1/4, -y-1/4'
'x+1/2, z+1/2, y'
'-x+1/4, z, -y-3/4'
'-z-1/4, -y+1/4, x-1/2'
'-z+1/4, y, -x-3/4'
'z, -y-1/4, -x-1/4'
'z+1/2, y+1/2, x'

_cell_length_a                   27.7690(10)
_cell_length_b                   27.7690(10)
_cell_length_c                   27.7690(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     21413.2(13)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2265
_cell_measurement_theta_min      2.432
_cell_measurement_theta_max      18.456

_exptl_crystal_description       block
_exptl_crystal_colour            'dark green'
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             10448
_exptl_absorpt_coefficient_mu    1.295
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7637
_exptl_absorpt_correction_T_max  0.7817
_exptl_absorpt_process_details   SADABS

_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  CCD
_diffrn_measurement_method       '/w scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20145
_diffrn_reflns_av_R_equivalents  0.0800
_diffrn_reflns_av_sigmaI/netI    0.0279
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.27
_diffrn_reflns_theta_max         25.98
_reflns_number_total             1049
_reflns_number_gt                851
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART Bruker AXS Inc., 1998.'
_computing_cell_refinement       'SAINT+ Ver. 6.22, Bruker AXS Inc., 2001.'
_computing_data_reduction        'SAINT+ Ver. 6.22, Bruker AXS Inc., 2001.'
_computing_structure_solution    'SHELXTL Ver. 6.12, (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXTL Ver. 6.12, (Sheldrick, 2000)'
_computing_molecular_graphics    'SHELXTL Ver. 6.12, (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL Ver. 6.12, (Sheldrick, 2000)'

_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.

Due to no strong interaction with the host clusters, the nitrate
anion and lattice water molecules, having low occupancies, are highly
disordered, so these atoms cannot be refined anisotropically. The
occupanies of the anion and guest water molecules are determined
by combination of the results from IR, TGA, and EA, as well as
charge balance consideration. The alerts of A and B in checkcif
report are caused by the disorder. The hydrogen atoms of the water
molecules with distorder and low partial occupancies are not located.
;

_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^)+(0.0769P)^2^+174.1030P] 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         1049
_refine_ls_number_parameters     110
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0523
_refine_ls_wR_factor_ref         0.1575
_refine_ls_wR_factor_gt          0.1463
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.092
_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 0.20119(3) 0.20119(3) 0.20119(3) 0.0406(4) Uani 1 6 d S . .
Co2 Co 0.16562(3) 0.16562(3) 0.08438(3) 0.0386(4) Uani 1 6 d S . .
N1 N 0.27721(18) 0.19892(13) 0.19892(13) 0.0512(13) Uani 1 2 d S . .
O1 O 0.21699(18) 0.18517(19) 0.12817(19) 0.0448(13) Uani 0.50 1 d P . .
O2 O 0.1250 0.1250 0.1250 0.038(3) Uani 1 24 d S . .
O3 O 0.3304(15) 0.3304(15) 0.2751(15) 0.47(3) Uiso 0.50 2 d SPDU A 1
C1 C 0.3060(3) 0.1999(3) 0.2394(3) 0.059(2) Uani 0.50 1 d P . .
H1A H 0.2911 0.1990 0.2706 0.071 Uiso 0.50 1 d PR . .
C2 C 0.3560(3) 0.1996(4) 0.2357(4) 0.071(3) Uani 0.50 1 d P . .
H2A H 0.3753 0.2044 0.2639 0.085 Uiso 0.50 1 d PR . .
C3 C 0.3763(3) 0.1936(2) 0.1936(2) 0.070(2) Uani 1 2 d S . .
H3A H 0.4107 0.1913 0.1913 0.085 Uiso 1 2 d SR . .
C4 C 0.3468(3) 0.1913(3) 0.1498(3) 0.051(2) Uani 0.50 1 d P . .
