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

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_contact_author_name        'Zhengbo Han'
_publ_contact_author_email       CESHZB@LNU.EDU.CN

_publ_section_title              
;
Two 3D chiral coordination polymers with 4-connected
66 topological net: synthesis, structure and magnetic properties
;
loop_
_publ_author_name
'Zhengbo Han'
'Jianwei Ji'
'Liguo Yang'
'Guoxin Zhang'

#==========================

data_2
_database_code_depnum_ccdc_archive 'CCDC 714701'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H14 Cu N4 O5'
_chemical_formula_weight         525.95

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   P4(3)2(1)2

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

_cell_length_a                   11.624(2)
_cell_length_b                   11.624(2)
_cell_length_c                   30.720(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4150.6(15)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    23
_cell_measurement_theta_min      4.83
_cell_measurement_theta_max      16.36

_exptl_crystal_description       Block
_exptl_crystal_colour            Green
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.34
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2136
_exptl_absorpt_coefficient_mu    1.104
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_correction_T_min  0.6255
_exptl_absorpt_correction_T_max  0.7019
_exptl_absorpt_process_details   
;
'semi-empirical absorption based on psi-scan(North, et al. 1968)'
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker P4 diffractometer'
_diffrn_measurement_method       '\w scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         3
_diffrn_standards_interval_count 97
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            5721
_diffrn_reflns_av_R_equivalents  0.0724
_diffrn_reflns_av_sigmaI/netI    0.0751
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         1.87
_diffrn_reflns_theta_max         26.00
_reflns_number_total             4093
_reflns_number_gt                3450
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker XSCANS'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  'SHELXTL (Bruker, 2001)'

