# Electronic Supplementary Material (ESI) for CrystEngComm
# This journal is © The Royal Society of Chemistry 2011


data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Dr YunLong Feng'
_publ_contact_author_email       sky37@zjnu.cn

_publ_section_title              
;
Two Unusual Binodal High-connected
3D Networks Constructed by Mutiflexible Ligands
;
_publ_author_name                'YunLong Feng'

# Attachment '- 1.CIF'

data_a
_database_code_depnum_ccdc_archive 'CCDC 771098'
#TrackingRef '- 1.CIF'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H24 Co4 N4 O17'
_chemical_formula_sum            'C28 H24 Co4 N4 O17'
_chemical_formula_weight         924.23

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           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   17.3759(7)
_cell_length_b                   19.6161(12)
_cell_length_c                   12.1530(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 128.409(2)
_cell_angle_gamma                90.00
_cell_volume                     3245.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4477
_cell_measurement_theta_min      1.82
_cell_measurement_theta_max      27.72

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.131
_exptl_crystal_size_min          0.062
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.891
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1856
_exptl_absorpt_coefficient_mu    2.096
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_absorpt_correction_T_min  0.726
_exptl_absorpt_correction_T_max  0.878

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            24325
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_av_sigmaI/netI    0.0373
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.82
_diffrn_reflns_theta_max         27.72
_reflns_number_total             3793
_reflns_number_gt                2870
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Siemens SMART'
_computing_cell_refinement       'Siemens SMART & SAINT'
_computing_data_reduction        'Siemens XPREP'
_computing_structure_solution    'Siemens SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_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^)+(0.0789P)^2^+0.1003P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3793
_refine_ls_number_parameters     243
_refine_ls_number_restraints     1
_refine_ls_R_factor_ref          0.0600
_refine_ls_R_factor_gt           0.0422
_refine_ls_wR_factor_ref         0.1231
_refine_ls_wR_factor_gt          0.1130
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_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 0.23885(3) 0.16881(2) 0.19423(5) 0.02736(15) Uani 1 1 d . . .
Co2 Co 0.32155(3) 0.19161(2) 0.02932(5) 0.02634(15) Uani 1 1 d . . .
O1 O 0.3394(2) -0.08815(12) 0.5706(3) 0.0420(6) Uani 1 1 d . . .
O2 O 0.27790(19) -0.07150(11) 0.6841(3) 0.0375(6) Uani 1 1 d . . .
O3 O 0.2646(2) 0.16089(12) 0.8272(3) 0.0377(6) Uani 1 1 d . . .
O4 O 0.2925(2) 0.24903(11) 0.7399(3) 0.0386(6) Uani 1 1 d . . .
O5 O 0.35585(17) 0.14960(12) 0.4282(2) 0.0320(5) Uani 1 1 d . . .
O6 O 0.37516(17) 0.20559(12) 0.2524(2) 0.0322(5) Uani 1 1 d . . .
O7 O 0.53699(18) 0.20217(14) 0.4044(3) 0.0464(7) Uani 1 1 d . . .
O8 O 0.19377(17) 0.20287(11) 0.0052(2) 0.0264(5) Uani 1 1 d . . .
H H 0.152(3) 0.187(2) -0.057(4) 0.032 Uiso 1 1 d . . .
O1W O 0.0000 0.1681(3) -0.2500 0.168(5) Uani 1 2 d SD . .
H1WA H 0.0182 0.1934 -0.2869 0.201 Uiso 1 1 d RD . .
N1 N 0.1134(2) 0.12261(15) 0.1517(3) 0.0383(7) Uani 1 1 d . . .
N2 N 0.0146(2) 0.04923(17) 0.1450(4) 0.0451(8) Uani 1 1 d . . .
C1 C 0.3213(2) 0.02489(16) 0.6191(3) 0.0274(7) Uani 1 1 d . . .
C2 C 0.3026(2) 0.06861(15) 0.6898(3) 0.0272(7) Uani 1 1 d . . .
H2A H 0.2885 0.0507 0.7464 0.033 Uiso 1 1 calc R . .
C3 C 0.3046(2) 0.13885(15) 0.6767(3) 0.0251(6) Uani 1 1 d . . .
C4 C 0.3244(2) 0.16525(16) 0.5900(3) 0.0282(7) Uani 1 1 d . . .
H4A H 0.3250 0.2121 0.5792 0.034 Uiso 1 1 calc R . .
C5 C 0.3428(2) 0.12135(16) 0.5208(3) 0.0279(7) Uani 1 1 d . . .
C6 C 0.3420(3) 0.05150(17) 0.5335(4) 0.0307(7) Uani 1 1 d . . .
H6A H 0.3550 0.0227 0.4860 0.037 Uiso 1 1 calc R . .
C7 C 0.3130(2) -0.05124(16) 0.6257(3) 0.0297(7) Uani 1 1 d . . .
C8 C 0.2848(2) 0.18675(16) 0.7539(3) 0.0282(7) Uani 1 1 d . . .
C9 C 0.4511(3) 0.1460(2) 0.4684(4) 0.0421(9) Uani 1 1 d . . .
H9A H 0.4681 0.0989 0.4684 0.051 Uiso 1 1 calc R . .
H9B H 0.4983 0.1641 0.5625 0.051 Uiso 1 1 calc R . .
C10 C 0.4543(3) 0.18737(17) 0.3651(4) 0.0309(7) Uani 1 1 d . . .
C11 C 0.1041(3) 0.06022(19) 0.1800(4) 0.0395(8) Uani 1 1 d . . .
H11A H 0.1533 0.0274 0.2194 0.047 Uiso 1 1 calc R . .
C12 C -0.0359(3) 0.1086(3) 0.0902(5) 0.0653(14) Uani 1 1 d . . .
H12A H -0.0998 0.1169 0.0570 0.078 Uiso 1 1 calc R . .
C13 C 0.0242(3) 0.1532(2) 0.0932(6) 0.0638(14) Uani 1 1 d . . .
H13A H 0.0080 0.1979 0.0607 0.077 Uiso 1 1 calc R . .
C14 C -0.0172(3) -0.0120(2) 0.1756(5) 0.0527(11) Uani 1 1 d . . .
H14A H 0.0087 -0.0520 0.1615 0.063 Uiso 1 1 calc R . .
H14B H -0.0883 -0.0147 0.1107 0.063 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 0.0453(3) 0.0215(2) 0.0373(3) 0.00207(17) 0.0366(2) 0.00206(18)
Co2 0.0406(3) 0.0228(2) 0.0352(3) 0.00386(17) 0.0332(2) 0.00428(17)
O1 0.0795(19) 0.0233(12) 0.0636(17) -0.0095(11) 0.0645(16) -0.0091(12)
O2 0.0668(16) 0.0231(11) 0.0564(16) -0.0027(11) 0.0550(15) -0.0050(11)
O3 0.0669(17) 0.0291(12) 0.0439(15) -0.0019(10) 0.0477(14) -0.0028(11)
O4 0.0676(17) 0.0239(12) 0.0548(16) 0.0017(10) 0.0531(15) 0.0028(11)
O5 0.0439(13) 0.0383(13) 0.0351(13) 0.0076(10) 0.0350(12) 0.0021(10)
O6 0.0444(14) 0.0332(13) 0.0353(13) 0.0032(10) 0.0328(12) 0.0009(10)
O7 0.0411(15) 0.0619(18) 0.0546(17) -0.0065(14) 0.0387(14) -0.0132(13)
O8 0.0349(12) 0.0233(11) 0.0318(12) 0.0022(9) 0.0261(11) 0.0017(9)
O1W 0.189(8) 0.044(3) 0.072(4) 0.000 -0.017(5) 0.000
N1 0.0449(17) 0.0334(16) 0.0542(19) 0.0000(14) 0.0394(16) -0.0015(13)
N2 0.0509(19) 0.0424(18) 0.059(2) -0.0010(16) 0.0428(18) -0.0086(15)
C1 0.0423(18) 0.0233(15) 0.0322(17) -0.0006(13) 0.0309(15) -0.0006(13)
C2 0.0407(18) 0.0249(15) 0.0318(17) 0.0005(13) 0.0303(16) -0.0023(13)
C3 0.0363(17) 0.0250(15) 0.0280(16) -0.0013(12) 0.0269(14) -0.0024(13)
C4 0.0415(18) 0.0244(16) 0.0315(17) 0.0010(12) 0.0291(16) -0.0015(13)
C5 0.0404(18) 0.0310(16) 0.0310(17) 0.0035(13) 0.0313(15) -0.0015(14)
C6 0.0477(19) 0.0279(16) 0.0366(18) -0.0028(13) 0.0361(17) -0.0012(14)
C7 0.0463(19) 0.0241(15) 0.0322(18) -0.0010(13) 0.0311(16) -0.0027(13)
C8 0.0398(18) 0.0266(16) 0.0319(17) -0.0007(13) 0.0290(16) 0.0005(13)
C9 0.041(2) 0.056(2) 0.041(2) 0.0126(18) 0.0314(18) 0.0010(17)
C10 0.043(2) 0.0301(16) 0.0368(19) -0.0035(14) 0.0333(17) -0.0025(14)
C11 0.051(2) 0.0356(19) 0.055(2) 0.0009(16) 0.045(2) -0.0008(16)
C12 0.045(2) 0.065(3) 0.090(4) 0.024(3) 0.044(3) 0.009(2)
C13 0.056(3) 0.054(3) 0.087(4) 0.029(3) 0.047(3) 0.011(2)
C14 0.074(3) 0.034(2) 0.088(3) -0.011(2) 0.069(3) -0.0155(19)

