# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1496243'
_audit_update_record             
;
2016-07-27 deposited with the CCDC.
2016-12-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H8 Co3 N6 O6, 4(H2 O) '
_chemical_formula_sum            'C14 H16 Co3 N6 O10'
_chemical_formula_weight         605.12

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
_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                   18.373(9)
_cell_length_b                   11.523(6)
_cell_length_c                   11.034(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.251(9)
_cell_angle_gamma                90.00
_cell_volume                     2330(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    2654
_cell_measurement_theta_min      2.84
_cell_measurement_theta_max      27.39

_exptl_crystal_description       prism
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1212
_exptl_absorpt_coefficient_mu    2.171
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.739
_exptl_absorpt_correction_T_max  0.859
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      200(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 APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5208
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_sigmaI/netI    0.0645
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.74
_diffrn_reflns_theta_max         24.99
_reflns_number_total             1961
_reflns_number_gt                1501
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_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)+(0.2200P)²+0.0200P] 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         1961
_refine_ls_number_parameters     151
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.1011
_refine_ls_R_factor_gt           0.0794
_refine_ls_wR_factor_ref         0.2833
_refine_ls_wR_factor_gt          0.2521
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.191
_refine_ls_shift/su_mean         0.015

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 0.0000 0.89567(9) 0.2500 0.0165(3) Uani 1 2 d S . .
Co2 Co 0.07530(4) 0.93022(7) -0.00715(6) 0.0216(2) Uani 1 1 d . . .
C1 C 0.1280(3) 0.7522(5) 0.1658(5) 0.0243(15) Uani 1 1 d . . .
C2 C 0.1954(3) 0.6876(5) 0.2210(5) 0.0239(14) Uani 1 1 d . . .
C3 C 0.2004(3) 0.6651(7) 0.3469(5) 0.0367(18) Uani 1 1 d . . .
H3 H 0.1614 0.6881 0.3936 0.044 Uiso 1 1 calc R . .
C4 C 0.2595(3) 0.6114(6) 0.4035(5) 0.0305(17) Uani 1 1 d . . .
H4 H 0.2633 0.5973 0.4886 0.037 Uiso 1 1 calc R . .
C5 C 0.3131(3) 0.5791(5) 0.3311(5) 0.0259(16) Uani 1 1 d . . .
C6 C 0.3105(3) 0.6019(5) 0.2085(5) 0.0245(15) Uani 1 1 d . . .
C7 C 0.2498(3) 0.6591(5) 0.1495(5) 0.0223(14) Uani 1 1 d . . .
H7 H 0.2472 0.6765 0.0651 0.027 Uiso 1 1 calc R . .
N1 N 0.3771(2) 0.5238(4) 0.3615(4) 0.0199(11) Uani 1 1 d . . .
N2 N 0.4115(2) 0.5131(4) 0.2600(4) 0.0189(11) Uani 1 1 d . . .
N3 N 0.3728(3) 0.5595(4) 0.1661(4) 0.0209(12) Uani 1 1 d . . .
O1 O -0.0204(2) 0.9136(4) 0.0676(3) 0.0198(10) Uani 1 1 d D . .
H1 H -0.0425(3) 0.8572(6) 0.0380(4) 0.030 Uiso 1 1 d RD . .
O2 O 0.0777(2) 0.7672(4) 0.2335(4) 0.0282(11) Uani 1 1 d . . .
O3 O 0.1303(2) 0.7862(4) 0.0570(3) 0.0276(11) Uani 1 1 d . . .
O4 O 0.9611(12) 0.712(3) 0.8719(16) 0.401(7) Uani 1 1 d U . .
O5 O 0.1201(18) 0.616(2) 0.812(2) 0.477(8) Uani 1 1 d U . .