_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^)+(0.0618P)^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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_number_reflns         4093
_refine_ls_number_parameters     325
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0480
_refine_ls_wR_factor_ref         0.1193
_refine_ls_wR_factor_gt          0.1091
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_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
Cu1 Cu 0.87779(4) 0.04910(5) 0.030786(17) 0.02605(16) Uani 1 1 d . . .
C1 C 0.8692(4) -0.1374(5) 0.09862(16) 0.0429(12) Uani 1 1 d . . .
H1A H 0.9347 -0.1042 0.1106 0.051 Uiso 1 1 calc R . .
C2 C 0.8235(5) -0.2359(5) 0.11802(18) 0.0523(15) Uani 1 1 d . . .
H2A H 0.8587 -0.2679 0.1424 0.063 Uiso 1 1 calc R . .
C3 C 0.7260(5) -0.2851(5) 0.10079(16) 0.0414(12) Uani 1 1 d . . .
H3A H 0.6946 -0.3506 0.1134 0.050 Uiso 1 1 calc R . .
C4 C 0.6746(4) -0.2360(4) 0.06426(14) 0.0288(10) Uani 1 1 d . . .
C5 C 0.5719(4) -0.2819(4) 0.04370(14) 0.0260(10) Uani 1 1 d . . .
C6 C 0.4314(4) -0.4182(4) 0.04054(16) 0.0354(11) Uani 1 1 d . . .
C7 C 0.3774(5) -0.5186(5) 0.05727(18) 0.0508(15) Uani 1 1 d . . .
H7A H 0.4066 -0.5545 0.0820 0.061 Uiso 1 1 calc R . .
C8 C 0.2831(6) -0.5618(5) 0.03705(19) 0.0616(18) Uani 1 1 d . . .
H8A H 0.2469 -0.6267 0.0483 0.074 Uiso 1 1 calc R . .
C9 C 0.2392(6) -0.5091(6) -0.0010(2) 0.0639(19) Uani 1 1 d . . .
H9A H 0.1753 -0.5407 -0.0147 0.077 Uiso 1 1 calc R . .
C10 C 0.2884(5) -0.4137(5) -0.0176(2) 0.0531(16) Uani 1 1 d . . .
H10A H 0.2581 -0.3802 -0.0426 0.064 Uiso 1 1 calc R . .
C11 C 0.3850(4) -0.3646(4) 0.00245(16) 0.0381(11) Uani 1 1 d . . .
C12 C 0.5258(4) -0.2272(4) 0.00600(15) 0.0275(10) Uani 1 1 d . . .
C13 C 0.5800(4) -0.1232(4) -0.01100(14) 0.0285(10) Uani 1 1 d . . .
C14 C 0.5370(5) -0.0632(5) -0.04697(18) 0.0486(14) Uani 1 1 d . . .
H14A H 0.4705 -0.0879 -0.0610 0.058 Uiso 1 1 calc R . .
C15 C 0.5948(6) 0.0325(5) -0.0612(2) 0.0590(18) Uani 1 1 d . . .
H15A H 0.5680 0.0734 -0.0852 0.071 Uiso 1 1 calc R . .
C16 C 0.6944(5) 0.0685(5) -0.03944(16) 0.0451(14) Uani 1 1 d . . .
H16A H 0.7324 0.1341 -0.0490 0.054 Uiso 1 1 calc R . .
C17 C 0.6776(4) -0.0822(4) 0.00880(14) 0.0248(10) Uani 1 1 d . . .
C18 C 0.7260(4) -0.1391(4) 0.04663(13) 0.0250(9) Uani 1 1 d . . .
C19 C 0.9960(4) 0.1348(4) -0.04226(13) 0.0272(10) Uani 1 1 d . . .
C20 C 1.0487(4) 0.2323(4) -0.06813(13) 0.0254(9) Uani 1 1 d . . .
C21 C 1.0027(4) 0.3420(4) -0.06434(14) 0.0246(9) Uani 1 1 d . . .
H21A H 0.9391 0.3553 -0.0467 0.030 Uiso 1 1 calc R . .
C22 C 1.0532(4) 0.4318(3) -0.08739(13) 0.0231(9) Uani 1 1 d . . .
C23 C 1.1481(4) 0.4111(4) -0.11362(14) 0.0240(9) Uani 1 1 d . . .
H23A H 1.1813 0.4713 -0.1291 0.029 Uiso 1 1 calc R . .
C24 C 1.1935(4) 0.3015(4) -0.11688(14) 0.0241(9) Uani 1 1 d . . .
C25 C 1.1427(4) 0.2107(4) -0.09411(14) 0.0267(9) Uani 1 1 d . . .
H25A H 1.1721 0.1366 -0.0965 0.032 Uiso 1 1 calc R . .
C26 C 1.3000(4) 0.2806(4) -0.14446(14) 0.0275(10) Uani 1 1 d . . .
N1 N 0.8218(3) -0.0894(3) 0.06340(12) 0.0287(8) Uani 1 1 d . . .
N2 N 0.7359(3) 0.0115(3) -0.00552(12) 0.0278(8) Uani 1 1 d . . .
N3 N 0.5245(3) -0.3757(3) 0.06042(12) 0.0340(9) Uani 1 1 d . . .
N4 N 0.4329(4) -0.2683(3) -0.01401(13) 0.0362(9) Uani 1 1 d . . .
O1 O 0.9320(3) 0.1611(3) -0.01087(11) 0.0407(9) Uani 1 1 d . . .
O2 O 1.0217(3) 0.0355(3) -0.05387(11) 0.0423(9) Uani 1 1 d . . .
O3 O 1.3253(3) 0.3559(3) -0.17146(11) 0.0445(10) Uani 1 1 d . . .
O4 O 1.3527(3) 0.1892(3) -0.13805(12) 0.0454(9) Uani 1 1 d . . .
O5 O 1.0051(3) 0.5383(3) -0.08267(11) 0.0368(8) Uani 1 1 d . . .
