# 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-Yin Sun'
_publ_contact_author_email       SUNWY@NJU.EDU.CN

_publ_section_title              
;
Synthesis, Structure and Property of Novel Cobalt(II)
Complexes with 3,5-Di(1H-imidazol-1-yl)benzoic Acid
;
loop_
_publ_author_name
'Wei-Yin Sun.'
'Zhengshuai Bai.'
'Qian Chu.'
'Guang-Xiang Liu.'
;
T.-a.Okamura
;
'Zhi Su.'
'Norikazu Ueyama'
'Xiao-Feng Wang.'
'Jing Xu.'

# Attachment 'sunwy.cif'

data_1
_database_code_depnum_ccdc_archive 'CCDC 707833'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C13 H9 Co N5 O5'
_chemical_formula_sum            'C13 H9 Co N5 O5'
_chemical_formula_weight         374.18

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   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'

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                   12.510(2)
_cell_length_b                   13.671(2)
_cell_length_c                   7.5479(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.307(3)
_cell_angle_gamma                90.00
_cell_volume                     1289.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1596
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      28.28

_exptl_crystal_description       platelet
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.927
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             756
_exptl_absorpt_coefficient_mu    1.372
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7709
_exptl_absorpt_correction_T_max  0.8981
_exptl_absorpt_process_details   sadabs,bruker(2000)

_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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3267
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_sigmaI/netI    0.0373
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.21
_diffrn_reflns_theta_max         25.50
_reflns_number_total             1198
_reflns_number_gt                1074
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0495P)²+2.5063P] where P=(Fo²+2Fc²)/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_number_reflns         1198
_refine_ls_number_parameters     113
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0405
_refine_ls_wR_factor_ref         0.1040
_refine_ls_wR_factor_gt          0.1009
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_restrained_S_all      1.120
_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 1.0000 0.5000 0.0000 0.0184(2) Uani 1 2 d S . .
C1 C 0.5834(2) 0.5635(2) 0.1777(4) 0.0173(7) Uani 1 1 d . . .
C2 C 0.5813(2) 0.6644(2) 0.1693(4) 0.0195(7) Uani 1 1 d . . .
H2 H 0.6337 0.6982 0.1102 0.023 Uiso 1 1 calc R . .
C3 C 0.5000 0.7148(3) 0.2500 0.0180(9) Uani 1 2 d S . .
C4 C 0.5000 0.5126(3) 0.2500 0.0205(10) Uani 1 2 d S . .
H4 H 0.5000 0.4446 0.2500 0.025 Uiso 1 2 calc SR . .
C11 C 0.7693(3) 0.5470(2) 0.0785(5) 0.0262(8) Uani 1 1 d . . .
H11 H 0.7867 0.6130 0.0860 0.031 Uiso 1 1 calc R . .
C12 C 0.6788(3) 0.4106(2) 0.0897(5) 0.0269(8) Uani 1 1 d . . .
H12 H 0.6247 0.3650 0.1051 0.032 Uiso 1 1 calc R . .
C13 C 0.7790(3) 0.3929(2) 0.0397(5) 0.0259(8) Uani 1 1 d . . .
H13 H 0.8059 0.3314 0.0137 0.031 Uiso 1 1 calc R . .
C31 C 0.5000 0.8255(3) 0.2500 0.0162(9) Uani 1 2 d S . .
N1 N 1.0000 0.6793(3) 0.2500 0.0351(11) Uani 1 2 d S . .
N11 N 0.6733(2) 0.50991(18) 0.1129(4) 0.0202(6) Uani 1 1 d . . .
N12 N 0.8358(2) 0.47794(19) 0.0327(4) 0.0227(6) Uani 1 1 d . . .
O1 O 0.53536(18) 0.86600(15) 0.1161(3) 0.0232(5) Uani 1 1 d . . .
O2 O 1.0000 0.5822(2) 0.2500 0.0280(8) Uani 1 2 d S . .
O3 O 0.9148(3) 0.7227(2) 0.2516(4) 0.0556(9) 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
Co1 O1 2.071(2) 7_665 ?
Co1 O1 2.071(2) 3_545 ?
Co1 N12 2.100(3) . ?
Co1 N12 2.100(3) 5_765 ?
Co1 O2 2.1965(17) . ?
Co1 O2 2.1965(17) 5_765 ?
C1 C2 1.380(4) . ?
C1 C4 1.384(4) . ?
C1 N11 1.445(4) . ?
C2 C3 1.390(4) . ?
C2 H2 0.9300 . ?
C3 C2 1.390(4) 2_655 ?
C3 C31 1.513(6) . ?
C4 C1 1.384(4) 2_655 ?
C4 H4 0.9300 . ?
C11 N12 1.314(4) . ?
C11 N11 1.339(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.345(5) . ?
C12 N11 1.372(4) . ?
C12 H12 0.9300 . ?
C13 N12 1.365(4) . ?
C13 H13 0.9300 . ?
C31 O1 1.249(3) 2_655 ?
C31 O1 1.249(3) . ?
N1 O3 1.221(3) 2_755 ?
N1 O3 1.221(3) . ?
N1 O2 1.327(5) . ?
O1 Co1 2.071(2) 3_455 ?
O2 Co1 2.1965(17) 2_755 ?

