# Electronic Supplementary Material for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350

_publ_contact_author_name        'Wei Yongqin'
_publ_contact_author_email       WYQ507@FJIRSM.AC.CN

_publ_section_title              
;
Two cobalt(II) coordination polymers
[Co2(H2O)4(Hbidc)2]n and [Co(Hbidc)]n (Hbidc =
1H-Benzimidazole-5,6-dicarboxylate): syntheses, crystal structures, and
magnetic properties
;
loop_
_publ_author_name
'Wei Yongqin'
'Qiaohong Li'
'Rongjian Sa'
'Kechen Wu'
'Yunfang Yu'

# Attachment 'compound_2.CIF'

data_14a
_database_code_depnum_ccdc_archive 'CCDC 671931'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C9 H4 Co N2 O4'
_chemical_formula_weight         263.07

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)/n

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

_cell_length_a                   10.0626(19)
_cell_length_b                   5.9468(7)
_cell_length_c                   13.438(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.501(12)
_cell_angle_gamma                90.00
_cell_volume                     800.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    831
_cell_measurement_theta_min      3.0456
_cell_measurement_theta_max      27.4758

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.183
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             524
_exptl_absorpt_coefficient_mu    2.141
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7712
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'Sphere (CrystalStructure)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            5821
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_sigmaI/netI    0.0378
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.65
_diffrn_reflns_theta_max         27.48
_reflns_number_total             1828
_reflns_number_gt                1557
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'CrystalStructure (Rigaku Corp., 2000)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² 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/[σ²(Fo²)+(0.0437P)²+0.1886P] where P=(Fo²+2Fc²)/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         1828
_refine_ls_number_parameters     161
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0324
_refine_ls_wR_factor_ref         0.0832
_refine_ls_wR_factor_gt          0.0790
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_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
Co Co 1.24817(4) 0.77614(6) -0.17325(3) 0.01571(13) Uani 1 1 d . . .
O1 O 0.85061(18) 0.4403(3) 0.27618(13) 0.0171(4) Uani 1 1 d . . .
O2 O 1.0381(2) 0.4131(3) 0.37820(13) 0.0230(5) Uani 1 1 d . . .
O3 O 0.92201(19) 0.8811(3) 0.28310(13) 0.0177(4) Uani 1 1 d . . .
O4 O 0.8956(2) 1.0252(3) 0.13001(14) 0.0235(5) Uani 1 1 d . . .
N1 N 1.2676(2) 0.5984(4) -0.04113(15) 0.0178(5) Uani 1 1 d . . .
N2 N 1.3131(3) 0.2891(4) 0.04910(17) 0.0208(5) Uani 1 1 d . . .
H2 H 1.351(4) 0.163(6) 0.067(3) 0.039(10) Uiso 1 1 d . . .
C1 C 1.3385(3) 0.4106(5) -0.0309(2) 0.0207(6) Uani 1 1 d . . .
H1 H 1.396(4) 0.362(6) -0.072(3) 0.041(10) Uiso 1 1 d . . .
C2 C 1.1903(3) 0.5996(4) 0.04072(18) 0.0156(5) Uani 1 1 d . . .
C3 C 1.2185(3) 0.4031(4) 0.09679(19) 0.0171(5) Uani 1 1 d . . .
C4 C 1.1543(3) 0.3536(5) 0.1822(2) 0.0177(6) Uani 1 1 d . . .
H3 H 1.174(3) 0.212(5) 0.221(2) 0.023(8) Uiso 1 1 d . . .
C5 C 1.0603(3) 0.5054(4) 0.20891(18) 0.0153(5) Uani 1 1 d . . .
C6 C 1.0353(3) 0.7093(4) 0.15509(19) 0.0156(5) Uani 1 1 d . . .
C7 C 1.1005(3) 0.7560(4) 0.0705(2) 0.0166(5) Uani 1 1 d . . .
H4 H 1.082(3) 0.892(5) 0.034(2) 0.021(8) Uiso 1 1 d . . .
C8 C 0.9813(3) 0.4503(4) 0.29519(19) 0.0151(5) Uani 1 1 d . . .
C9 C 0.9448(3) 0.8816(4) 0.19175(19) 0.0155(5) Uani 1 1 d . . .


