# Electronic Supplementary Material (ESI) for New Journal of Chemistry
# This journal is © The Royal Society of Chemistry and The Centre National de la Recherche Scientifique 2013

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
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data_112009
#TrackingRef '17240_web_deposit_cif_file_0_LiangjunLi_1359210161.112009.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C5.50 H3 Co0.58 N0 O2.67'
_chemical_formula_weight         146.12

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   Fm-3m

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

_cell_length_a                   38.757(2)
_cell_length_b                   38.757(2)
_cell_length_c                   38.757(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     58216(6)
_cell_formula_units_Z            192
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.800
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             14032
_exptl_absorpt_coefficient_mu    0.822
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8529
_exptl_absorpt_correction_T_max  0.8529
_exptl_absorpt_process_details   saddabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            33542
_diffrn_reflns_av_R_equivalents  0.0766
_diffrn_reflns_av_sigmaI/netI    0.0389
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_theta_min         1.05
_diffrn_reflns_theta_max         25.37
_reflns_number_total             2656
_reflns_number_gt                1356
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'bruker smart'
_computing_cell_refinement       'bruker smart'
_computing_data_reduction        'bruker saint'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'bruker shelxtl'
_computing_publication_material  'bruker shelxtl'

_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2656
_refine_ls_number_parameters     118
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1425
_refine_ls_R_factor_gt           0.0869
_refine_ls_wR_factor_ref         0.2756
_refine_ls_wR_factor_gt          0.2597
_refine_ls_goodness_of_fit_ref   1.505
_refine_ls_restrained_S_all      1.504
_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 1.0000 0.19781(5) 0.0000 0.0714(7) Uani 1 8 d S . .
Co2 Co 1.0000 0.27284(5) 0.0000 0.0779(8) Uani 1 8 d S . .
Co3 Co 0.87406(3) 0.37406(3) 0.12594(3) 0.0901(8) Uani 1 6 d S . .
Co4 Co 0.82049(3) 0.32049(3) 0.17951(3) 0.1092(9) Uani 1 6 d S . .
O1 O 0.96365(14) 0.2631(2) 0.03635(14) 0.1241(15) Uani 1 2 d S . .
