# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 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
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_sen-116-ds1


_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            CFA-1
_chemical_formula_moiety         '[Zn(CoZn3)(OAc)4(bibta)3]'
_chemical_formula_sum            'C44 H30 N18 O8 Zn5'
_exptl_crystal_recrystallization_method N-methylformamide
_chemical_melting_point          ?

_exptl_crystal_description       'trigonal prism'
_exptl_crystal_colour            'light brown'

_diffrn_ambient_temperature      100(2)
_diffrn_ambient_pressure         100
_chemical_formula_weight         1265.71

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0060 0.0030 '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 0.0100 0.0050 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0180 0.0100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.0350 2.0980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'P 3 2 1'
_symmetry_int_tables_number      150
_chemical_absolute_configuration ad

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'y, x, -z'
'-x+y, -x, z'
'-x, -x+y, -z'
'x-y, -y, -z'

_cell_length_a                   17.750(3)
_cell_length_b                   17.750(3)
_cell_length_c                   19.192(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     5236.7(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.803
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1268
_exptl_absorpt_coefficient_mu    2.097
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.88561
_diffrn_source                   synchrotron
_diffrn_source_type              'BESSY BL MX-14.2'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'MX-225 CCD'
_diffrn_measurement_method       '\D\f scans'
_diffrn_reflns_number            17630
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_av_unetI/netI     0.0707
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         1.65
_diffrn_reflns_theta_max         33.98
_reflns_number_total             7177
_reflns_number_gt                6609
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'marCCD 1994-2002'
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_structure_solution    'SHELXL-97(Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Diamond 3.1'
_computing_publication_material  WinGX

_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^)+(0.0691P)^2^] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.033(9)
_refine_ls_number_reflns         7177
_refine_ls_number_parameters     257
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0450
_refine_ls_wR_factor_ref         0.1131
_refine_ls_wR_factor_gt          0.1111
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_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
Zn1 Zn 0.3333 0.6667 0.73553(3) 0.01547(13) Uani 1 3 d S . .
Zn2 Zn 0.3333 0.6667 0.92204(3) 0.02103(14) Uani 1 3 d S . .
Zn3 Zn 0.12712(2) 0.63128(2) 0.672159(18) 0.01832(10) Uani 1 1 d . . .
O1A O 0.0555(4) 0.6221(4) 0.5675(4) 0.0570(15) Uani 0.57 1 d P A 1
O2A O 0.0065(4) 0.6037(7) 0.6723(4) 0.073(2) Uani 0.57 1 d P A 1
O1B O 0.0454(4) 0.6567(5) 0.6177(5) 0.055(2) Uani 0.43 1 d P A 2
O2B O -0.0168(4) 0.5335(5) 0.6725(4) 0.0463(17) Uani 0.43 1 d P A 2
C1 C -0.0123(5) 0.5968(5) 0.6190(5) 0.083(2) Uani 1 1 d . A .
C2 C -0.1013(4) 0.5755(6) 0.5924(5) 0.113(3) Uani 1 1 d . . .
H2A H -0.1066 0.6279 0.5943 0.135 Uiso 1 1 calc R A .
H2B H -0.1464 0.5300 0.6215 0.135 Uiso 1 1 calc R . .
H2C H -0.1083 0.5550 0.5441 0.135 Uiso 1 1 calc R . .
O3 O 0.3057(7) 0.7327(8) 1.0168(6) 0.058(3) Uani 0.33 1 d PU . .
O4 O 0.2928(8) 0.6602(12) 1.0167(6) 0.064(3) Uani 0.33 1 d PU . .
C3 C 0.3333 0.6667 1.0519(8) 0.142(8) Uani 1 3 d S . .
C4 C 0.3333 0.6667 1.1273(6) 0.164(8) Uani 1 3 d S . .
H4A H 0.3396 0.7216 1.1443 0.197 Uiso 0.33 1 calc PR . .
H4B H 0.3820 0.6604 1.1443 0.197 Uiso 0.33 1 calc PR . .
H4C H 0.2784 0.6180 1.1443 0.197 Uiso 0.33 1 calc PR . .
N1 N 0.25569(17) 0.49349(16) 0.64706(13) 0.0194(5) Uani 1 1 d . A .
N2 N 0.24261(16) 0.55677(16) 0.66966(14) 0.0186(5) Uani 1 1 d . . .
N3 N 0.16899(16) 0.54785(16) 0.64334(15) 0.0203(5) Uani 1 1 d . A .
C5 C 0.1327(2) 0.47645(19) 0.60253(17) 0.0213(6) Uani 1 1 d . . .
C6 C 0.1883(2) 0.4414(2) 0.60456(17) 0.0221(6) Uani 1 1 d . A .
C7 C 0.1687(2) 0.3660(2) 0.5658(2) 0.0290(7) Uani 1 1 d . . .
H7 H 0.2054 0.3413 0.5670 0.035 Uiso 1 1 calc R A .
C8 C 0.0945(2) 0.3303(2) 0.5267(2) 0.0326(8) Uani 1 1 d . A .
H8 H 0.0794 0.2792 0.5006 0.039 Uiso 1 1 calc R . .
C9 C 0.0385(2) 0.3669(2) 0.52327(19) 0.0267(7) Uani 1 1 d . . .
C10 C 0.0574(2) 0.4392(2) 0.56144(18) 0.0247(7) Uani 1 1 d . A .
H10 H 0.0204 0.4636 0.5602 0.030 Uiso 1 1 calc R . .
N4 N 0.14735(15) 0.63271(16) 0.77672(14) 0.0203(5) Uani 1 1 d . A .
N5 N 0.22396(17) 0.64763(17) 0.80086(14) 0.0200(5) Uani 1 1 d . . .
N6 N 0.22334(16) 0.64164(17) 0.86958(13) 0.0196(5) Uani 1 1 d . A .
C11 C 0.0947(2) 0.6161(2) 0.83284(16) 0.0231(6) Uani 1 1 d . . .
C12 C 0.14271(19) 0.6220(2) 0.89214(16) 0.0209(6) Uani 1 1 d . A .
C13 C 0.1071(2) 0.6068(2) 0.95964(17) 0.0259(7) Uani 1 1 d . . .
H13 H 0.1405 0.6107 0.9995 0.031 Uiso 1 1 calc R A .
C14 C 0.0219(2) 0.5860(2) 0.96517(17) 0.0287(7) Uani 1 1 d . . .
C15 C -0.02668(16) 0.58151(17) 0.90472(14) 0.0319(8) Uani 1 1 d . . .
H15 H -0.0854 0.5677 0.9103 0.038 Uiso 1 1 calc R A .
C16 C 0.00735(16) 0.59611(17) 0.83888(14) 0.0299(7) Uani 1 1 d R A .
H16 H -0.0261 0.5930 0.7992 0.036 Uiso 1 1 calc R . .