H5A H 1.0498 0.5873 -0.0919 0.055 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
Cu1 0.0223(3) 0.0264(3) 0.0295(3) -0.0018(2) 0.0041(2) -0.0072(2)
C1 0.034(3) 0.052(3) 0.043(3) 0.011(3) -0.011(2) -0.018(2)
C2 0.047(3) 0.063(4) 0.048(3) 0.021(3) -0.018(3) -0.017(3)
C3 0.040(3) 0.045(3) 0.039(3) 0.014(3) -0.009(2) -0.010(2)
C4 0.027(2) 0.030(2) 0.030(2) 0.000(2) 0.002(2) -0.002(2)
C5 0.021(2) 0.026(2) 0.031(2) -0.0025(18) 0.0026(18) -0.0010(17)
C6 0.031(3) 0.032(3) 0.043(3) -0.002(2) -0.003(2) -0.011(2)
C7 0.062(4) 0.046(3) 0.044(3) 0.008(3) -0.009(3) -0.023(3)
C8 0.066(4) 0.050(4) 0.069(4) 0.011(3) -0.008(3) -0.039(3)
C9 0.054(4) 0.072(4) 0.065(4) 0.000(4) -0.019(3) -0.036(3)
C10 0.043(3) 0.057(4) 0.060(4) 0.008(3) -0.019(3) -0.024(3)
C11 0.034(3) 0.036(3) 0.045(3) -0.001(2) -0.004(2) -0.007(2)
C12 0.025(2) 0.027(2) 0.031(2) -0.0002(19) -0.0005(19) -0.0041(19)
C13 0.026(2) 0.026(2) 0.034(2) -0.001(2) -0.0037(18) -0.0017(19)
C14 0.050(3) 0.041(3) 0.055(3) 0.013(3) -0.026(3) -0.016(3)
C15 0.074(4) 0.049(4) 0.055(3) 0.029(3) -0.037(3) -0.024(3)
C16 0.049(3) 0.042(3) 0.044(3) 0.008(3) -0.011(3) -0.015(3)
C17 0.024(2) 0.026(2) 0.025(2) -0.0029(18) 0.0028(18) -0.0023(18)
C18 0.020(2) 0.028(2) 0.027(2) -0.0063(18) 0.0017(17) 0.0014(18)
C19 0.030(2) 0.023(2) 0.029(2) 0.0005(18) 0.0008(18) -0.0060(18)
C20 0.024(2) 0.020(2) 0.032(2) 0.0023(18) 0.003(2) -0.0045(18)
C21 0.020(2) 0.023(2) 0.031(2) -0.0004(18) 0.0049(19) -0.0004(17)
C22 0.024(2) 0.018(2) 0.027(2) -0.0008(17) 0.0006(19) 0.0023(18)
C23 0.025(2) 0.019(2) 0.028(2) 0.0010(17) 0.0046(18) -0.0031(17)
C24 0.027(2) 0.020(2) 0.026(2) -0.0021(18) 0.0027(18) 0.0000(19)
C25 0.028(3) 0.018(2) 0.034(2) -0.0008(18) 0.005(2) 0.0010(18)
C26 0.029(2) 0.024(2) 0.030(2) -0.005(2) 0.002(2) -0.0023(19)
N1 0.0211(19) 0.034(2) 0.031(2) 0.0003(17) -0.0006(16) -0.0055(16)
N2 0.028(2) 0.030(2) 0.0254(19) 0.0004(17) -0.0029(16) -0.0035(16)
N3 0.033(2) 0.035(2) 0.0341(19) 0.0042(19) -0.0007(17) -0.0076(18)
N4 0.031(2) 0.034(2) 0.043(2) 0.0003(18) -0.0098(19) -0.0066(18)
O1 0.042(2) 0.0305(17) 0.050(2) 0.0069(16) 0.0216(18) -0.0047(16)
O2 0.067(3) 0.0192(17) 0.0409(18) 0.0026(15) 0.0050(18) -0.0092(16)
O3 0.043(2) 0.043(2) 0.048(2) 0.0190(18) 0.0236(17) 0.0089(17)
O4 0.039(2) 0.0268(18) 0.070(2) 0.0035(17) 0.0227(19) 0.0116(15)
O5 0.0343(17) 0.0183(15) 0.058(2) 0.0028(16) 0.0184(16) 0.0023(14)

_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
Cu1 O1 1.931(3) . ?
Cu1 O2 1.991(3) 7_645 ?
Cu1 N1 2.004(4) . ?
Cu1 N2 2.039(4) . ?
Cu1 O3 2.085(3) 4_565 ?
C1 N1 1.336(6) . ?
C1 C2 1.395(7) . ?
C1 H1A 0.9300 . ?
C2 C3 1.376(7) . ?
C2 H2A 0.9300 . ?
C3 C4 1.393(6) . ?
C3 H3A 0.9300 . ?
C4 C18 1.386(6) . ?
C4 C5 1.452(6) . ?
C5 N3 1.326(6) . ?
C5 C12 1.426(6) . ?
C6 N3 1.337(6) . ?
C6 C7 1.421(7) . ?
C6 C11 1.431(7) . ?
C7 C8 1.357(8) . ?
C7 H7A 0.9300 . ?
C8 C9 1.415(9) . ?
C8 H8A 0.9300 . ?
C9 C10 1.348(8) . ?
C9 H9A 0.9300 . ?
C10 C11 1.401(7) . ?
C10 H10A 0.9300 . ?
C11 N4 1.349(6) . ?
C12 N4 1.331(6) . ?
C12 C13 1.460(6) . ?
C13 C17 1.373(6) . ?
C13 C14 1.399(7) . ?
C14 C15 1.372(7) . ?
C14 H14A 0.9300 . ?
C15 C16 1.401(7) . ?
C15 H15A 0.9300 . ?
C16 N2 1.326(6) . ?
C16 H16A 0.9300 . ?
C17 N2 1.356(6) . ?
C17 C18 1.451(6) . ?
C18 N1 1.356(5) . ?
C19 O2 1.245(5) . ?
C19 O1 1.255(5) . ?
C19 C20 1.514(6) . ?
C20 C25 1.376(6) . ?
C20 C21 1.388(6) . ?
C21 C22 1.392(6) . ?
C21 H21A 0.9300 . ?
C22 O5 1.366(5) . ?
C22 C23 1.387(6) . ?
C23 C24 1.382(6) . ?
C23 H23A 0.9300 . ?
C24 C25 1.397(6) . ?
C24 C26 1.520(6) . ?
C25 H25A 0.9300 . ?
C26 O4 1.242(5) . ?
C26 O3 1.241(5) . ?
O2 Cu1 1.991(3) 7_645 ?
O3 Cu1 2.085(3) 3_644 ?
O5 H5A 0.8200 . ?

