# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2012


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#  This CIF contains data from an original supplementary publication 
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#  experimental, refinement, atomic coordinates, 
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#  as required by the journal to which it was submitted. 
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data_col1salen_f432
_database_code_depnum_ccdc_archive 'CCDC 884855'
#TrackingRef 'web_deposit_cif_file_0_TengZhang_1338487069.CoL1salen_F432.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C180 Co6 N12 O44 Zn8'
_chemical_formula_weight         3910.46

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   F432

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'

_cell_length_a                   41.5687(2)
_cell_length_b                   41.5687(2)
_cell_length_c                   41.5687(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     71828.9(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.362
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7672
_exptl_absorpt_coefficient_mu    1.506
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\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            25931
_diffrn_reflns_av_R_equivalents  0.0945
_diffrn_reflns_av_sigmaI/netI    0.0663
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.84
_diffrn_reflns_theta_max         36.30
_reflns_number_total             1459
_reflns_number_gt                771
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.40(19)
_refine_ls_number_reflns         1459
_refine_ls_number_parameters     39
_refine_ls_number_restraints     38
_refine_ls_R_factor_all          0.1927
_refine_ls_R_factor_gt           0.1222
_refine_ls_wR_factor_ref         0.3434
_refine_ls_wR_factor_gt          0.3281
_refine_ls_goodness_of_fit_ref   1.811
_refine_ls_restrained_S_all      1.859
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001

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
Zn1 Zn 0.22362(5) 0.22362(5) 0.22362(5) 0.117(2) Uani 1 3 d SU . .
O1C O 0.2500 0.2500 0.2500 0.058(9) Uiso 1 12 d SU . .
C1C C 0.1687(6) 0.2500 0.2500 0.135(10) Uiso 1 2 d SDU . .
O2C O 0.1796(3) 0.2274(4) 0.2354(4) 0.172(6) Uiso 1 1 d U . .
C1F C -0.0160 0.3034 0.3155 0.363 Uiso 0.25 1 d PU . .
C2F C -0.0365 0.3137 0.3464 0.374 Uiso 0.25 1 d PU . .
C3F C -0.0205 0.3138 0.3786 0.383 Uiso 0.25 1 d PU . .
C4F C 0.0136 0.3209 0.3780 0.381 Uiso 0.25 1 d PU . .
C5F C 0.0349 0.3135 0.3486 0.369 Uiso 0.25 1 d PU . .
C6F C 0.0139 0.2902 0.3243 0.361 Uiso 0.25 1 d PU . .
C1D C 0.1302(5) 0.2500 0.2500 0.234(13) Uiso 1 2 d SDU . .
C2D C 0.1138(5) 0.2579(11) 0.2782(4) 0.21(2) Uiso 0.50 1 d PDU . .
C3D C 0.0803(5) 0.2586(16) 0.2780(6) 0.32(2) Uiso 0.50 1 d PDU . .
C4D C 0.0638(5) 0.2500 0.2500 0.309 Uiso 1 2 d SDU . .
C5D C 0.0803(5) 0.2332(12) 0.2259(7) 0.32(3) Uiso 0.50 1 d PDU . .
C6D C 0.1138(5) 0.2345(14) 0.2251(7) 0.23(3) Uiso 0.50 1 d PDU . .
C7E C 0.0657 0.2001 0.1995 0.358 Uiso 0.50 1 d PDU . .
C8E C 0.0410 0.1786 0.2061 0.357 Uiso 0.50 1 d PU . .
C9E C 0.0550 0.2197 0.1741 0.355 Uiso 0.50 1 d PU . .
C10E C 0.0910 0.1818 0.1854 0.382 Uiso 0.50 1 d PU . .
O1E O 0.0193(5) 0.2500 0.2500 0.235 Uiso 1 2 d SDU . .
C11E C 0.0580 0.2688 0.3000 0.351 Uiso 0.50 1 d PDU . .
N1E N 0.0304 0.2854 0.2921 0.358 Uiso 0.50 1 d PDU . .
O1 O 0.0108(10) 0.2925(11) 0.2193(10) 0.12(2) Uiso 0.25 1 d P . .
Co1 Co -0.0004(12) 0.2548(3) 0.2797(3) 0.185(6) Uiso 0.25 1 d PU . .

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
Zn1 0.117(2) 0.117(2) 0.117(2) 0.0006(18) 0.0006(18) 0.0006(18)

_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
Zn1 O1C 1.900(4) . ?
Zn1 O2C 1.902(12) 5 ?
Zn1 O2C 1.902(12) . ?
Zn1 O2C 1.902(12) 9 ?
Zn1 Zn1 3.102(6) 51 ?
Zn1 Zn1 3.102(6) 28 ?
Zn1 Zn1 3.102(6) 74 ?
O1C Zn1 1.900(4) 51 ?
O1C Zn1 1.900(4) 28 ?
O1C Zn1 1.900(4) 74 ?
C1C O2C 1.205(13) . ?
C1C O2C 1.205(13) 28 ?
C1C C1D 1.60(2) . ?
C1F C8E 1.1387 43 ?
C1F C6F 1.3651 18 ?
C1F C6F 1.4056 . ?
C1F N1E 1.4653 18 ?
C1F C1F 1.5069 18 ?
C1F C2F 1.5994 . ?
C1F C5F 2.0360 18 ?
C2F C8E 1.3400 43 ?
C2F C3F 1.4958 . ?
C2F C5F 1.9907 18 ?
C3F C4F 1.4466 . ?
C4F C5F 1.5431 . ?
C5F C6F 1.6508 . ?
C5F C9E 1.8707 28 ?
C5F C2F 1.9907 18 ?
C5F C1F 2.0360 18 ?
C6F C1F 1.3651 18 ?
C6F N1E 1.5159 . ?
C6F C9E 1.7615 28 ?
C6F Co1 2.440(18) . ?
C1D C2D 1.395(5) . ?
C1D C2D 1.395(5) 28 ?
C1D C6D 1.395(5) 28 ?
C1D C6D 1.395(5) . ?
C2D C6D 0.35(9) 28 ?
C2D C3D 1.395(5) . ?
C2D C5D 1.45(3) 28 ?
C3D C5D 0.38(8) 28 ?
C3D C11E 1.367(14) . ?
C3D C4D 1.397(5) . ?
C3D C6D 1.43(3) 28 ?
C4D C3D 1.397(5) 28 ?
C4D C5D 1.398(5) 28 ?
C4D C5D 1.398(5) . ?
C4D O1E 1.85(2) . ?
C5D C3D 0.38(8) 28 ?
C5D C6D 1.395(5) . ?
C5D C11E 1.42(3) 28 ?
C5D C2D 1.45(3) 28 ?
C5D C7E 1.863(19) . ?
C6D C2D 0.35(9) 28 ?
C6D C3D 1.43(3) 28 ?
C7E C11E 1.3315 28 ?
C7E C8E 1.3892 . ?
C7E C9E 1.4063 . ?
C7E C10E 1.4242 . ?
C7E N1E 1.6229 28 ?
C8E C1F 1.1387 43 ?
C8E C2F 1.3400 43 ?
C8E N1E 1.5619 28 ?
C9E C11E 1.1855 28 ?
C9E N1E 1.7501 28 ?
C9E C6F 1.7615 28 ?
C9E C5F 1.8707 28 ?
O1E Co1 1.47(3) 43 ?
O1E Co1 1.47(3) 18 ?
O1E Co1 1.49(3) . ?
O1E Co1 1.49(3) 28 ?
O1E O1E 1.60(4) 18 ?
C11E C9E 1.1855 28 ?
C11E C7E 1.3315 28 ?
C11E N1E 1.3762 . ?
C11E C5D 1.42(3) 28 ?
N1E C1F 1.4653 18 ?
N1E C8E 1.5619 28 ?
N1E C7E 1.6230 28 ?
N1E C9E 1.7501 28 ?
N1E Co1 1.88(3) . ?
N1E Co1 2.00(3) 18 ?
O1 O1 1.13(9) 43 ?
O1 Co1 1.63(4) 18 ?
O1 Co1 2.02(4) 28 ?
Co1 Co1 1.46(3) 18 ?
Co1 O1E 1.47(3) 18 ?
Co1 O1 1.63(4) 18 ?
Co1 N1E 2.00(3) 18 ?
Co1 O1 2.02(4) 28 ?
Co1 Co1 2.03(3) 43 ?
Co1 Co1 2.50(3) 28 ?

