# Supplementary Material (ESI) for New Journal of Chemistry
# This journal is © The Royal Society of Chemistry and 
# The Centre National de la Recherche Scientifique, 2005


data_global
_journal_name_full               'New J.Chem.(Nouv.J.Chim.)'

_journal_coden_Cambridge         0440

_publ_contact_author_name        'Dr Jian Zhang'
_publ_contact_author_address     
;
State Key Laboratory of Structural Chemistry
Fujian Inst of Res on the Struct of Matter
Fuzhou
Fujian
350002
CHINA
;

_publ_contact_author_email       ZHJ@FJIRSM.AC.CN

_publ_section_title              
;
A novel 3-D open framework generated by unusual 2-D
pillared bilayer motif
;

_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
;
loop_
_publ_author_name
'Jian Zhang'
'Jian-Kai Cheng'
'Yao Kang'
'Zhao-Ji Li'
'Ye-Yan Qin'
;
Yuan-Gen Yao
;

data_a
_database_code_depnum_ccdc_archive 'CCDC 251533'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H20 Co2 N2 O14'
_chemical_formula_weight         642.25

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'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   7.3627(14)
_cell_length_b                   12.330(3)
_cell_length_c                   13.929(2)
_cell_angle_alpha                83.439(8)
_cell_angle_beta                 81.485(7)
_cell_angle_gamma                72.674(9)
_cell_volume                     1190.6(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1918
_cell_measurement_theta_min      3.0677
_cell_measurement_theta_max      25.0264

_exptl_crystal_description       Prism
_exptl_crystal_colour            Red
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.1000
_exptl_crystal_size_min          0.0700
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.792
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             652
_exptl_absorpt_coefficient_mu    1.473
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8473