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 Co1 O1 180.00(5) 7_665 3_545 ?
O1 Co1 N12 89.05(10) 7_665 . ?
O1 Co1 N12 90.95(10) 3_545 . ?
O1 Co1 N12 90.95(10) 7_665 5_765 ?
O1 Co1 N12 89.05(10) 3_545 5_765 ?
N12 Co1 N12 180.0 . 5_765 ?
O1 Co1 O2 84.45(9) 7_665 . ?
O1 Co1 O2 95.55(9) 3_545 . ?
N12 Co1 O2 86.49(8) . . ?
N12 Co1 O2 93.51(8) 5_765 . ?
O1 Co1 O2 95.55(9) 7_665 5_765 ?
O1 Co1 O2 84.45(9) 3_545 5_765 ?
N12 Co1 O2 93.51(8) . 5_765 ?
N12 Co1 O2 86.49(8) 5_765 5_765 ?
O2 Co1 O2 180.00(14) . 5_765 ?
C2 C1 C4 120.5(3) . . ?
C2 C1 N11 120.3(3) . . ?
C4 C1 N11 119.2(3) . . ?
C1 C2 C3 119.2(3) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C2 C3 C2 120.5(4) . 2_655 ?
C2 C3 C31 119.7(2) . . ?
C2 C3 C31 119.7(2) 2_655 . ?
C1 C4 C1 119.6(4) 2_655 . ?
C1 C4 H4 120.2 2_655 . ?
C1 C4 H4 120.2 . . ?
N12 C11 N11 111.2(3) . . ?
N12 C11 H11 124.4 . . ?
N11 C11 H11 124.4 . . ?
C13 C12 N11 105.4(3) . . ?
C13 C12 H12 127.3 . . ?
N11 C12 H12 127.3 . . ?
C12 C13 N12 110.5(3) . . ?
C12 C13 H13 124.7 . . ?
N12 C13 H13 124.7 . . ?
O1 C31 O1 127.3(4) 2_655 . ?
O1 C31 C3 116.3(2) 2_655 . ?
O1 C31 C3 116.3(2) . . ?
O3 N1 O3 121.8(5) 2_755 . ?
O3 N1 O2 119.1(2) 2_755 . ?
O3 N1 O2 119.1(2) . . ?
C11 N11 C12 107.5(3) . . ?
C11 N11 C1 126.2(3) . . ?
C12 N11 C1 126.1(3) . . ?
C11 N12 C13 105.4(3) . . ?
C11 N12 Co1 124.1(2) . . ?
C13 N12 Co1 129.8(2) . . ?
C31 O1 Co1 131.2(2) . 3_455 ?
N1 O2 Co1 120.79(7) . . ?
N1 O2 Co1 120.79(7) . 2_755 ?
Co1 O2 Co1 118.43(14) . 2_755 ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.611
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.085

#====END

data_2
_database_code_depnum_ccdc_archive 'CCDC 707834'

_audit_creation_method           SHELXL-97
_publ_section_references         
;
Rigaku Americas and Rigaku Corporation. (2007).
CrystalStructure (Version 3.8).
Single Crystal Structure Analysis Software.
Rigaku Americas, 9009 TX, USA 77381-5209.
Rigaku, Tokyo 196-8666, Japan.