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
O1C Zn1 O2C 111.1(4) . 5 ?
O1C Zn1 O2C 111.1(4) . . ?
O2C Zn1 O2C 107.8(4) 5 . ?
O1C Zn1 O2C 111.1(4) . 9 ?
O2C Zn1 O2C 107.8(4) 5 9 ?
O2C Zn1 O2C 107.8(4) . 9 ?
O1C Zn1 Zn1 35.3 . 51 ?
O2C Zn1 Zn1 76.1(4) 5 51 ?
O2C Zn1 Zn1 119.9(5) . 51 ?
O2C Zn1 Zn1 128.4(5) 9 51 ?
O1C Zn1 Zn1 35.3 . 28 ?
O2C Zn1 Zn1 128.4(5) 5 28 ?
O2C Zn1 Zn1 76.1(4) . 28 ?
O2C Zn1 Zn1 119.9(5) 9 28 ?
Zn1 Zn1 Zn1 60.0 51 28 ?
O1C Zn1 Zn1 35.3 . 74 ?
O2C Zn1 Zn1 119.9(5) 5 74 ?
O2C Zn1 Zn1 128.4(5) . 74 ?
O2C Zn1 Zn1 76.1(4) 9 74 ?
Zn1 Zn1 Zn1 60.0 51 74 ?
Zn1 Zn1 Zn1 60.0 28 74 ?
Zn1 O1C Zn1 109.5 51 28 ?
Zn1 O1C Zn1 109.471(1) 51 . ?
Zn1 O1C Zn1 109.471(1) 28 . ?
Zn1 O1C Zn1 109.471(1) 51 74 ?
Zn1 O1C Zn1 109.471(1) 28 74 ?
Zn1 O1C Zn1 109.5 . 74 ?
O2C C1C O2C 136(3) . 28 ?
O2C C1C C1D 111.9(16) . . ?
O2C C1C C1D 111.9(16) 28 . ?
C1C O2C Zn1 123.7(19) . . ?
C8E C1F C6F 116.5 43 18 ?
C8E C1F C6F 127.8 43 . ?
C6F C1F C6F 113.0 18 . ?
C8E C1F N1E 72.5 43 18 ?
C6F C1F N1E 64.7 18 18 ?
C6F C1F N1E 117.3 . 18 ?
C8E C1F C1F 173.0 43 18 ?
C6F C1F C1F 58.4 18 18 ?
C6F C1F C1F 55.8 . 18 ?
N1E C1F C1F 100.6 18 18 ?
C8E C1F C2F 55.6 43 . ?
C6F C1F C2F 118.8 18 . ?
C6F C1F C2F 111.5 . . ?
N1E C1F C2F 123.6 18 . ?
C1F C1F C2F 130.4 18 . ?
C8E C1F C5F 88.7 43 18 ?
C6F C1F C5F 53.8 18 18 ?
C6F C1F C5F 135.4 . 18 ?
N1E C1F C5F 95.9 18 18 ?
C1F C1F C5F 91.2 18 18 ?
C2F C1F C5F 65.1 . 18 ?
C8E C2F C3F 139.2 43 . ?
C8E C2F C1F 44.5 43 . ?
C3F C2F C1F 118.9 . . ?
C8E C2F C5F 85.5 43 18 ?
C3F C2F C5F 126.8 . 18 ?
C1F C2F C5F 68.1 . 18 ?
C4F C3F C2F 114.9 . . ?
C3F C4F C5F 122.3 . . ?
C4F C5F C6F 107.4 . . ?
C4F C5F C9E 143.5 . 28 ?
C6F C5F C9E 59.6 . 28 ?
C4F C5F C2F 117.3 . 18 ?
C6F C5F C2F 88.6 . 18 ?
C9E C5F C2F 97.3 28 18 ?
C4F C5F C1F 120.1 . 18 ?
C6F C5F C1F 41.9 . 18 ?
C9E C5F C1F 74.8 28 18 ?
C2F C5F C1F 46.8 18 18 ?
C1F C6F C1F 65.9 18 . ?
C1F C6F N1E 60.9 18 . ?
C1F C6F N1E 103.0 . . ?
C1F C6F C5F 84.4 18 . ?
C1F C6F C5F 113.4 . . ?
N1E C6F C5F 112.1 . . ?
C1F C6F C9E 98.2 18 28 ?
C1F C6F C9E 163.7 . 28 ?
N1E C6F C9E 64.0 . 28 ?
C5F C6F C9E 66.4 . 28 ?
C1F C6F Co1 89.9(3) 18 . ?
C1F C6F Co1 79.8(10) . . ?
N1E C6F Co1 50.4(9) . . ?
C5F C6F Co1 161.5(11) . . ?
C9E C6F Co1 97.2(11) 28 . ?
C2D C1D C2D 121.5(8) . 28 ?
C2D C1D C6D 14(4) . 28 ?
C2D C1D C6D 119.5(6) 28 28 ?
C2D C1D C6D 119.5(6) . . ?
C2D C1D C6D 14(4) 28 . ?
C6D C1D C6D 121.5(8) 28 . ?
C2D C1D C1C 119.2(4) . . ?
C2D C1D C1C 119.2(4) 28 . ?
C6D C1D C1C 119.3(4) 28 . ?
C6D C1D C1C 119.3(4) . . ?
C6D C2D C1D 83(2) 28 . ?
C6D C2D C3D 89(4) 28 . ?
C1D C2D C3D 119.3(5) . . ?
C6D C2D C5D 74(4) 28 28 ?
C1D C2D C5D 115.4(18) . 28 ?
C3D C2D C5D 15(3) . 28 ?
C5D C3D C11E 91(5) 28 . ?
C5D C3D C2D 91(3) 28 . ?
C11E C3D C2D 132.8(9) . . ?
C5D C3D C4D 82(2) 28 . ?
C11E C3D C4D 107.8(7) . . ?
C2D C3D C4D 119.2(5) . . ?
C5D C3D C6D 77(5) 28 28 ?
C11E C3D C6D 131(2) . 28 ?
C2D C3D C6D 14(4) . 28 ?
C4D C3D C6D 117(2) . 28 ?
C3D C4D C3D 121.5(8) . 28 ?
C3D C4D C5D 16(3) . 28 ?
C3D C4D C5D 119.1(6) 28 28 ?
C3D C4D C5D 119.1(6) . . ?
C3D C4D C5D 16(3) 28 . ?
C5D C4D C5D 121.5(8) 28 . ?
C3D C4D O1E 119.3(4) . . ?
C3D C4D O1E 119.3(4) 28 . ?
C5D C4D O1E 119.2(4) 28 . ?
C5D C4D O1E 119.2(4) . . ?
C3D C5D C6D 87(4) 28 . ?
C3D C5D C4D 82(2) 28 . ?
C6D C5D C4D 119.0(6) . . ?
C3D C5D C11E 74(4) 28 28 ?
C6D C5D C11E 129(2) . 28 ?
C4D C5D C11E 104.7(14) . 28 ?
C3D C5D C2D 74(3) 28 28 ?
C6D C5D C2D 14(4) . 28 ?
C4D C5D C2D 115.2(18) . 28 ?
C11E C5D C2D 123(3) 28 28 ?
C3D C5D C7E 114(4) 28 . ?
C6D C5D C7E 109.8(15) . . ?
C4D C5D C7E 129.2(14) . . ?
C11E C5D C7E 45.4(5) 28 . ?
C2D C5D C7E 115.5(12) 28 . ?
C2D C6D C1D 83(2) 28 . ?
C2D C6D C5D 93(4) 28 . ?
C1D C6D C5D 119.3(5) . . ?
C2D C6D C3D 77(5) 28 28 ?
C1D C6D C3D 117(2) . 28 ?