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
O1 Cu1 O2 92.50(15) . 7_645 ?
O1 Cu1 N1 168.07(15) . . ?
O2 Cu1 N1 89.54(15) 7_645 . ?
O1 Cu1 N2 92.65(14) . . ?
O2 Cu1 N2 154.87(16) 7_645 . ?
N1 Cu1 N2 80.71(15) . . ?
O1 Cu1 O3 91.94(15) . 4_565 ?
O2 Cu1 O3 88.50(15) 7_645 4_565 ?
N1 Cu1 O3 99.86(15) . 4_565 ?
N2 Cu1 O3 115.88(15) . 4_565 ?
N1 C1 C2 122.1(5) . . ?
N1 C1 H1A 118.9 . . ?
C2 C1 H1A 118.9 . . ?
C3 C2 C1 119.4(5) . . ?
C3 C2 H2A 120.3 . . ?
C1 C2 H2A 120.3 . . ?
C2 C3 C4 119.5(5) . . ?
C2 C3 H3A 120.2 . . ?
C4 C3 H3A 120.2 . . ?
C18 C4 C3 117.6(4) . . ?
C18 C4 C5 118.9(4) . . ?
C3 C4 C5 123.5(4) . . ?
N3 C5 C12 121.7(4) . . ?
N3 C5 C4 118.4(4) . . ?
C12 C5 C4 119.9(4) . . ?
N3 C6 C7 119.7(4) . . ?
N3 C6 C11 121.2(4) . . ?
C7 C6 C11 119.1(4) . . ?
C8 C7 C6 119.7(5) . . ?
C8 C7 H7A 120.1 . . ?
C6 C7 H7A 120.1 . . ?
C7 C8 C9 120.6(5) . . ?
C7 C8 H8A 119.7 . . ?
C9 C8 H8A 119.7 . . ?
C10 C9 C8 121.1(5) . . ?
C10 C9 H9A 119.5 . . ?
C8 C9 H9A 119.5 . . ?
C9 C10 C11 120.6(5) . . ?
C9 C10 H10A 119.7 . . ?
C11 C10 H10A 119.7 . . ?
N4 C11 C10 120.2(5) . . ?
N4 C11 C6 120.8(4) . . ?
C10 C11 C6 119.0(5) . . ?
N4 C12 C5 121.3(4) . . ?
N4 C12 C13 118.8(4) . . ?
C5 C12 C13 119.8(4) . . ?
C17 C13 C14 118.2(4) . . ?
C17 C13 C12 119.0(4) . . ?
C14 C13 C12 122.7(4) . . ?
C15 C14 C13 118.7(5) . . ?
C15 C14 H14A 120.6 . . ?
C13 C14 H14A 120.6 . . ?
C14 C15 C16 119.7(5) . . ?
C14 C15 H15A 120.2 . . ?
C16 C15 H15A 120.2 . . ?
N2 C16 C15 121.8(5) . . ?
N2 C16 H16A 119.1 . . ?
C15 C16 H16A 119.1 . . ?
N2 C17 C13 123.2(4) . . ?
N2 C17 C18 115.6(4) . . ?
C13 C17 C18 121.2(4) . . ?
N1 C18 C4 123.5(4) . . ?
N1 C18 C17 115.4(4) . . ?
C4 C18 C17 121.1(4) . . ?
O2 C19 O1 126.0(4) . . ?
O2 C19 C20 116.5(4) . . ?
O1 C19 C20 117.5(4) . . ?
C25 C20 C21 121.5(4) . . ?
C25 C20 C19 119.3(4) . . ?
C21 C20 C19 119.2(4) . . ?
C20 C21 C22 119.0(4) . . ?
C20 C21 H21A 120.5 . . ?
C22 C21 H21A 120.5 . . ?
O5 C22 C23 123.0(4) . . ?
O5 C22 C21 117.0(4) . . ?
C23 C22 C21 120.0(4) . . ?
C24 C23 C22 120.4(4) . . ?
C24 C23 H23A 119.8 . . ?
C22 C23 H23A 119.8 . . ?
C23 C24 C25 119.9(4) . . ?
C23 C24 C26 119.9(4) . . ?
C25 C24 C26 120.1(4) . . ?
C20 C25 C24 119.2(4) . . ?
C20 C25 H25A 120.4 . . ?
C24 C25 H25A 120.4 . . ?
O4 C26 O3 126.3(4) . . ?
O4 C26 C24 116.7(4) . . ?
O3 C26 C24 116.9(4) . . ?
C1 N1 C18 117.9(4) . . ?
C1 N1 Cu1 127.4(3) . . ?
C18 N1 Cu1 114.7(3) . . ?
C16 N2 C17 118.3(4) . . ?
C16 N2 Cu1 128.1(3) . . ?
C17 N2 Cu1 113.5(3) . . ?
C5 N3 C6 117.6(4) . . ?
C12 N4 C11 117.4(4) . . ?
C19 O1 Cu1 122.6(3) . . ?
C19 O2 Cu1 142.2(3) . 7_645 ?
C26 O3 Cu1 136.2(3) . 3_644 ?
C22 O5 H5A 109.5 . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -0.6(9) . . . . ?
C1 C2 C3 C4 0.1(9) . . . . ?
C2 C3 C4 C18 0.6(8) . . . . ?
C2 C3 C4 C5 179.8(5) . . . . ?
C18 C4 C5 N3 178.9(4) . . . . ?
C3 C4 C5 N3 -0.2(7) . . . . ?
C18 C4 C5 C12 0.0(6) . . . . ?
C3 C4 C5 C12 -179.1(5) . . . . ?
N3 C6 C7 C8 -179.9(6) . . . . ?
C11 C6 C7 C8 -0.1(9) . . . . ?
C6 C7 C8 C9 1.1(10) . . . . ?
C7 C8 C9 C10 -1.2(11) . . . . ?
C8 C9 C10 C11 0.2(11) . . . . ?
C9 C10 C11 N4 -179.1(6) . . . . ?
C9 C10 C11 C6 0.8(9) . . . . ?
N3 C6 C11 N4 -1.1(8) . . . . ?
C7 C6 C11 N4 179.0(5) . . . . ?