_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
Co O4 1.9967(19) 3_775 ?
Co N1 2.060(2) . ?
Co O1 2.0722(18) 3_765 ?
Co O3 2.1154(19) 4_675 ?
Co O1 2.1220(18) 4_675 ?
O1 C8 1.316(3) . ?
O1 Co 2.0722(18) 3_765 ?
O1 Co 2.1220(18) 4_576 ?
O2 C8 1.224(3) . ?
O3 C9 1.270(3) . ?
O3 Co 2.1154(19) 4_576 ?
O4 C9 1.258(3) . ?
O4 Co 1.9967(19) 3_775 ?
N1 C1 1.325(4) . ?
N1 C2 1.407(3) . ?
N2 C1 1.341(4) . ?
N2 C3 1.376(3) . ?
N2 H2 0.87(4) . ?
C1 H1 0.89(4) . ?
C2 C7 1.382(4) . ?
C2 C3 1.405(4) . ?
C3 C4 1.401(4) . ?
C4 C5 1.380(4) . ?
C4 H3 1.00(3) . ?
C5 C6 1.422(4) . ?
C5 C8 1.504(3) . ?
C6 C7 1.393(4) . ?
C6 C9 1.486(4) . ?
C7 H4 0.95(3) . ?

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 Co N1 93.69(8) 3_775 . ?
O4 Co O1 104.31(8) 3_775 3_765 ?
N1 Co O1 104.86(8) . 3_765 ?
O4 Co O3 169.62(8) 3_775 4_675 ?
N1 Co O3 89.96(8) . 4_675 ?
O1 Co O3 84.08(7) 3_765 4_675 ?
O4 Co O1 90.62(8) 3_775 4_675 ?
N1 Co O1 132.47(8) . 4_675 ?
O1 Co O1 119.76(4) 3_765 4_675 ?
O3 Co O1 79.78(7) 4_675 4_675 ?
C8 O1 Co 124.32(16) . 3_765 ?
C8 O1 Co 114.12(15) . 4_576 ?
Co O1 Co 119.39(9) 3_765 4_576 ?
C9 O3 Co 119.98(17) . 4_576 ?
C9 O4 Co 117.36(16) . 3_775 ?
C1 N1 C2 104.8(2) . . ?
C1 N1 Co 121.83(17) . . ?
C2 N1 Co 131.09(18) . . ?
C1 N2 C3 107.6(2) . . ?
C1 N2 H2 125(2) . . ?
C3 N2 H2 127(2) . . ?
N1 C1 N2 113.3(2) . . ?
N1 C1 H1 126(2) . . ?
N2 C1 H1 121(2) . . ?
C7 C2 N1 131.0(2) . . ?
C7 C2 C3 120.5(2) . . ?
N1 C2 C3 108.5(2) . . ?
N2 C3 C4 132.2(2) . . ?
N2 C3 C2 105.9(2) . . ?
C4 C3 C2 121.9(2) . . ?
C5 C4 C3 117.2(2) . . ?
C5 C4 H3 121.5(19) . . ?
C3 C4 H3 121.3(19) . . ?
C4 C5 C6 121.2(2) . . ?
C4 C5 C8 119.0(2) . . ?
C6 C5 C8 119.8(2) . . ?
C7 C6 C5 120.7(2) . . ?
C7 C6 C9 119.0(2) . . ?
C5 C6 C9 120.2(2) . . ?
C2 C7 C6 118.3(2) . . ?
C2 C7 H4 121.5(18) . . ?
C6 C7 H4 120.2(19) . . ?
O2 C8 O1 122.6(2) . . ?
O2 C8 C5 120.4(2) . . ?
O1 C8 C5 116.9(2) . . ?
O4 C9 O3 122.9(2) . . ?
O4 C9 C6 117.7(2) . . ?
O3 C9 C6 119.4(2) . . ?