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 0.02060(17) 0.02060(17) 0.0052(3) 0.000 0.000 0.01030(9)
Zn2 0.0279(2) 0.0279(2) 0.0072(3) 0.000 0.000 0.01397(10)
Zn3 0.02056(18) 0.02472(19) 0.00907(16) 0.00382(14) 0.00170(13) 0.01086(15)
O1A 0.054(4) 0.060(3) 0.056(4) 0.000(3) 0.000(3) 0.028(3)
O2A 0.044(3) 0.152(8) 0.040(4) 0.009(5) 0.000(3) 0.062(5)
O1B 0.032(3) 0.061(5) 0.061(6) 0.034(4) -0.009(4) 0.015(4)
O2B 0.038(4) 0.054(4) 0.043(4) 0.010(4) -0.002(3) 0.021(3)
C1 0.070(4) 0.085(4) 0.115(7) -0.044(4) -0.045(4) 0.053(4)
C2 0.069(4) 0.140(7) 0.135(8) -0.028(6) -0.057(5) 0.057(5)
O3 0.059(6) 0.077(7) 0.038(6) 0.001(5) 0.001(4) 0.034(6)
O4 0.079(8) 0.107(8) 0.010(4) 0.010(6) 0.015(4) 0.049(10)
C3 0.210(13) 0.210(13) 0.008(6) 0.000 0.000 0.105(7)
C4 0.239(13) 0.239(13) 0.015(6) 0.000 0.000 0.119(6)
N1 0.0227(13) 0.0242(12) 0.0117(11) -0.0013(10) -0.0039(10) 0.0121(10)
N2 0.0228(12) 0.0237(12) 0.0093(11) 0.0005(10) -0.0023(9) 0.0116(10)
N3 0.0244(12) 0.0252(13) 0.0152(13) -0.0025(10) -0.0042(10) 0.0153(11)
C5 0.0282(15) 0.0227(14) 0.0140(14) 0.0000(12) -0.0041(12) 0.0136(13)
C6 0.0261(15) 0.0255(15) 0.0142(14) -0.0009(13) -0.0080(12) 0.0125(13)
C7 0.0342(18) 0.0305(16) 0.0284(18) -0.0057(14) -0.0116(14) 0.0207(14)
C8 0.0416(19) 0.0286(16) 0.031(2) -0.0135(15) -0.0182(16) 0.0199(15)
C9 0.0321(17) 0.0274(16) 0.0207(16) -0.0047(13) -0.0122(14) 0.0149(14)
C10 0.0279(16) 0.0299(16) 0.0192(16) 0.0005(13) -0.0078(13) 0.0165(14)
N4 0.0211(12) 0.0273(13) 0.0114(12) 0.0031(10) 0.0024(9) 0.0111(10)
N5 0.0218(12) 0.0261(12) 0.0100(12) 0.0057(10) 0.0035(10) 0.0105(10)
N6 0.0221(12) 0.0265(13) 0.0062(11) -0.0004(10) 0.0008(10) 0.0093(10)
C11 0.0253(14) 0.0317(16) 0.0110(14) 0.0040(13) 0.0039(12) 0.0134(13)
C12 0.0240(14) 0.0274(15) 0.0097(14) 0.0037(12) 0.0050(11) 0.0117(12)
C13 0.0274(15) 0.0358(17) 0.0099(14) 0.0023(12) 0.0016(12) 0.0124(14)
C14 0.0317(17) 0.0367(18) 0.0153(16) 0.0047(14) 0.0083(14) 0.0154(14)
C15 0.0227(15) 0.048(2) 0.0212(17) 0.0079(15) 0.0084(14) 0.0150(15)
C16 0.0260(16) 0.048(2) 0.0153(16) 0.0036(15) 0.0041(13) 0.0186(15)