_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'
_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            7636
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_av_sigmaI/netI    0.0790
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.07
_diffrn_reflns_theta_max         25.03
_reflns_number_total             4179
_reflns_number_gt                3098
_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^)+(0.0351P)^2^+7.5026P] 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         4179
_refine_ls_number_parameters     385
_refine_ls_number_restraints     8
_refine_ls_R_factor_ref          0.1041
_refine_ls_R_factor_gt           0.0739
_refine_ls_wR_factor_ref         0.1543
_refine_ls_wR_factor_gt          0.1381
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.084
_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
Co1 Co 0.54478(15) 0.21010(11) 0.04031(7) 0.0436(4) Uani 1 1 d . . .
Co2 Co 0.08419(12) 0.06372(7) 0.24816(6) 0.0165(2) Uani 1 1 d . . .
O1 O 0.2371(6) 0.1709(4) 0.2811(3) 0.0214(10) Uani 1 1 d . . .
O1W O 0.5859(10) 0.0259(7) 0.0780(7) 0.106(4) Uani 1 1 d D . .
H1WA H 0.5405 0.0001 0.0386 0.159 Uiso 1 1 calc RD . .
H1WB H 0.689(11) 0.031(14) 0.049(5) 0.159 Uiso 1 1 d D . .
O1' O -0.1085(7) 0.7088(5) 0.0589(3) 0.0422(15) Uani 1 1 d . . .
O2 O 0.2941(8) 0.2449(4) 0.1322(3) 0.0341(13) Uani 1 1 d . . .
O2W O 0.8083(9) 0.1561(10) -0.0473(6) 0.130(5) Uani 1 1 d D . .
H2WA H 0.7927 0.1745 -0.1046 0.196 Uiso 1 1 calc RD . .
H2WB H 0.86(2) 0.201(10) -0.034(5) 0.196 Uiso 1 1 d D . .
O2' O -0.4238(7) 0.7866(5) 0.0815(4) 0.0467(16) Uani 1 1 d . . .
O3W O -0.0879(7) -0.0429(4) 0.2291(3) 0.0284(11) Uani 1 1 d D . .
H3WA H -0.1854 -0.0284 0.2681 0.043 Uiso 1 1 calc RD . .
H3WB H -0.124(6) -0.044(7) 0.1768(16) 0.043 Uiso 1 1 d D . .
O3 O 0.6951(8) 0.1905(5) 0.1555(4) 0.0521(17) Uani 1 1 d . . .
O3' O -0.7452(7) 0.7773(4) 0.2414(4) 0.0343(13) Uani 1 1 d . . .
O4W O 0.1065(6) 0.0972(4) 0.0931(3) 0.0220(10) Uani 1 1 d D . .
H4WA H 0.1639 0.1453 0.0769 0.033 Uiso 1 1 calc RD . .
H4WB H -0.001(4) 0.127(4) 0.076(5) 0.033 Uiso 1 1 d D . .
O4 O 0.8502(6) 0.2027(4) 0.2729(3) 0.0264(11) Uani 1 1 d . . .
O4' O -0.6596(6) 0.9370(4) 0.2371(3) 0.0246(11) Uani 1 1 d . . .
O5 O 0.1102(7) 0.6240(4) 0.4828(3) 0.0306(12) Uani 1 1 d . . .
O5W' O -0.4071(15) 0.0117(11) 0.3601(11) 0.056(4) Uani 0.50 1 d P . .
O5W O -0.4925(18) 0.0494(11) 0.4353(11) 0.062(4) Uani 0.50 1 d P . .