O2 O 0.96392(14) 0.2055(2) 0.03608(14) 0.1241(15) Uani 1 2 d S . .
O3 O 0.84999(14) 0.29515(18) 0.15001(14) 0.1241(15) Uani 1 2 d S A .
O4 O 0.88464(17) 0.32516(19) 0.11536(17) 0.122(3) Uani 1 2 d S A .
O5 O 1.0000 0.1461(3) 0.0000 0.120(4) Uani 1 8 d S . .
O6 O 1.0000 0.3247(3) 0.0000 0.167(6) Uani 1 8 d SU . .
O8 O 0.8774(13) 0.4288(6) 0.1226(13) 0.11(2) Uani 0.25(3) 2 d SP A 1
O8' O 0.8991(17) 0.413(3) 0.1009(17) 0.17(6) Uani 0.25(3) 2 d SP A 2
C1 C 0.9533(2) 0.2338(3) 0.0467(2) 0.100(3) Uani 1 2 d S . .
C2 C 0.92588(14) 0.2353(2) 0.07412(14) 0.074(2) Uani 1 2 d S . .
C3 C 0.91375(17) 0.2037(2) 0.08625(17) 0.085(3) Uani 1 2 d S . .
H3 H 0.9226 0.1832 0.0774 0.102 Uiso 1 2 calc SR . .
C4 C 0.88744(17) 0.2026(3) 0.11256(17) 0.087(3) Uani 1 2 d S . .
C5 C 0.87545(16) 0.2338(3) 0.12455(16) 0.090(3) Uani 1 2 d S . .
H5 H 0.8585 0.2341 0.1415 0.108 Uiso 1 2 calc SR . .
C6 C 0.8878(2) 0.2644(2) 0.1122(2) 0.093(3) Uani 1 2 d S A .
C7 C 0.91306(17) 0.2657(2) 0.08694(17) 0.085(2) Uani 1 2 d S . .
H7A H 0.9212 0.2868 0.0788 0.102 Uiso 1 2 calc SR . .
C8 C 0.8731(2) 0.2990(4) 0.1269(2) 0.107(4) Uani 1 2 d S . .
C9 C 0.87315(15) 0.1696(2) 0.12685(15) 0.084(2) Uani 1 2 d S . .
C10 C 0.84529(17) 0.15471(17) 0.1115(2) 0.092(3) Uani 1 2 d S . .
C11 C 0.8282(2) 0.1718(2) 0.0796(3) 0.115(3) Uani 1 2 d S . .
H11A H 0.8095 0.1576 0.0717 0.173 Uiso 0.50 1 calc PR . .
H11B H 0.8450 0.1741 0.0615 0.173 Uiso 0.50 1 calc PR . .
H11C H 0.8196 0.1942 0.0858 0.173 Uiso 0.50 1 calc PR . .
O7 O 0.7917(2) 0.2917(2) 0.2083(2) 0.256(10) Uani 1 6 d S . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Co1 0.0817(10) 0.0510(12) 0.0817(10) 0.000 0.000 0.000
Co2 0.0917(11) 0.0503(13) 0.0917(11) 0.000 0.000 0.000
Co3 0.0901(8) 0.0901(8) 0.0901(8) 0.0001(7) 0.0001(7) -0.0001(7)
Co4 0.1092(9) 0.1092(9) 0.1092(9) 0.0146(7) 0.0146(7) -0.0146(7)
O1 0.125(2) 0.122(3) 0.125(2) -0.0077(19) 0.007(3) 0.0077(19)
O2 0.125(2) 0.122(3) 0.125(2) -0.0077(19) 0.007(3) 0.0077(19)
O3 0.125(2) 0.122(3) 0.125(2) -0.0077(19) 0.007(3) 0.0077(19)
O4 0.138(4) 0.092(5) 0.138(4) -0.018(3) -0.017(5) 0.018(3)
O5 0.147(7) 0.067(7) 0.147(7) 0.000 0.000 0.000
O6 0.215(11) 0.070(9) 0.215(11) 0.000 0.000 0.000
O8 0.13(3) 0.068(16) 0.13(3) 0.012(15) -0.09(3) -0.012(15)
O8' 0.14(3) 0.23(14) 0.14(3) 0.03(5) 0.03(4) -0.03(5)
C1 0.100(5) 0.099(7) 0.100(5) 0.022(5) -0.042(6) -0.022(5)
C2 0.075(3) 0.072(6) 0.075(3) 0.003(3) 0.011(4) -0.003(3)