C5D C6D C3D 15(3) . 28 ?
C11E C7E C8E 116.3 28 . ?
C11E C7E C9E 51.2 28 . ?
C8E C7E C9E 106.8 . . ?
C11E C7E C10E 134.7 28 . ?
C8E C7E C10E 106.5 . . ?
C9E C7E C10E 103.6 . . ?
C11E C7E N1E 54.4 28 28 ?
C8E C7E N1E 61.9 . 28 ?
C9E C7E N1E 70.2 . 28 ?
C10E C7E N1E 162.6 . 28 ?
C11E C7E C5D 49.5(15) 28 . ?
C8E C7E C5D 126.8(10) . . ?
C9E C7E C5D 96.7(17) . . ?
C10E C7E C5D 113.4(6) . . ?
N1E C7E C5D 83.8(7) 28 . ?
C1F C8E C2F 79.9 43 43 ?
C1F C8E C7E 117.8 43 . ?
C2F C8E C7E 118.7 43 . ?
C1F C8E N1E 63.5 43 28 ?
C2F C8E N1E 137.1 43 28 ?
C7E C8E N1E 66.4 . 28 ?
C11E C9E C7E 61.1 28 . ?
C11E C9E N1E 51.7 28 28 ?
C7E C9E N1E 60.7 . 28 ?
C11E C9E C6F 99.2 28 28 ?
C7E C9E C6F 98.1 . 28 ?
N1E C9E C6F 51.1 28 28 ?
C11E C9E C5F 143.3 28 28 ?
C7E C9E C5F 95.1 . 28 ?
N1E C9E C5F 93.0 28 28 ?
C6F C9E C5F 54.0 28 28 ?
Co1 O1E Co1 116(4) 43 18 ?
Co1 O1E Co1 86.2(14) 43 . ?
Co1 O1E Co1 59.0(11) 18 . ?
Co1 O1E Co1 59.0(11) 43 28 ?
Co1 O1E Co1 86.2(14) 18 28 ?
Co1 O1E Co1 114(4) . 28 ?
Co1 O1E O1E 58.0(19) 43 18 ?
Co1 O1E O1E 58.0(19) 18 18 ?
Co1 O1E O1E 56.8(18) . 18 ?
Co1 O1E O1E 56.8(18) 28 18 ?
Co1 O1E C4D 122.0(19) 43 . ?
Co1 O1E C4D 122.0(19) 18 . ?
Co1 O1E C4D 123.2(18) . . ?
Co1 O1E C4D 123.2(18) 28 . ?
O1E O1E C4D 180.000(1) 18 . ?
C9E C11E C7E 67.6 28 28 ?
C9E C11E C3D 143.4(7) 28 . ?
C7E C11E C3D 99(3) 28 . ?
C9E C11E N1E 85.8 28 . ?
C7E C11E N1E 73.6 28 . ?
C3D C11E N1E 124.1(18) . . ?
C9E C11E C5D 141.3(8) 28 28 ?
C7E C11E C5D 85.1(18) 28 28 ?
C3D C11E C5D 15(3) . 28 ?
N1E C11E C5D 113.1(17) . 28 ?
C11E N1E C1F 133.9 . 18 ?
C11E N1E C6F 103.6 . . ?
C1F N1E C6F 54.5 18 . ?
C11E N1E C8E 103.6 . 28 ?
C1F N1E C8E 44.0 18 28 ?
C6F N1E C8E 87.7 . 28 ?
C11E N1E C7E 51.9 . 28 ?
C1F N1E C7E 89.1 18 28 ?
C6F N1E C7E 99.9 . 28 ?
C8E N1E C7E 51.7 28 28 ?
C11E N1E C9E 42.5 . 28 ?
C1F N1E C9E 94.9 18 28 ?
C6F N1E C9E 64.8 . 28 ?
C8E N1E C9E 85.1 28 28 ?
C7E N1E C9E 49.1 28 28 ?
C11E N1E Co1 107.2(10) . . ?
C1F N1E Co1 112.7(11) 18 . ?
C6F N1E Co1 91.2(8) . . ?
C8E N1E Co1 148.5(9) 28 . ?
C7E N1E Co1 158.1(11) 28 . ?
C9E N1E Co1 122.5(5) 28 . ?
C11E N1E Co1 129.9(9) . 18 ?
C1F N1E Co1 95.4(7) 18 18 ?
C6F N1E Co1 114.5(11) . 18 ?
C8E N1E Co1 108.9(4) 28 18 ?
C7E N1E Co1 140.5(10) 28 18 ?
C9E N1E Co1 166.0(4) 28 18 ?
Co1 N1E Co1 44.1(8) . 18 ?
O1 O1 Co1 92(3) 43 18 ?
O1 O1 Co1 54(3) 43 28 ?
Co1 O1 Co1 66.5(15) 18 28 ?
Co1 Co1 O1E 61.2(19) 18 18 ?
Co1 Co1 O1E 59.8(19) 18 . ?
O1E Co1 O1E 65.3(17) 18 . ?
Co1 Co1 O1 152(3) 18 18 ?
O1E Co1 O1 91(2) 18 18 ?
O1E Co1 O1 107(2) . 18 ?
Co1 Co1 N1E 72(2) 18 . ?
O1E Co1 N1E 133.2(12) 18 . ?
O1E Co1 N1E 87(2) . . ?
O1 Co1 N1E 135(2) 18 . ?
Co1 Co1 N1E 63(2) 18 18 ?
O1E Co1 N1E 82.8(18) 18 18 ?
O1E Co1 N1E 122.8(10) . 18 ?
O1 Co1 N1E 120(3) 18 18 ?
N1E Co1 N1E 82.5(5) . 18 ?
Co1 Co1 O1 134(2) 18 28 ?
O1E Co1 O1 90.5(15) 18 28 ?
O1E Co1 O1 76.2(15) . 28 ?
O1 Co1 O1 34(3) 18 28 ?
N1E Co1 O1 120(3) . 28 ?
N1E Co1 O1 153(3) 18 28 ?
Co1 Co1 Co1 89.97(15) 18 43 ?
O1E Co1 Co1 47.3(13) 18 43 ?
O1E Co1 Co1 46.5(13) . 43 ?
O1 Co1 Co1 66(2) 18 43 ?
N1E Co1 Co1 131(4) . 43 ?
N1E Co1 Co1 130(3) 18 43 ?
O1 Co1 Co1 47.4(14) 28 43 ?
Co1 Co1 C6F 96.0(11) 18 . ?
O1E Co1 C6F 147.9(17) 18 . ?
O1E Co1 C6F 125(2) . . ?
O1 Co1 C6F 111.3(19) 18 . ?
N1E Co1 C6F 38.4(3) . . ?
N1E Co1 C6F 66.1(4) 18 . ?
O1 Co1 C6F 120.9(17) 28 . ?
Co1 Co1 C6F 163(4) 43 . ?
Co1 Co1 Co1 54.2(6) 18 28 ?
O1E Co1 Co1 32.0(19) 18 28 ?
O1E Co1 Co1 33.2(18) . 28 ?
O1 Co1 Co1 100(2) 18 28 ?
N1E Co1 Co1 112.3(7) . 28 ?
N1E Co1 Co1 103.9(7) 18 28 ?
O1 Co1 Co1 82.3(14) 28 28 ?
Co1 Co1 Co1 35.8(6) 43 28 ?
C6F Co1 Co1 147.8(9) . 28 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        36.30
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.461
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.056