N1 N 0.5194(9) 0.3835(7) 0.0171(5) 0.0458(19) Uani 1 1 d . . .
N2 N 0.0397(8) 0.0220(5) 0.4006(4) 0.0221(12) Uani 1 1 d . . .
C1 C 0.2395(9) 0.5012(5) 0.3565(4) 0.0167(13) Uani 1 1 d . . .
C1' C -0.0955(9) 0.6488(5) 0.3609(5) 0.0194(14) Uani 1 1 d . . .
C2 C 0.2023(9) 0.4205(5) 0.3078(4) 0.0171(13) Uani 1 1 d . . .
H2A H 0.0758 0.4256 0.3018 0.021 Uiso 1 1 calc R . .
C2' C -0.0989(9) 0.6617(5) 0.2615(5) 0.0197(14) Uani 1 1 d . . .
H2'A H 0.0115 0.6296 0.2206 0.024 Uiso 1 1 calc R . .
C3 C 0.3477(9) 0.3316(5) 0.2671(4) 0.0155(13) Uani 1 1 d . . .
C3' C -0.2676(9) 0.7229(5) 0.2213(5) 0.0176(13) Uani 1 1 d . . .
C4 C 0.5388(8) 0.3262(5) 0.2740(4) 0.0160(13) Uani 1 1 d . . .
C4' C -0.4342(9) 0.7650(5) 0.2823(5) 0.0188(14) Uani 1 1 d . . .
C5 C 0.5769(9) 0.4048(6) 0.3251(5) 0.0241(15) Uani 1 1 d . . .
H5A H 0.7031 0.3988 0.3325 0.029 Uiso 1 1 calc R . .
C5' C -0.4315(9) 0.7509(6) 0.3836(5) 0.0276(16) Uani 1 1 d . . .
H5'A H -0.5432 0.7793 0.4249 0.033 Uiso 1 1 calc R . .
C6 C 0.4305(9) 0.4922(5) 0.3656(5) 0.0216(15) Uani 1 1 d . . .
H6A H 0.4588 0.5452 0.3989 0.026 Uiso 1 1 calc R . .
C6' C -0.2621(9) 0.6947(6) 0.4220(5) 0.0267(16) Uani 1 1 d . . .
H6'A H -0.2597 0.6875 0.4890 0.032 Uiso 1 1 calc R . .
C7 C 0.2930(9) 0.2412(5) 0.2237(4) 0.0161(13) Uani 1 1 d . . .
C7' C -0.2629(10) 0.7392(6) 0.1114(5) 0.0292(17) Uani 1 1 d . . .
C8 C 0.7052(9) 0.2335(6) 0.2309(4) 0.0202(14) Uani 1 1 d . . .
C8' C -0.6275(9) 0.8293(6) 0.2488(5) 0.0241(15) Uani 1 1 d . . .
C9 C 0.0871(9) 0.5937(5) 0.4064(5) 0.0207(14) Uani 1 1 d . . .
C10 C 0.6698(12) 0.4263(9) 0.0072(7) 0.053(3) Uani 1 1 d . . .
H10A H 0.793(13) 0.375(8) 0.020(6) 0.064 Uiso 1 1 d . . .
C11 C 0.3507(12) 0.4577(9) 0.0109(7) 0.050(3) Uani 1 1 d . . .
H11A H 0.249(13) 0.432(8) 0.020(6) 0.061 Uiso 1 1 d . . .
C12 C 0.0006(9) 0.1050(6) 0.4618(5) 0.0225(15) Uani 1 1 d . . .
H12A H -0.006(9) 0.185(6) 0.441(5) 0.027 Uiso 1 1 d . . .
C13 C 0.0374(9) -0.0828(6) 0.4399(5) 0.0209(15) Uani 1 1 d . . .
H13A H 0.069(10) -0.133(6) 0.400(5) 0.025 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 0.0239(6) 0.0708(9) 0.0269(6) -0.0229(6) -0.0128(5) 0.0124(5)
Co2 0.0167(5) 0.0129(5) 0.0187(5) -0.0042(3) -0.0031(3) -0.0007(4)
O1 0.033(3) 0.020(2) 0.014(2) -0.0002(19) 0.0009(19) -0.013(2)
O1W 0.068(5) 0.060(5) 0.201(10) -0.085(6) -0.058(6) 0.014(4)
O1' 0.020(3) 0.077(4) 0.018(3) -0.008(3) 0.003(2) 0.003(3)
O2 0.059(4) 0.040(3) 0.017(2) 0.004(2) -0.006(2) -0.036(3)