_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 2.019(2) 7_556 ?
Co1 O8 2.025(2) . ?
Co1 O2 2.055(2) 6 ?
Co1 N1 2.108(3) . ?
Co1 O6 2.133(2) . ?
Co1 O5 2.276(2) . ?
Co2 O8 2.063(2) . ?
Co2 O7 2.067(2) 2_655 ?
Co2 O1 2.067(2) 6 ?
Co2 O3 2.087(2) 1_554 ?
Co2 O8 2.096(2) 7 ?
Co2 O6 2.271(2) . ?
O1 C7 1.251(4) . ?
O1 Co2 2.067(2) 6_556 ?
O2 C7 1.254(4) . ?
O2 Co1 2.055(2) 6_556 ?
O3 C8 1.250(4) . ?
O3 Co2 2.087(2) 1_556 ?
O4 C8 1.252(4) . ?
O4 Co1 2.019(2) 7_556 ?
O5 C5 1.394(3) . ?
O5 C9 1.407(4) . ?
O6 C10 1.247(4) . ?
O7 C10 1.234(4) . ?
O7 Co2 2.067(2) 2_655 ?
O8 Co2 2.096(2) 7 ?
O8 H 0.72(4) . ?
O1W H1WA 0.8501 . ?
N1 C11 1.308(5) . ?
N1 C13 1.378(5) . ?
N2 C11 1.351(5) . ?
N2 C12 1.359(5) . ?
N2 C14 1.464(5) . ?
C1 C2 1.387(4) . ?
C1 C6 1.396(4) . ?
C1 C7 1.507(4) . ?
C2 C3 1.390(4) . ?
C2 H2A 0.9300 . ?
C3 C4 1.394(4) . ?
C3 C8 1.511(4) . ?
C4 C5 1.373(4) . ?
C4 H4A 0.9300 . ?
C5 C6 1.380(5) . ?
C6 H6A 0.9300 . ?
C9 C10 1.525(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C11 H11A 0.9300 . ?
C12 C13 1.345(6) . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C14 C14 1.512(9) 2 ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?

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 O8 100.18(10) 7_556 . ?
O4 Co1 O2 161.01(10) 7_556 6 ?
O8 Co1 O2 98.52(9) . 6 ?
O4 Co1 N1 87.00(11) 7_556 . ?
O8 Co1 N1 104.58(11) . . ?
O2 Co1 N1 85.17(10) 6 . ?
O4 Co1 O6 96.65(10) 7_556 . ?
O8 Co1 O6 80.32(9) . . ?
O2 Co1 O6 89.66(9) 6 . ?
N1 Co1 O6 173.34(10) . . ?
O4 Co1 O5 83.59(10) 7_556 . ?
O8 Co1 O5 152.61(9) . . ?
O2 Co1 O5 81.31(9) 6 . ?
N1 Co1 O5 102.71(10) . . ?
O6 Co1 O5 72.29(8) . . ?
O8 Co2 O7 163.50(11) . 2_655 ?
O8 Co2 O1 97.21(9) . 6 ?
O7 Co2 O1 92.35(11) 2_655 6 ?
O8 Co2 O3 100.52(10) . 1_554 ?
O7 Co2 O3 93.84(11) 2_655 1_554 ?
O1 Co2 O3 83.79(10) 6 1_554 ?
O8 Co2 O8 82.78(9) . 7 ?
O7 Co2 O8 87.22(10) 2_655 7 ?
O1 Co2 O8 178.07(10) 6 7 ?
O3 Co2 O8 98.11(9) 1_554 7 ?
O8 Co2 O6 76.32(9) . . ?
O7 Co2 O6 90.92(10) 2_655 . ?
O1 Co2 O6 86.59(9) 6 . ?
O3 Co2 O6 169.43(9) 1_554 . ?
O8 Co2 O6 91.54(9) 7 . ?
C7 O1 Co2 130.4(2) . 6_556 ?
C7 O2 Co1 128.5(2) . 6_556 ?
C8 O3 Co2 125.7(2) . 1_556 ?
C8 O4 Co1 130.4(2) . 7_556 ?
C5 O5 C9 116.6(3) . . ?
C5 O5 Co1 127.41(19) . . ?
C9 O5 Co1 112.75(19) . . ?
C10 O6 Co1 120.5(2) . . ?
C10 O6 Co2 129.1(2) . . ?
Co1 O6 Co2 90.91(9) . . ?
C10 O7 Co2 160.7(3) . 2_655 ?
Co1 O8 Co2 100.36(10) . . ?
Co1 O8 Co2 117.68(11) . 7 ?
Co2 O8 Co2 97.22(9) . 7 ?
Co1 O8 H 119(3) . . ?
Co2 O8 H 114(3) . . ?
Co2 O8 H 107(3) 7 . ?
C11 N1 C13 105.2(3) . . ?
C11 N1 Co1 127.9(3) . . ?
C13 N1 Co1 126.8(3) . . ?
C11 N2 C12 106.5(3) . . ?
C11 N2 C14 126.4(4) . . ?
C12 N2 C14 126.7(3) . . ?
C2 C1 C6 119.9(3) . . ?
C2 C1 C7 120.8(3) . . ?
C6 C1 C7 119.2(3) . . ?
C1 C2 C3 120.6(3) . . ?
C1 C2 H2A 119.7 . . ?
C3 C2 H2A 119.7 . . ?
C2 C3 C4 119.3(3) . . ?
C2 C3 C8 120.9(3) . . ?
C4 C3 C8 119.7(3) . . ?
C5 C4 C3 119.3(3) . . ?
C5 C4 H4A 120.3 . . ?
C3 C4 H4A 120.3 . . ?
C4 C5 C6 122.2(3) . . ?
C4 C5 O5 117.5(3) . . ?
C6 C5 O5 120.2(3) . . ?
C5 C6 C1 118.6(3) . . ?
C5 C6 H6A 120.7 . . ?
C1 C6 H6A 120.7 . . ?
O1 C7 O2 126.1(3) . . ?
O1 C7 C1 117.8(3) . . ?
O2 C7 C1 116.1(3) . . ?
O3 C8 O4 126.4(3) . . ?
O3 C8 C3 117.6(3) . . ?
O4 C8 C3 116.0(3) . . ?
O5 C9 C10 108.9(3) . . ?
O5 C9 H9A 109.9 . . ?
C10 C9 H9A 109.9 . . ?
O5 C9 H9B 109.9 . . ?
C10 C9 H9B 109.9 . . ?
H9A C9 H9B 108.3 . . ?
O7 C10 O6 125.6(3) . . ?
O7 C10 C9 115.8(3) . . ?
O6 C10 C9 118.5(3) . . ?
N1 C11 N2 111.8(3) . . ?
N1 C11 H11A 124.1 . . ?
N2 C11 H11A 124.1 . . ?
C13 C12 N2 106.9(4) . . ?
C13 C12 H12A 126.6 . . ?
N2 C12 H12A 126.6 . . ?
C12 C13 N1 109.6(4) . . ?
C12 C13 H13A 125.2 . . ?
N1 C13 H13A 125.2 . . ?
N2 C14 C14 111.9(3) . 2 ?
N2 C14 H14A 109.2 . . ?
C14 C14 H14A 109.2 2 . ?
N2 C14 H14B 109.2 . . ?
C14 C14 H14B 109.2 2 . ?
H14A C14 H14B 107.9 . . ?