N3 C6 C11 C10 178.9(5) . . . . ?
C7 C6 C11 C10 -0.9(8) . . . . ?
N3 C5 C12 N4 0.0(7) . . . . ?
C4 C5 C12 N4 178.9(4) . . . . ?
N3 C5 C12 C13 179.2(4) . . . . ?
C4 C5 C12 C13 -1.9(6) . . . . ?
N4 C12 C13 C17 -178.2(4) . . . . ?
C5 C12 C13 C17 2.5(6) . . . . ?
N4 C12 C13 C14 1.4(7) . . . . ?
C5 C12 C13 C14 -177.9(5) . . . . ?
C17 C13 C14 C15 0.9(8) . . . . ?
C12 C13 C14 C15 -178.8(6) . . . . ?
C13 C14 C15 C16 -0.4(10) . . . . ?
C14 C15 C16 N2 0.9(10) . . . . ?
C14 C13 C17 N2 -1.8(7) . . . . ?
C12 C13 C17 N2 177.8(4) . . . . ?
C14 C13 C17 C18 179.1(4) . . . . ?
C12 C13 C17 C18 -1.2(6) . . . . ?
C3 C4 C18 N1 -0.9(7) . . . . ?
C5 C4 C18 N1 179.8(4) . . . . ?
C3 C4 C18 C17 -179.5(4) . . . . ?
C5 C4 C18 C17 1.2(6) . . . . ?
N2 C17 C18 N1 1.6(6) . . . . ?
C13 C17 C18 N1 -179.3(4) . . . . ?
N2 C17 C18 C4 -179.7(4) . . . . ?
C13 C17 C18 C4 -0.6(6) . . . . ?
O2 C19 C20 C25 -17.4(6) . . . . ?
O1 C19 C20 C25 161.6(4) . . . . ?
O2 C19 C20 C21 164.0(4) . . . . ?
O1 C19 C20 C21 -16.9(6) . . . . ?
C25 C20 C21 C22 -0.1(7) . . . . ?
C19 C20 C21 C22 178.5(4) . . . . ?
C20 C21 C22 O5 -179.9(4) . . . . ?
C20 C21 C22 C23 0.0(6) . . . . ?
O5 C22 C23 C24 179.5(4) . . . . ?
C21 C22 C23 C24 -0.4(6) . . . . ?
C22 C23 C24 C25 0.9(7) . . . . ?
C22 C23 C24 C26 -177.9(4) . . . . ?
C21 C20 C25 C24 0.6(7) . . . . ?
C19 C20 C25 C24 -178.0(4) . . . . ?
C23 C24 C25 C20 -0.9(6) . . . . ?
C26 C24 C25 C20 177.8(4) . . . . ?
C23 C24 C26 O4 163.1(4) . . . . ?
C25 C24 C26 O4 -15.6(6) . . . . ?
C23 C24 C26 O3 -17.6(6) . . . . ?
C25 C24 C26 O3 163.7(4) . . . . ?
C2 C1 N1 C18 0.3(8) . . . . ?
C2 C1 N1 Cu1 -178.5(4) . . . . ?
C4 C18 N1 C1 0.5(7) . . . . ?
C17 C18 N1 C1 179.2(4) . . . . ?
C4 C18 N1 Cu1 179.5(4) . . . . ?
C17 C18 N1 Cu1 -1.9(5) . . . . ?
O1 Cu1 N1 C1 123.3(7) . . . . ?
O2 Cu1 N1 C1 23.4(4) 7_645 . . . ?
N2 Cu1 N1 C1 -179.9(4) . . . . ?
O3 Cu1 N1 C1 -65.0(4) 4_565 . . . ?
O1 Cu1 N1 C18 -55.6(9) . . . . ?
O2 Cu1 N1 C18 -155.5(3) 7_645 . . . ?
N2 Cu1 N1 C18 1.2(3) . . . . ?
O3 Cu1 N1 C18 116.1(3) 4_565 . . . ?
C15 C16 N2 C17 -1.8(8) . . . . ?
C15 C16 N2 Cu1 -179.6(5) . . . . ?
C13 C17 N2 C16 2.3(7) . . . . ?
C18 C17 N2 C16 -178.6(4) . . . . ?
C13 C17 N2 Cu1 -179.6(3) . . . . ?
C18 C17 N2 Cu1 -0.5(5) . . . . ?
O1 Cu1 N2 C16 -12.5(5) . . . . ?
O2 Cu1 N2 C16 -114.1(5) 7_645 . . . ?
N1 Cu1 N2 C16 177.5(5) . . . . ?
O3 Cu1 N2 C16 81.0(5) 4_565 . . . ?
O1 Cu1 N2 C17 169.7(3) . . . . ?
O2 Cu1 N2 C17 68.1(5) 7_645 . . . ?
N1 Cu1 N2 C17 -0.4(3) . . . . ?
O3 Cu1 N2 C17 -96.9(3) 4_565 . . . ?
C12 C5 N3 C6 0.3(6) . . . . ?
C4 C5 N3 C6 -178.6(4) . . . . ?
C7 C6 N3 C5 -179.9(5) . . . . ?
C11 C6 N3 C5 0.3(7) . . . . ?
C5 C12 N4 C11 -0.8(7) . . . . ?
C13 C12 N4 C11 179.9(5) . . . . ?
C10 C11 N4 C12 -178.7(5) . . . . ?
C6 C11 N4 C12 1.4(7) . . . . ?
O2 C19 O1 Cu1 8.9(7) . . . . ?
C20 C19 O1 Cu1 -170.0(3) . . . . ?
O2 Cu1 O1 C19 66.6(4) 7_645 . . . ?
N1 Cu1 O1 C19 -33.0(9) . . . . ?
N2 Cu1 O1 C19 -88.8(4) . . . . ?
O3 Cu1 O1 C19 155.2(4) 4_565 . . . ?
O1 C19 O2 Cu1 -32.3(8) . . . 7_645 ?
C20 C19 O2 Cu1 146.7(4) . . . 7_645 ?
O4 C26 O3 Cu1 2.1(8) . . . 3_644 ?
C24 C26 O3 Cu1 -177.2(3) . . . 3_644 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.091