O2W 0.021(4) 0.270(13) 0.095(6) -0.127(8) -0.013(4) 0.011(5)
O2' 0.026(3) 0.081(5) 0.021(3) -0.017(3) -0.013(2) 0.012(3)
O3W 0.028(3) 0.029(3) 0.031(3) -0.007(2) -0.005(2) -0.010(2)
O3 0.047(3) 0.049(4) 0.050(4) -0.032(3) -0.038(3) 0.028(3)
O3' 0.019(3) 0.023(3) 0.063(4) -0.008(2) -0.008(2) -0.006(2)
O4W 0.025(3) 0.018(2) 0.021(2) -0.0006(19) -0.008(2) -0.003(2)
O4 0.024(3) 0.023(3) 0.029(3) -0.011(2) -0.010(2) 0.005(2)
O4' 0.020(2) 0.019(3) 0.031(3) -0.005(2) -0.008(2) 0.004(2)
O5 0.028(3) 0.034(3) 0.026(3) -0.016(2) -0.012(2) 0.005(2)
O5W' 0.017(6) 0.048(8) 0.095(11) 0.018(7) -0.007(6) -0.003(5)
O5W 0.040(7) 0.048(8) 0.100(11) -0.036(8) -0.019(8) 0.000(6)
N1 0.026(4) 0.077(5) 0.038(4) 0.025(4) -0.016(3) -0.026(4)
N2 0.024(3) 0.021(3) 0.020(3) -0.002(2) 0.001(2) -0.005(2)
C1 0.021(3) 0.010(3) 0.017(3) 0.005(2) -0.006(3) -0.003(3)
C1' 0.021(3) 0.014(3) 0.019(3) 0.003(3) -0.005(3) 0.001(3)
C2 0.011(3) 0.020(3) 0.019(3) 0.003(3) -0.004(3) -0.002(3)
C2' 0.015(3) 0.019(3) 0.026(4) -0.003(3) -0.008(3) -0.001(3)
C3 0.017(3) 0.009(3) 0.019(3) 0.003(2) -0.007(3) -0.002(3)
C3' 0.017(3) 0.014(3) 0.022(3) -0.003(3) -0.001(3) -0.004(3)
C4 0.011(3) 0.012(3) 0.022(3) 0.000(3) -0.005(3) 0.002(2)
C4' 0.016(3) 0.014(3) 0.025(4) 0.001(3) -0.003(3) -0.003(3)
C5 0.015(3) 0.022(4) 0.034(4) -0.009(3) -0.005(3) 0.001(3)
C5' 0.019(4) 0.033(4) 0.022(4) -0.003(3) 0.003(3) 0.004(3)
C6 0.024(4) 0.017(3) 0.025(4) 0.000(3) -0.010(3) -0.005(3)
C6' 0.025(4) 0.030(4) 0.018(3) 0.000(3) -0.002(3) 0.002(3)
C7 0.016(3) 0.011(3) 0.018(3) -0.001(3) -0.005(3) 0.001(3)
C7' 0.023(4) 0.040(5) 0.023(4) -0.008(3) -0.009(3) -0.001(3)
C8 0.020(4) 0.021(4) 0.017(3) -0.009(3) -0.005(3) 0.001(3)
C8' 0.020(4) 0.022(4) 0.025(4) -0.009(3) 0.004(3) 0.001(3)
C9 0.019(3) 0.018(4) 0.024(4) 0.001(3) -0.008(3) -0.002(3)
C10 0.031(5) 0.070(7) 0.053(6) 0.035(5) -0.014(4) -0.016(5)
C11 0.022(4) 0.083(8) 0.049(5) 0.018(5) -0.006(4) -0.026(5)
C12 0.024(4) 0.018(4) 0.027(4) -0.007(3) 0.006(3) -0.011(3)
C13 0.025(4) 0.016(4) 0.024(4) -0.010(3) 0.003(3) -0.007(3)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O2' 2.021(5) 2_565 ?
Co1 O3 2.034(5) . ?
Co1 O2 2.045(5) . ?
Co1 N1 2.081(8) . ?
Co1 O2W 2.100(7) . ?
Co1 O1W 2.211(9) . ?
Co2 O4 2.055(4) 1_455 ?
Co2 O4' 2.058(4) 1_645 ?
Co2 O1 2.098(4) . ?
Co2 N2 2.127(5) . ?
Co2 O3W 2.139(5) . ?
Co2 O4W 2.143(4) . ?
O1 C7 1.232(7) . ?
O1W H1WA 0.8200 . ?
O1W H1WB 0.82(9) . ?
O1' C7' 1.236(8) . ?
O2 C7 1.269(7) . ?
O2W H2WA 0.8200 . ?