Sheldrick, G.M. (1997).
SHELX97

;
_chemical_name_systematic        
;
[Co(H2O)2(G1)](ClO4)
;
_chemical_name_common            (Co(H2O)2(G1))(ClO4)
_chemical_melting_point          ?
_chemical_formula_moiety         'C13 H13 Cl Co N4 O8'
_chemical_formula_sum            'C13 H13 Cl Co N4 O8'
_chemical_formula_weight         447.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2 1'
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_Int_Tables_number      5

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

_cell_length_a                   19.485(9)
_cell_length_b                   7.084(3)
_cell_length_c                   12.134(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.33(2)
_cell_angle_gamma                90.00
_cell_volume                     1629.7(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    200
_cell_measurement_reflns_used    6512
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.824
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             908
_exptl_absorpt_coefficient_mu    1.272
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7415
_exptl_absorpt_correction_T_max  0.826
_exptl_absorpt_process_details   
;
Higashi, T. (1995). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      200
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.00
_diffrn_standards_number         ?
_diffrn_reflns_number            7668
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_sigmaI/netI    0.0380
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.05
_diffrn_reflns_theta_max         27.48
_reflns_number_total             3477
_reflns_number_gt                3305
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0472P)²+2.4604P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.004(17)
_refine_ls_number_reflns         3477
_refine_ls_number_parameters     279
_refine_ls_number_restraints     41
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0339
_refine_ls_wR_factor_ref         0.0886
_refine_ls_wR_factor_gt          0.0866
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.133
_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 0.283829(19) 0.85665(6) 0.13723(3) 0.01516(12) Uani 1 1 d . . .
Cl1 Cl 0.5000 0.29486(19) 1.0000 0.0287(3) Uani 1 2 d S . .
Cl2 Cl 0.5094(4) 0.1285(3) 0.5149(7) 0.0341(10) Uani 0.50 1 d P . .
O1 O 0.31221(11) 0.8352(4) 0.98236(16) 0.0181(5) Uani 1 1 d . . .
O2 O 0.26042(13) 1.0853(4) 0.8851(2) 0.0245(5) Uani 1 1 d . . .
O3 O 0.18275(13) 0.9498(4) 0.0498(2) 0.0263(6) Uani 1 1 d D . .
H10 H 0.175(2) 1.062(4) 0.028(4) 0.032 Uiso 1 1 d D . .
H11 H 0.1481(15) 0.908(6) 0.067(3) 0.032 Uiso 1 1 d D . .
O4 O 0.32570(14) 1.1451(4) 0.1519(2) 0.0273(6) Uani 1 1 d D . .
H12 H 0.324(2) 1.185(6) 0.087(2) 0.033 Uiso 1 1 d D . .
H13 H 0.3650(14) 1.175(7) 0.184(4) 0.033 Uiso 1 1 d D . .
O11 O 0.5456(3) 0.1878(9) 0.9513(6) 0.106(2) Uani 1 1 d U . .
O12 O 0.4579(3) 0.4077(13) 0.9214(6) 0.168(3) Uani 1 1 d U . .