data_cosalenpp_i222
_database_code_depnum_ccdc_archive 'CCDC 884856'
#TrackingRef 'web_deposit_cif_file_1_TengZhang_1338487069.Cosalenpp_I222.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C150 Co5 N10 O41 Zn4'
_chemical_formula_weight         3153.73

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   I222

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

_cell_length_a                   17.9269(9)
_cell_length_b                   19.2699(10)
_cell_length_c                   50.450(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     17427.8(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9187
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      36.41

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.601
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3106
_exptl_absorpt_coefficient_mu    2.408
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16349
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_av_sigmaI/netI    0.0595
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         1.75
_diffrn_reflns_theta_max         36.42
_reflns_number_total             4129
_reflns_number_gt                2935
_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   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.246(19)
_refine_ls_number_reflns         4129
_refine_ls_number_parameters     194
_refine_ls_number_restraints     88
_refine_ls_R_factor_all          0.1027
_refine_ls_R_factor_gt           0.0839
_refine_ls_wR_factor_ref         0.2389
_refine_ls_wR_factor_gt          0.2247
_refine_ls_goodness_of_fit_ref   1.451
_refine_ls_restrained_S_all      1.471
_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
C8 C 0.2909(5) 0.6647(5) 0.2920(3) 0.107(5) Uiso 1 1 d GU . .
C9 C 0.2603(9) 0.6918(6) 0.3151(2) 0.148(7) Uiso 1 1 d GU . .
C10 C 0.1866(10) 0.7143(6) 0.3153(2) 0.158(7) Uiso 1 1 d GDU . .
C15 C 0.1435(5) 0.7096(6) 0.2925(4) 0.136(7) Uiso 1 1 d GU . .
C16 C 0.1742(8) 0.6825(6) 0.2694(2) 0.102(5) Uiso 1 1 d GU . .
C17 C 0.2478(9) 0.6601(5) 0.2691(2) 0.120(6) Uiso 1 1 d GU . .
Co2 Co -0.0048(2) 0.70428(11) 0.26767(5) 0.1273(10) Uani 1 1 d U . .
C45 C 0.6992(6) 0.6770(6) 0.2927(4) 0.136(7) Uiso 1 1 d GU . .
C35 C 0.7325(9) 0.7014(6) 0.3158(3) 0.119(6) Uiso 1 1 d GU . .
C36 C 0.8078(9) 0.7185(5) 0.3159(3) 0.117(6) Uiso 1 1 d GDU . .
C34 C 0.8499(5) 0.7112(6) 0.2930(4) 0.159(8) Uiso 1 1 d GU . .
C33 C 0.8166(11) 0.6869(7) 0.2699(3) 0.153(7) Uiso 1 1 d GU . .
C46 C 0.7413(11) 0.6698(6) 0.2698(2) 0.165(8) Uiso 1 1 d GU . .
O2 O 0.0685(8) 0.7173(6) 0.2948(2) 0.155(5) Uiso 1 1 d U . .
O3 O -0.0764(8) 0.7235(5) 0.2945(2) 0.135(4) Uiso 1 1 d U . .
C1F C 0.5051 0.3175 0.5130 0.262 Uiso 0.25 1 d PU . .
C2F C 0.5352 0.2531 0.5299 0.272 Uiso 0.25 1 d PU . .
C3F C 0.5857 0.2017 0.5168 0.293 Uiso 0.25 1 d PU . .
C4F C 0.5731 0.1924 0.4887 0.297 Uiso 0.25 1 d PU . .
C5F C 0.5402 0.2503 0.4711 0.284 Uiso 0.25 1 d PU . .
C6F C 0.5418 0.3230 0.4885 0.263 Uiso 0.25 1 d PU . .
N1 N 0.0650(8) 0.6832(5) 0.2397(3) 0.105(4) Uiso 1 1 d U . .
O6 O 0.4055(7) 0.6368(5) 0.3166(3) 0.129(4) Uiso 1 1 d U . .
C8D C 0.4972 0.6530 0.5540 0.318 Uiso 0.50 1 d PDU . .
C9D C 0.4504 0.6735 0.5335 0.325 Uiso 0.50 1 d PDU . .
C10D C 0.5707 0.6650 0.5454 0.347 Uiso 0.50 1 d PDU . .
C11D C 0.4873 0.7021 0.5748 0.343 Uiso 0.50 1 d PDU . .
O15 O 0.5942(10) 0.6112(8) 0.2678(3) 0.216(8) Uiso 1 1 d U . .
C20 C 0.6094(11) 0.6381(10) 0.2870(5) 0.148(7) Uiso 1 1 d U . .
O10 O 0.0065(9) 0.8039(5) 0.26285(18) 0.175(4) Uiso 1 1 d U . .
C18 C 0.3730(10) 0.6434(7) 0.2952(4) 0.104(6) Uiso 1 1 d U . .
O12 O 0.3993(7) 0.6168(5) 0.2732(2) 0.125(4) Uiso 1 1 d U . .
C19 C 0.1411(11) 0.7330(9) 0.3456(3) 0.145(7) Uiso 1 1 d DU . .
O13 O 0.5888(7) 0.6486(6) 0.3117(3) 0.159(5) Uiso 1 1 d U . .
C22 C 0.1428(10) 0.6722(7) 0.2463(3) 0.105(5) Uiso 1 1 d U . .
C24 C 0.0802(12) 0.6679(10) 0.1912(4) 0.160(8) Uiso 1 1 d U . .
C27 C -0.0882(11) 0.6672(9) 0.1932(4) 0.147(7) Uiso 1 1 d U . .
C23 C 0.0260(9) 0.6563(7) 0.2155(3) 0.121(6) Uiso 1 1 d U . .
C25 C 0.0376(13) 0.6257(12) 0.1716(4) 0.232(10) Uiso 1 1 d U . .
C29 C 0.0982(10) 0.6695(9) 0.3553(3) 0.168(7) Uiso 1 1 d DU . .
C28 C 0.1112(12) 0.8071(11) 0.3387(4) 0.196(8) Uiso 1 1 d DU . .
C30 C 0.2227(14) 0.7455(11) 0.3646(5) 0.227(10) Uiso 1 1 d DU . .
C31 C -0.0371(9) 0.7051(8) 0.2150(3) 0.134(6) Uiso 1 1 d U . .
N2 N -0.0872(12) 0.6945(7) 0.2413(4) 0.165(6) Uiso 1 1 d U . .
C37 C -0.1568(14) 0.6902(10) 0.2392(4) 0.177(9) Uiso 1 1 d U . .
C39 C 0.7759(13) 0.7908(11) 0.3583(4) 0.210(9) Uiso 1 1 d DU . .
C41 C 0.9117(11) 0.7211(10) 0.3531(4) 0.178(8) Uiso 1 1 d DU . .
C42 C 0.8446(12) 0.7619(10) 0.3381(4) 0.173(8) Uiso 1 1 d DU . .
C43 C 0.8683(11) 0.8406(10) 0.3298(4) 0.173(8) Uiso 1 1 d DU . .
O8 O 0.5000 0.5000 0.2960(2) 0.141(4) Uiso 1 2 d SU . .
C1D C 0.5000 0.5000 0.6064(3) 0.181(8) Uiso 1 2 d SDU . .
C2D C 0.497(5) 0.4374(2) 0.5927(3) 0.23(2) Uiso 0.50 1 d PDU . .
C3D C 0.4957(16) 0.4376(2) 0.5651(3) 0.25(2) Uiso 0.50 1 d PDU . .
C4D C 0.5000 0.5000 0.5513(3) 0.247(12) Uiso 1 2 d SDU . .
C5D C 0.498(4) 0.5627(2) 0.5651(3) 0.23(2) Uiso 0.50 1 d PDU . .
C6D C 0.494(4) 0.5624(3) 0.5926(3) 0.22(2) Uiso 0.50 1 d PDU . .
C7D C 0.5000 0.5000 0.6377(4) 0.134(7) Uiso 1 2 d SDU . .
O1D O 0.4985(8) 0.4404(4) 0.64778(16) 0.139(3) Uiso 1 1 d U . .
O3D O 0.5000 0.5000 0.5257(5) 0.282(9) Uiso 1 2 d SDU . .
C12D C 0.4585 0.3929 0.5478 0.278 Uiso 0.50 1 d PDU . .
N1F N 0.4996 0.3812 0.5252 0.297 Uiso 0.50 1 d PDU . .
Zn2 Zn 0.49755(16) 0.58750(9) 0.31507(3) 0.1279(9) Uani 1 1 d U . .
C11 C -0.0389(10) 0.6797(9) 0.1636(4) 0.182(8) Uiso 1 1 d U . .
O5 O -0.0178(7) 0.6035(5) 0.27737(17) 0.155(4) Uiso 1 1 d U . .
Co1 Co 0.5000 0.4515(4) 0.5000 0.233(5) Uani 0.50 2 d SPU . .
O1F O 0.608(3) 0.468(2) 0.5060(16) 0.26(3) Uiso 0.25 1 d PU . .

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
Co2 0.0800(19) 0.150(2) 0.152(2) -0.0088(15) -0.008(3) 0.002(2)
Zn2 0.0785(15) 0.1641(17) 0.1411(18) 0.0105(13) -0.004(2) -0.003(2)
Co1 0.357(16) 0.150(6) 0.191(9) 0.000 0.139(13) 0.000