#End of Crystallographic Information File


# Attachment 'ZBHAN090716-revised.cif'

data_1
_database_code_depnum_ccdc_archive 'CCDC 714702'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H14 Co N4 O5'
_chemical_formula_weight         521.34

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           tetragonal
_symmetry_space_group_name_H-M   P4(3)2(1)2

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

_cell_length_a                   11.6004(13)
_cell_length_b                   11.6004(13)
_cell_length_c                   31.419(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4228.0(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    27
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      13.57

_exptl_crystal_description       Block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2120
_exptl_absorpt_coefficient_mu    0.863
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_correction_T_min  0.7436
_exptl_absorpt_correction_T_max  0.8772
_exptl_absorpt_process_details   
;
'semi-empirical absorption based on psi-scan(North, et al. 1968)'
;
_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker P4 diffractometer'
_diffrn_measurement_method       '\w scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         3
_diffrn_standards_interval_count 97
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            6668
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_sigmaI/netI    0.0507
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         1.87
_diffrn_reflns_theta_max         27.50
_reflns_number_total             4849
_reflns_number_gt                4162
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker XSCANS'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  'SHELXTL (Bruker, 2001)'

_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^)+(0.0304P)^2^+1.3137P] 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   -0.011(15)
_refine_ls_number_reflns         4849
_refine_ls_number_parameters     325
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0370
_refine_ls_wR_factor_ref         0.0857
_refine_ls_wR_factor_gt          0.0786
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.11903(3) 0.94012(3) 0.035648(11) 0.02681(9) Uani 1 1 d . . .
C1 C -0.1425(2) 1.0051(2) 0.04004(8) 0.0283(6) Uani 1 1 d . . .
C2 C -0.2355(2) 0.9528(2) 0.06706(8) 0.0260(5) Uani 1 1 d . . .
C3 C -0.2123(2) 0.8585(2) 0.09295(8) 0.0277(6) Uani 1 1 d . . .
H3A H -0.1379 0.8290 0.0948 0.033 Uiso 1 1 calc R . .
C4 C -0.3019(2) 0.8084(2) 0.11622(8) 0.0249(6) Uani 1 1 d . . .
C5 C -0.4114(2) 0.8553(2) 0.11458(8) 0.0256(6) Uani 1 1 d . . .
H5A H -0.4704 0.8228 0.1307 0.031 Uiso 1 1 calc R . .
C6 C -0.4339(2) 0.9504(2) 0.08909(8) 0.0262(5) Uani 1 1 d . . .
C7 C -0.3459(2) 0.9985(2) 0.06511(9) 0.0271(6) Uani 1 1 d . . .
H7A H -0.3609 1.0616 0.0477 0.032 Uiso 1 1 calc R . .
C8 C -0.2791(2) 0.7025(2) 0.14296(9) 0.0295(6) Uani 1 1 d . . .
C9 C 0.1377(3) 1.1395(3) 0.10222(10) 0.0457(8) Uani 1 1 d . . .
H9A H 0.0729 1.1066 0.1147 0.055 Uiso 1 1 calc R . .
C10 C 0.1858(3) 1.2388(3) 0.12059(12) 0.0562(10) Uani 1 1 d . . .
H10A H 0.1532 1.2709 0.1449 0.067 Uiso 1 1 calc R . .
C11 C 0.2812(3) 1.2879(3) 0.10249(11) 0.0467(8) Uani 1 1 d . . .
H11A H 0.3141 1.3534 0.1145 0.056 Uiso 1 1 calc R . .
C12 C 0.3288(2) 1.2389(2) 0.06583(9) 0.0305(6) Uani 1 1 d . . .
C13 C 0.4299(2) 1.2853(2) 0.04449(9) 0.0302(6) Uani 1 1 d . . .
C14 C 0.5726(3) 1.4212(3) 0.03998(10) 0.0398(7) Uani 1 1 d . . .
C15 C 0.6296(3) 1.5204(3) 0.05577(11) 0.0551(10) Uani 1 1 d . . .
H15A H 0.6022 1.5571 0.0801 0.066 Uiso 1 1 calc R . .
C16 C 0.7235(4) 1.5616(4) 0.03560(13) 0.0703(12) Uani 1 1 d . . .
H16A H 0.7619 1.6254 0.0466 0.084 Uiso 1 1 calc R . .
C17 C 0.7641(4) 1.5089(4) -0.00191(14) 0.0715(13) Uani 1 1 d . . .
H17A H 0.8277 1.5398 -0.0158 0.086 Uiso 1 1 calc R . .
C18 C 0.7120(3) 1.4138(3) -0.01808(12) 0.0590(11) Uani 1 1 d . . .
H18A H 0.7403 1.3800 -0.0428 0.071 Uiso 1 1 calc R . .
C19 C 0.6157(3) 1.3664(3) 0.00235(10) 0.0407(7) Uani 1 1 d . . .
C20 C 0.4730(2) 1.2310(2) 0.00706(9) 0.0304(6) Uani 1 1 d . . .
C21 C 0.4162(2) 1.1275(3) -0.00919(8) 0.0327(6) Uani 1 1 d . . .
C22 C 0.4532(3) 1.0699(3) -0.04588(10) 0.0543(9) Uani 1 1 d . . .
H22A H 0.5175 1.0958 -0.0608 0.065 Uiso 1 1 calc R . .
C23 C 0.3934(4) 0.9749(4) -0.05958(11) 0.0648(12) Uani 1 1 d . . .
H23A H 0.4168 0.9356 -0.0839 0.078 Uiso 1 1 calc R . .
C24 C 0.2982(3) 0.9379(3) -0.03691(10) 0.0497(8) Uani 1 1 d . . .
H24A H 0.2586 0.8733 -0.0465 0.060 Uiso 1 1 calc R . .
C25 C 0.3196(2) 1.0846(2) 0.01167(8) 0.0272(6) Uani 1 1 d . . .
C26 C 0.2752(2) 1.1404(2) 0.04984(8) 0.0270(6) Uani 1 1 d . . .
N1 N 0.18165(19) 1.09110(19) 0.06755(7) 0.0303(5) Uani 1 1 d . . .
N2 N 0.2607(2) 0.9906(2) -0.00195(7) 0.0330(5) Uani 1 1 d . . .
N3 N 0.4790(2) 1.3793(2) 0.06051(8) 0.0371(6) Uani 1 1 d . . .
N4 N 0.5649(2) 1.2709(2) -0.01338(8) 0.0392(6) Uani 1 1 d . . .
O1 O -0.17419(18) 1.0607(2) 0.00767(6) 0.0439(5) Uani 1 1 d . . .
O2 O -0.04036(16) 0.9937(2) 0.05158(6) 0.0414(5) Uani 1 1 d . . .
O3 O -0.18735(18) 0.6504(2) 0.13713(8) 0.0511(6) Uani 1 1 d . . .
O4 O -0.35633(18) 0.67476(18) 0.16907(6) 0.0408(5) Uani 1 1 d . . .
O5 O -0.54010(16) 1.0000(2) 0.08598(7) 0.0409(5) Uani 1 1 d . . .
H5C H -0.5892 0.9544 0.0943 0.061 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
Co1 0.02609(19) 0.02711(19) 0.02724(16) 0.00511(16) -0.00680(15) -0.00424(16)
C1 0.0240(13) 0.0298(13) 0.0311(13) 0.0022(12) 0.0024(11) -0.0053(11)
C2 0.0220(12) 0.0287(14) 0.0272(12) 0.0006(11) 0.0010(10) -0.0054(11)
C3 0.0204(12) 0.0313(15) 0.0313(13) 0.0045(12) -0.0001(11) -0.0005(11)
C4 0.0239(13) 0.0273(13) 0.0235(12) 0.0030(11) -0.0012(10) -0.0023(11)
C5 0.0219(13) 0.0276(14) 0.0272(12) 0.0018(11) 0.0012(10) -0.0025(10)
C6 0.0197(11) 0.0269(13) 0.0319(13) 0.0001(11) 0.0003(11) 0.0012(12)
C7 0.0259(13) 0.0233(12) 0.0319(13) 0.0021(11) -0.0034(11) -0.0024(11)
C8 0.0249(14) 0.0327(15) 0.0308(13) 0.0070(12) -0.0020(11) -0.0021(12)
C9 0.0375(17) 0.050(2) 0.0499(18) -0.0126(15) 0.0133(15) -0.0112(15)
C10 0.051(2) 0.060(2) 0.057(2) -0.0275(19) 0.0230(18) -0.0151(18)
C11 0.0457(19) 0.0432(18) 0.0512(19) -0.0161(16) 0.0110(16) -0.0124(15)
C12 0.0275(14) 0.0312(14) 0.0329(14) -0.0031(12) 0.0011(12) -0.0013(12)
C13 0.0280(13) 0.0294(14) 0.0333(14) 0.0004(11) -0.0015(12) -0.0011(12)
C14 0.0374(15) 0.0396(16) 0.0425(15) 0.0006(13) 0.0008(14) -0.0087(13)
C15 0.060(2) 0.054(2) 0.0513(19) -0.0120(16) 0.0088(18) -0.0253(19)
C16 0.077(3) 0.067(2) 0.067(2) -0.012(2) 0.010(2) -0.045(2)
C17 0.063(3) 0.077(3) 0.074(3) -0.005(2) 0.022(2) -0.038(2)
C18 0.055(2) 0.065(3) 0.057(2) -0.0072(19) 0.0203(18) -0.0226(19)
C19 0.0368(16) 0.0446(18) 0.0407(16) 0.0018(14) 0.0034(14) -0.0067(15)
C20 0.0307(15) 0.0294(14) 0.0310(14) 0.0036(12) 0.0028(11) -0.0004(12)
C21 0.0375(16) 0.0322(14) 0.0285(13) 0.0001(12) 0.0006(12) -0.0043(13)
C22 0.060(2) 0.058(2) 0.0453(18) -0.0068(17) 0.0200(17) -0.021(2)
C23 0.082(3) 0.068(3) 0.0439(18) -0.0260(18) 0.026(2) -0.027(2)
C24 0.064(2) 0.0477(18) 0.0374(15) -0.0116(17) 0.0069(16) -0.0210(18)
C25 0.0316(14) 0.0263(14) 0.0238(12) 0.0025(10) -0.0049(11) -0.0010(11)
C26 0.0219(12) 0.0294(14) 0.0298(13) 0.0004(11) -0.0042(10) 0.0000(11)
N1 0.0241(11) 0.0330(13) 0.0338(12) -0.0009(10) 0.0001(10) -0.0034(10)
N2 0.0395(14) 0.0336(13) 0.0257(11) -0.0024(10) -0.0017(10) -0.0069(11)
N3 0.0390(14) 0.0345(13) 0.0378(12) -0.0029(11) 0.0006(10) -0.0103(12)
N4 0.0359(14) 0.0379(14) 0.0438(13) 0.0003(11) 0.0111(12) -0.0053(12)
O1 0.0356(11) 0.0542(13) 0.0420(12) 0.0218(11) 0.0038(9) -0.0059(11)
O2 0.0239(10) 0.0570(13) 0.0433(11) 0.0063(10) -0.0001(9) -0.0062(10)
O3 0.0290(11) 0.0520(14) 0.0723(16) 0.0314(13) 0.0089(11) 0.0127(10)
O4 0.0387(12) 0.0419(12) 0.0418(11) 0.0195(10) 0.0130(10) 0.0086(10)
O5 0.0222(10) 0.0374(11) 0.0630(14) 0.0209(10) 0.0023(10) 0.0036(9)