_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 N5 2.191(3) . ?
Zn1 N5 2.191(3) 4_565 ?
Zn1 N5 2.191(3) 2_665 ?
Zn1 N2 2.203(3) 4_565 ?
Zn1 N2 2.203(3) . ?
Zn1 N2 2.203(3) 2_665 ?
Zn2 O4 1.936(10) . ?
Zn2 O4 1.936(10) 4_565 ?
Zn2 O4 1.936(10) 2_665 ?
Zn2 N6 2.038(3) . ?
Zn2 N6 2.038(3) 4_565 ?
Zn2 N6 2.038(3) 2_665 ?
Zn2 O3 2.345(11) . ?
Zn2 O3 2.345(11) 4_565 ?
Zn2 O3 2.345(11) 2_665 ?
Zn2 C3 2.493(15) . ?
Zn3 O2A 1.943(6) . ?
Zn3 O1B 2.013(6) . ?
Zn3 N4 2.037(3) . ?
Zn3 N3 2.038(3) . ?
Zn3 N1 2.043(3) 4_565 ?
Zn3 O2B 2.259(7) . ?
Zn3 O1A 2.339(7) . ?
Zn3 C1 2.455(6) . ?
O1A C1 1.443(12) . ?
O2A C1 1.065(10) . ?
O1B C1 1.045(9) . ?
O2B C1 1.496(12) . ?
C1 C2 1.518(8) . ?
O3 O4 1.19(2) . ?
O3 O4 1.38(2) 4_565 ?
O3 C3 1.627(12) . ?
O4 C3 0.952(12) . ?
O4 O4 1.16(2) 4_565 ?
O4 O4 1.16(2) 2_665 ?
O4 O3 1.38(2) 2_665 ?
C3 O4 0.952(13) 4_565 ?
C3 O4 0.952(12) 2_665 ?
C3 C4 1.447(17) . ?
C3 O3 1.627(13) 2_665 ?
C3 O3 1.627(12) 4_565 ?
N1 N2 1.328(4) . ?
N1 C6 1.359(4) . ?
N1 Zn3 2.043(3) 2_665 ?
N2 N3 1.335(4) . ?
N3 C5 1.348(4) . ?
C5 C10 1.401(4) . ?
C5 C6 1.406(4) . ?
C6 C7 1.414(5) . ?
C7 C8 1.366(5) . ?
C8 C9 1.436(5) . ?
C9 C10 1.366(5) . ?
C9 C9 1.482(6) 5_556 ?
N4 N5 1.332(4) . ?
N4 C11 1.358(4) . ?
N5 N6 1.323(4) . ?
N6 C12 1.363(4) . ?
C11 C12 1.394(4) . ?
C11 C16 1.413(4) . ?
C12 C13 1.407(4) . ?
C13 C14 1.370(5) . ?
C14 C15 1.423(4) . ?
C14 C14 1.497(6) 5_557 ?
C15 C16 1.3684 . ?