C5 C 0.2971(3) 0.1909(3) 0.1581(3) 0.0412(17) Uani 0.50 1 d P . .
C6 C 0.2645(3) 0.1862(3) 0.1179(3) 0.0413(17) Uani 0.50 1 d P . .
C7 C 0.2830(2) 0.18054(17) 0.06946(17) 0.0570(16) Uani 1 2 d S . .
H7A H 0.2626 0.1739 0.0425 0.068 Uiso 0.50 1 d PR . .
C8 C 0.3338(3) 0.18426(19) 0.06574(19) 0.0619(18) Uani 1 2 d S . .
H8A H 0.3472 0.1865 0.0337 0.074 Uiso 0.50 1 d PR . .
C9 C 0.3648(3) 0.1880(4) 0.1025(4) 0.064(3) Uani 0.50 1 d P . .
H9A H 0.3988 0.1850 0.0969 0.077 Uiso 0.50 1 d PR . .
N2 N 0.312(3) 0.312(3) 0.312(3) 0.35(4) Uiso 0.50 6 d SPDU A 1
O1W O 0.2866(7) 0.4634(7) 0.2866(7) 0.23(3) Uiso 0.50 6 d SPU B 2
O2W O 0.3750 0.3750 0.3750 0.19(3) Uiso 0.48 24 d SP C 3
O3W O 0.3335(8) 0.3806(10) 0.2433(10) 0.222(12) Uiso 0.31 1 d PU D 4
O4W O 0.260(7) 0.479(3) 0.271(3) 0.22(4) Uiso 0.17 2 d SPDU . 5

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 0.0406(4) 0.0406(4) 0.0406(4) -0.0018(3) -0.0018(3) -0.0018(3)
Co2 0.0386(4) 0.0386(4) 0.0386(4) 0.0002(3) 0.0002(3) -0.0002(3)
N1 0.046(3) 0.0541(19) 0.0541(19) -0.007(2) -0.0040(17) -0.0040(17)
O1 0.038(3) 0.052(3) 0.045(3) -0.007(2) 0.003(2) -0.001(2)
O2 0.038(3) 0.038(3) 0.038(3) 0.000 0.000 0.000
C1 0.057(6) 0.064(6) 0.056(6) -0.001(5) -0.006(4) -0.005(4)
C2 0.052(6) 0.094(8) 0.067(7) -0.006(5) -0.021(5) 0.000(5)
C3 0.044(4) 0.084(3) 0.084(3) -0.002(4) -0.005(3) -0.005(3)
C4 0.039(4) 0.052(5) 0.063(6) 0.005(4) -0.001(4) -0.005(4)
C5 0.039(4) 0.036(4) 0.049(5) 0.001(3) 0.002(3) -0.002(3)
C6 0.039(4) 0.036(4) 0.049(4) 0.001(3) 0.003(3) 0.000(3)
C7 0.054(4) 0.058(2) 0.058(2) 0.004(3) 0.004(2) -0.004(2)
C8 0.058(4) 0.064(3) 0.064(3) 0.001(3) 0.010(2) -0.010(2)
C9 0.041(5) 0.078(7) 0.074(7) 0.003(5) 0.012(5) 0.003(5)

_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 N1 2.113(5) 5 ?
Co1 N1 2.113(5) . ?
Co1 N1 2.113(5) 9 ?
Co1 O1 2.122(5) 110 ?
Co1 O1 2.122(5) 115 ?
Co1 O1 2.122(5) . ?
Co1 O1 2.122(5) 5 ?
Co1 O1 2.122(5) 9 ?
Co1 O1 2.122(5) 120 ?
Co2 O1 1.952(5) 190_556 ?
Co2 O1 1.952(5) 83_445 ?
Co2 O1 1.952(5) 162_565 ?
Co2 O1 1.952(5) . ?
Co2 O1 1.952(5) 32_544 ?
Co2 O1 1.952(5) 110 ?
Co2 O2 1.9537(13) . ?