O21 O 0.4456(5) 0.2407(15) 0.5007(8) 0.042(2) Uani 0.50 1 d PU . .
O22 O 0.4885(5) -0.0613(10) 0.4734(7) 0.051(2) Uani 0.50 1 d PU . .
O23 O 0.5536(7) 0.205(2) 0.4495(12) 0.078(4) Uani 0.50 1 d PU . .
O24 O 0.5416(7) 0.1208(19) 0.6296(9) 0.108(4) Uani 0.50 1 d PU . .
N11 N 0.27988(12) 0.8548(5) 0.48383(19) 0.0181(5) Uani 1 1 d . . .
N12 N 0.25927(13) 0.8785(5) 0.2969(2) 0.0203(6) Uani 1 1 d . . .
N31 N 0.49964(15) 0.7102(4) 0.7487(2) 0.0175(6) Uani 1 1 d . . .
N32 N 0.61536(14) 0.7392(4) 0.7961(2) 0.0187(6) Uani 1 1 d . . .
C1 C 0.31913(15) 0.8417(6) 0.5988(2) 0.0175(6) Uani 1 1 d . . .
C2 C 0.38813(18) 0.7729(5) 0.6191(3) 0.0203(7) Uani 1 1 d . . .
H1 H 0.4076 0.7320 0.5583 0.024 Uiso 1 1 calc R . .
C3 C 0.42759(17) 0.7657(5) 0.7298(3) 0.0168(6) Uani 1 1 d . . .
C4 C 0.39849(16) 0.8160(5) 0.8200(2) 0.0172(7) Uani 1 1 d . . .
H2 H 0.4254 0.8050 0.8957 0.021 Uiso 1 1 calc R . .
C5 C 0.32931(15) 0.8827(5) 0.7981(2) 0.0160(7) Uani 1 1 d . . .
C6 C 0.28993(16) 0.8991(5) 0.6870(2) 0.0183(7) Uani 1 1 d . . .
H3 H 0.2435 0.9492 0.6719 0.022 Uiso 1 1 calc R . .
C11 C 0.30865(16) 0.8826(6) 0.3929(2) 0.0238(8) Uani 1 1 d . . .
H4 H 0.3575 0.9023 0.3975 0.029 Uiso 1 1 calc R . .
C12 C 0.19627(15) 0.8512(6) 0.3285(2) 0.0200(6) Uani 1 1 d . . .
H5 H 0.1513 0.8438 0.2775 0.024 Uiso 1 1 calc R . .
C13 C 0.20768(16) 0.8364(6) 0.4427(2) 0.0201(7) Uani 1 1 d . . .
H6 H 0.1732 0.8174 0.4857 0.024 Uiso 1 1 calc R . .
C31 C 0.55508(16) 0.8104(5) 0.8072(3) 0.0196(7) Uani 1 1 d . . .
H7 H 0.5510 0.9191 0.8511 0.024 Uiso 1 1 calc R . .
C32 C 0.59753(18) 0.5826(6) 0.7272(3) 0.0251(8) Uani 1 1 d . . .
H8 H 0.6303 0.5001 0.7047 0.030 Uiso 1 1 calc R . .
C33 C 0.52657(19) 0.5643(6) 0.6967(3) 0.0256(8) Uani 1 1 d . . .
H9 H 0.5006 0.4699 0.6491 0.031 Uiso 1 1 calc R . .
C51 C 0.29796(15) 0.9418(5) 0.8950(2) 0.0151(6) 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
Co1 O1 2.083(2) 1_554 ?
Co1 O2 2.099(3) 4_546 ?
Co1 N12 2.106(3) . ?
Co1 N32 2.115(3) 2_656 ?
Co1 O3 2.116(3) . ?
Co1 O4 2.192(3) . ?
Cl1 O12 1.364(5) 2_657 ?
Cl1 O12 1.364(5) . ?
Cl1 O11 1.399(4) . ?
Cl1 O11 1.399(4) 2_657 ?
Cl2 Cl2 0.452(8) 2_656 ?
Cl2 O24 1.390(12) . ?
Cl2 O23 1.406(15) . ?
Cl2 O21 1.451(11) . ?
Cl2 O22 1.461(7) . ?
O1 C51 1.280(4) . ?
O1 Co1 2.083(2) 1_556 ?
O2 C51 1.242(4) . ?
O2 Co1 2.099(3) 4_556 ?
O3 H10 0.84(2) . ?
O3 H11 0.80(2) . ?
O4 H12 0.83(2) . ?
O4 H13 0.80(2) . ?
N11 C11 1.362(4) . ?
N11 C13 1.386(4) . ?
N11 C1 1.431(4) . ?
N12 C11 1.329(4) . ?
N12 C12 1.381(4) . ?
N31 C31 1.350(4) . ?
N31 C33 1.376(4) . ?
N31 C3 1.425(4) . ?
N32 C31 1.314(4) . ?
N32 C32 1.384(5) . ?
N32 Co1 2.115(3) 2_656 ?
C1 C6 1.383(4) . ?
C1 C2 1.397(5) . ?
C2 C3 1.386(5) . ?
C2 H1 0.9500 . ?
C3 C4 1.390(4) . ?
C4 C5 1.395(4) . ?
C4 H2 0.9500 . ?
C5 C6 1.395(4) . ?
C5 C51 1.503(4) . ?
C6 H3 0.9500 . ?
C11 H4 0.9500 . ?
C12 C13 1.356(4) . ?
C12 H5 0.9500 . ?
C13 H6 0.9500 . ?
C31 H7 0.9500 . ?
C32 C33 1.353(5) . ?
C32 H8 0.9500 . ?
C33 H9 0.9500 . ?