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 0.0077(5) 0.0302(6) 0.0122(5) 0.000 0.0037(4) 0.000
Co2 0.0131(4) 0.0389(5) 0.0135(4) 0.0026(3) 0.0064(3) 0.0074(3)
C1 0.017(3) 0.038(3) 0.019(3) 0.000(3) 0.010(2) 0.001(3)
C2 0.017(3) 0.031(3) 0.024(3) 0.003(2) 0.004(2) 0.006(3)
C3 0.030(3) 0.065(5) 0.017(3) 0.006(3) 0.013(3) 0.001(4)
C4 0.020(3) 0.055(4) 0.017(3) -0.003(3) 0.007(3) 0.010(3)
C5 0.019(3) 0.038(3) 0.020(3) -0.005(2) -0.002(3) 0.003(3)
C6 0.021(3) 0.040(3) 0.013(3) -0.011(2) 0.006(2) -0.004(3)
C7 0.015(3) 0.033(3) 0.020(3) -0.004(2) 0.005(2) 0.009(3)
N1 0.014(2) 0.035(3) 0.012(2) -0.007(2) 0.0042(19) 0.003(2)
N2 0.016(2) 0.032(3) 0.009(2) -0.0031(19) 0.0004(18) 0.008(2)
N3 0.018(2) 0.028(3) 0.017(3) -0.0010(19) 0.004(2) 0.008(2)
O1 0.0130(18) 0.037(2) 0.0095(18) -0.0016(15) 0.0009(16) -0.0021(16)
O2 0.0171(19) 0.041(2) 0.027(2) 0.0101(18) 0.0080(18) 0.0167(19)
O3 0.021(2) 0.045(3) 0.017(2) 0.0051(18) 0.0091(17) 0.011(2)
O4 0.408(9) 0.397(10) 0.397(10) -0.007(7) 0.021(7) 0.024(7)
O5 0.475(10) 0.474(10) 0.482(11) -0.004(7) 0.040(7) 0.001(7)

_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 2.030(4) 2 ?
Co1 O1 2.030(4) . ?
Co1 O2 2.074(4) 2 ?
Co1 O2 2.074(4) . ?
Co1 N2 2.124(5) 3_455 ?
Co1 N2 2.124(5) 4 ?
Co2 O1 2.006(4) . ?
Co2 O3 2.042(4) . ?
Co2 N3 2.061(5) 7_565 ?
Co2 N1 2.074(5) 4 ?
Co2 O1 2.146(4) 5_575 ?
C1 O2 1.242(7) . ?
C1 O3 1.267(7) . ?
C1 C2 1.533(8) . ?
C2 C7 1.359(8) . ?
C2 C3 1.409(8) . ?
C3 C4 1.361(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.365(9) . ?
C4 H4 0.9500 . ?
C5 N1 1.357(8) . ?
C5 C6 1.375(8) . ?
C6 N3 1.359(8) . ?
C6 C7 1.412(8) . ?
C7 H7 0.9500 . ?
N1 N2 1.333(6) . ?
N1 Co2 2.074(4) 4_545 ?
N2 N3 1.326(6) . ?
N2 Co1 2.124(5) 3_545 ?
N3 Co2 2.061(5) 7_565 ?
O1 Co2 2.146(4) 5_575 ?
O1 H1 0.8211 . ?