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
O4 Co1 O5 C5 78.7(2) 7_556 . . . ?
O8 Co1 O5 C5 178.5(2) . . . . ?
O2 Co1 O5 C5 -89.7(2) 6 . . . ?
N1 Co1 O5 C5 -6.7(3) . . . . ?
O6 Co1 O5 C5 177.8(3) . . . . ?
O4 Co1 O5 C9 -122.7(2) 7_556 . . . ?
O8 Co1 O5 C9 -22.9(3) . . . . ?
O2 Co1 O5 C9 68.9(2) 6 . . . ?
N1 Co1 O5 C9 151.9(2) . . . . ?
O6 Co1 O5 C9 -23.6(2) . . . . ?
O4 Co1 O6 C10 98.1(2) 7_556 . . . ?
O8 Co1 O6 C10 -162.7(3) . . . . ?
O2 Co1 O6 C10 -64.0(2) 6 . . . ?
N1 Co1 O6 C10 -25.0(10) . . . . ?
O5 Co1 O6 C10 17.0(2) . . . . ?
O4 Co1 O6 Co2 -124.06(9) 7_556 . . . ?
O8 Co1 O6 Co2 -24.82(8) . . . . ?
O2 Co1 O6 Co2 73.88(9) 6 . . . ?
N1 Co1 O6 Co2 112.9(9) . . . . ?
O5 Co1 O6 Co2 154.87(10) . . . . ?
O8 Co2 O6 C10 156.6(3) . . . . ?
O7 Co2 O6 C10 -34.0(3) 2_655 . . . ?
O1 Co2 O6 C10 58.3(3) 6 . . . ?
O3 Co2 O6 C10 82.8(6) 1_554 . . . ?
O8 Co2 O6 C10 -121.2(3) 7 . . . ?
O8 Co2 O6 Co1 24.71(8) . . . . ?
O7 Co2 O6 Co1 -165.86(10) 2_655 . . . ?
O1 Co2 O6 Co1 -73.56(10) 6 . . . ?
O3 Co2 O6 Co1 -49.0(5) 1_554 . . . ?
O8 Co2 O6 Co1 106.90(9) 7 . . . ?
O4 Co1 O8 Co2 123.11(10) 7_556 . . . ?
O2 Co1 O8 Co2 -60.18(11) 6 . . . ?
N1 Co1 O8 Co2 -147.36(10) . . . . ?
O6 Co1 O8 Co2 28.01(9) . . . . ?
O5 Co1 O8 Co2 27.4(2) . . . . ?
O4 Co1 O8 Co2 19.20(14) 7_556 . . 7 ?
O2 Co1 O8 Co2 -164.08(12) 6 . . 7 ?
N1 Co1 O8 Co2 108.73(13) . . . 7 ?
O6 Co1 O8 Co2 -75.89(12) . . . 7 ?
O5 Co1 O8 Co2 -76.5(2) . . . 7 ?
O7 Co2 O8 Co1 -66.8(4) 2_655 . . . ?
O1 Co2 O8 Co1 58.11(11) 6 . . . ?
O3 Co2 O8 Co1 143.09(10) 1_554 . . . ?
O8 Co2 O8 Co1 -119.95(13) 7 . . . ?
O6 Co2 O8 Co1 -26.59(9) . . . . ?
O7 Co2 O8 Co2 53.1(4) 2_655 . . 7 ?
O1 Co2 O8 Co2 178.05(10) 6 . . 7 ?
O3 Co2 O8 Co2 -96.96(10) 1_554 . . 7 ?
O8 Co2 O8 Co2 0.0 7 . . 7 ?
O6 Co2 O8 Co2 93.36(10) . . . 7 ?
O4 Co1 N1 C11 -136.2(3) 7_556 . . . ?
O8 Co1 N1 C11 124.1(3) . . . . ?
O2 Co1 N1 C11 26.5(3) 6 . . . ?
O6 Co1 N1 C11 -12.7(11) . . . . ?
O5 Co1 N1 C11 -53.4(3) . . . . ?
O4 Co1 N1 C13 40.7(4) 7_556 . . . ?
O8 Co1 N1 C13 -59.0(4) . . . . ?
O2 Co1 N1 C13 -156.6(4) 6 . . . ?
O6 Co1 N1 C13 164.2(8) . . . . ?
O5 Co1 N1 C13 123.5(4) . . . . ?
C6 C1 C2 C3 -0.3(5) . . . . ?
C7 C1 C2 C3 -176.2(3) . . . . ?
C1 C2 C3 C4 0.9(5) . . . . ?
C1 C2 C3 C8 -179.7(3) . . . . ?
C2 C3 C4 C5 -0.9(5) . . . . ?
C8 C3 C4 C5 179.7(3) . . . . ?
C3 C4 C5 C6 0.3(5) . . . . ?
C3 C4 C5 O5 176.0(3) . . . . ?
C9 O5 C5 C4 111.0(4) . . . . ?
Co1 O5 C5 C4 -91.1(3) . . . . ?
C9 O5 C5 C6 -73.3(4) . . . . ?
Co1 O5 C5 C6 84.6(4) . . . . ?
C4 C5 C6 C1 0.3(5) . . . . ?
O5 C5 C6 C1 -175.2(3) . . . . ?
C2 C1 C6 C5 -0.4(5) . . . . ?
C7 C1 C6 C5 175.6(3) . . . . ?
Co2 O1 C7 O2 8.7(6) 6_556 . . . ?
Co2 O1 C7 C1 -169.6(2) 6_556 . . . ?
Co1 O2 C7 O1 -6.5(6) 6_556 . . . ?
Co1 O2 C7 C1 171.9(2) 6_556 . . . ?
C2 C1 C7 O1 -173.6(3) . . . . ?
C6 C1 C7 O1 10.4(5) . . . . ?
C2 C1 C7 O2 7.9(5) . . . . ?
C6 C1 C7 O2 -168.1(3) . . . . ?
Co2 O3 C8 O4 -42.6(5) 1_556 . . . ?
Co2 O3 C8 C3 135.8(2) 1_556 . . . ?
Co1 O4 C8 O3 -8.1(6) 7_556 . . . ?
Co1 O4 C8 C3 173.5(2) 7_556 . . . ?
C2 C3 C8 O3 -1.5(5) . . . . ?
C4 C3 C8 O3 177.9(3) . . . . ?
C2 C3 C8 O4 177.1(3) . . . . ?
C4 C3 C8 O4 -3.5(5) . . . . ?
C5 O5 C9 C10 -172.5(3) . . . . ?
Co1 O5 C9 C10 26.4(4) . . . . ?
Co2 O7 C10 O6 -121.6(7) 2_655 . . . ?
Co2 O7 C10 C9 61.4(9) 2_655 . . . ?
Co1 O6 C10 O7 175.2(3) . . . . ?
Co2 O6 C10 O7 55.0(5) . . . . ?
Co1 O6 C10 C9 -7.8(4) . . . . ?
Co2 O6 C10 C9 -128.0(3) . . . . ?
O5 C9 C10 O7 163.6(3) . . . . ?
O5 C9 C10 O6 -13.7(5) . . . . ?
C13 N1 C11 N2 -1.0(5) . . . . ?
Co1 N1 C11 N2 176.5(2) . . . . ?
C12 N2 C11 N1 0.4(5) . . . . ?
C14 N2 C11 N1 -173.0(4) . . . . ?
C11 N2 C12 C13 0.3(6) . . . . ?
C14 N2 C12 C13 173.7(4) . . . . ?
N2 C12 C13 N1 -0.9(6) . . . . ?
C11 N1 C13 C12 1.2(6) . . . . ?
Co1 N1 C13 C12 -176.3(3) . . . . ?
C11 N2 C14 C14 80.8(5) . . . 2 ?
C12 N2 C14 C14 -91.4(6) . . . 2 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1WA O7 0.85 2.33 2.984(5) 133.5 7
O1W H1WA O6 0.85 2.56 3.305(4) 146.4 7