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 Co1 O2 90.17(10) 1_554 4_546 ?
O1 Co1 N12 177.80(9) 1_554 . ?
O2 Co1 N12 90.73(12) 4_546 . ?
O1 Co1 N32 84.28(10) 1_554 2_656 ?
O2 Co1 N32 90.40(11) 4_546 2_656 ?
N12 Co1 N32 93.71(11) . 2_656 ?
O1 Co1 O3 88.89(10) 1_554 . ?
O2 Co1 O3 85.04(11) 4_546 . ?
N12 Co1 O3 93.19(11) . . ?
N32 Co1 O3 171.78(11) 2_656 . ?
O1 Co1 O4 88.29(11) 1_554 . ?
O2 Co1 O4 176.74(11) 4_546 . ?
N12 Co1 O4 90.91(12) . . ?
N32 Co1 O4 92.30(11) 2_656 . ?
O3 Co1 O4 92.06(11) . . ?
O12 Cl1 O12 108.2(9) 2_657 . ?
O12 Cl1 O11 105.9(3) 2_657 . ?
O12 Cl1 O11 111.1(4) . . ?
O12 Cl1 O11 111.1(4) 2_657 2_657 ?
O12 Cl1 O11 105.9(4) . 2_657 ?
O11 Cl1 O11 114.3(5) . 2_657 ?
O24 Cl2 O23 112.8(9) . . ?
O24 Cl2 O21 108.4(9) . . ?
O23 Cl2 O21 110.0(6) . . ?
O24 Cl2 O22 109.5(7) . . ?
O23 Cl2 O22 108.5(10) . . ?
O21 Cl2 O22 107.5(7) . . ?
C51 O1 Co1 130.7(2) . 1_556 ?
C51 O2 Co1 167.8(2) . 4_556 ?
Co1 O3 H10 122(3) . . ?
Co1 O3 H11 120(3) . . ?
H10 O3 H11 109(4) . . ?
Co1 O4 H12 108(3) . . ?
Co1 O4 H13 126(4) . . ?
H12 O4 H13 102(4) . . ?
C11 N11 C13 107.2(2) . . ?
C11 N11 C1 124.9(2) . . ?
C13 N11 C1 127.9(2) . . ?
C11 N12 C12 105.7(2) . . ?
C11 N12 Co1 122.4(2) . . ?
C12 N12 Co1 130.52(19) . . ?
C31 N31 C33 107.0(3) . . ?
C31 N31 C3 125.4(3) . . ?
C33 N31 C3 126.8(3) . . ?
C31 N32 C32 105.3(3) . . ?
C31 N32 Co1 125.7(2) . 2_656 ?
C32 N32 Co1 128.9(2) . 2_656 ?
C6 C1 C2 121.1(3) . . ?
C6 C1 N11 120.8(3) . . ?
C2 C1 N11 118.1(3) . . ?
C3 C2 C1 118.7(3) . . ?
C3 C2 H1 120.7 . . ?
C1 C2 H1 120.7 . . ?
C2 C3 C4 121.2(3) . . ?
C2 C3 N31 118.2(3) . . ?
C4 C3 N31 120.7(3) . . ?
C3 C4 C5 119.2(3) . . ?
C3 C4 H2 120.4 . . ?
C5 C4 H2 120.4 . . ?
C6 C5 C4 120.3(3) . . ?
C6 C5 C51 120.0(3) . . ?
C4 C5 C51 119.6(3) . . ?
C1 C6 C5 119.4(3) . . ?
C1 C6 H3 120.3 . . ?
C5 C6 H3 120.3 . . ?
N12 C11 N11 110.9(3) . . ?
N12 C11 H4 124.6 . . ?
N11 C11 H4 124.6 . . ?
C13 C12 N12 110.3(3) . . ?
C13 C12 H5 124.8 . . ?
N12 C12 H5 124.8 . . ?
C12 C13 N11 105.9(3) . . ?
C12 C13 H6 127.0 . . ?
N11 C13 H6 127.0 . . ?
N32 C31 N31 111.7(3) . . ?
N32 C31 H7 124.1 . . ?
N31 C31 H7 124.1 . . ?
C33 C32 N32 109.9(3) . . ?
C33 C32 H8 125.1 . . ?
N32 C32 H8 125.1 . . ?