_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 O4 1.9704(19) 6_565 ?
Co1 O2 2.014(2) . ?
Co1 O1 2.017(2) 7_465 ?
Co1 N2 2.107(2) . ?
Co1 N1 2.145(2) . ?
C1 O2 1.246(3) . ?
C1 O1 1.259(3) . ?
C1 C2 1.501(3) . ?
C2 C7 1.387(4) . ?
C2 C3 1.390(4) . ?
C3 C4 1.398(4) . ?
C3 H3A 0.9300 . ?
C4 C5 1.383(4) . ?
C4 C8 1.511(4) . ?
C5 C6 1.388(4) . ?
C5 H5A 0.9300 . ?
C6 O5 1.363(3) . ?
C6 C7 1.386(4) . ?
C7 H7A 0.9300 . ?
C8 O3 1.238(4) . ?
C8 O4 1.257(3) . ?
C9 N1 1.327(4) . ?
C9 C10 1.404(5) . ?
C9 H9A 0.9300 . ?
C10 C11 1.368(5) . ?
C10 H10A 0.9300 . ?
C11 C12 1.398(4) . ?
C11 H11A 0.9300 . ?
C12 C26 1.394(4) . ?
C12 C13 1.454(4) . ?
C13 N3 1.329(4) . ?
C13 C20 1.424(4) . ?
C14 N3 1.353(4) . ?
C14 C15 1.417(4) . ?
C14 C19 1.432(4) . ?
C15 C16 1.347(5) . ?
C15 H15A 0.9300 . ?
C16 C17 1.409(6) . ?
C16 H16A 0.9300 . ?
C17 C18 1.356(5) . ?
C17 H17A 0.9300 . ?
C18 C19 1.402(4) . ?
C18 H18A 0.9300 . ?
C19 N4 1.348(4) . ?
C20 N4 1.328(4) . ?
C20 C21 1.462(4) . ?
C21 C25 1.390(4) . ?
C21 C22 1.400(4) . ?
C22 C23 1.372(5) . ?
C22 H22A 0.9300 . ?
C23 C24 1.382(5) . ?
C23 H23A 0.9300 . ?
C24 N2 1.330(4) . ?
C24 H24A 0.9300 . ?
C25 N2 1.356(3) . ?
C25 C26 1.457(4) . ?
C26 N1 1.347(3) . ?
O1 Co1 2.017(2) 7_465 ?
O4 Co1 1.9704(19) 6_465 ?
O5 H5C 0.8200 . ?