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.72
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.937
_refine_diff_density_min         -0.696
_refine_diff_density_rms         0.107

_publ_section_references         
;
Sheldrick G.M.(1996), SADABS, Absorption Correction Program, University of
Goeltingen, German
Siemens(1994), SAINT Software Reference Manual, Siemens Energy &
Automation Inc., Madison, Wisconsin, USA
Siemens(1996), SMART Software Reference Manual, Siemens Energy &
Automation Inc., Madison, Wisconsin, USA
Siemens(1994), SHELXTL^TM^ Version 5 Reference Manual, Siemens Energy &
Automation Inc., Madison, Wisconsin, USA
;

# Attachment '- 2.CIF'

data_b
_database_code_depnum_ccdc_archive 'CCDC 826692'
#TrackingRef '- 2.CIF'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H47 Co4 N8 O19.50'
_chemical_formula_sum            'C40 H47 Co4 N8 O19.50'
_chemical_formula_weight         1187.58

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           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   11.2742(2)
_cell_length_b                   20.1605(4)
_cell_length_c                   12.0927(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 116.6820(10)
_cell_angle_gamma                90.00
_cell_volume                     2455.90(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9991
_cell_measurement_theta_min      2.02
_cell_measurement_theta_max      27.00

_exptl_crystal_description       block
_exptl_crystal_colour            violet
_exptl_crystal_size_max          0.479
_exptl_crystal_size_mid          0.179
_exptl_crystal_size_min          0.062
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1214
_exptl_absorpt_coefficient_mu    1.410
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_absorpt_correction_T_min  0.746
_exptl_absorpt_correction_T_max  0.916