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 Co N1 C1 169.0(2) 3_775 . . . ?
O1 Co N1 C1 63.2(2) 3_765 . . . ?
O3 Co N1 C1 -20.7(2) 4_675 . . . ?
O1 Co N1 C1 -96.7(2) 4_675 . . . ?
O4 Co N1 C2 8.7(3) 3_775 . . . ?
O1 Co N1 C2 -97.2(2) 3_765 . . . ?
O3 Co N1 C2 179.0(2) 4_675 . . . ?
O1 Co N1 C2 102.9(2) 4_675 . . . ?
C2 N1 C1 N2 0.8(3) . . . . ?
Co N1 C1 N2 -164.0(2) . . . . ?
C3 N2 C1 N1 -0.2(3) . . . . ?
C1 N1 C2 C7 178.0(3) . . . . ?
Co N1 C2 C7 -19.2(5) . . . . ?
C1 N1 C2 C3 -1.0(3) . . . . ?
Co N1 C2 C3 161.8(2) . . . . ?
C1 N2 C3 C4 178.9(3) . . . . ?
C1 N2 C3 C2 -0.4(3) . . . . ?
C7 C2 C3 N2 -178.3(3) . . . . ?
N1 C2 C3 N2 0.9(3) . . . . ?
C7 C2 C3 C4 2.3(4) . . . . ?
N1 C2 C3 C4 -178.5(2) . . . . ?
N2 C3 C4 C5 -178.6(3) . . . . ?
C2 C3 C4 C5 0.7(4) . . . . ?
C3 C4 C5 C6 -3.4(4) . . . . ?
C3 C4 C5 C8 175.2(2) . . . . ?
C4 C5 C6 C7 3.3(4) . . . . ?
C8 C5 C6 C7 -175.3(2) . . . . ?
C4 C5 C6 C9 -173.3(2) . . . . ?
C8 C5 C6 C9 8.2(4) . . . . ?
N1 C2 C7 C6 178.6(3) . . . . ?
C3 C2 C7 C6 -2.4(4) . . . . ?
C5 C6 C7 C2 -0.3(4) . . . . ?
C9 C6 C7 C2 176.3(2) . . . . ?
Co O1 C8 O2 -119.7(2) 3_765 . . . ?
Co O1 C8 O2 77.2(3) 4_576 . . . ?
Co O1 C8 C5 59.0(3) 3_765 . . . ?
Co O1 C8 C5 -104.1(2) 4_576 . . . ?
C4 C5 C8 O2 58.1(4) . . . . ?
C6 C5 C8 O2 -123.2(3) . . . . ?
C4 C5 C8 O1 -120.6(3) . . . . ?
C6 C5 C8 O1 58.0(3) . . . . ?
Co O4 C9 O3 -11.0(4) 3_775 . . . ?
Co O4 C9 C6 170.24(18) 3_775 . . . ?
Co O3 C9 O4 84.3(3) 4_576 . . . ?
Co O3 C9 C6 -96.9(3) 4_576 . . . ?
C7 C6 C9 O4 23.3(4) . . . . ?
C5 C6 C9 O4 -160.1(3) . . . . ?
C7 C6 C9 O3 -155.5(3) . . . . ?
C5 C6 C9 O3 21.1(4) . . . . ?

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
N2 H2 O2 0.87(4) 1.96(4) 2.814(3) 170(3) 2_745

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.091


# Attachment 'compound_1.CIF'

data_14
_database_code_depnum_ccdc_archive 'CCDC 671932'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C9 H8 Co N2 O6'
_chemical_formula_weight         299.10

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                   8.795(5)
_cell_length_b                   9.031(5)
_cell_length_c                   12.909(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.180(10)
_cell_angle_gamma                90.00
_cell_volume                     1017.3(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1050
_cell_measurement_theta_min      2.3338
_cell_measurement_theta_max      27.4487