C32 C33 N31 106.1(3) . . ?
C32 C33 H9 127.0 . . ?
N31 C33 H9 127.0 . . ?
O2 C51 O1 125.0(3) . . ?
O2 C51 C5 119.3(3) . . ?
O1 C51 C5 115.7(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_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 Co1 N12 C11 112.2(4) 4_546 . . . ?
N32 Co1 N12 C11 21.8(4) 2_656 . . . ?
O3 Co1 N12 C11 -162.7(4) . . . . ?
O4 Co1 N12 C11 -70.6(4) . . . . ?
O2 Co1 N12 C12 -52.2(4) 4_546 . . . ?
N32 Co1 N12 C12 -142.6(4) 2_656 . . . ?
O3 Co1 N12 C12 32.9(4) . . . . ?
O4 Co1 N12 C12 125.0(4) . . . . ?
C11 N11 C1 C6 150.0(4) . . . . ?
C13 N11 C1 C6 -32.2(6) . . . . ?
C11 N11 C1 C2 -28.8(6) . . . . ?
C13 N11 C1 C2 149.1(4) . . . . ?
C6 C1 C2 C3 -1.0(6) . . . . ?
N11 C1 C2 C3 177.8(3) . . . . ?
C1 C2 C3 C4 3.4(6) . . . . ?
C1 C2 C3 N31 -174.9(3) . . . . ?
C31 N31 C3 C2 125.3(4) . . . . ?
C33 N31 C3 C2 -43.3(5) . . . . ?
C31 N31 C3 C4 -53.0(5) . . . . ?
C33 N31 C3 C4 138.5(4) . . . . ?
C2 C3 C4 C5 -2.8(5) . . . . ?
N31 C3 C4 C5 175.4(3) . . . . ?
C3 C4 C5 C6 -0.1(5) . . . . ?
C3 C4 C5 C51 -178.5(3) . . . . ?
C2 C1 C6 C5 -1.9(6) . . . . ?
N11 C1 C6 C5 179.4(3) . . . . ?
C4 C5 C6 C1 2.5(5) . . . . ?
C51 C5 C6 C1 -179.1(3) . . . . ?
C12 N12 C11 N11 1.4(5) . . . . ?
Co1 N12 C11 N11 -166.4(3) . . . . ?
C13 N11 C11 N12 -1.5(5) . . . . ?
C1 N11 C11 N12 176.7(4) . . . . ?
C11 N12 C12 C13 -0.8(5) . . . . ?
Co1 N12 C12 C13 165.6(3) . . . . ?
N12 C12 C13 N11 -0.1(5) . . . . ?
C11 N11 C13 C12 0.9(5) . . . . ?
C1 N11 C13 C12 -177.2(4) . . . . ?
C32 N32 C31 N31 -0.7(4) . . . . ?
Co1 N32 C31 N31 175.8(2) 2_656 . . . ?
C33 N31 C31 N32 0.2(4) . . . . ?
C3 N31 C31 N32 -170.3(3) . . . . ?
C31 N32 C32 C33 1.0(4) . . . . ?
Co1 N32 C32 C33 -175.3(3) 2_656 . . . ?
N32 C32 C33 N31 -0.9(5) . . . . ?
C31 N31 C33 C32 0.4(4) . . . . ?
C3 N31 C33 C32 170.7(3) . . . . ?
Co1 O2 C51 O1 122.1(10) 4_556 . . . ?
Co1 O2 C51 C5 -58.8(12) 4_556 . . . ?
Co1 O1 C51 O2 -2.1(5) 1_556 . . . ?
Co1 O1 C51 C5 178.76(19) 1_556 . . . ?
C6 C5 C51 O2 -39.0(5) . . . . ?
C4 C5 C51 O2 139.4(3) . . . . ?
C6 C5 C51 O1 140.2(3) . . . . ?
C4 C5 C51 O1 -41.4(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.864
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.073

#====END