_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
C8 C9 1.3900 . ?
C8 C17 1.3900 . ?
C8 C18 1.537(18) . ?
C9 C10 1.3900 . ?
C10 C15 1.3900 . ?
C10 C19 1.770(18) . ?
C15 O2 1.358(15) . ?
C15 C16 1.3900 . ?
C16 C22 1.307(16) . ?
C16 C17 1.3900 . ?
Co2 O3 1.904(13) . ?
Co2 O2 1.913(14) . ?
Co2 N1 1.929(13) . ?
Co2 O10 1.945(10) . ?
Co2 N2 1.997(19) . ?
Co2 O5 2.017(9) . ?
C45 C35 1.3900 . ?
C45 C46 1.3900 . ?
C45 C20 1.80(2) . ?
C35 C36 1.3900 . ?
C36 C34 1.3900 . ?
C36 C42 1.54(2) . ?
C34 O3 1.345(15) 1_655 ?
C34 C33 1.3900 . ?
C33 C46 1.3900 . ?
C33 C37 1.62(2) 1_655 ?
O3 C34 1.34(3) 1_455 ?
C1F C6F 0.8517 3_656 ?
C1F C9D 1.3185 2_665 ?
C1F C1F 1.3246 3_656 ?
C1F N1F 1.3753 . ?
C1F C6F 1.4021 . ?
C1F C2F 1.5999 . ?
C1F C5F 1.7273 3_656 ?
C2F C5F 1.3543 3_656 ?
C2F C9D 1.4489 2_665 ?
C2F C3F 1.4962 . ?
C3F C4F 1.4445 . ?
C4F C5F 1.5430 . ?
C5F C2F 1.3543 3_656 ?
C5F C6F 1.6536 . ?
C5F C1F 1.7273 3_656 ?
C5F C10D 1.9117 4_566 ?
C6F C1F 0.8517 3_656 ?
C6F N1F 1.5131 3_656 ?
C6F C10D 1.8016 4_566 ?
C6F C6F 1.8932 3_656 ?
C6F C9D 1.9828 4_566 ?
N1 C22 1.450(17) . ?
N1 C23 1.500(16) . ?
O6 C18 1.236(17) . ?
O6 Zn2 1.905(12) . ?
C8D C12D 1.2290 2_665 ?
C8D C9D 1.3897 . ?
C8D C10D 1.4085 . ?
C8D C11D 1.4224 . ?
C8D N1F 1.5978 2_665 ?
C8D C5D 1.827(6) . ?
C8D C3D 1.837(8) 2_665 ?
C9D C1F 1.3185 2_665 ?
C9D N1F 1.4467 2_665 ?
C9D C2F 1.4489 2_665 ?
C9D C6F 1.9828 4_566 ?
C10D C12D 1.2384 2_665 ?
C10D C6F 1.8016 4_566 ?
C10D N1F 1.8484 2_665 ?
C10D C5F 1.9117 4_566 ?
O15 C20 1.13(2) . ?
C20 O13 1.31(2) . ?
C18 O12 1.310(16) . ?
C19 C29 1.53(2) . ?
C19 C28 1.56(2) . ?
C19 C30 1.76(2) . ?
O13 Zn2 2.023(13) . ?
C24 C25 1.49(2) . ?
C24 C23 1.58(2) . ?
C27 C31 1.61(2) . ?
C27 C11 1.75(2) . ?
C23 C31 1.472(17) . ?
C25 C11 1.77(2) . ?
C31 N2 1.61(2) . ?
N2 C37 1.25(2) . ?
C37 C33 1.6(2) 1_455 ?
C39 C42 1.69(2) . ?
C41 C42 1.63(2) . ?
C42 C43 1.63(2) . ?
O8 Zn2 1.941(6) . ?
O8 Zn2 1.941(6) 2_665 ?
C1D C2D 1.392(5) 2_665 ?
C1D C2D 1.392(5) . ?
C1D C6D 1.392(5) . ?
C1D C6D 1.392(5) 2_665 ?
C1D C7D 1.580(19) . ?
C2D C6D 0.16(14) 2_665 ?
C2D C3D 1.392(4) . ?
C2D C5D 1.395(11) 2_665 ?
C3D C5D 0.12(8) 2_665 ?
C3D C4D 1.390(4) . ?
C3D C12D 1.397(10) . ?
C3D C6D 1.403(12) 2_665 ?
C3D C8D 1.837(8) 2_665 ?
C4D O3D 1.29(2) . ?
C4D C3D 1.390(4) 2_665 ?
C4D C5D 1.392(4) . ?
C4D C5D 1.392(4) 2_665 ?
C5D C3D 0.12(8) 2_665 ?
C5D C6D 1.393(5) . ?
C5D C2D 1.395(11) 2_665 ?
C5D C12D 1.45(4) 2_665 ?
C6D C2D 0.16(14) 2_665 ?
C6D C3D 1.403(12) 2_665 ?
C7D O1D 1.256(9) 2_665 ?
C7D O1D 1.256(9) . ?
O1D Zn2 1.950(8) 4_566 ?
O3D Co1 1.599(18) . ?
O3D Co1 1.599(18) 2_665 ?
C12D C8D 1.2290 2_665 ?
C12D C10D 1.2384 2_665 ?
C12D N1F 1.3747 . ?
C12D C5D 1.45(4) 2_665 ?
N1F C9D 1.4467 2_665 ?
N1F C6F 1.5131 3_656 ?
N1F C8D 1.5978 2_665 ?
N1F C10D 1.8484 2_665 ?
N1F Co1 1.858(6) . ?
Zn2 O1D 1.950(8) 4_566 ?
Co1 O3D 1.599(18) 3_656 ?
Co1 N1F 1.858(6) 3_656 ?
Co1 Co1 1.868(16) 2_665 ?
Co1 O1F 1.99(6) 3_656 ?
Co1 O1F 1.99(6) . ?
O1F O1F 1.37(10) 4_566 ?