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.953
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             604
_exptl_absorpt_coefficient_mu    1.711
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8134
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'Sphere (CrystalStructure)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            7660
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_sigmaI/netI    0.0416
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.33
_diffrn_reflns_theta_max         27.50
_reflns_number_total             2339
_reflns_number_gt                2012
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'CrystalStructure (Rigaku Corp., 2000)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² 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/[σ²(Fo²)+(0.0631P)²+0.0000P] where P=(Fo²+2Fc²)/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         2339
_refine_ls_number_parameters     195
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0345
_refine_ls_wR_factor_ref         0.1005
_refine_ls_wR_factor_gt          0.0946
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_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
Co Co 0.59208(3) 0.64162(3) 0.03720(2) 0.01581(13) Uani 1 1 d . . .
O1W O 0.6144(3) 0.7361(2) 0.18151(15) 0.0295(5) Uani 1 1 d . . .
H6 H 0.649(5) 0.813(5) 0.190(3) 0.043(11) Uiso 1 1 d . . .
H5 H 0.529(5) 0.733(5) 0.217(3) 0.071(14) Uiso 1 1 d . . .
O1 O 1.2883(2) 0.99449(19) -0.24818(16) 0.0305(5) Uani 1 1 d . . .
O2W O 0.5244(2) 0.5381(2) -0.11602(14) 0.0193(4) Uani 1 1 d . . .
H8 H 0.470(4) 0.586(4) -0.142(3) 0.032(10) Uiso 1 1 d . . .
H7 H 0.585(4) 0.516(3) -0.161(3) 0.035(9) Uiso 1 1 d . . .
O2 O 1.3364(2) 0.75453(18) -0.22751(14) 0.0217(4) Uani 1 1 d . . .
N1 N 0.7088(2) 0.8113(2) -0.03461(17) 0.0190(4) Uani 1 1 d . . .
N2 N 0.7341(2) 1.0042(2) -0.13879(18) 0.0213(5) Uani 1 1 d . . .
H2 H 0.714(4) 1.083(4) -0.173(3) 0.046(10) Uiso 1 1 d . . .
C1 C 0.6422(3) 0.9283(3) -0.0821(2) 0.0200(5) Uani 1 1 d . . .
H1 H 0.541(3) 0.951(3) -0.079(2) 0.027(6) Uiso 1 1 d . . .
C2 C 0.8571(3) 0.8115(3) -0.06242(19) 0.0173(5) Uani 1 1 d . . .
C3 C 0.8726(3) 0.9311(3) -0.12990(19) 0.0184(5) Uani 1 1 d . . .
C4 C 1.0050(3) 0.9548(3) -0.1767(2) 0.0222(5) Uani 1 1 d . . .
H3 H 1.002(4) 1.020(4) -0.230(3) 0.046(10) Uiso 1 1 d . . .
C5 C 1.1260(3) 0.8582(2) -0.1514(2) 0.0173(5) Uani 1 1 d . . .
C6 C 1.1153(3) 0.7435(2) -0.07708(19) 0.0173(5) Uani 1 1 d . . .
C7 C 0.9810(3) 0.7178(3) -0.0339(2) 0.0198(5) Uani 1 1 d . . .
H4 H 0.980(4) 0.641(3) 0.019(2) 0.025(8) Uiso 1 1 d . . .
C8 C 1.2612(3) 0.8693(2) -0.2118(2) 0.0176(5) Uani 1 1 d . . .
C9 C 1.2538(3) 0.6521(2) -0.03954(19) 0.0162(5) Uani 1 1 d . . .
O4 O 1.23968(19) 0.51365(19) -0.04920(15) 0.0233(4) Uani 1 1 d . . .
O3 O 1.37162(18) 0.72068(18) 0.00000(14) 0.0200(4) Uani 1 1 d . . .