O2W H2WB 0.81(14) . ?
O2' C7' 1.263(8) . ?
O2' Co1 2.021(5) 2_565 ?
O3W H3WA 0.8200 . ?
O3W H3WB 0.816(19) . ?
O3 C8 1.251(8) . ?
O3' C8' 1.242(8) . ?
O4W H4WA 0.8200 . ?
O4W H4WB 0.83(4) . ?
O4 C8 1.232(7) . ?
O4 Co2 2.055(4) 1_655 ?
O4' C8' 1.273(8) . ?
O4' Co2 2.058(4) 1_465 ?
O5 C9 1.218(7) . ?
O5W' O5W 1.205(17) . ?
N1 C11 1.314(11) . ?
N1 C10 1.345(10) . ?
N2 C12 1.344(8) . ?
N2 C13 1.348(8) . ?
C1 C2 1.378(8) . ?
C1 C6 1.401(9) . ?
C1 C9 1.493(9) . ?
C1' C2' 1.379(9) . ?
C1' C6' 1.391(9) . ?
C1' C9 1.510(9) . ?
C2 C3 1.389(8) . ?
C2 H2A 0.9300 . ?
C2' C3' 1.405(9) . ?
C2' H2'A 0.9300 . ?
C3 C4 1.406(8) . ?
C3 C7 1.505(8) . ?
C3' C4' 1.382(9) . ?
C3' C7' 1.519(9) . ?
C4 C5 1.379(9) . ?
C4 C8 1.508(8) . ?
C4' C5' 1.404(9) . ?
C4' C8' 1.521(9) . ?
C5 C6 1.381(9) . ?
C5 H5A 0.9300 . ?
C5' C6' 1.386(9) . ?
C5' H5'A 0.9300 . ?
C6 H6A 0.9300 . ?
C6' H6'A 0.9300 . ?
C10 C11 1.390(13) 2_665 ?
C10 H10A 0.97(9) . ?
C11 C10 1.390(13) 2_665 ?
C11 H11A 0.89(9) . ?
C12 C13 1.370(9) 2_556 ?
C12 H12A 0.98(7) . ?
C13 C12 1.370(9) 2_556 ?
C13 H13A 0.84(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2' Co1 O3 172.6(2) 2_565 . ?
O2' Co1 O2 95.9(2) 2_565 . ?
O3 Co1 O2 90.1(2) . . ?
O2' Co1 N1 91.3(3) 2_565 . ?
O3 Co1 N1 93.0(2) . . ?
O2 Co1 N1 90.0(2) . . ?
O2' Co1 O2W 85.8(2) 2_565 . ?
O3 Co1 O2W 87.8(3) . . ?
O2 Co1 O2W 173.8(4) . . ?
N1 Co1 O2W 95.9(4) . . ?
O2' Co1 O1W 94.5(3) 2_565 . ?
O3 Co1 O1W 81.2(3) . . ?
O2 Co1 O1W 89.6(3) . . ?
N1 Co1 O1W 174.2(3) . . ?
O2W Co1 O1W 84.3(4) . . ?
O4 Co2 O4' 170.49(18) 1_455 1_645 ?
O4 Co2 O1 83.85(18) 1_455 . ?
O4' Co2 O1 87.29(18) 1_645 . ?
O4 Co2 N2 85.4(2) 1_455 . ?
O4' Co2 N2 90.6(2) 1_645 . ?
O1 Co2 N2 86.79(18) . . ?
O4 Co2 O3W 93.06(18) 1_455 . ?
O4' Co2 O3W 95.45(18) 1_645 . ?
O1 Co2 O3W 174.11(18) . . ?
N2 Co2 O3W 88.0(2) . . ?
O4 Co2 O4W 93.85(18) 1_455 . ?
O4' Co2 O4W 90.97(18) 1_645 . ?
O1 Co2 O4W 99.11(17) . . ?
N2 Co2 O4W 173.95(19) . . ?
O3W Co2 O4W 86.08(18) . . ?
C7 O1 Co2 125.9(4) . . ?
Co1 O1W H1WA 109.5 . . ?
Co1 O1W H1WB 74(10) . . ?
H1WA O1W H1WB 104.1 . . ?
C7 O2 Co1 121.5(4) . . ?
Co1 O2W H2WA 109.5 . . ?
Co1 O2W H2WB 100(10) . . ?
H2WA O2W H2WB 103.5 . . ?
C7' O2' Co1 136.5(5) . 2_565 ?
Co2 O3W H3WA 109.5 . . ?
Co2 O3W H3WB 122(5) . . ?
H3WA O3W H3WB 105.5 . . ?
C8 O3 Co1 144.4(5) . . ?
Co2 O4W H4WA 109.5 . . ?
Co2 O4W H4WB 110(5) . . ?
H4WA O4W H4WB 104.1 . . ?
C8 O4 Co2 127.6(4) . 1_655 ?
C8' O4' Co2 129.7(4) . 1_465 ?
C11 N1 C10 116.3(8) . . ?