N1 C5 1.279(9) 115 ?
N1 C5 1.279(9) . ?
N1 C1 1.379(10) . ?
N1 C1 1.379(10) 115 ?
O1 O1 1.250(10) 110 ?
O1 C6 1.350(9) . ?
O2 Co2 1.9537(13) 50_454 ?
O2 Co2 1.9537(13) 76_445 ?
O2 Co2 1.9537(13) 27_544 ?
O3 N2 1.253(10) . ?
C1 C2 1.392(13) . ?
C1 C1 1.548(19) 115 ?
C1 H1A 0.9603 . ?
C2 C3 1.307(12) . ?
C2 C2 1.42(2) 115 ?
C2 H2A 0.9598 . ?
C3 C2 1.307(12) 115 ?
C3 C4 1.467(10) 115 ?
C3 C4 1.467(10) . ?
C3 H3A 0.9600 . ?
C4 C5 1.399(11) . ?
C4 C9 1.409(13) . ?
C4 C4 1.628(17) 115 ?
C5 C5 1.287(15) 115 ?
C5 C6 1.443(11) . ?
C6 C7 1.449(9) . ?
C7 C8 1.418(9) . ?
C7 C6 1.449(9) 162_565 ?
C7 H7A 0.9577 . ?
C8 C9 1.339(11) . ?
C8 C9 1.339(11) 162_565 ?
C8 H8A 0.9673 . ?
C9 C9 1.59(2) 162_565 ?
C9 H9A 0.9600 . ?
N2 O3 1.253(10) 5 ?
N2 O3 1.253(10) 9 ?
O3W O3W 1.41(5) 157_665 ?
O4W O4W 1.67(7) 102_665 ?
O4W O4W 1.67(7) 180_556 ?
O4W O4W 1.73(11) 145_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
N1 Co1 N1 93.36(19) 5 . ?
N1 Co1 N1 93.36(19) 5 9 ?
N1 Co1 N1 93.36(19) . 9 ?
N1 Co1 O1 76.03(18) 5 110 ?
N1 Co1 O1 100.79(16) . 110 ?
N1 Co1 O1 162.69(15) 9 110 ?
N1 Co1 O1 162.69(15) 5 115 ?
N1 Co1 O1 76.03(18) . 115 ?
N1 Co1 O1 100.79(16) 9 115 ?
O1 Co1 O1 92.3(2) 110 115 ?
N1 Co1 O1 100.79(16) 5 . ?
N1 Co1 O1 76.03(18) . . ?
N1 Co1 O1 162.69(15) 9 . ?
O1 Co1 O1 34.3(3) 110 . ?
O1 Co1 O1 63.7(3) 115 . ?
N1 Co1 O1 76.03(18) 5 5 ?
N1 Co1 O1 162.69(15) . 5 ?
N1 Co1 O1 100.79(16) 9 5 ?
O1 Co1 O1 63.7(3) 110 5 ?
O1 Co1 O1 110.6(3) 115 5 ?
O1 Co1 O1 92.3(2) . 5 ?
N1 Co1 O1 162.69(15) 5 9 ?
N1 Co1 O1 100.79(16) . 9 ?
N1 Co1 O1 76.03(18) 9 9 ?
O1 Co1 O1 110.6(3) 110 9 ?
O1 Co1 O1 34.3(3) 115 9 ?
O1 Co1 O1 92.3(2) . 9 ?
O1 Co1 O1 92.3(2) 5 9 ?
N1 Co1 O1 100.79(16) 5 120 ?
N1 Co1 O1 162.69(15) . 120 ?
N1 Co1 O1 76.03(18) 9 120 ?
O1 Co1 O1 92.3(2) 110 120 ?
O1 Co1 O1 92.3(2) 115 120 ?
O1 Co1 O1 110.6(3) . 120 ?
O1 Co1 O1 34.3(3) 5 120 ?
O1 Co1 O1 63.7(3) 9 120 ?