_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
Co O4 2.0304(18) 3_765 ?
Co O1W 2.036(2) . ?
Co O3 2.0657(19) 1_455 ?
Co N1 2.121(2) . ?
Co O2W 2.201(2) . ?
Co O2W 2.2314(19) 3_665 ?
O1W H6 0.76(4) . ?
O1W H5 0.93(4) . ?
O1 C8 1.258(3) . ?
O2W Co 2.2314(19) 3_665 ?
O2W H8 0.70(4) . ?
O2W H7 0.86(4) . ?
O2 C8 1.260(3) . ?
N1 C1 1.321(3) . ?
N1 C2 1.396(3) . ?
N2 C1 1.344(3) . ?
N2 C3 1.378(3) . ?
N2 H2 0.84(4) . ?
C1 H1 0.92(3) . ?
C2 C7 1.392(3) . ?
C2 C3 1.405(3) . ?
C3 C4 1.394(3) . ?
C4 C5 1.383(3) . ?
C4 H3 0.91(4) . ?
C5 C6 1.424(3) . ?
C5 C8 1.504(3) . ?
C6 C7 1.387(3) . ?
C6 C9 1.501(3) . ?
C7 H4 0.98(3) . ?
C9 O3 1.259(3) . ?
C9 O4 1.261(3) . ?
O4 Co 2.0305(18) 3_765 ?
O3 Co 2.0657(19) 1_655 ?

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 Co O1W 103.49(8) 3_765 . ?
O4 Co O3 155.56(7) 3_765 1_455 ?
O1W Co O3 92.77(8) . 1_455 ?
O4 Co N1 98.31(8) 3_765 . ?
O1W Co N1 95.77(9) . . ?
O3 Co N1 98.06(8) 1_455 . ?
O4 Co O2W 83.57(8) 3_765 . ?
O1W Co O2W 169.86(8) . . ?
O3 Co O2W 78.31(7) 1_455 . ?
N1 Co O2W 90.31(8) . . ?
O4 Co O2W 80.48(8) 3_765 3_665 ?
O1W Co O2W 83.39(9) . 3_665 ?
O3 Co O2W 83.47(8) 1_455 3_665 ?
N1 Co O2W 178.30(7) . 3_665 ?
O2W Co O2W 90.73(7) . 3_665 ?
Co O1W H6 121(3) . . ?
Co O1W H5 117(3) . . ?
H6 O1W H5 106(4) . . ?
Co O2W Co 89.27(7) . 3_665 ?
Co O2W H8 106(3) . . ?
Co O2W H8 110(3) 3_665 . ?
Co O2W H7 125(2) . . ?
Co O2W H7 120(2) 3_665 . ?
H8 O2W H7 105(3) . . ?
C1 N1 C2 104.7(2) . . ?
C1 N1 Co 124.75(16) . . ?
C2 N1 Co 129.21(16) . . ?
C1 N2 C3 107.2(2) . . ?
C1 N2 H2 128(3) . . ?
C3 N2 H2 125(3) . . ?
N1 C1 N2 113.5(2) . . ?
N1 C1 H1 122.4(16) . . ?
N2 C1 H1 124.1(17) . . ?
C7 C2 N1 131.1(2) . . ?
C7 C2 C3 119.8(2) . . ?
N1 C2 C3 109.1(2) . . ?
N2 C3 C4 131.9(2) . . ?
N2 C3 C2 105.5(2) . . ?
C4 C3 C2 122.6(2) . . ?
C5 C4 C3 117.4(2) . . ?
C5 C4 H3 122(2) . . ?
C3 C4 H3 119(2) . . ?
C4 C5 C6 120.3(2) . . ?
C4 C5 C8 118.1(2) . . ?
C6 C5 C8 121.4(2) . . ?
C7 C6 C5 121.6(2) . . ?
C7 C6 C9 118.4(2) . . ?
C5 C6 C9 119.9(2) . . ?
C6 C7 C2 118.0(2) . . ?
C6 C7 H4 118.9(18) . . ?
C2 C7 H4 122.9(18) . . ?
O1 C8 O2 123.5(2) . . ?
O1 C8 C5 116.9(2) . . ?
O2 C8 C5 119.6(2) . . ?
O3 C9 O4 126.4(2) . . ?
O3 C9 C6 117.0(2) . . ?
O4 C9 C6 116.6(2) . . ?
C9 O4 Co 127.96(16) . 3_765 ?
C9 O3 Co 128.68(15) . 1_655 ?