C11 N1 Co1 120.3(6) . . ?
C10 N1 Co1 123.4(6) . . ?
C12 N2 C13 117.3(6) . . ?
C12 N2 Co2 119.1(4) . . ?
C13 N2 Co2 123.5(4) . . ?
C2 C1 C6 118.5(6) . . ?
C2 C1 C9 123.7(6) . . ?
C6 C1 C9 117.7(6) . . ?
C2' C1' C6' 119.5(6) . . ?
C2' C1' C9 122.2(6) . . ?
C6' C1' C9 118.1(6) . . ?
C1 C2 C3 122.1(6) . . ?
C1 C2 H2A 118.9 . . ?
C3 C2 H2A 118.9 . . ?
C1' C2' C3' 120.7(6) . . ?
C1' C2' H2'A 119.7 . . ?
C3' C2' H2'A 119.7 . . ?
C2 C3 C4 118.6(5) . . ?
C2 C3 C7 118.4(5) . . ?
C4 C3 C7 122.9(5) . . ?
C4' C3' C2' 119.6(6) . . ?
C4' C3' C7' 121.5(6) . . ?
C2' C3' C7' 119.0(6) . . ?
C5 C4 C3 119.6(6) . . ?
C5 C4 C8 118.4(5) . . ?
C3 C4 C8 122.0(5) . . ?
C3' C4' C5' 119.8(6) . . ?
C3' C4' C8' 125.0(6) . . ?
C5' C4' C8' 115.2(6) . . ?
C4 C5 C6 121.0(6) . . ?
C4 C5 H5A 119.5 . . ?
C6 C5 H5A 119.5 . . ?
C6' C5' C4' 119.9(6) . . ?
C6' C5' H5'A 120.0 . . ?
C4' C5' H5'A 120.0 . . ?
C5 C6 C1 120.2(6) . . ?
C5 C6 H6A 119.9 . . ?
C1 C6 H6A 119.9 . . ?
C5' C6' C1' 120.4(6) . . ?
C5' C6' H6'A 119.8 . . ?
C1' C6' H6'A 119.8 . . ?
O1 C7 O2 123.4(6) . . ?
O1 C7 C3 116.8(5) . . ?
O2 C7 C3 119.6(5) . . ?
O1' C7' O2' 125.4(7) . . ?
O1' C7' C3' 119.8(6) . . ?
O2' C7' C3' 114.8(6) . . ?
O4 C8 O3 121.9(6) . . ?
O4 C8 C4 117.2(5) . . ?
O3 C8 C4 120.8(6) . . ?
O3' C8' O4' 125.0(6) . . ?
O3' C8' C4' 120.0(6) . . ?
O4' C8' C4' 114.8(6) . . ?
O5 C9 C1 120.3(6) . . ?
O5 C9 C1' 120.6(6) . . ?
C1 C9 C1' 119.1(5) . . ?
N1 C10 C11 122.2(8) . 2_665 ?
N1 C10 H10A 118(5) . . ?
C11 C10 H10A 120(5) 2_665 . ?
N1 C11 C10 121.6(8) . 2_665 ?
N1 C11 H11A 118(6) . . ?
C10 C11 H11A 121(6) 2_665 . ?
N2 C12 C13 120.9(6) . 2_556 ?
N2 C12 H12A 124(4) . . ?
C13 C12 H12A 115(4) 2_556 . ?
N2 C13 C12 121.8(6) . 2_556 ?
N2 C13 H13A 115(5) . . ?
C12 C13 H13A 123(5) 2_556 . ?

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 O1W 0.82 2.09 2.889(14) 166.1 2_655
O1W H1WA O2' 0.82 2.57 2.968(10) 110.9 1_645
O1W H1WB O2W 0.82(9) 2.22(11) 2.895(15) 140(16) .
O2W H2WA O3' 0.82 1.98 2.800(10) 177.8 2_565
O2W H2WB O1' 0.81(14) 2.36(7) 3.117(11) 153(14) 2_665
O3W H3WA O5W' 0.82 1.90 2.715(14) 176.9 .
O3W H3WB O1W 0.816(19) 2.59(4) 3.286(9) 144(4) 1_455
O4W H4WA O2 0.82 2.04 2.734(6) 142.2 .
O4W H4WA O1' 0.82 2.45 3.011(7) 126.6 2_565
O4W H4WB O3 0.83(4) 2.30(5) 2.937(7) 134(6) 1_455
O4W H4WB O2W 0.83(4) 2.30(4) 3.028(8) 147(7) 1_455

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.110
_refine_diff_density_min         -1.244
_refine_diff_density_rms         0.122