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            27633
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.02
_diffrn_reflns_theta_max         27.00
_reflns_number_total             5162
_reflns_number_gt                4104
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Siemens SMART'
_computing_cell_refinement       'Siemens SMART & SAINT'
_computing_data_reduction        'Siemens XPREP'
_computing_structure_solution    'Siemens SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_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^)+(0.2900P)^2^+1.0000P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5162
_refine_ls_number_parameters     331
_refine_ls_number_restraints     10
_refine_ls_R_factor_ref          0.0945
_refine_ls_R_factor_gt           0.0690
_refine_ls_wR_factor_ref         0.3287
_refine_ls_wR_factor_gt          0.2401
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.002
_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 0.43208(6) 0.06589(3) 0.50584(5) 0.0241(3) Uani 1 1 d . . .
Co2 Co 0.44998(6) -0.07757(3) 0.68493(5) 0.0249(3) Uani 1 1 d . . .
O O 0.4040(3) -0.03457(15) 0.5193(3) 0.0244(7) Uani 1 1 d . . .
O1 O 0.5397(4) 0.08727(16) 0.7000(3) 0.0310(7) Uani 1 1 d . . .
O2 O 0.4704(4) 0.00813(15) 0.7857(3) 0.0346(8) Uani 1 1 d . . .
O3 O 0.5571(4) 0.32266(15) 0.8650(3) 0.0339(8) Uani 1 1 d . . .
O4 O 0.4710(4) 0.33511(16) 0.9969(4) 0.0410(9) Uani 1 1 d . . .
O5 O 0.4005(3) 0.11451(16) 1.1248(3) 0.0321(7) Uani 1 1 d . . .
O6 O 0.1460(5) 0.0409(3) 1.1775(5) 0.0741(16) Uani 1 1 d . . .
O7 O 0.3562(4) 0.06587(16) 1.3019(3) 0.0316(8) Uani 1 1 d . . .
O1W O 0.1413(9) -0.0679(4) -0.6663(9) 0.053(2) Uani 0.50 1 d P . .
H1WB H 0.1729 -0.0811 -0.7116 0.064 Uiso 0.50 1 d PR . .
H1WA H 0.1662 -0.0909 -0.6042 0.064 Uiso 0.50 1 d PR . .
O2W O 0.2308(9) -0.1685(4) -0.7788(10) 0.101(3) Uani 0.75 1 d P . .
H2WA H 0.2071 -0.2068 -0.7784 0.121 Uiso 0.75 1 d PR . .
H2WB H 0.3103 -0.1661 -0.7324 0.121 Uiso 0.75 1 d PR . .
O3W O -0.0622(12) 0.0823(8) -1.0391(10) 0.104(5) Uani 0.50 1 d P . .
H3WA H -0.0364 0.1206 -1.0209 0.124 Uiso 0.50 1 d PR . .
H3WB H -0.0266 0.0665 -1.0792 0.124 Uiso 0.50 1 d PR . .
N1 N 0.2566(4) 0.0943(2) 0.5143(4) 0.0362(10) Uani 1 1 d . A .
N2 N 0.1264(8) 0.1550(4) 0.5642(9) 0.099(2) Uani 1 1 d D . .
N3 N -0.1691(8) 0.3477(4) 0.7090(8) 0.0881(19) Uani 1 1 d D . .
N4 N -0.2851(4) 0.4027(2) 0.7827(5) 0.0373(10) Uani 1 1 d . . .
C1 C 0.4887(5) 0.1156(2) 0.8665(4) 0.0286(9) Uani 1 1 d . . .
C2 C 0.5120(5) 0.1831(2) 0.8608(4) 0.0268(9) Uani 1 1 d . . .
H2A H 0.5399 0.1987 0.8040 0.032 Uiso 1 1 calc R . .
C3 C 0.4933(4) 0.2272(2) 0.9406(4) 0.0272(9) Uani 1 1 d . . .
C4 C 0.4571(5) 0.2026(2) 1.0279(4) 0.0300(9) Uani 1 1 d . . .
H4A H 0.4483 0.2314 1.0838 0.036 Uiso 1 1 calc R . .
C5 C 0.4339(5) 0.1359(2) 1.0328(4) 0.0303(10) Uani 1 1 d . . .
C6 C 0.4483(5) 0.0921(2) 0.9520(4) 0.0302(10) Uani 1 1 d . . .
H6A H 0.4311 0.0472 0.9548 0.036 Uiso 1 1 calc R . .
C7 C 0.5020(5) 0.0669(2) 0.7767(4) 0.0249(9) Uani 1 1 d . . .
C8 C 0.5102(5) 0.3014(2) 0.9326(4) 0.0261(9) Uani 1 1 d . . .
C9 C 0.2793(6) 0.0799(3) 1.0857(5) 0.0474(14) Uani 1 1 d . . .
H9A H 0.2811 0.0400 1.0418 0.057 Uiso 1 1 calc R . .
H9B H 0.2066 0.1075 1.0298 0.057 Uiso 1 1 calc R . .
C10 C 0.2585(5) 0.0617(3) 1.1995(5) 0.0366(11) Uani 1 1 d . . .
C11 C 0.1472(7) 0.0592(4) 0.4954(10) 0.070(2) Uani 1 1 d . . .
H11A H 0.1296 0.0160 0.4656 0.084 Uiso 1 1 calc R A .
C12 C 0.0660(9) 0.0970(4) 0.5268(13) 0.097(4) Uani 1 1 d . A .
H12A H -0.0153 0.0845 0.5227 0.116 Uiso 1 1 calc R . .
C13 C 0.2411(7) 0.1511(3) 0.5556(8) 0.066(2) Uani 1 1 d . A .
H13A H 0.3024 0.1855 0.5770 0.079 Uiso 1 1 calc R . .
C14 C 0.0722(10) 0.2163(5) 0.5893(11) 0.099(2) Uani 0.50 1 d PD A 1
H14A H -0.0198 0.2225 0.5296 0.119 Uiso 0.50 1 calc PR A 1
H14B H 0.1231 0.2546 0.5870 0.119 Uiso 0.50 1 calc PR A 1
C15 C 0.085(10) 0.206(3) 0.717(4) 0.126(11) Uani 0.50 1 d PD A 1
H15A H 0.1772 0.2019 0.7770 0.151 Uiso 0.50 1 calc PR A 1
H15B H 0.0378 0.1661 0.7200 0.151 Uiso 0.50 1 calc PR A 1
C16 C 0.021(2) 0.2686(11) 0.742(5) 0.104(7) Uani 0.50 1 d PD A 1
H16A H 0.0305 0.2639 0.8250 0.125 Uiso 0.50 1 calc PR A 1
H16B H 0.0773 0.3055 0.7439 0.125 Uiso 0.50 1 calc PR A 1
C17 C -0.1183(9) 0.2908(4) 0.6639(9) 0.0881(19) Uani 0.50 1 d PD A 1
H17A H -0.1267 0.3023 0.5828 0.106 Uiso 0.50 1 calc PR A 1
H17B H -0.1763 0.2532 0.6529 0.106 Uiso 0.50 1 calc PR A 1
C14' C 0.0722(10) 0.2163(5) 0.5893(11) 0.099(2) Uani 0.50 1 d PD A 2
H14C H -0.0217 0.2179 0.5326 0.119 Uiso 0.50 1 calc PR A 2
H14D H 0.1138 0.2534 0.5691 0.119 Uiso 0.50 1 calc PR A 2
C15' C 0.087(10) 0.227(3) 0.717(4) 0.126(11) Uani 0.50 1 d PD A 2
H15C H 0.1807 0.2258 0.7744 0.151 Uiso 0.50 1 calc PR A 2
H15D H 0.0444 0.1908 0.7376 0.151 Uiso 0.50 1 calc PR A 2
C16' C 0.0289(19) 0.2929(11) 0.737(5) 0.104(7) Uani 0.50 1 d PD A 2
H16C H 0.0527 0.2985 0.8245 0.125 Uiso 0.50 1 calc PR A 2
H16D H 0.0646 0.3301 0.7110 0.125 Uiso 0.50 1 calc PR A 2
C17' C -0.1183(9) 0.2908(4) 0.6639(9) 0.0881(19) Uani 0.50 1 d PD A 2
H17C H -0.1533 0.2492 0.6773 0.106 Uiso 0.50 1 calc PR A 2
H17D H -0.1438 0.2953 0.5762 0.106 Uiso 0.50 1 calc PR A 2
C18 C -0.1488(9) 0.4133(4) 0.6973(9) 0.075(2) Uani 1 1 d . A .
H18A H -0.0951 0.4313 0.6649 0.090 Uiso 1 1 calc R . .
C19 C -0.2225(7) 0.4477(3) 0.7422(7) 0.0532(16) Uani 1 1 d . A .
H19A H -0.2290 0.4936 0.7448 0.064 Uiso 1 1 calc R . .
C20 C -0.2503(6) 0.3443(3) 0.7616(6) 0.0479(14) Uani 1 1 d . A .
H20A H -0.2790 0.3047 0.7811 0.057 Uiso 1 1 calc R . .
H H 0.343(8) -0.045(4) 0.463(7) 0.057 Uiso 1 1 d . . .