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 Co O2W Co 80.33(8) 3_765 . . 3_665 ?
O1W Co O2W Co -54.4(5) . . . 3_665 ?
O3 Co O2W Co -83.18(8) 1_455 . . 3_665 ?
N1 Co O2W Co 178.66(7) . . . 3_665 ?
O2W Co O2W Co 0.0 3_665 . . 3_665 ?
O4 Co N1 C1 164.1(2) 3_765 . . . ?
O1W Co N1 C1 -91.3(2) . . . . ?
O3 Co N1 C1 2.4(2) 1_455 . . . ?
O2W Co N1 C1 80.6(2) . . . . ?
O2W Co N1 C1 -151(2) 3_665 . . . ?
O4 Co N1 C2 -0.7(2) 3_765 . . . ?
O1W Co N1 C2 103.9(2) . . . . ?
O3 Co N1 C2 -162.5(2) 1_455 . . . ?
O2W Co N1 C2 -84.3(2) . . . . ?
O2W Co N1 C2 44(3) 3_665 . . . ?
C2 N1 C1 N2 0.3(3) . . . . ?
Co N1 C1 N2 -167.57(17) . . . . ?
C3 N2 C1 N1 0.9(3) . . . . ?
C1 N1 C2 C7 178.0(3) . . . . ?
Co N1 C2 C7 -14.8(4) . . . . ?
C1 N1 C2 C3 -1.4(3) . . . . ?
Co N1 C2 C3 165.72(17) . . . . ?
C1 N2 C3 C4 175.5(3) . . . . ?
C1 N2 C3 C2 -1.7(3) . . . . ?
C7 C2 C3 N2 -177.5(2) . . . . ?
N1 C2 C3 N2 2.0(3) . . . . ?
C7 C2 C3 C4 4.9(4) . . . . ?
N1 C2 C3 C4 -175.6(2) . . . . ?
N2 C3 C4 C5 -179.2(3) . . . . ?
C2 C3 C4 C5 -2.4(4) . . . . ?
C3 C4 C5 C6 -2.4(4) . . . . ?
C3 C4 C5 C8 171.9(2) . . . . ?
C4 C5 C6 C7 4.9(4) . . . . ?
C8 C5 C6 C7 -169.2(2) . . . . ?
C4 C5 C6 C9 -171.9(2) . . . . ?
C8 C5 C6 C9 14.0(4) . . . . ?
C5 C6 C7 C2 -2.4(4) . . . . ?
C9 C6 C7 C2 174.5(2) . . . . ?
N1 C2 C7 C6 178.2(3) . . . . ?
C3 C2 C7 C6 -2.3(4) . . . . ?
C4 C5 C8 O1 28.6(4) . . . . ?
C6 C5 C8 O1 -157.2(2) . . . . ?
C4 C5 C8 O2 -148.3(2) . . . . ?
C6 C5 C8 O2 26.0(4) . . . . ?
C7 C6 C9 O3 -120.9(2) . . . . ?
C5 C6 C9 O3 56.0(3) . . . . ?
C7 C6 C9 O4 57.9(3) . . . . ?
C5 C6 C9 O4 -125.1(2) . . . . ?
O3 C9 O4 Co -15.5(4) . . . 3_765 ?
C6 C9 O4 Co 165.84(16) . . . 3_765 ?
O4 C9 O3 Co 12.7(4) . . . 1_655 ?
C6 C9 O3 Co -168.61(15) . . . 1_655 ?

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 H6 O1 0.76(4) 1.94(4) 2.685(3) 164(4) 3_775
O1W H5 O2 0.93(4) 1.92(4) 2.843(3) 171(4) 4_476
O2W H8 O2 0.70(4) 2.15(4) 2.834(3) 170(4) 1_455
O2W H7 O1 0.86(4) 1.73(4) 2.582(3) 173(3) 2_744
N2 H2 O2 0.84(4) 2.03(4) 2.865(3) 172(4) 2_754

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.526
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.115