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 168.3(2) 2 . ?
O1 Co1 O2 93.63(16) 2 2 ?
O1 Co1 O2 94.69(16) . 2 ?
O1 Co1 O2 94.69(16) 2 . ?
O1 Co1 O2 93.63(16) . . ?
O2 Co1 O2 88.9(2) 2 . ?
O1 Co1 N2 88.25(15) 2 3_455 ?
O1 Co1 N2 84.32(16) . 3_455 ?
O2 Co1 N2 85.17(17) 2 3_455 ?
O2 Co1 N2 173.54(17) . 3_455 ?
O1 Co1 N2 84.32(16) 2 4 ?
O1 Co1 N2 88.25(16) . 4 ?
O2 Co1 N2 173.54(17) 2 4 ?
O2 Co1 N2 85.17(17) . 4 ?
N2 Co1 N2 100.9(3) 3_455 4 ?
O1 Co2 O3 101.88(16) . . ?
O1 Co2 N3 146.17(17) . 7_565 ?
O3 Co2 N3 95.34(17) . 7_565 ?
O1 Co2 N1 93.61(17) . 4 ?
O3 Co2 N1 89.12(18) . 4 ?
N3 Co2 N1 115.74(18) 7_565 4 ?
O1 Co2 O1 78.57(17) . 5_575 ?
O3 Co2 O1 177.19(16) . 5_575 ?
N3 Co2 O1 85.64(17) 7_565 5_575 ?
N1 Co2 O1 88.08(17) 4 5_575 ?
O2 C1 O3 127.3(5) . . ?
O2 C1 C2 116.3(5) . . ?
O3 C1 C2 116.3(5) . . ?
C7 C2 C3 122.1(5) . . ?
C7 C2 C1 119.6(5) . . ?
C3 C2 C1 118.2(5) . . ?
C4 C3 C2 121.8(6) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C5 C4 C3 116.2(5) . . ?
C5 C4 H4 121.9 . . ?
C3 C4 H4 121.9 . . ?
N1 C5 C4 129.2(5) . . ?
N1 C5 C6 107.5(5) . . ?
C4 C5 C6 123.3(6) . . ?
N3 C6 C5 107.5(5) . . ?
N3 C6 C7 131.6(5) . . ?
C5 C6 C7 120.8(5) . . ?
C2 C7 C6 115.7(5) . . ?
C2 C7 H7 122.2 . . ?
C6 C7 H7 122.2 . . ?
N2 N1 C5 106.9(4) . . ?
N2 N1 Co2 113.9(3) . 4_545 ?
C5 N1 Co2 138.0(4) . 4_545 ?
N3 N2 N1 111.0(4) . . ?
N3 N2 Co1 125.8(3) . 3_545 ?
N1 N2 Co1 121.0(3) . 3_545 ?
N2 N3 C6 107.0(4) . . ?
N2 N3 Co2 115.6(3) . 7_565 ?
C6 N3 Co2 136.7(4) . 7_565 ?
Co2 O1 Co1 108.34(17) . . ?
Co2 O1 Co2 101.43(17) . 5_575 ?
Co1 O1 Co2 116.20(18) . 5_575 ?
Co2 O1 H1 109.6 . . ?
Co1 O1 H1 111.4 . . ?
Co2 O1 H1 109.4 5_575 . ?
C1 O2 Co1 134.3(4) . . ?
C1 O3 Co2 121.9(4) . . ?

_diffrn_measured_fraction_theta_max 0.959
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.959
_refine_diff_density_max         3.229
_refine_diff_density_min         -0.779
_refine_diff_density_rms         0.231
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_xb6871
_database_code_depnum_ccdc_archive 'CCDC 1496242'
_audit_update_record             
;
2016-07-27 deposited with the CCDC.
2016-12-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H8 Co3 N6 O6, 2(C3 H7 N O)'
_chemical_formula_sum            'C20 H22 Co3 N8 O8'
_chemical_formula_weight         679.25

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'
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  '
_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                   17.518(9)
_cell_length_b                   13.309(9)
_cell_length_c                   11.181(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.873(15)
_cell_angle_gamma                90.00
_cell_volume                     2593(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    428
_cell_measurement_theta_min      2.74
_cell_measurement_theta_max      21.62

_exptl_crystal_description       prism
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.740
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1372
_exptl_absorpt_coefficient_mu    1.958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.744
_exptl_absorpt_correction_T_max  0.889
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'