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
O4 Co1 O2 99.36(9) 6_565 . ?
O4 Co1 O1 95.24(9) 6_565 7_465 ?
O2 Co1 O1 93.59(9) . 7_465 ?
O4 Co1 N2 118.66(10) 6_565 . ?
O2 Co1 N2 140.32(10) . . ?
O1 Co1 N2 93.80(9) 7_465 . ?
O4 Co1 N1 99.54(9) 6_565 . ?
O2 Co1 N1 86.71(9) . . ?
O1 Co1 N1 164.98(9) 7_465 . ?
N2 Co1 N1 76.75(9) . . ?
O2 C1 O1 124.5(2) . . ?
O2 C1 C2 118.4(2) . . ?
O1 C1 C2 117.0(2) . . ?
C7 C2 C3 120.4(2) . . ?
C7 C2 C1 118.9(2) . . ?
C3 C2 C1 120.7(2) . . ?
C2 C3 C4 119.3(2) . . ?
C2 C3 H3A 120.4 . . ?
C4 C3 H3A 120.4 . . ?
C5 C4 C3 120.0(2) . . ?
C5 C4 C8 120.1(2) . . ?
C3 C4 C8 119.9(2) . . ?
C4 C5 C6 120.4(2) . . ?
C4 C5 H5A 119.8 . . ?
C6 C5 H5A 119.8 . . ?
O5 C6 C7 117.2(2) . . ?
O5 C6 C5 123.1(2) . . ?
C7 C6 C5 119.7(2) . . ?
C6 C7 C2 120.1(2) . . ?
C6 C7 H7A 119.9 . . ?
C2 C7 H7A 119.9 . . ?
O3 C8 O4 125.8(3) . . ?
O3 C8 C4 117.7(3) . . ?
O4 C8 C4 116.5(2) . . ?
N1 C9 C10 122.1(3) . . ?
N1 C9 H9A 119.0 . . ?
C10 C9 H9A 119.0 . . ?
C11 C10 C9 119.5(3) . . ?
C11 C10 H10A 120.2 . . ?
C9 C10 H10A 120.2 . . ?
C10 C11 C12 119.5(3) . . ?
C10 C11 H11A 120.2 . . ?
C12 C11 H11A 120.2 . . ?
C26 C12 C11 117.0(3) . . ?
C26 C12 C13 119.8(2) . . ?
C11 C12 C13 123.2(3) . . ?
N3 C13 C20 121.7(3) . . ?
N3 C13 C12 118.3(2) . . ?
C20 C13 C12 120.0(2) . . ?
N3 C14 C15 120.0(3) . . ?
N3 C14 C19 120.9(3) . . ?
C15 C14 C19 119.1(3) . . ?
C16 C15 C14 120.0(3) . . ?
C16 C15 H15A 120.0 . . ?
C14 C15 H15A 120.0 . . ?
C15 C16 C17 120.6(3) . . ?
C15 C16 H16A 119.7 . . ?
C17 C16 H16A 119.7 . . ?
C18 C17 C16 121.2(4) . . ?
C18 C17 H17A 119.4 . . ?
C16 C17 H17A 119.4 . . ?
C17 C18 C19 120.2(3) . . ?
C17 C18 H18A 119.9 . . ?
C19 C18 H18A 119.9 . . ?
N4 C19 C18 120.2(3) . . ?
N4 C19 C14 121.0(3) . . ?
C18 C19 C14 118.8(3) . . ?
N4 C20 C13 121.8(3) . . ?
N4 C20 C21 118.6(3) . . ?
C13 C20 C21 119.6(2) . . ?
C25 C21 C22 117.7(3) . . ?
C25 C21 C20 119.5(2) . . ?
C22 C21 C20 122.8(3) . . ?
C23 C22 C21 119.1(3) . . ?
C23 C22 H22A 120.4 . . ?
C21 C22 H22A 120.4 . . ?
C22 C23 C24 119.4(3) . . ?
C22 C23 H23A 120.3 . . ?
C24 C23 H23A 120.3 . . ?
N2 C24 C23 123.0(3) . . ?
N2 C24 H24A 118.5 . . ?
C23 C24 H24A 118.5 . . ?
N2 C25 C21 123.0(3) . . ?
N2 C25 C26 116.1(2) . . ?
C21 C25 C26 120.9(2) . . ?
N1 C26 C12 123.9(2) . . ?
N1 C26 C25 115.8(2) . . ?
C12 C26 C25 120.2(2) . . ?
C9 N1 C26 118.0(2) . . ?
C9 N1 Co1 126.8(2) . . ?
C26 N1 Co1 115.26(18) . . ?
C24 N2 C25 117.7(3) . . ?
C24 N2 Co1 126.2(2) . . ?
C25 N2 Co1 116.07(19) . . ?
C13 N3 C14 117.2(3) . . ?
C20 N4 C19 117.4(3) . . ?
C1 O1 Co1 121.66(18) . 7_465 ?
C1 O2 Co1 146.4(2) . . ?
C8 O4 Co1 138.42(19) . 6_465 ?
C6 O5 H5C 109.5 . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C1 C2 C7 155.6(3) . . . . ?
O1 C1 C2 C7 -22.5(4) . . . . ?
O2 C1 C2 C3 -25.8(4) . . . . ?
O1 C1 C2 C3 156.1(3) . . . . ?
C7 C2 C3 C4 1.5(4) . . . . ?
C1 C2 C3 C4 -177.1(2) . . . . ?
C2 C3 C4 C5 -2.4(4) . . . . ?
C2 C3 C4 C8 177.3(2) . . . . ?
C3 C4 C5 C6 1.6(4) . . . . ?
C8 C4 C5 C6 -178.0(2) . . . . ?
C4 C5 C6 O5 179.6(3) . . . . ?
C4 C5 C6 C7 0.0(4) . . . . ?
O5 C6 C7 C2 179.5(3) . . . . ?
C5 C6 C7 C2 -0.9(4) . . . . ?
C3 C2 C7 C6 0.1(4) . . . . ?
C1 C2 C7 C6 178.7(2) . . . . ?
C5 C4 C8 O3 166.0(3) . . . . ?
C3 C4 C8 O3 -13.6(4) . . . . ?
C5 C4 C8 O4 -13.3(4) . . . . ?
C3 C4 C8 O4 167.0(3) . . . . ?
N1 C9 C10 C11 -0.1(6) . . . . ?
C9 C10 C11 C12 0.4(6) . . . . ?
C10 C11 C12 C26 -0.4(5) . . . . ?
C10 C11 C12 C13 -180.0(3) . . . . ?
C26 C12 C13 N3 180.0(3) . . . . ?
C11 C12 C13 N3 -0.5(4) . . . . ?
C26 C12 C13 C20 0.9(4) . . . . ?
C11 C12 C13 C20 -179.6(3) . . . . ?
N3 C14 C15 C16 179.4(4) . . . . ?
C19 C14 C15 C16 -0.4(6) . . . . ?
C14 C15 C16 C17 1.8(7) . . . . ?
C15 C16 C17 C18 -1.8(8) . . . . ?
C16 C17 C18 C19 0.3(7) . . . . ?
C17 C18 C19 N4 -179.1(4) . . . . ?
C17 C18 C19 C14 1.0(6) . . . . ?
N3 C14 C19 N4 -0.7(5) . . . . ?
C15 C14 C19 N4 179.1(3) . . . . ?
N3 C14 C19 C18 179.2(3) . . . . ?
C15 C14 C19 C18 -1.0(5) . . . . ?
N3 C13 C20 N4 0.7(4) . . . . ?
C12 C13 C20 N4 179.8(3) . . . . ?
N3 C13 C20 C21 179.8(3) . . . . ?
C12 C13 C20 C21 -1.2(4) . . . . ?
N4 C20 C21 C25 -179.7(3) . . . . ?
C13 C20 C21 C25 1.2(4) . . . . ?
N4 C20 C21 C22 -1.3(4) . . . . ?
C13 C20 C21 C22 179.6(3) . . . . ?
C25 C21 C22 C23 0.0(5) . . . . ?
C20 C21 C22 C23 -178.4(4) . . . . ?
C21 C22 C23 C24 -0.1(6) . . . . ?
C22 C23 C24 N2 0.1(7) . . . . ?
C22 C21 C25 N2 0.0(4) . . . . ?
C20 C21 C25 N2 178.5(3) . . . . ?
C22 C21 C25 C26 -179.4(3) . . . . ?
C20 C21 C25 C26 -1.0(4) . . . . ?
C11 C12 C26 N1 0.1(4) . . . . ?
C13 C12 C26 N1 179.7(3) . . . . ?
C11 C12 C26 C25 179.8(3) . . . . ?
C13 C12 C26 C25 -0.6(4) . . . . ?
N2 C25 C26 N1 0.9(4) . . . . ?
C21 C25 C26 N1 -179.6(3) . . . . ?
N2 C25 C26 C12 -178.9(2) . . . . ?
C21 C25 C26 C12 0.7(4) . . . . ?
C10 C9 N1 C26 -0.3(5) . . . . ?
C10 C9 N1 Co1 179.9(3) . . . . ?
C12 C26 N1 C9 0.2(4) . . . . ?
C25 C26 N1 C9 -179.5(3) . . . . ?
C12 C26 N1 Co1 -179.9(2) . . . . ?
C25 C26 N1 Co1 0.3(3) . . . . ?
O4 Co1 N1 C9 -63.7(3) 6_565 . . . ?
O2 Co1 N1 C9 35.2(3) . . . . ?
O1 Co1 N1 C9 126.8(4) 7_465 . . . ?
N2 Co1 N1 C9 178.9(3) . . . . ?
O4 Co1 N1 C26 116.5(2) 6_565 . . . ?
O2 Co1 N1 C26 -144.56(19) . . . . ?
O1 Co1 N1 C26 -53.0(4) 7_465 . . . ?
N2 Co1 N1 C26 -0.89(19) . . . . ?
C23 C24 N2 C25 -0.1(5) . . . . ?
C23 C24 N2 Co1 -178.8(3) . . . . ?
C21 C25 N2 C24 0.0(4) . . . . ?
C26 C25 N2 C24 179.5(3) . . . . ?
C21 C25 N2 Co1 178.8(2) . . . . ?
C26 C25 N2 Co1 -1.7(3) . . . . ?
O4 Co1 N2 C24 86.3(3) 6_565 . . . ?
O2 Co1 N2 C24 -112.0(3) . . . . ?
O1 Co1 N2 C24 -11.7(3) 7_465 . . . ?
N1 Co1 N2 C24 -179.9(3) . . . . ?
O4 Co1 N2 C25 -92.4(2) 6_565 . . . ?
O2 Co1 N2 C25 69.3(2) . . . . ?
O1 Co1 N2 C25 169.6(2) 7_465 . . . ?
N1 Co1 N2 C25 1.4(2) . . . . ?
C20 C13 N3 C14 -0.6(4) . . . . ?
C12 C13 N3 C14 -179.7(3) . . . . ?
C15 C14 N3 C13 -179.2(3) . . . . ?
C19 C14 N3 C13 0.6(4) . . . . ?
C13 C20 N4 C19 -0.8(4) . . . . ?
C21 C20 N4 C19 -179.9(3) . . . . ?
C18 C19 N4 C20 -179.1(3) . . . . ?
C14 C19 N4 C20 0.8(4) . . . . ?
O2 C1 O1 Co1 9.8(4) . . . 7_465 ?
C2 C1 O1 Co1 -172.27(18) . . . 7_465 ?
O1 C1 O2 Co1 -57.1(5) . . . . ?
C2 C1 O2 Co1 125.0(3) . . . . ?
O4 Co1 O2 C1 -121.4(4) 6_565 . . . ?
O1 Co1 O2 C1 -25.5(4) 7_465 . . . ?
N2 Co1 O2 C1 74.8(4) . . . . ?
N1 Co1 O2 C1 139.4(4) . . . . ?
O3 C8 O4 Co1 5.4(5) . . . 6_465 ?
C4 C8 O4 Co1 -175.3(2) . . . 6_465 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.238
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.068