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
C9 C8 C17 120.0 . . ?
C9 C8 C18 113.0(15) . . ?
C17 C8 C18 127.0(15) . . ?
C8 C9 C10 120.0 . . ?
C9 C10 C15 120.0 . . ?
C9 C10 C19 120.6(14) . . ?
C15 C10 C19 118.3(14) . . ?
O2 C15 C16 120.2(15) . . ?
O2 C15 C10 118.2(15) . . ?
C16 C15 C10 120.0 . . ?
C22 C16 C15 129.3(17) . . ?
C22 C16 C17 110.7(17) . . ?
C15 C16 C17 120.0 . . ?
C16 C17 C8 120.0 . . ?
O3 Co2 O2 85.9(4) . . ?
O3 Co2 N1 177.9(6) . . ?
O2 Co2 N1 96.0(6) . . ?
O3 Co2 O10 88.1(5) . . ?
O2 Co2 O10 83.6(5) . . ?
N1 Co2 O10 92.8(5) . . ?
O3 Co2 N2 89.7(7) . . ?
O2 Co2 N2 175.4(7) . . ?
N1 Co2 N2 88.4(6) . . ?
O10 Co2 N2 95.0(6) . . ?
O3 Co2 O5 86.3(4) . . ?
O2 Co2 O5 91.8(5) . . ?
N1 Co2 O5 92.9(4) . . ?
O10 Co2 O5 173.1(4) . . ?
N2 Co2 O5 89.1(5) . . ?
C35 C45 C46 120.0 . . ?
C35 C45 C20 131.2(16) . . ?
C46 C45 C20 108.1(16) . . ?
C45 C35 C36 120.0 . . ?
C35 C36 C34 120.0 . . ?
C35 C36 C42 123.1(16) . . ?
C34 C36 C42 115.2(16) . . ?
O3 C34 C33 122.1(17) 1_655 . ?
O3 C34 C36 117.8(17) 1_655 . ?
C33 C34 C36 120.0 . . ?
C46 C33 C34 120.0 . . ?
C46 C33 C37 107.0(18) . 1_655 ?
C34 C33 C37 131.3(17) . 1_655 ?
C33 C46 C45 120.0 . . ?
C15 O2 Co2 127.2(12) . . ?
C34 O3 Co2 126(9) 1_455 . ?
C6F C1F C9D 130.8 3_656 2_665 ?
C6F C1F C1F 76.8 3_656 3_656 ?
C9D C1F C1F 149.5 2_665 3_656 ?
C6F C1F N1F 82.0 3_656 . ?
C9D C1F N1F 64.9 2_665 . ?
C1F C1F N1F 115.6 3_656 . ?
C6F C1F C6F 112.0 3_656 . ?
C9D C1F C6F 113.5 2_665 . ?
C1F C1F C6F 36.3 3_656 . ?
N1F C1F C6F 111.2 . . ?
C6F C1F C2F 118.5 3_656 . ?
C9D C1F C2F 58.6 2_665 . ?
C1F C1F C2F 125.1 3_656 . ?
N1F C1F C2F 118.6 . . ?
C6F C1F C2F 111.6 . . ?
C6F C1F C5F 70.7 3_656 3_656 ?
C9D C1F C5F 91.1 2_665 3_656 ?
C1F C1F C5F 113.2 3_656 3_656 ?
N1F C1F C5F 115.3 . 3_656 ?
C6F C1F C5F 133.2 . 3_656 ?
C2F C1F C5F 47.9 . 3_656 ?
C5F C2F C9D 102.9 3_656 2_665 ?
C5F C2F C3F 124.1 3_656 . ?
C9D C2F C3F 126.5 2_665 . ?
C5F C2F C1F 71.0 3_656 . ?
C9D C2F C1F 51.0 2_665 . ?
C3F C2F C1F 118.8 . . ?
C4F C3F C2F 115.0 . . ?
C3F C4F C5F 122.2 . . ?
C2F C5F C4F 115.7 3_656 . ?
C2F C5F C6F 90.2 3_656 . ?
C4F C5F C6F 107.5 . . ?
C2F C5F C1F 61.1 3_656 3_656 ?
C4F C5F C1F 117.1 . 3_656 ?
C6F C5F C1F 29.1 . 3_656 ?
C2F C5F C10D 103.6 3_656 4_566 ?
C4F C5F C10D 139.3 . 4_566 ?
C6F C5F C10D 60.2 . 4_566 ?
C1F C5F C10D 72.3 3_656 4_566 ?
C1F C6F C1F 66.9 3_656 . ?
C1F C6F N1F 64.2 3_656 3_656 ?
C1F C6F N1F 103.2 . 3_656 ?
C1F C6F C5F 80.3 3_656 . ?
C1F C6F C5F 113.4 . . ?
N1F C6F C5F 112.1 3_656 . ?
C1F C6F C10D 102.3 3_656 4_566 ?
C1F C6F C10D 168.5 . 4_566 ?
N1F C6F C10D 67.1 3_656 4_566 ?
C5F C6F C10D 67.0 . 4_566 ?
C1F C6F C6F 43.4 3_656 3_656 ?
C1F C6F C6F 24.7 . 3_656 ?
N1F C6F C6F 83.7 3_656 3_656 ?
C5F C6F C6F 108.1 . 3_656 ?
C10D C6F C6F 143.9 4_566 3_656 ?
C1F C6F C9D 30.2 3_656 4_566 ?
C1F C6F C9D 96.3 . 4_566 ?
N1F C6F C9D 46.5 3_656 4_566 ?
C5F C6F C9D 73.5 . 4_566 ?
C10D C6F C9D 72.6 4_566 4_566 ?
C6F C6F C9D 71.8 3_656 4_566 ?
C22 N1 C23 125.9(13) . . ?
C22 N1 Co2 119.1(10) . . ?
C23 N1 Co2 111.5(11) . . ?
C18 O6 Zn2 115.0(12) . . ?
C12D C8D C9D 113.8 2_665 . ?
C12D C8D C10D 55.5 2_665 . ?