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
N5 Zn1 N5 90.49(10) . 4_565 ?
N5 Zn1 N5 90.49(10) . 2_665 ?
N5 Zn1 N5 90.49(10) 4_565 2_665 ?
N5 Zn1 N2 89.56(9) . 4_565 ?
N5 Zn1 N2 89.59(10) 4_565 4_565 ?
N5 Zn1 N2 179.90(10) 2_665 4_565 ?
N5 Zn1 N2 89.59(10) . . ?
N5 Zn1 N2 179.90(14) 4_565 . ?
N5 Zn1 N2 89.56(9) 2_665 . ?
N2 Zn1 N2 90.36(10) 4_565 . ?
N5 Zn1 N2 179.90(10) . 2_665 ?
N5 Zn1 N2 89.56(9) 4_565 2_665 ?
N5 Zn1 N2 89.59(10) 2_665 2_665 ?
N2 Zn1 N2 90.36(10) 4_565 2_665 ?
N2 Zn1 N2 90.36(10) . 2_665 ?
O4 Zn2 O4 34.9(7) . 4_565 ?
O4 Zn2 O4 34.9(6) . 2_665 ?
O4 Zn2 O4 34.9(6) 4_565 2_665 ?
O4 Zn2 N6 99.4(4) . . ?
O4 Zn2 N6 129.2(5) 4_565 . ?
O4 Zn2 N6 126.5(5) 2_665 . ?
O4 Zn2 N6 126.5(5) . 4_565 ?
O4 Zn2 N6 99.4(4) 4_565 4_565 ?
O4 Zn2 N6 129.2(5) 2_665 4_565 ?
N6 Zn2 N6 97.71(9) . 4_565 ?
O4 Zn2 N6 129.2(5) . 2_665 ?
O4 Zn2 N6 126.5(5) 4_565 2_665 ?
O4 Zn2 N6 99.4(4) 2_665 2_665 ?
N6 Zn2 N6 97.71(9) . 2_665 ?
N6 Zn2 N6 97.71(9) 4_565 2_665 ?
O4 Zn2 O3 30.4(6) . . ?
O4 Zn2 O3 36.0(6) 4_565 . ?
O4 Zn2 O3 59.3(5) 2_665 . ?
N6 Zn2 O3 94.3(3) . . ?
N6 Zn2 O3 98.3(3) 4_565 . ?
N6 Zn2 O3 158.5(3) 2_665 . ?
O4 Zn2 O3 59.3(5) . 4_565 ?
O4 Zn2 O3 30.4(6) 4_565 4_565 ?
O4 Zn2 O3 36.0(6) 2_665 4_565 ?
N6 Zn2 O3 158.5(3) . 4_565 ?
N6 Zn2 O3 94.3(3) 4_565 4_565 ?
N6 Zn2 O3 98.3(3) 2_665 4_565 ?
O3 Zn2 O3 66.3(4) . 4_565 ?
O4 Zn2 O3 36.0(6) . 2_665 ?
O4 Zn2 O3 59.3(5) 4_565 2_665 ?
O4 Zn2 O3 30.4(6) 2_665 2_665 ?
N6 Zn2 O3 98.3(3) . 2_665 ?
N6 Zn2 O3 158.5(3) 4_565 2_665 ?
N6 Zn2 O3 94.3(3) 2_665 2_665 ?
O3 Zn2 O3 66.3(4) . 2_665 ?
O3 Zn2 O3 66.3(4) 4_565 2_665 ?
O4 Zn2 C3 20.3(4) . . ?
O4 Zn2 C3 20.3(4) 4_565 . ?
O4 Zn2 C3 20.3(4) 2_665 . ?
N6 Zn2 C3 119.59(7) . . ?
N6 Zn2 C3 119.59(7) 4_565 . ?
N6 Zn2 C3 119.59(7) 2_665 . ?
O3 Zn2 C3 39.2(3) . . ?
O3 Zn2 C3 39.2(3) 4_565 . ?
O3 Zn2 C3 39.2(3) 2_665 . ?
O2A Zn3 O1B 39.7(3) . . ?
O2A Zn3 N4 99.6(2) . . ?
O1B Zn3 N4 130.6(3) . . ?
O2A Zn3 N3 125.0(3) . . ?
O1B Zn3 N3 126.0(3) . . ?
N4 Zn3 N3 98.65(11) . . ?
O2A Zn3 N1 130.2(3) . 4_565 ?
O1B Zn3 N1 96.0(2) . 4_565 ?
N4 Zn3 N1 98.23(10) . 4_565 ?
N3 Zn3 N1 97.39(10) . 4_565 ?
O2A Zn3 O2B 29.1(3) . . ?
O1B Zn3 O2B 60.6(3) . . ?
N4 Zn3 O2B 97.5(2) . . ?
N3 Zn3 O2B 97.2(2) . . ?
N1 Zn3 O2B 156.6(2) 4_565 . ?
O2A Zn3 O1A 59.5(3) . . ?
O1B Zn3 O1A 30.9(3) . . ?
N4 Zn3 O1A 158.96(19) . . ?
N3 Zn3 O1A 95.71(18) . . ?
N1 Zn3 O1A 95.07(17) 4_565 . ?
O2B Zn3 O1A 65.3(3) . . ?
O2A Zn3 C1 24.7(3) . . ?
O1B Zn3 C1 24.6(3) . . ?
N4 Zn3 C1 124.2(2) . . ?
N3 Zn3 C1 113.24(17) . . ?
N1 Zn3 C1 120.1(2) 4_565 . ?
O2B Zn3 C1 36.7(3) . . ?
O1A Zn3 C1 34.9(3) . . ?
C1 O1A Zn3 76.9(4) . . ?
C1 O2A Zn3 105.6(6) . . ?
C1 O1B Zn3 102.1(6) . . ?
C1 O2B Zn3 78.8(4) . . ?
O1B C1 O2A 79.3(8) . . ?
O1B C1 O1A 55.0(7) . . ?
O2A C1 O1A 117.3(7) . . ?