C3 0.086(4) 0.084(6) 0.086(4) -0.013(4) -0.012(5) 0.013(4)
C4 0.077(4) 0.106(7) 0.077(4) -0.022(4) -0.004(5) 0.022(4)
C5 0.083(4) 0.104(7) 0.083(4) -0.009(4) 0.016(5) 0.009(4)
C6 0.105(5) 0.067(6) 0.105(5) -0.017(4) -0.016(6) 0.017(4)
C7 0.088(4) 0.079(6) 0.088(4) -0.003(4) 0.002(5) 0.003(4)
C8 0.081(5) 0.160(12) 0.081(5) 0.011(6) -0.012(5) -0.011(6)
C9 0.081(4) 0.090(7) 0.081(4) 0.000(3) 0.013(5) 0.000(3)
C10 0.095(4) 0.095(4) 0.087(7) -0.002(4) 0.002(4) -0.004(6)
C11 0.117(5) 0.117(5) 0.112(8) 0.015(5) -0.015(5) -0.033(6)
O7 0.256(10) 0.256(10) 0.256(10) 0.079(8) 0.079(8) -0.079(8)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O2 2.000(8) 100_755 ?
Co1 O2 2.000(8) 98 ?
Co1 O2 2.000(8) . ?
Co1 O2 2.000(8) 3_755 ?
Co1 O5 2.003(11) . ?
Co1 Co2 2.908(3) . ?
Co2 O6 2.011(13) . ?
Co2 O1 2.028(8) 98 ?
Co2 O1 2.028(8) . ?
Co2 O1 2.028(8) 100_755 ?
Co2 O1 2.028(8) 3_755 ?
Co3 O4 1.982(7) . ?
Co3 O4 1.982(7) 32_645 ?
Co3 O4 1.982(7) 83_556 ?
Co3 O8' 2.04(4) . ?
Co3 O8' 2.04(4) 83_556 ?
Co3 O8' 2.04(4) 32_645 ?
Co3 O8 2.13(2) 83_556 ?
Co3 O8 2.13(2) . ?
Co3 O8 2.13(2) 32_645 ?
Co4 O3 1.892(7) . ?
Co4 O3 1.892(7) 32_645 ?
Co4 O3 1.892(7) 83_556 ?
Co4 O7 1.932(16) . ?
O1 C1 1.267(10) . ?
O2 C1 1.240(11) . ?
O3 C8 1.276(11) . ?
O4 C8 1.194(12) . ?
O8' O8' 0.8(2) 32_645 ?
O8' O8' 0.8(2) 83_556 ?
C1 C2 1.507(13) . ?
C2 C7 1.371(10) . ?
C2 C3 1.395(11) . ?
C3 C4 1.443(12) . ?
C4 C5 1.378(11) . ?
C4 C9 1.501(12) . ?
C5 C6 1.365(12) . ?
C6 C7 1.383(12) . ?
C6 C8 1.566(14) . ?
C9 C10 1.360(6) . ?
C9 C10 1.360(6) 7_665 ?
C10 C9 1.360(6) 10_656 ?
C10 C11 1.552(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Co1 O2 162.8(5) 100_755 98 ?
O2 Co1 O2 88.72(7) 100_755 . ?
O2 Co1 O2 88.72(7) 98 . ?
O2 Co1 O2 88.72(7) 100_755 3_755 ?
O2 Co1 O2 88.72(7) 98 3_755 ?
O2 Co1 O2 162.8(5) . 3_755 ?
O2 Co1 O5 98.6(2) 100_755 . ?
O2 Co1 O5 98.6(2) 98 . ?
O2 Co1 O5 98.6(2) . . ?
O2 Co1 O5 98.6(2) 3_755 . ?
O2 Co1 Co2 81.4(2) 100_755 . ?
O2 Co1 Co2 81.4(2) 98 . ?
O2 Co1 Co2 81.4(2) . . ?
O2 Co1 Co2 81.4(2) 3_755 . ?
O5 Co1 Co2 180.0 . . ?
O6 Co2 O1 100.8(2) . 98 ?
O6 Co2 O1 100.8(2) . . ?
O1 Co2 O1 88.01(8) 98 . ?
O6 Co2 O1 100.8(2) . 100_755 ?
O1 Co2 O1 158.5(5) 98 100_755 ?
O1 Co2 O1 88.01(8) . 100_755 ?
O6 Co2 O1 100.8(2) . 3_755 ?
O1 Co2 O1 88.01(8) 98 3_755 ?
O1 Co2 O1 158.5(5) . 3_755 ?
O1 Co2 O1 88.01(8) 100_755 3_755 ?
O6 Co2 Co1 180.0 . . ?
O1 Co2 Co1 79.2(2) 98 . ?
O1 Co2 Co1 79.2(2) . . ?
O1 Co2 Co1 79.2(2) 100_755 . ?
O1 Co2 Co1 79.2(2) 3_755 . ?