C9D C8D C10D 106.7 . . ?
C12D C8D C11D 138.4 2_665 . ?
C9D C8D C11D 106.4 . . ?
C10D C8D C11D 103.7 . . ?
C12D C8D N1F 56.4 2_665 2_665 ?
C9D C8D N1F 57.4 . 2_665 ?
C10D C8D N1F 75.6 . 2_665 ?
C11D C8D N1F 161.6 . 2_665 ?
C12D C8D C5D 52.4(17) 2_665 . ?
C9D C8D C5D 120.2(14) . . ?
C10D C8D C5D 104(2) . . ?
C11D C8D C5D 114.2(5) . . ?
N1F C8D C5D 83.4(4) 2_665 . ?
C12D C8D C3D 49.5(6) 2_665 2_665 ?
C9D C8D C3D 122.6(8) . 2_665 ?
C10D C8D C3D 100.7(8) . 2_665 ?
C11D C8D C3D 114.7(4) . 2_665 ?
N1F C8D C3D 83.2(4) 2_665 2_665 ?
C5D C8D C3D 4(2) . 2_665 ?
C1F C9D C8D 104.9 2_665 . ?
C1F C9D N1F 59.4 2_665 2_665 ?
C8D C9D N1F 68.5 . 2_665 ?
C1F C9D C2F 70.5 2_665 2_665 ?
C8D C9D C2F 105.3 . 2_665 ?
N1F C9D C2F 124.3 2_665 2_665 ?
C1F C9D C6F 19.0 2_665 4_566 ?
C8D C9D C6F 85.9 . 4_566 ?
N1F C9D C6F 49.4 2_665 4_566 ?
C2F C9D C6F 75.4 2_665 4_566 ?
C12D C10D C8D 54.9 2_665 . ?
C12D C10D C6F 95.0 2_665 4_566 ?
C8D C10D C6F 92.7 . 4_566 ?
C12D C10D N1F 48.0 2_665 2_665 ?
C8D C10D N1F 56.8 . 2_665 ?
C6F C10D N1F 49.0 4_566 2_665 ?
C12D C10D C5F 133.7 2_665 4_566 ?
C8D C10D C5F 90.5 . 4_566 ?
C6F C10D C5F 52.8 4_566 4_566 ?
N1F C10D C5F 88.7 2_665 4_566 ?
O15 C20 O13 144(2) . . ?
O15 C20 C45 123(2) . . ?
O13 C20 C45 92.1(17) . . ?
O6 C18 O12 122.2(16) . . ?
O6 C18 C8 124.8(17) . . ?
O12 C18 C8 111.0(16) . . ?
C29 C19 C28 129.0(17) . . ?
C29 C19 C30 110.7(15) . . ?
C28 C19 C30 106.3(16) . . ?
C29 C19 C10 110.2(13) . . ?
C28 C19 C10 98.8(13) . . ?
C30 C19 C10 96.6(14) . . ?
C20 O13 Zn2 102.6(12) . . ?
C16 C22 N1 126.6(16) . . ?
C25 C24 C23 97.0(16) . . ?
C31 C27 C11 103.5(14) . . ?
C31 C23 N1 98.7(12) . . ?
C31 C23 C24 111.8(14) . . ?
N1 C23 C24 107.2(14) . . ?
C24 C25 C11 103.2(17) . . ?
C23 C31 C27 99.1(13) . . ?
C23 C31 N2 109.4(14) . . ?
C27 C31 N2 100.8(13) . . ?
C37 N2 C31 119.6(19) . . ?
C37 N2 Co2 142.8(18) . . ?
C31 N2 Co2 97.1(12) . . ?
N2 C37 C33 103(3) . 1_455 ?
C36 C42 C41 113.0(15) . . ?
C36 C42 C43 115.5(15) . . ?
C41 C42 C43 112.3(16) . . ?
C36 C42 C39 107.7(17) . . ?
C41 C42 C39 114.5(16) . . ?
C43 C42 C39 92.2(14) . . ?
Zn2 O8 Zn2 120.7(6) . 2_665 ?
C2D C1D C2D 120.4(6) 2_665 . ?
C2D C1D C6D 7(6) 2_665 . ?
C2D C1D C6D 119.9(6) . . ?
C2D C1D C6D 119.9(6) 2_665 2_665 ?
C2D C1D C6D 7(6) . 2_665 ?
C6D C1D C6D 120.3(6) . 2_665 ?
C2D C1D C7D 119.8(3) 2_665 . ?
C2D C1D C7D 119.8(3) . . ?
C6D C1D C7D 119.9(3) . . ?
C6D C1D C7D 119.9(3) 2_665 . ?
C6D C2D C3D 91(4) 2_665 . ?
C6D C2D C1D 87(4) 2_665 . ?
C3D C2D C1D 119.7(4) . . ?
C6D C2D C5D 86(5) 2_665 2_665 ?
C3D C2D C5D 5(3) . 2_665 ?
C1D C2D C5D 119.6(9) . 2_665 ?
C5D C3D C4D 89(4) 2_665 . ?
C5D C3D C2D 89(4) 2_665 . ?
C4D C3D C2D 120.0(4) . . ?
C5D C3D C12D 116(4) 2_665 . ?
C4D C3D C12D 104.4(6) . . ?
C2D C3D C12D 129(2) . . ?
C5D C3D C6D 83(5) 2_665 2_665 ?
C4D C3D C6D 119.2(8) . 2_665 ?
C2D C3D C6D 7(6) . 2_665 ?
C12D C3D C6D 133(2) . 2_665 ?
C5D C3D C8D 83(4) 2_665 2_665 ?
C4D C3D C8D 131.8(7) . 2_665 ?
C2D C3D C8D 107.4(6) . 2_665 ?
C12D C3D C8D 42.0(2) . 2_665 ?
C6D C3D C8D 106.9(5) 2_665 2_665 ?
O3D C4D C3D 119.9(3) . 2_665 ?
O3D C4D C3D 119.9(3) . . ?