_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 APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6193
_diffrn_reflns_av_R_equivalents  0.1293
_diffrn_reflns_av_sigmaI/netI    0.1558
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.93
_diffrn_reflns_theta_max         25.00
_reflns_number_total             2282
_reflns_number_gt                1429
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_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)+(0.1549P)²+8.3516P] 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     SHELXL
_refine_ls_extinction_coef       0.0061(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2282
_refine_ls_number_parameters     184
_refine_ls_number_restraints     106
_refine_ls_R_factor_all          0.1488
_refine_ls_R_factor_gt           0.0971
_refine_ls_wR_factor_ref         0.2718
_refine_ls_wR_factor_gt          0.2432
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.045
_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 1.09134(12) 0.2500 0.0216(4) Uani 1 2 d S . .
Co2 Co 0.91929(6) 0.94188(9) -0.00149(10) 0.0238(3) Uani 1 1 d . . .
C1 C 0.6339(5) 0.7188(7) 0.1702(8) 0.029(2) Uani 1 1 d . . .
C2 C 0.6972(5) 0.7908(7) 0.2193(7) 0.031(2) Uani 1 1 d U . .
C3 C 0.7498(5) 0.8283(7) 0.1473(7) 0.029(2) Uani 1 1 d U . .
H3 H 0.7465 0.8124 0.0659 0.035 Uiso 1 1 calc R . .
C4 C 0.8084(5) 0.8912(6) 0.1996(7) 0.0256(19) Uani 1 1 d U . .
C5 C 0.8110(5) 0.9135(7) 0.3252(8) 0.029(2) Uani 1 1 d U . .
C6 C 0.7576(5) 0.8770(7) 0.3985(8) 0.033(2) Uani 1 1 d U . .
H6 H 0.7596 0.8934 0.4796 0.039 Uiso 1 1 calc R . .
C7 C 0.7017(5) 0.8151(7) 0.3432(8) 0.039(2) Uani 1 1 d U . .
H7 H 0.6654 0.7881 0.3891 0.046 Uiso 1 1 calc R . .
C8 C 0.8863(13) 0.5503(15) 0.3678(18) 0.167(10) Uani 1 1 d . . .
H8A H 0.8356 0.5245 0.3457 0.250 Uiso 1 1 calc R . .
H8B H 0.8906 0.5717 0.4502 0.250 Uiso 1 1 calc R . .
H8C H 0.9234 0.4987 0.3580 0.250 Uiso 1 1 calc R . .
C9 C 0.8863(12) 0.6198(15) 0.1754(17) 0.146(8) Uani 1 1 d . . .
H9A H 0.8898 0.5500 0.1549 0.220 Uiso 1 1 calc R . .
H9B H 0.9238 0.6573 0.1372 0.220 Uiso 1 1 calc R . .
H9C H 0.8359 0.6443 0.1486 0.220 Uiso 1 1 calc R . .
C10 C 0.9323(12) 0.7148(13) 0.3474(16) 0.121(7) Uani 1 1 d . . .
H10 H 0.9500 0.7626 0.2962 0.145 Uiso 1 1 calc R . .
N1 N 0.8730(4) 0.9741(5) 0.3531(6) 0.0247(17) Uani 1 1 d U . .
N2 N 0.9073(4) 0.9860(5) 0.2510(6) 0.0250(17) Uani 1 1 d U . .
N3 N 0.8700(4) 0.9388(5) 0.1602(6) 0.0275(18) Uani 1 1 d U . .
N4 N 0.8994(8) 0.6305(10) 0.2955(13) 0.100(4) Uani 1 1 d . . .
O1 O 0.5823(3) 0.7019(5) 0.2361(5) 0.0367(17) Uani 1 1 d . . .
O2 O 0.6369(3) 0.6830(5) 0.0634(5) 0.0306(16) Uani 1 1 d . . .
O3 O 0.9781(3) 1.0764(4) 0.0645(5) 0.0236(14) Uani 1 1 d DU . .
O4 O 0.9402(7) 0.7328(8) 0.4508(10) 0.108(4) Uani 1 1 d . . .
H3W H 0.951(2) 1.130(2) 0.061(6) 0.000(17) Uiso 1 1 d 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 0.0218(8) 0.0317(9) 0.0118(8) 0.000 0.0047(7) 0.000
Co2 0.0230(6) 0.0377(7) 0.0118(6) -0.0002(5) 0.0067(5) -0.0044(5)
C1 0.022(5) 0.035(5) 0.029(5) -0.004(4) -0.002(4) -0.004(4)
C2 0.037(5) 0.040(5) 0.017(4) -0.003(4) 0.007(4) -0.011(4)
C3 0.028(4) 0.049(5) 0.012(4) -0.005(4) 0.009(3) -0.006(4)
C4 0.027(4) 0.037(4) 0.012(4) 0.001(3) 0.000(3) -0.010(3)
C5 0.031(4) 0.038(5) 0.020(4) -0.003(3) 0.007(3) -0.011(3)
C6 0.034(4) 0.047(5) 0.022(4) -0.004(4) 0.022(3) -0.015(4)
C7 0.036(4) 0.060(5) 0.023(4) -0.004(4) 0.020(4) -0.013(4)
C8 0.25(2) 0.146(17) 0.117(16) 0.014(13) 0.076(16) -0.081(17)
C9 0.156(17) 0.166(17) 0.111(15) -0.053(13) -0.014(13) 0.064(15)
C10 0.170(17) 0.094(12) 0.102(13) -0.044(10) 0.029(13) 0.010(12)
N1 0.029(3) 0.039(4) 0.007(3) 0.001(3) 0.006(3) -0.003(3)
N2 0.017(3) 0.046(4) 0.012(3) -0.008(3) 0.005(3) -0.003(3)
N3 0.025(4) 0.040(4) 0.017(3) -0.003(3) 0.001(3) -0.007(3)
N4 0.104(9) 0.095(9) 0.108(10) -0.035(8) 0.043(8) -0.018(8)
O1 0.034(3) 0.055(4) 0.024(3) -0.005(3) 0.014(3) -0.017(3)
O2 0.031(3) 0.048(4) 0.016(3) -0.005(3) 0.015(3) -0.011(3)
O3 0.027(3) 0.040(3) 0.005(3) 0.008(2) 0.008(2) 0.015(3)
O4 0.128(9) 0.096(7) 0.099(8) -0.045(6) 0.004(7) -0.012(7)