O4 Co3 O4 110.7(3) . 32_645 ?
O4 Co3 O4 110.7(3) . 83_556 ?
O4 Co3 O4 110.7(3) 32_645 83_556 ?
O4 Co3 O8' 121(4) . . ?
O4 Co3 O8' 102(2) 32_645 . ?
O4 Co3 O8' 102(2) 83_556 . ?
O4 Co3 O8' 102(2) . 83_556 ?
O4 Co3 O8' 102(2) 32_645 83_556 ?
O4 Co3 O8' 121(4) 83_556 83_556 ?
O8' Co3 O8' 22(7) . 83_556 ?
O4 Co3 O8' 102(2) . 32_645 ?
O4 Co3 O8' 121(4) 32_645 32_645 ?
O4 Co3 O8' 102(2) 83_556 32_645 ?
O8' Co3 O8' 22(7) . 32_645 ?
O8' Co3 O8' 22(7) 83_556 32_645 ?
O4 Co3 O8 80.8(11) . 83_556 ?
O4 Co3 O8 80.8(11) 32_645 83_556 ?
O4 Co3 O8 158.0(19) 83_556 83_556 ?
O8' Co3 O8 57(4) . 83_556 ?
O8' Co3 O8 37(3) 83_556 83_556 ?
O8' Co3 O8 57(4) 32_645 83_556 ?
O4 Co3 O8 158.0(19) . . ?
O4 Co3 O8 80.8(11) 32_645 . ?
O4 Co3 O8 80.8(11) 83_556 . ?
O8' Co3 O8 37(3) . . ?
O8' Co3 O8 57(4) 83_556 . ?
O8' Co3 O8 57(4) 32_645 . ?
O8 Co3 O8 83(3) 83_556 . ?
O4 Co3 O8 80.8(11) . 32_645 ?
O4 Co3 O8 158.0(19) 32_645 32_645 ?
O4 Co3 O8 80.8(11) 83_556 32_645 ?
O8' Co3 O8 57(4) . 32_645 ?
O8' Co3 O8 57(4) 83_556 32_645 ?
O8' Co3 O8 37(3) 32_645 32_645 ?
O8 Co3 O8 83(3) 83_556 32_645 ?
O8 Co3 O8 83(3) . 32_645 ?
O3 Co4 O3 105.2(3) . 32_645 ?
O3 Co4 O3 105.2(3) . 83_556 ?
O3 Co4 O3 105.2(3) 32_645 83_556 ?
O3 Co4 O7 113.5(2) . . ?
O3 Co4 O7 113.5(2) 32_645 . ?
O3 Co4 O7 113.5(2) 83_556 . ?
C1 O1 Co2 127.2(8) . . ?
C1 O2 Co1 126.5(8) . . ?
C8 O3 Co4 142.0(8) . . ?
C8 O4 Co3 131.0(9) . . ?
O8' O8' O8' 60.00(8) 32_645 83_556 ?
O8' O8' Co3 79(3) 32_645 . ?
O8' O8' Co3 79(3) 83_556 . ?
O2 C1 O1 125.7(12) . . ?
O2 C1 C2 120.1(9) . . ?
O1 C1 C2 114.3(10) . . ?
C7 C2 C3 120.7(8) . . ?
C7 C2 C1 123.0(8) . . ?
C3 C2 C1 116.2(8) . . ?
C2 C3 C4 120.1(8) . . ?
C5 C4 C3 116.8(9) . . ?
C5 C4 C9 120.1(8) . . ?
C3 C4 C9 123.1(8) . . ?
C6 C5 C4 121.7(9) . . ?
C5 C6 C7 121.9(8) . . ?
C5 C6 C8 119.2(10) . . ?
C7 C6 C8 118.9(9) . . ?
C2 C7 C6 118.7(8) . . ?
O4 C8 O3 128.7(13) . . ?
O4 C8 C6 117.0(10) . . ?
O3 C8 C6 114.3(11) . . ?
C10 C9 C10 120.9(10) . 7_665 ?
C10 C9 C4 119.5(5) . . ?
C10 C9 C4 119.5(5) 7_665 . ?
C9 C10 C9 118.8(10) 10_656 . ?
C9 C10 C11 120.4(5) 10_656 . ?
C9 C10 C11 120.4(5) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.37
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.644
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.076


# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 13 3 ' '
2 -0.033 -0.022 0.188 6122 2303 ' '
3 0.500 0.500 0.500 12 3 ' '
_platon_squeeze_details          
;
;


_database_code_depnum_ccdc_archive 'CCDC 921889'