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 0.0393(5) 0.0135(4) 0.0318(5) 0.0022(2) 0.0269(4) 0.0028(2)
Co2 0.0422(5) 0.0142(4) 0.0318(5) -0.0006(2) 0.0287(4) -0.0014(2)
O 0.0343(16) 0.0159(15) 0.0336(16) 0.0002(11) 0.0246(14) 0.0004(11)
O1 0.049(2) 0.0225(15) 0.0358(17) -0.0024(13) 0.0314(15) -0.0054(13)
O2 0.068(2) 0.0137(14) 0.0432(18) -0.0076(13) 0.0434(17) -0.0062(14)
O3 0.058(2) 0.0170(16) 0.0480(19) 0.0011(13) 0.0428(18) 0.0015(13)
O4 0.086(3) 0.0117(15) 0.054(2) -0.0058(14) 0.057(2) -0.0037(15)
O5 0.054(2) 0.0269(17) 0.0288(15) -0.0011(13) 0.0301(15) -0.0069(14)
O6 0.048(3) 0.120(5) 0.065(3) 0.002(3) 0.035(2) -0.016(3)
O7 0.044(2) 0.0280(17) 0.0341(18) 0.0001(13) 0.0279(16) -0.0002(13)
O1W 0.051(5) 0.067(6) 0.051(5) -0.012(4) 0.032(4) -0.022(4)
O2W 0.104(6) 0.075(5) 0.157(9) -0.038(6) 0.089(6) -0.038(5)
O3W 0.053(7) 0.201(18) 0.040(5) 0.003(7) 0.006(5) 0.006(7)
N1 0.038(2) 0.029(2) 0.055(3) 0.0037(19) 0.033(2) 0.0084(16)
N2 0.091(4) 0.087(4) 0.162(6) -0.031(4) 0.094(5) 0.005(3)
N3 0.100(4) 0.076(4) 0.135(5) -0.031(4) 0.094(4) -0.002(3)
N4 0.043(2) 0.029(2) 0.056(3) -0.0073(19) 0.037(2) 0.0014(17)
C1 0.049(3) 0.017(2) 0.029(2) -0.0014(16) 0.0252(19) -0.0001(17)
C2 0.046(2) 0.019(2) 0.0252(19) 0.0024(15) 0.0247(18) 0.0015(17)
C3 0.042(2) 0.0146(19) 0.034(2) -0.0036(16) 0.0251(19) 0.0009(16)
C4 0.049(3) 0.020(2) 0.031(2) -0.0043(17) 0.027(2) -0.0005(17)
C5 0.054(3) 0.021(2) 0.0270(19) 0.0038(17) 0.0277(19) -0.0007(18)
C6 0.056(3) 0.0126(19) 0.034(2) -0.0016(17) 0.031(2) -0.0015(17)
C7 0.038(2) 0.018(2) 0.027(2) -0.0071(15) 0.0228(18) -0.0027(16)
C8 0.044(2) 0.0156(19) 0.0267(18) -0.0024(16) 0.0232(18) -0.0040(16)
C9 0.051(3) 0.062(4) 0.033(3) 0.005(2) 0.022(2) -0.004(3)
C10 0.042(3) 0.039(3) 0.036(2) 0.004(2) 0.023(2) 0.002(2)
C11 0.060(4) 0.053(4) 0.125(7) -0.035(4) 0.066(5) -0.016(3)
C12 0.088(6) 0.055(5) 0.205(12) -0.015(6) 0.117(8) -0.006(4)
C13 0.066(4) 0.043(3) 0.115(6) -0.030(4) 0.065(4) -0.002(3)
C14 0.091(4) 0.087(4) 0.162(6) -0.031(4) 0.094(5) 0.005(3)
C15 0.147(12) 0.12(3) 0.116(9) -0.010(13) 0.067(9) 0.06(3)
C16 0.118(10) 0.051(16) 0.159(12) -0.022(17) 0.075(9) 0.040(10)
C17 0.100(4) 0.076(4) 0.135(5) -0.031(4) 0.094(4) -0.002(3)
C14' 0.091(4) 0.087(4) 0.162(6) -0.031(4) 0.094(5) 0.005(3)
C15' 0.147(12) 0.12(3) 0.116(9) -0.010(13) 0.067(9) 0.06(3)
C16' 0.118(10) 0.051(16) 0.159(12) -0.022(17) 0.075(9) 0.040(10)
C17' 0.100(4) 0.076(4) 0.135(5) -0.031(4) 0.094(4) -0.002(3)
C18 0.083(5) 0.070(5) 0.116(7) 0.010(5) 0.084(6) 0.009(4)
C19 0.065(4) 0.039(3) 0.084(4) 0.007(3) 0.059(4) 0.002(3)
C20 0.051(3) 0.034(3) 0.076(4) -0.005(3) 0.043(3) 0.003(2)

_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 2.057(3) 4_565 ?
Co1 O 2.068(3) . ?
Co1 O 2.101(3) 3_656 ?
Co1 N1 2.105(4) . ?
Co1 O1 2.148(3) . ?
Co1 O7 2.218(4) 1_554 ?
Co2 O 2.024(3) . ?
Co2 O2 2.067(3) . ?
Co2 O3 2.091(3) 2_646 ?
Co2 N4 2.103(4) 2_546 ?
Co2 O7 2.132(4) 3_657 ?
Co2 O5 2.282(3) 3_657 ?
O Co1 2.101(3) 3_656 ?
O H 0.75(8) . ?
O1 C7 1.250(5) . ?
O2 C7 1.256(5) . ?
O3 C8 1.232(5) . ?
O3 Co2 2.091(3) 2_656 ?
O4 C8 1.252(5) . ?
O4 Co1 2.057(3) 4_566 ?
O5 C5 1.394(5) . ?
O5 C9 1.413(7) . ?
O5 Co2 2.282(3) 3_657 ?
O6 C10 1.247(7) . ?
O7 C10 1.236(6) . ?
O7 Co2 2.132(4) 3_657 ?
O7 Co1 2.218(4) 1_556 ?
O1W H1WB 0.8207 . ?
O1W H1WA 0.8162 . ?
O2W H2WA 0.8172 . ?
O2W H2WB 0.8173 . ?
O3W H3WA 0.8192 . ?
O3W H3WB 0.8194 . ?
N1 C13 1.292(7) . ?
N1 C11 1.350(8) . ?
N2 C12 1.326(12) . ?
N2 C13 1.346(8) . ?
N2 C14 1.470(9) . ?
N3 C20 1.331(8) . ?
N3 C18 1.359(11) . ?
N3 C17 1.492(8) . ?
N4 C20 1.302(7) . ?
N4 C19 1.368(7) . ?
N4 Co2 2.103(4) 2_556 ?
C1 C6 1.387(6) . ?
C1 C2 1.393(6) . ?
C1 C7 1.520(5) . ?
C2 C3 1.397(6) . ?
C2 H2A 0.9300 . ?
C3 C4 1.384(6) . ?
C3 C8 1.516(6) . ?
C4 C5 1.376(6) . ?
C4 H4A 0.9300 . ?
C5 C6 1.380(6) . ?
C6 H6A 0.9300 . ?
C9 C10 1.541(7) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C11 C12 1.369(9) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C14 C15 1.499(19) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.550(18) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.492(18) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C15' C16' 1.544(18) . ?
C15' H15C 0.9700 . ?
C15' H15D 0.9700 . ?
C16' H16C 0.9700 . ?
C16' H16D 0.9700 . ?
C18 C19 1.369(9) . ?
C18 H18A 0.9300 . ?
C19 H19A 0.9300 . ?
C20 H20A 0.9300 . ?