O1B C1 O2B 115.9(7) . . ?
O2A C1 O2B 47.2(7) . . ?
O1A C1 O2B 115.3(5) . . ?
O1B C1 C2 127.9(8) . . ?
O2A C1 C2 125.4(9) . . ?
O1A C1 C2 116.7(8) . . ?
O2B C1 C2 112.7(7) . . ?
O1B C1 Zn3 53.3(5) . . ?
O2A C1 Zn3 49.7(4) . . ?
O1A C1 Zn3 68.1(4) . . ?
O2B C1 Zn3 64.5(4) . . ?
C2 C1 Zn3 175.1(7) . . ?
O4 O3 O4 53.1(11) . 4_565 ?
O4 O3 C3 35.4(6) . . ?
O4 O3 C3 35.7(6) 4_565 . ?
O4 O3 Zn2 55.4(6) . . ?
O4 O3 Zn2 55.6(5) 4_565 . ?
C3 O3 Zn2 75.3(7) . . ?
C3 O4 O4 52.4(6) . 4_565 ?
C3 O4 O4 52.4(6) . 2_665 ?
O4 O4 O4 60.000(7) 4_565 2_665 ?
C3 O4 O3 98.3(15) . . ?
O4 O4 O3 71.9(19) 4_565 . ?
O4 O4 O3 131.9(19) 2_665 . ?
C3 O4 O3 86.5(12) . 2_665 ?
O4 O4 O3 115.0(16) 4_565 2_665 ?
O4 O4 O3 55.0(16) 2_665 2_665 ?
O3 O4 O3 173.1(11) . 2_665 ?
C3 O4 Zn2 115.0(11) . . ?
O4 O4 Zn2 72.6(3) 4_565 . ?
O4 O4 Zn2 72.6(3) 2_665 . ?
O3 O4 Zn2 94.2(9) . . ?
O3 O4 Zn2 88.3(8) 2_665 . ?
O4 C3 O4 75.1(12) . 4_565 ?
O4 C3 O4 75.1(12) . 2_665 ?
O4 C3 O4 75.1(12) 4_565 2_665 ?
O4 C3 C4 135.3(8) . . ?
O4 C3 C4 135.3(8) 4_565 . ?
O4 C3 C4 135.3(8) 2_665 . ?
O4 C3 O3 46.3(11) . . ?
O4 C3 O3 57.8(12) 4_565 . ?
O4 C3 O3 109.8(13) 2_665 . ?
C4 C3 O3 114.5(6) . . ?
O4 C3 O3 57.8(12) . 2_665 ?
O4 C3 O3 109.8(13) 4_565 2_665 ?
O4 C3 O3 46.3(12) 2_665 2_665 ?
C4 C3 O3 114.5(6) . 2_665 ?
O3 C3 O3 104.0(7) . 2_665 ?
O4 C3 O3 109.8(13) . 4_565 ?
O4 C3 O3 46.3(12) 4_565 4_565 ?
O4 C3 O3 57.8(12) 2_665 4_565 ?
C4 C3 O3 114.5(6) . 4_565 ?
O3 C3 O3 104.0(7) . 4_565 ?
O3 C3 O3 104.0(7) 2_665 4_565 ?
O4 C3 Zn2 44.7(8) . . ?
O4 C3 Zn2 44.7(8) 4_565 . ?
O4 C3 Zn2 44.7(8) 2_665 . ?
C4 C3 Zn2 180.000(5) . . ?
O3 C3 Zn2 65.5(6) . . ?
O3 C3 Zn2 65.5(6) 2_665 . ?
O3 C3 Zn2 65.5(6) 4_565 . ?
N2 N1 C6 107.8(2) . . ?
N2 N1 Zn3 119.39(19) . 2_665 ?
C6 N1 Zn3 132.6(2) . 2_665 ?
N1 N2 N3 110.5(2) . . ?
N1 N2 Zn1 125.21(19) . . ?
N3 N2 Zn1 124.13(19) . . ?
N2 N3 C5 108.1(2) . . ?
N2 N3 Zn3 120.2(2) . . ?
C5 N3 Zn3 131.6(2) . . ?
N3 C5 C10 131.7(3) . . ?
N3 C5 C6 106.8(3) . . ?
C10 C5 C6 121.5(3) . . ?
N1 C6 C5 106.8(3) . . ?
N1 C6 C7 132.6(3) . . ?
C5 C6 C7 120.6(3) . . ?
C8 C7 C6 116.9(3) . . ?
C7 C8 C9 122.7(3) . . ?
C10 C9 C8 120.0(3) . . ?
C10 C9 C9 119.5(2) . 5_556 ?
C8 C9 C9 120.4(2) . 5_556 ?
C9 C10 C5 118.2(3) . . ?
N5 N4 C11 106.9(2) . . ?
N5 N4 Zn3 120.09(19) . . ?
C11 N4 Zn3 132.9(2) . . ?
N6 N5 N4 111.4(2) . . ?
N6 N5 Zn1 123.66(19) . . ?
N4 N5 Zn1 124.72(19) . . ?
N5 N6 C12 107.6(2) . . ?
N5 N6 Zn2 120.42(19) . . ?
C12 N6 Zn2 131.9(2) . . ?
N4 C11 C12 107.7(3) . . ?
N4 C11 C16 132.0(3) . . ?
C12 C11 C16 120.3(3) . . ?
N6 C12 C11 106.5(3) . . ?
N6 C12 C13 130.9(3) . . ?
C11 C12 C13 122.6(3) . . ?
C14 C13 C12 116.9(3) . . ?
C13 C14 C15 120.5(3) . . ?
C13 C14 C14 119.9(4) . 5_557 ?
C15 C14 C14 119.5(3) . 5_557 ?
C16 C15 C14 122.99(16) . . ?
C15 C16 C11 116.66(16) . . ?