C3D C4D C3D 120.2(5) 2_665 . ?
O3D C4D C5D 119.8(3) . . ?
C3D C4D C5D 5(3) 2_665 . ?
C3D C4D C5D 120.1(4) . . ?
O3D C4D C5D 119.8(3) . 2_665 ?
C3D C4D C5D 120.1(4) 2_665 2_665 ?
C3D C4D C5D 5(3) . 2_665 ?
C5D C4D C5D 120.4(5) . 2_665 ?
C3D C5D C4D 86(4) 2_665 . ?
C3D C5D C6D 93(5) 2_665 . ?
C4D C5D C6D 119.7(4) . . ?
C3D C5D C2D 86(6) 2_665 2_665 ?
C4D C5D C2D 119.6(8) . 2_665 ?
C6D C5D C2D 7(6) . 2_665 ?
C3D C5D C12D 59(5) 2_665 2_665 ?
C4D C5D C12D 101.4(18) . 2_665 ?
C6D C5D C12D 129(3) . 2_665 ?
C2D C5D C12D 124(4) 2_665 2_665 ?
C3D C5D C8D 93(5) 2_665 . ?
C4D C5D C8D 132.4(5) . . ?
C6D C5D C8D 107.9(6) . . ?
C2D C5D C8D 107.8(5) 2_665 . ?
C12D C5D C8D 42.1(2) 2_665 . ?
C2D C6D C1D 86(4) 2_665 . ?
C2D C6D C5D 88(4) 2_665 . ?
C1D C6D C5D 119.8(6) . . ?
C2D C6D C3D 83(4) 2_665 2_665 ?
C1D C6D C3D 118.9(10) . 2_665 ?
C5D C6D C3D 5(3) . 2_665 ?
O1D C7D O1D 132.2(19) 2_665 . ?
O1D C7D C1D 113.9(9) 2_665 . ?
O1D C7D C1D 113.9(9) . . ?
C7D O1D Zn2 129.9(11) . 4_566 ?
C4D O3D Co1 144.3(7) . . ?
C4D O3D Co1 144.3(7) . 2_665 ?
Co1 O3D Co1 71.5(13) . 2_665 ?
C8D C12D C10D 69.6 2_665 2_665 ?
C8D C12D N1F 75.5 2_665 . ?
C10D C12D N1F 89.9 2_665 . ?
C8D C12D C3D 88.5(7) 2_665 . ?
C10D C12D C3D 145.0(5) 2_665 . ?
N1F C12D C3D 111.3(12) . . ?
C8D C12D C5D 85.5(16) 2_665 2_665 ?
C10D C12D C5D 145.0(4) 2_665 2_665 ?
N1F C12D C5D 107.8(18) . 2_665 ?
C3D C12D C5D 4(3) . 2_665 ?
C12D N1F C1F 123.7 . . ?
C12D N1F C9D 102.2 . 2_665 ?
C1F N1F C9D 55.6 . 2_665 ?
C12D N1F C6F 103.7 . 3_656 ?
C1F N1F C6F 33.9 . 3_656 ?
C9D N1F C6F 84.1 2_665 3_656 ?
C12D N1F C8D 48.1 . 2_665 ?
C1F N1F C8D 92.1 . 2_665 ?
C9D N1F C8D 54.0 2_665 2_665 ?
C6F N1F C8D 97.4 3_656 2_665 ?
C12D N1F C10D 42.1 . 2_665 ?
C1F N1F C10D 82.3 . 2_665 ?
C9D N1F C10D 84.9 2_665 2_665 ?
C6F N1F C10D 63.9 3_656 2_665 ?
C8D N1F C10D 47.6 2_665 2_665 ?
C12D N1F Co1 116.68(14) . . ?
C1F N1F Co1 110.14(17) . . ?
C9D N1F Co1 136.73(8) 2_665 . ?
C6F N1F Co1 103.28(15) 3_656 . ?
C8D N1F Co1 157.37(17) 2_665 . ?
C10D N1F Co1 136.91(2) 2_665 . ?
O6 Zn2 O8 118.2(4) . . ?
O6 Zn2 O1D 96.1(6) . 4_566 ?
O8 Zn2 O1D 103.6(4) . 4_566 ?
O6 Zn2 O13 114.5(4) . . ?
O8 Zn2 O13 116.5(4) . . ?
O1D Zn2 O13 103.5(6) 4_566 . ?
C27 C11 C25 96.7(13) . . ?
O3D Co1 O3D 108.5(13) 3_656 . ?
O3D Co1 N1F 168.9(8) 3_656 . ?
O3D Co1 N1F 82.6(6) . . ?
O3D Co1 N1F 82.6(6) 3_656 3_656 ?
O3D Co1 N1F 168.9(8) . 3_656 ?
N1F Co1 N1F 86.3(3) . 3_656 ?
O3D Co1 Co1 54.3(7) 3_656 2_665 ?
O3D Co1 Co1 54.3(7) . 2_665 ?
N1F Co1 Co1 136.85(17) . 2_665 ?
N1F Co1 Co1 136.85(17) 3_656 2_665 ?
O3D Co1 O1F 77(2) 3_656 3_656 ?
O3D Co1 O1F 92(2) . 3_656 ?
N1F Co1 O1F 103(2) . 3_656 ?
N1F Co1 O1F 91.0(18) 3_656 3_656 ?
Co1 Co1 O1F 80.7(14) 2_665 3_656 ?
O3D Co1 O1F 92(2) 3_656 . ?
O3D Co1 O1F 77(2) . . ?
N1F Co1 O1F 91.0(18) . . ?
N1F Co1 O1F 103(2) 3_656 . ?
Co1 Co1 O1F 80.7(14) 2_665 . ?
O1F Co1 O1F 161(3) 3_656 . ?
O1F O1F Co1 94(2) 4_566 . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        36.42
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.698
_refine_diff_density_min         -0.216
_refine_diff_density_rms         0.054