O1 Co2 O1 79.2(3) 190_556 83_445 ?
O1 Co2 O1 115.18(12) 190_556 162_565 ?
O1 Co2 O1 37.3(3) 83_445 162_565 ?
O1 Co2 O1 146.5(3) 190_556 . ?
O1 Co2 O1 115.18(12) 83_445 . ?
O1 Co2 O1 79.2(3) 162_565 . ?
O1 Co2 O1 37.3(3) 190_556 32_544 ?
O1 Co2 O1 115.18(12) 83_445 32_544 ?
O1 Co2 O1 146.5(3) 162_565 32_544 ?
O1 Co2 O1 115.18(12) . 32_544 ?
O1 Co2 O1 115.18(12) 190_556 110 ?
O1 Co2 O1 146.5(3) 83_445 110 ?
O1 Co2 O1 115.18(12) 162_565 110 ?
O1 Co2 O1 37.3(3) . 110 ?
O1 Co2 O1 79.2(3) 32_544 110 ?
O1 Co2 O2 102.88(16) 190_556 . ?
O1 Co2 O2 102.88(16) 83_445 . ?
O1 Co2 O2 102.88(16) 162_565 . ?
O1 Co2 O2 102.88(16) . . ?
O1 Co2 O2 102.88(16) 32_544 . ?
O1 Co2 O2 102.88(16) 110 . ?
C5 N1 C5 60.4(7) 115 . ?
C5 N1 C1 84.8(6) 115 . ?
C5 N1 C1 118.3(7) . . ?
C5 N1 C1 118.3(7) 115 115 ?
C5 N1 C1 84.8(6) . 115 ?
C1 N1 C1 68.3(8) . 115 ?
C5 N1 Co1 117.6(5) 115 . ?
C5 N1 Co1 117.6(5) . . ?
C1 N1 Co1 123.7(5) . . ?
C1 N1 Co1 123.7(5) 115 . ?
O1 O1 C6 132.5(4) 110 . ?
O1 O1 Co2 71.33(15) 110 . ?
C6 O1 Co2 126.1(5) . . ?
O1 O1 Co1 72.87(14) 110 . ?
C6 O1 Co1 113.5(5) . . ?
Co2 O1 Co1 120.2(3) . . ?
Co2 O2 Co2 109.5 50_454 . ?
Co2 O2 Co2 109.5 50_454 76_445 ?
Co2 O2 Co2 109.5 . 76_445 ?
Co2 O2 Co2 109.5 50_454 27_544 ?
Co2 O2 Co2 109.5 . 27_544 ?
Co2 O2 Co2 109.5 76_445 27_544 ?
N1 C1 C2 121.2(9) . . ?
N1 C1 C1 55.9(4) . 115 ?
C2 C1 C1 87.3(6) . 115 ?
N1 C1 C5 45.2(4) . 115 ?
C2 C1 C5 94.4(7) . 115 ?
C1 C1 C5 85.8(4) 115 115 ?
N1 C1 C2 87.9(6) . 115 ?
C2 C1 C2 44.2(7) . 115 ?
C1 C1 C2 43.2(4) 115 115 ?
C5 C1 C2 90.1(6) 115 115 ?
N1 C1 H1A 119.0 . . ?
C2 C1 H1A 119.8 . . ?
C1 C1 H1A 131.1 115 . ?
C5 C1 H1A 126.8 115 . ?
C2 C1 H1A 142.9 115 . ?
C3 C2 C1 119.8(9) . . ?
C3 C2 C2 57.2(5) . 115 ?
C1 C2 C2 92.7(6) . 115 ?
C3 C2 C4 51.4(5) . 115 ?
C1 C2 C4 85.3(6) . 115 ?
C2 C2 C4 93.2(4) 115 115 ?
C3 C2 C1 85.8(6) . 115 ?
C1 C2 C1 49.5(7) . 115 ?
C2 C2 C1 43.2(4) 115 115 ?
C4 C2 C1 89.2(5) 115 115 ?