_diffrn_measured_fraction_theta_max 0.974
_diffrn_reflns_theta_full        33.98
_diffrn_measured_fraction_theta_full 0.974
_refine_diff_density_max         1.041
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.116

# 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 -0.007 -0.004 -0.002 3291 615 ' '
_platon_squeeze_details          
;
;
_database_code_depnum_ccdc_archive 'CCDC 930634'
#######################################################################
#
#                 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
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_pks41A


_audit_creation_method           SHELXL-97

_chemical_name_systematic        
; ?
;

_chemical_name_common            Co-CFA1
_chemical_formula_moiety         '[Zn3.66 Co1.34 (OAc)4(bibta)3]'
_chemical_formula_sum            'C44 H30 Co1.34 N18 O8 Zn3.66'
_chemical_formula_weight         1257.1
_chemical_melting_point          ?


_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'P 3 2 1'
_symmetry_space_group_name_Hall  'P 3;2"'
_symmetry_Int_Tables_number      150
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 y,x,-z
5 x-y,-y,-z
6 -x,-x+y,-z
_cell_length_a                   17.7771(7)
_cell_length_b                   17.7771(7)
_cell_length_c                   19.1129(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     5230.9(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_special_details            
; ?
;
_exptl_crystal_description       powder
_exptl_crystal_colour            'light red'
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_diffrn    0.7979
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1195
_exptl_absorpt_coefficient_mu    2.942
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?


_exptl_special_details           ?
_diffrn_ambient_temperature      293(2)
_diffrn_source                   X-ray
_diffrn_source_target            Cu
_diffrn_source_type              'fine-focus sealed tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54051
_diffrn_radiation_monochromator  germanium
_diffrn_measurement_device       'Bruker D8 Advance'
_diffrn_measurement_device_type  Bragg-Brentano
_diffrn_detector                 Lynxeye
_diffrn_detector_type            PSD
_pd_meas_number_of_points        3279
_pd_meas_2theta_range_min        4.440
_pd_meas_2theta_range_max        70.000
_pd_meas_2theta_range_inc        0.02
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_background_function  '36 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     'March & Dollase'
_pd_proc_ls_prof_R_factor        0.0354
_pd_proc_ls_prof_wR_factor       0.0643
_pd_proc_ls_prof_wR_expected     0.0086

_refine_special_details          
; ?
;

_refine_ls_R_factor_gt           0.0626
_refine_ls_wR_factor_gt          0.0637
_refine_ls_R_factor_all          0.0653
_refine_ls_wR_factor_all         0.0642
_refine_ls_number_parameters     38
_refine_ls_number_restraints     40
_refine_ls_number_constraints    1
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_shift/su_max          0.0032
_refine_ls_shift/su_mean         0.0003
_refine_ls_extinction_method     ?
_refine_ls_extinction_coef       ?