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 O 176.87(15) 4_565 . ?
O4 Co1 O 93.52(13) 4_565 3_656 ?
O Co1 O 83.86(12) . 3_656 ?
O4 Co1 N1 88.06(16) 4_565 . ?
O Co1 N1 94.70(15) . . ?
O Co1 N1 174.72(16) 3_656 . ?
O4 Co1 O1 80.42(14) 4_565 . ?
O Co1 O1 98.15(12) . . ?
O Co1 O1 96.70(13) 3_656 . ?
N1 Co1 O1 88.53(16) . . ?
O4 Co1 O7 85.79(13) 4_565 1_554 ?
O Co1 O7 95.23(12) . 1_554 ?
O Co1 O7 76.35(13) 3_656 1_554 ?
N1 Co1 O7 98.76(16) . 1_554 ?
O1 Co1 O7 164.19(12) . 1_554 ?
O Co2 O2 97.84(13) . . ?
O Co2 O3 99.58(13) . 2_646 ?
O2 Co2 O3 162.58(14) . 2_646 ?
O Co2 N4 114.20(16) . 2_546 ?
O2 Co2 N4 85.54(16) . 2_546 ?
O3 Co2 N4 87.13(15) 2_646 2_546 ?
O Co2 O7 79.94(13) . 3_657 ?
O2 Co2 O7 91.39(13) . 3_657 ?
O3 Co2 O7 91.88(13) 2_646 3_657 ?
N4 Co2 O7 165.80(17) 2_546 3_657 ?
O Co2 O5 151.93(12) . 3_657 ?
O2 Co2 O5 80.92(13) . 3_657 ?
O3 Co2 O5 83.83(13) 2_646 3_657 ?
N4 Co2 O5 93.74(15) 2_546 3_657 ?
O7 Co2 O5 72.08(13) 3_657 3_657 ?
Co2 O Co1 121.14(16) . . ?
Co2 O Co1 99.39(14) . 3_656 ?
Co1 O Co1 96.14(12) . 3_656 ?
Co2 O H 120(6) . . ?
Co1 O H 108(6) . . ?
Co1 O H 107(6) 3_656 . ?
C7 O1 Co1 122.1(3) . . ?
C7 O2 Co2 134.3(3) . . ?
C8 O3 Co2 123.6(3) . 2_656 ?
C8 O4 Co1 134.6(3) . 4_566 ?
C5 O5 C9 116.9(4) . . ?
C5 O5 Co2 124.3(3) . 3_657 ?
C9 O5 Co2 110.0(3) . 3_657 ?
C10 O7 Co2 120.3(3) . 3_657 ?
C10 O7 Co1 147.1(3) . 1_556 ?
Co2 O7 Co1 92.65(14) 3_657 1_556 ?
H1WB O1W H1WA 110.9 . . ?
H2WA O2W H2WB 108.3 . . ?
H3WA O3W H3WB 108.4 . . ?
C13 N1 C11 104.9(5) . . ?
C13 N1 Co1 123.6(4) . . ?
C11 N1 Co1 131.1(4) . . ?
C12 N2 C13 106.7(6) . . ?
C12 N2 C14 127.9(7) . . ?
C13 N2 C14 124.6(8) . . ?
C20 N3 C18 106.6(6) . . ?
C20 N3 C17 126.4(7) . . ?
C18 N3 C17 126.9(7) . . ?
C20 N4 C19 106.4(4) . . ?
C20 N4 Co2 125.2(4) . 2_556 ?
C19 N4 Co2 125.6(4) . 2_556 ?
C6 C1 C2 120.1(4) . . ?
C6 C1 C7 118.9(4) . . ?
C2 C1 C7 121.0(4) . . ?
C1 C2 C3 119.9(4) . . ?
C1 C2 H2A 120.0 . . ?
C3 C2 H2A 120.0 . . ?
C4 C3 C2 119.1(4) . . ?
C4 C3 C8 119.4(4) . . ?
C2 C3 C8 121.5(4) . . ?
C5 C4 C3 120.7(4) . . ?
C5 C4 H4A 119.6 . . ?
C3 C4 H4A 119.6 . . ?
C4 C5 C6 120.6(4) . . ?
C4 C5 O5 117.5(4) . . ?
C6 C5 O5 121.9(4) . . ?
C5 C6 C1 119.5(4) . . ?
C5 C6 H6A 120.2 . . ?
C1 C6 H6A 120.2 . . ?
O1 C7 O2 125.3(4) . . ?
O1 C7 C1 119.5(4) . . ?
O2 C7 C1 115.2(4) . . ?
O3 C8 O4 126.8(4) . . ?
O3 C8 C3 119.2(4) . . ?
O4 C8 C3 113.9(4) . . ?
O5 C9 C10 109.3(5) . . ?
O5 C9 H9A 109.8 . . ?
C10 C9 H9A 109.8 . . ?
O5 C9 H9B 109.8 . . ?
C10 C9 H9B 109.8 . . ?
H9A C9 H9B 108.3 . . ?
O7 C10 O6 126.9(5) . . ?
O7 C10 C9 117.0(5) . . ?
O6 C10 C9 116.0(5) . . ?
N1 C11 C12 109.7(6) . . ?
N1 C11 H11A 125.2 . . ?
C12 C11 H11A 125.2 . . ?
N2 C12 C11 106.2(6) . . ?
N2 C12 H12A 126.9 . . ?
C11 C12 H12A 126.9 . . ?
N1 C13 N2 112.5(6) . . ?
N1 C13 H13A 123.7 . . ?
N2 C13 H13A 123.7 . . ?
N2 C14 C15 103.7(13) . . ?
N2 C14 H14A 111.0 . . ?
C15 C14 H14A 111.0 . . ?
N2 C14 H14B 111.0 . . ?
C15 C14 H14B 111.0 . . ?
H14A C14 H14B 109.0 . . ?
C14 C15 C16 104(3) . . ?
C14 C15 H15A 110.9 . . ?
C16 C15 H15A 110.9 . . ?
C14 C15 H15B 110.9 . . ?
C16 C15 H15B 110.9 . . ?
H15A C15 H15B 108.9 . . ?
C17 C16 C15 125(4) . . ?
C17 C16 H16A 106.1 . . ?
C15 C16 H16A 106.1 . . ?
C17 C16 H16B 106.1 . . ?
C15 C16 H16B 106.1 . . ?
H16A C16 H16B 106.3 . . ?
N3 C17 C16 117.9(15) . . ?
N3 C17 H17A 107.8 . . ?
C16 C17 H17A 107.8 . . ?
N3 C17 H17B 107.8 . . ?
C16 C17 H17B 107.8 . . ?
H17A C17 H17B 107.2 . . ?
C16' C15' H15C 108.4 . . ?
C16' C15' H15D 108.4 . . ?
H15C C15' H15D 107.4 . . ?
C15' C16' H16C 110.0 . . ?
C15' C16' H16D 110.0 . . ?
H16C C16' H16D 108.4 . . ?
N3 C18 C19 106.9(6) . . ?
N3 C18 H18A 126.5 . . ?
C19 C18 H18A 126.5 . . ?
N4 C19 C18 107.9(6) . . ?
N4 C19 H19A 126.0 . . ?
C18 C19 H19A 126.0 . . ?
N4 C20 N3 112.2(6) . . ?
N4 C20 H20A 123.9 . . ?
N3 C20 H20A 123.9 . . ?