C3 C2 H2A 120.5 . . ?
C1 C2 H2A 119.7 . . ?
C2 C2 H2A 118.6 115 . ?
C4 C2 H2A 136.0 115 . ?
C1 C2 H2A 134.7 115 . ?
C2 C3 C2 65.7(10) 115 . ?
C2 C3 C4 120.4(8) 115 115 ?
C2 C3 C4 84.5(6) . 115 ?
C2 C3 C4 84.5(6) 115 . ?
C2 C3 C4 120.4(8) . . ?
C4 C3 C4 67.4(7) 115 . ?
C2 C3 H3A 119.9 115 . ?
C2 C3 H3A 119.9 . . ?
C4 C3 H3A 119.7 115 . ?
C4 C3 H3A 119.7 . . ?
C5 C4 C9 120.2(8) . . ?
C5 C4 C3 114.5(8) . . ?
C9 C4 C3 125.3(8) . . ?
C5 C4 C4 83.0(5) . 115 ?
C9 C4 C4 127.8(5) . 115 ?
C3 C4 C4 56.3(4) . 115 ?
C5 C4 C2 91.0(6) . 115 ?
C9 C4 C2 133.2(8) . 115 ?
C3 C4 C2 44.1(5) . 115 ?
C4 C4 C2 86.8(4) 115 115 ?
C5 C4 C5 39.4(5) . 115 ?
C9 C4 C5 137.9(7) . 115 ?
C3 C4 C5 86.2(5) . 115 ?
C4 C4 C5 43.6(3) 115 115 ?
C2 C4 C5 88.7(5) 115 115 ?
N1 C5 C5 59.8(4) . 115 ?
N1 C5 C4 124.8(7) . . ?
C5 C5 C4 97.0(5) 115 . ?
N1 C5 C6 115.5(7) . . ?
C5 C5 C6 118.9(4) 115 . ?
C4 C5 C6 119.4(8) . . ?
N1 C5 C1 49.9(4) . 115 ?
C5 C5 C1 94.2(4) 115 115 ?
C4 C5 C1 88.0(6) . 115 ?
C6 C5 C1 130.9(7) . 115 ?
N1 C5 C4 89.4(5) . 115 ?
C5 C5 C4 43.6(3) 115 115 ?
C4 C5 C4 53.4(6) . 115 ?
C6 C5 C4 137.1(6) . 115 ?
C1 C5 C4 92.0(5) 115 115 ?
O1 C6 C5 116.9(7) . . ?
O1 C6 C7 122.6(7) . . ?
C5 C6 C7 120.4(7) . . ?
C8 C7 C6 114.3(5) . 162_565 ?
C8 C7 C6 114.3(5) . . ?
C6 C7 C6 94.4(7) 162_565 . ?
C8 C7 H7A 123.1 . . ?
C6 C7 H7A 61.7 162_565 . ?
C6 C7 H7A 122.5 . . ?
C9 C8 C9 72.8(9) . 162_565 ?
C9 C8 C7 126.1(6) . . ?
C9 C8 C7 126.1(6) 162_565 . ?
C9 C8 H8A 116.7 . . ?
C9 C8 H8A 74.4 162_565 . ?
C7 C8 H8A 117.0 . . ?
C8 C9 C4 119.2(8) . . ?
C8 C9 C9 53.6(5) . 162_565 ?
C4 C9 C9 134.9(5) . 162_565 ?
C8 C9 H9A 120.1 . . ?
C4 C9 H9A 120.4 . . ?
C9 C9 H9A 79.8 162_565 . ?
O3 N2 O3 120.00(16) . 5 ?
O3 N2 O3 120.00(17) . 9 ?
O3 N2 O3 120.00(15) 5 9 ?
O4W O4W O4W 15(10) 102_665 180_556 ?
O4W O4W O4W 15(10) 102_665 145_565 ?
O4W O4W O4W 15(10) 180_556 145_565 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.98
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.527
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.086