_pd_proc_2theta_range_min        4.44
_pd_proc_2theta_range_max        70
_pd_proc_2theta_range_inc        0.02


loop_
_pd_proc_info_excluded_regions
'from 4 to 4.400'
_pd_proc_info_data_reduction     ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.0191 0.0095 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Co -2.2841 3.6010 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
N 0.0329 0.0188 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0516 0.0335 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Zn -1.5557 0.6946 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       'Diffractometer software'
_computing_cell_refinement       Jana2006
_computing_data_reduction        ?
_computing_structure_solution    'Model from CFA-1'
_computing_structure_refinement  Jana2006
_computing_molecular_graphics    Diamond
_computing_publication_material  Word


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.333333 0.666667 0.7350(6) Uiso 0.028(4) 2 1 d . . .
Co1 Co 0.333333 0.666667 0.9237(9) Uiso 0.01(2) 2 0.66(1) d . . .
Zn3 Zn 0.1275(7) 0.6319(6) 0.6715(5) Uiso 0.028(4) 6 0.77(2) d . . .
O1a O 0.059(6) 0.622(7) 0.573(5) Uiso 0.05(3) 6 0.559 d . . .
O2b O -0.010(7) 0.5400(10) 0.678(6) Uiso 0.05(3) 6 0.441 d . . .
C1 C -0.0124(7) 0.59803(10) 0.6195(8) Uiso 0.02(2) 6 1 d . . .
C2 C -0.1009(6) 0.5757(2) 0.5925(2) Uiso 0.02(2) 6 1 d . . .
O3 O 0.27(2) 0.70(2) 1.0122(6) Uiso 0.05(3) 6 0.33 d . . .
O4 O 0.271(6) 0.63(3) 1.0152(5) Uiso 0.05(3) 6 0.33 d . . .
C3 C 0.333333 0.666667 1.0517(5) Uiso 0.02(2) 2 1 d . . .
C4 C 0.333333 0.666667 1.1271(5) Uiso 0.02(2) 2 1 d . . .
N1 N 0.2389(8) 0.739(2) 0.640(3) Uiso 0.04(3) 6 1 d . . .
N2 N 0.31534(10) 0.754(3) 0.664(4) Uiso 0.04(3) 6 1 d . . .
N3 N 0.173(2) 0.555(3) 0.6340(5) Uiso 0.04(3) 6 1 d . . .
C5 C 0.345(3) 0.859(3) 0.591(5) Uiso 0.02(2) 6 1 d . . .
C6 C 0.25251(10) 0.808(4) 0.600(6) Uiso 0.02(2) 6 1 d . . .
C7 C 0.383(2) 0.940(4) 0.557(6) Uiso 0.02(2) 6 1 d . . .
C8 C 0.23658(10) 0.902(4) 0.522(5) Uiso 0.02(2) 6 1 d . . .
C9 C 0.198(2) 0.827(3) 0.560(5) Uiso 0.02(2) 6 1 d . . .
C10 C 0.32817(10) 0.961(7) 0.519(9) Uiso 0.02(2) 6 1 d . . .
N4 N 0.147(2) 0.633(7) 0.7765(5) Uiso 0.04(3) 6 1 d . . .
N5 N 0.222(3) 0.644(9) 0.8008(7) Uiso 0.04(3) 6 1 d . . .
N6 N 0.22399(10) 0.641(4) 0.8707(5) Uiso 0.04(3) 6 1 d . . .
C11 C 0.096(2) 0.624(5) 0.8334(5) Uiso 0.02(2) 6 1 d . . .
C12 C 0.14528(10) 0.628(4) 0.8926(5) Uiso 0.02(2) 6 1 d . . .
C13 C 0.110(3) 0.6122(10) 0.9616(9) Uiso 0.02(2) 6 1 d . . .
C14 C 0.026(4) 0.598(9) 0.9657(9) Uiso 0.02(2) 6 1 d . . .
C15 C 0.011(3) 0.607(8) 0.840(2) Uiso 0.02(2) 6 1 d . . .
C16 C -0.026(3) 0.587(9) 0.90564(10) Uiso 0.02(2) 6 1 d . . .
O1b O 0.033(6) 0.655(5) 0.643(9) Uiso 0.05(3) 6 0.441 d . . .
O2a O 0.0010(6) 0.6027(6) 0.6748(5) Uiso 0.05(3) 6 0.559 d . . .
Zn2 Zn 0.333333 0.666667 0.9237(9) Uiso 0.01(2) 2 0.34(1) d . . .
Co2 Co 0.1275(7) 0.6319(6) 0.6715(5) Uiso 0.028(4) 6 0.23(2) d . . .
H2a H -0.129217 0.518155 0.573218 Uiso 0.038 6 1 d . . .
H2b H -0.094761 0.616495 0.55692 Uiso 0.038 6 1 d . . .
H2c H -0.135181 0.578273 0.630315 Uiso 0.038 6 1 d . . .
H4a H 0.313611 0.608842 1.143813 Uiso 0.038 6 0.99 d . . .
H7 H 0.442293 0.979422 0.560565 Uiso 0.038 6 1 d . . .
H8 H 0.200694 0.916706 0.497074 Uiso 0.038 6 1 d . . .
H9 H 0.13797 0.790026 0.559629 Uiso 0.038 6 1 d . . .
H13 H 0.140779 0.611229 1.000635 Uiso 0.038 6 1 d . . .
H15 H -0.0199 0.609387 0.801769 Uiso 0.038 6 1 d . . .
H16 H -0.085518 0.566649 0.910802 Uiso 0.038 6 1 d . . .


loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
? ? ? ? ? ? ? ?