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 Co2 O Co1 13.79(19) . . . . ?
O3 Co2 O Co1 -166.45(17) 2_646 . . . ?
N4 Co2 O Co1 102.4(2) 2_546 . . . ?
O7 Co2 O Co1 -76.23(18) 3_657 . . . ?
O5 Co2 O Co1 -71.6(3) 3_657 . . . ?
O2 Co2 O Co1 116.89(14) . . . 3_656 ?
O3 Co2 O Co1 -63.35(15) 2_646 . . 3_656 ?
N4 Co2 O Co1 -154.50(15) 2_546 . . 3_656 ?
O7 Co2 O Co1 26.86(13) 3_657 . . 3_656 ?
O5 Co2 O Co1 31.5(3) 3_657 . . 3_656 ?
O4 Co1 O Co2 72(2) 4_565 . . . ?
O Co1 O Co2 104.9(2) 3_656 . . . ?
N1 Co1 O Co2 -80.2(2) . . . . ?
O1 Co1 O Co2 8.96(19) . . . . ?
O7 Co1 O Co2 -179.49(17) 1_554 . . . ?
O4 Co1 O Co1 -33(2) 4_565 . . 3_656 ?
O Co1 O Co1 0.0 3_656 . . 3_656 ?
N1 Co1 O Co1 174.89(16) . . . 3_656 ?
O1 Co1 O Co1 -95.92(13) . . . 3_656 ?
O7 Co1 O Co1 75.63(14) 1_554 . . 3_656 ?
O4 Co1 O1 C7 135.7(4) 4_565 . . . ?
O Co1 O1 C7 -47.1(4) . . . . ?
O Co1 O1 C7 -131.9(3) 3_656 . . . ?
N1 Co1 O1 C7 47.4(4) . . . . ?
O7 Co1 O1 C7 165.3(4) 1_554 . . . ?
O Co2 O2 C7 -27.6(5) . . . . ?
O3 Co2 O2 C7 153.2(5) 2_646 . . . ?
N4 Co2 O2 C7 -141.4(5) 2_546 . . . ?
O7 Co2 O2 C7 52.5(5) 3_657 . . . ?
O5 Co2 O2 C7 124.1(5) 3_657 . . . ?
O4 Co1 N1 C13 -25.5(6) 4_565 . . . ?
O Co1 N1 C13 153.0(6) . . . . ?
O Co1 N1 C13 -133.0(15) 3_656 . . . ?
O1 Co1 N1 C13 55.0(6) . . . . ?
O7 Co1 N1 C13 -110.9(6) 1_554 . . . ?
O4 Co1 N1 C11 163.4(7) 4_565 . . . ?
O Co1 N1 C11 -18.0(7) . . . . ?
O Co1 N1 C11 55.9(19) 3_656 . . . ?
O1 Co1 N1 C11 -116.1(7) . . . . ?
O7 Co1 N1 C11 78.0(7) 1_554 . . . ?
C6 C1 C2 C3 -0.7(7) . . . . ?
C7 C1 C2 C3 177.1(4) . . . . ?
C1 C2 C3 C4 2.7(7) . . . . ?
C1 C2 C3 C8 -176.5(4) . . . . ?
C2 C3 C4 C5 -2.9(7) . . . . ?
C8 C3 C4 C5 176.4(5) . . . . ?
C3 C4 C5 C6 1.0(8) . . . . ?
C3 C4 C5 O5 178.7(4) . . . . ?
C9 O5 C5 C4 123.1(5) . . . . ?
Co2 O5 C5 C4 -92.6(5) 3_657 . . . ?
C9 O5 C5 C6 -59.2(7) . . . . ?
Co2 O5 C5 C6 85.1(5) 3_657 . . . ?
C4 C5 C6 C1 1.1(8) . . . . ?
O5 C5 C6 C1 -176.5(4) . . . . ?
C2 C1 C6 C5 -1.2(8) . . . . ?
C7 C1 C6 C5 -179.0(4) . . . . ?
Co1 O1 C7 O2 50.0(6) . . . . ?
Co1 O1 C7 C1 -128.6(4) . . . . ?
Co2 O2 C7 O1 -5.1(8) . . . . ?
Co2 O2 C7 C1 173.5(3) . . . . ?
C6 C1 C7 O1 -179.2(5) . . . . ?
C2 C1 C7 O1 3.0(7) . . . . ?
C6 C1 C7 O2 2.1(7) . . . . ?
C2 C1 C7 O2 -175.7(4) . . . . ?
Co2 O3 C8 O4 -12.1(7) 2_656 . . . ?
Co2 O3 C8 C3 166.7(3) 2_656 . . . ?
Co1 O4 C8 O3 12.3(8) 4_566 . . . ?
Co1 O4 C8 C3 -166.5(3) 4_566 . . . ?
C4 C3 C8 O3 171.7(4) . . . . ?
C2 C3 C8 O3 -9.1(7) . . . . ?
C4 C3 C8 O4 -9.4(7) . . . . ?
C2 C3 C8 O4 169.8(4) . . . . ?
C5 O5 C9 C10 -178.9(4) . . . . ?
Co2 O5 C9 C10 32.0(5) 3_657 . . . ?
Co2 O7 C10 O6 163.3(5) 3_657 . . . ?
Co1 O7 C10 O6 -15.8(11) 1_556 . . . ?
Co2 O7 C10 C9 -12.6(6) 3_657 . . . ?
Co1 O7 C10 C9 168.4(4) 1_556 . . . ?
O5 C9 C10 O7 -15.1(7) . . . . ?
O5 C9 C10 O6 168.6(5) . . . . ?
C13 N1 C11 C12 0.0(11) . . . . ?
Co1 N1 C11 C12 172.3(7) . . . . ?
C13 N2 C12 C11 -0.3(14) . . . . ?
C14 N2 C12 C11 169.5(11) . . . . ?
N1 C11 C12 N2 0.2(14) . . . . ?
C11 N1 C13 N2 -0.2(10) . . . . ?
Co1 N1 C13 N2 -173.3(6) . . . . ?
C12 N2 C13 N1 0.4(13) . . . . ?
C14 N2 C13 N1 -169.9(9) . . . . ?
C12 N2 C14 C15 81(5) . . . . ?
C13 N2 C14 C15 -111(5) . . . . ?
N2 C14 C15 C16 -177(5) . . . . ?
C14 C15 C16 C17 58(9) . . . . ?
C20 N3 C17 C16 -103(3) . . . . ?
C18 N3 C17 C16 82(3) . . . . ?
C15 C16 C17 N3 173(4) . . . . ?
C20 N3 C18 C19 -1.2(11) . . . . ?
C17 N3 C18 C19 174.9(9) . . . . ?
C20 N4 C19 C18 -0.4(9) . . . . ?
Co2 N4 C19 C18 -162.0(6) 2_556 . . . ?
N3 C18 C19 N4 1.0(11) . . . . ?
C19 N4 C20 N3 -0.3(8) . . . . ?
Co2 N4 C20 N3 161.4(5) 2_556 . . . ?
C18 N3 C20 N4 1.0(10) . . . . ?
C17 N3 C20 N4 -175.1(8) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2W H2WB O1 0.82 2.22 2.841(8) 132.6 3_655
O H O1W 0.75(8) 2.16(8) 2.879(10) 163(8) 1_556

_diffrn_measured_fraction_theta_max 0.961
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.961
_refine_diff_density_max         1.539
_refine_diff_density_min         -1.396
_refine_diff_density_rms         0.225

_publ_section_references         
;
Sheldrick G.M.(1996), SADABS, Absorption Correction Program, University of
Goeltingen, German
Siemens(1994), SAINT Software Reference Manual, Siemens Energy &
Automation Inc., Madison, Wisconsin, USA
Siemens(1996), SMART Software Reference Manual, Siemens Energy &
Automation Inc., Madison, Wisconsin, USA
Siemens(1994), SHELXTL^TM^ Version 5 Reference Manual, Siemens Energy &
Automation Inc., Madison, Wisconsin, USA
;