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 N2 . . 2.20(6) ?
Zn1 N2 . 2_665 2.20(6) ?
Zn1 N2 . 3_565 2.20(6) ?
Zn1 N5 . . 2.20(6) ?
Zn1 N5 . 2_665 2.20(16) ?
Zn1 N5 . 3_565 2.20(5) ?
Co1 O4 . . 2.00(6) ?
Co1 O4 . 2_665 2.0(3) ?
Co1 O4 . 3_565 2.00(7) ?
Co1 N6 . . 2.03(2) ?
Co1 N6 . 2_665 2.03(7) ?
Co1 N6 . 3_565 2.03(2) ?
Zn3 N1 . . 2.03(3) ?
Zn3 N3 . . 2.03(5) ?
Zn3 N4 . . 2.036(17) ?
Zn3 O1b . . 2.00(13) ?
Zn3 O2a . . 2.041(17) ?
O1a C1 . . 1.44(10) ?
O2b C1 . . 1.54(10) ?
O2b O2a . . 1.03(5) ?
C1 C2 . . 1.508(16) ?
C1 O1b . . 1.03(10) ?
C1 O2a . . 1.077(18) ?
O3 O4 . . 1.3(7) ?
O3 O4 . 3_565 1.2(6) ?
O4 C3 . . 1.20(10) ?
O4 Zn2 . . 2.00(6) ?
C3 C4 . . 1.441(14) ?
N1 N2 . . 1.33(4) ?
N1 C6 . . 1.36(10) ?
N1 Co2 . . 2.03(3) ?
N2 N3 . 3_565 1.38(5) ?
N3 C5 . 2_665 1.35(9) ?
N3 Co2 . . 2.03(5) ?
C5 C6 . . 1.45(5) ?
C5 C7 . . 1.40(10) ?
C6 C9 . . 1.40(10) ?
C7 C10 . . 1.41(14) ?
C8 C9 . . 1.37(10) ?
C8 C10 . . 1.43(10) ?
C10 C10 . 5_676 1.40(18) ?
N4 N5 . . 1.33(9) ?
N4 C11 . . 1.37(4) ?
N4 Co2 . . 2.036(17) ?
N5 N6 . . 1.339(19) ?
N6 C12 . . 1.36(3) ?
N6 Zn2 . . 2.03(2) ?
C11 C12 . . 1.41(4) ?
C11 C15 . . 1.40(8) ?
C12 C13 . . 1.43(3) ?
C13 C14 . . 1.38(11) ?
C14 C14 . 6_557 1.54(5) ?
C14 C16 . . 1.43(7) ?
C15 C16 . . 1.37(4) ?
O1b O2a . . 1.01(12) ?
O1b Co2 . . 2.00(13) ?
O2a Co2 . . 2.041(17) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 Zn1 N2 . . 2_665 86(2) ?
N2 Zn1 N2 . . 3_565 86.3(19) ?
N2 Zn1 N5 . . . 93(4) ?
N2 Zn1 N5 . . 2_665 177(4) ?
N2 Zn1 N5 . . 3_565 90(3) ?
N2 Zn1 N2 2_665 . 3_565 86(2) ?
N2 Zn1 N5 2_665 . . 90(3) ?
N2 Zn1 N5 2_665 . 2_665 93(3) ?
N2 Zn1 N5 2_665 . 3_565 177(2) ?
N2 Zn1 N5 3_565 . . 177(2) ?
N2 Zn1 N5 3_565 . 2_665 90(4) ?
N2 Zn1 N5 3_565 . 3_565 93(4) ?
N5 Zn1 N5 . . 2_665 91(5) ?
N5 Zn1 N5 . . 3_565 91(4) ?
N5 Zn1 N5 2_665 . 3_565 91(4) ?
O4 Co1 O4 . . 2_665 50(15) ?
O4 Co1 O4 . . 3_565 50(12) ?
O4 Co1 N6 . . . 94(5) ?
O4 Co1 N6 . . 2_665 117(15) ?
O4 Co1 N6 . . 3_565 142(13) ?
O4 Co1 O4 2_665 . 3_565 50(19) ?
O4 Co1 N6 2_665 . . 142(12) ?
O4 Co1 N6 2_665 . 2_665 94(17) ?
O4 Co1 N6 2_665 . 3_565 117(11) ?
O4 Co1 N6 3_565 . . 117(16) ?
O4 Co1 N6 3_565 . 2_665 142(14) ?
O4 Co1 N6 3_565 . 3_565 94(4) ?
N6 Co1 N6 . . 2_665 97(2) ?
N6 Co1 N6 . . 3_565 97(2) ?
N6 Co1 N6 2_665 . 3_565 97.3(18) ?
N1 Zn3 N3 . . . 90.0(15) ?
N1 Zn3 N4 . . . 101(2) ?
N1 Zn3 O1b . . . 105(3) ?
N1 Zn3 O2a . . . 132.8(12) ?
N3 Zn3 N4 . . . 103(3) ?
N3 Zn3 O1b . . . 134(4) ?
N3 Zn3 O2a . . . 126.7(9) ?
N4 Zn3 O1b . . . 115(5) ?
N4 Zn3 O2a . . . 97.7(15) ?
O1b Zn3 O2a . . . 29(3) ?
C1 O2b O2a . . . 44(4) ?
O1a C1 O2b . . . 109(7) ?
O1a C1 C2 . . . 121(4) ?
O1a C1 O1b . . . 81(9) ?
O1a C1 O2a . . . 117(4) ?
O2b C1 C2 . . . 117(4) ?
O2b C1 O1b . . . 94(9) ?
O2b C1 O2a . . . 42(3) ?
C2 C1 O1b . . . 127(7) ?
C2 C1 O2a . . . 121.1(12) ?
O1b C1 O2a . . . 58(9) ?
O4 O3 O4 . . 3_565 80(30) ?
Co1 O4 O3 . . . 82(16) ?
Co1 O4 O3 . . 2_665 82(12) ?
Co1 O4 C3 . . . 96(7) ?
O3 O4 Zn2 . . . 82(16) ?
O3 O4 C3 2_665 . . 80(20) ?
O3 O4 Zn2 2_665 . . 82(12) ?
C3 O4 Zn2 . . . 96(7) ?
O4 C3 O4 . . 2_665 90(20) ?
O4 C3 O4 . . 3_565 90(30) ?
O4 C3 C4 . . . 126(4) ?
O4 C3 O4 2_665 . 3_565 90(30) ?
O4 C3 C4 2_665 . . 126(18) ?
O4 C3 C4 3_565 . . 126(4) ?
Zn3 N1 N2 . . . 120(4) ?
Zn3 N1 C6 . . . 131.4(18) ?
N2 N1 C6 . . . 108(3) ?
N2 N1 Co2 . . . 120(4) ?
C6 N1 Co2 . . . 131.4(18) ?
Zn1 N2 N1 . . . 125(3) ?
Zn1 N2 N3 . . 3_565 124(3) ?
N1 N2 N3 . . 3_565 111(5) ?
Zn3 N3 N2 . . 2_665 118(3) ?
Zn3 N3 C5 . . 2_665 134(4) ?
N2 N3 C5 2_665 . 2_665 107(6) ?
N2 N3 Co2 2_665 . . 118(3) ?
C5 N3 Co2 2_665 . . 134(4) ?
N3 C5 C6 3_565 . . 107(6) ?
N3 C5 C7 3_565 . . 129(4) ?
C6 C5 C7 . . . 121(6) ?
N1 C6 C5 . . . 106(5) ?
N1 C6 C9 . . . 134(2) ?
C5 C6 C9 . . . 120(7) ?
C5 C7 C10 . . . 118(5) ?
C9 C8 C10 . . . 125(8) ?
C6 C9 C8 . . . 117(3) ?
C7 C10 C8 . . . 118(10) ?
C7 C10 C10 . . 5_676 118(6) ?
C8 C10 C10 . . 5_676 124(10) ?
Zn3 N4 N5 . . . 120(3) ?
Zn3 N4 C11 . . . 133(4) ?
N5 N4 C11 . . . 107(2) ?
N5 N4 Co2 . . . 120(3) ?
C11 N4 Co2 . . . 133(4) ?
Zn1 N5 N4 . . . 124.7(13) ?
Zn1 N5 N6 . . . 123(5) ?
N4 N5 N6 . . . 112(5) ?
Co1 N6 N5 . . . 122(3) ?
Co1 N6 C12 . . . 132.1(9) ?
Co1 N6 Zn2 . . . 0.0(5) ?
N5 N6 C12 . . . 106(4) ?
N5 N6 Zn2 . . . 122(3) ?
C12 N6 Zn2 . . . 132.1(9) ?
N4 C11 C12 . . . 106(4) ?
N4 C11 C15 . . . 133(3) ?
C12 C11 C15 . . . 121(2) ?
N6 C12 C11 . . . 108.5(18) ?
N6 C12 C13 . . . 129(3) ?
C11 C12 C13 . . . 122(3) ?
C12 C13 C14 . . . 114(3) ?
C13 C14 C14 . . 6_557 123(6) ?
C13 C14 C16 . . . 123(4) ?
C14 C14 C16 6_557 . . 113(6) ?
C11 C15 C16 . . . 118(6) ?
C14 C16 C15 . . . 120(5) ?
Zn3 O1b C1 . . . 104(8) ?
Zn3 O1b O2a . . . 78(8) ?
C1 O1b O2a . . . 64(4) ?
C1 O1b Co2 . . . 104(8) ?
O2a O1b Co2 . . . 78(8) ?
Zn3 O2a O2b . . . 82(7) ?
Zn3 O2a C1 . . . 99.4(10) ?
Zn3 O2a O1b . . . 73(7) ?
O2b O2a C1 . . . 93(6) ?
O2b O2a O1b . . . 138(10) ?
O2b O2a Co2 . . . 82(7) ?
C1 O2a O1b . . . 59(8) ?
C1 O2a Co2 . . . 99.4(10) ?
O1b O2a Co2 . . . 73(7) ?
O4 Zn2 O4 . . 2_665 50(15) ?
O4 Zn2 O4 . . 3_565 50(12) ?
O4 Zn2 N6 . . . 94(5) ?
O4 Zn2 N6 . . 2_665 117(15) ?
O4 Zn2 N6 . . 3_565 142(13) ?
O4 Zn2 O4 2_665 . 3_565 50(19) ?
O4 Zn2 N6 2_665 . . 142(12) ?
O4 Zn2 N6 2_665 . 2_665 94(17) ?
O4 Zn2 N6 2_665 . 3_565 117(11) ?
O4 Zn2 N6 3_565 . . 117(16) ?
O4 Zn2 N6 3_565 . 2_665 142(14) ?
O4 Zn2 N6 3_565 . 3_565 94(4) ?
N6 Zn2 N6 . . 2_665 97(2) ?
N6 Zn2 N6 . . 3_565 97(2) ?
N6 Zn2 N6 2_665 . 3_565 97.3(18) ?
N1 Co2 N3 . . . 90.0(15) ?
N1 Co2 N4 . . . 101(2) ?
N1 Co2 O1b . . . 105(3) ?
N1 Co2 O2a . . . 132.8(12) ?
N3 Co2 N4 . . . 103(3) ?
N3 Co2 O1b . . . 134(4) ?
N3 Co2 O2a . . . 126.7(9) ?
N4 Co2 O1b . . . 115(5) ?
N4 Co2 O2a . . . 97.7(15) ?
O1b Co2 O2a . . . 29(3) ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?
_database_code_depnum_ccdc_archive 'CCDC 930635'