_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 2.078(6) 3 ?
Co1 O1 2.078(6) 4_655 ?
Co1 O3 2.080(5) . ?
Co1 O3 2.080(5) 2_755 ?
Co1 N2 2.146(7) . ?
Co1 N2 2.146(7) 2_755 ?
Co2 O3 2.012(6) 5_775 ?
Co2 O2 2.018(6) 7_665 ?
Co2 N1 2.069(7) 6_575 ?
Co2 N3 2.082(7) . ?
Co2 O3 2.157(6) . ?
C1 O1 1.244(10) . ?
C1 O2 1.291(10) . ?
C1 C2 1.524(12) . ?
C2 C3 1.378(12) . ?
C2 C7 1.416(12) . ?
C3 C4 1.405(11) . ?
C3 H3 0.9300 . ?
C4 N3 1.362(11) . ?
C4 C5 1.431(12) . ?
C5 N1 1.363(11) . ?
C5 C6 1.393(12) . ?
C6 C7 1.377(12) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 N4 1.37(2) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 N4 1.35(2) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 O4 1.174(18) . ?
C10 N4 1.36(2) . ?
C10 H10 0.9300 . ?
N1 N2 1.353(9) . ?
N1 Co2 2.069(7) 6_576 ?
N2 N3 1.311(9) . ?
O1 Co1 2.078(6) 3_445 ?
O2 Co2 2.018(6) 7_665 ?
O3 Co2 2.012(6) 5_775 ?
O3 H3W 0.849(18) . ?

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 89.8(4) 3 4_655 ?
O1 Co1 O3 93.0(2) 3 . ?
O1 Co1 O3 94.8(2) 4_655 . ?
O1 Co1 O3 94.8(2) 3 2_755 ?
O1 Co1 O3 93.0(2) 4_655 2_755 ?
O3 Co1 O3 169.0(3) . 2_755 ?
O1 Co1 N2 174.0(2) 3 . ?
O1 Co1 N2 86.0(3) 4_655 . ?
O3 Co1 N2 83.1(2) . . ?
O3 Co1 N2 89.7(2) 2_755 . ?
O1 Co1 N2 86.0(3) 3 2_755 ?
O1 Co1 N2 174.0(2) 4_655 2_755 ?
O3 Co1 N2 89.7(2) . 2_755 ?
O3 Co1 N2 83.1(2) 2_755 2_755 ?
N2 Co1 N2 98.4(4) . 2_755 ?
O3 Co2 O2 101.7(2) 5_775 7_665 ?
O3 Co2 N1 94.7(2) 5_775 6_575 ?
O2 Co2 N1 92.1(3) 7_665 6_575 ?
O3 Co2 N3 140.1(2) 5_775 . ?
O2 Co2 N3 92.9(3) 7_665 . ?
N1 Co2 N3 121.9(3) 6_575 . ?
O3 Co2 O3 78.9(2) 5_775 . ?
O2 Co2 O3 179.3(2) 7_665 . ?
N1 Co2 O3 87.4(2) 6_575 . ?
N3 Co2 O3 86.9(2) . . ?
O1 C1 O2 125.5(8) . . ?
O1 C1 C2 116.5(7) . . ?
O2 C1 C2 118.0(7) . . ?
C3 C2 C7 121.0(8) . . ?
C3 C2 C1 121.5(7) . . ?
C7 C2 C1 117.5(8) . . ?
C2 C3 C4 118.5(8) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 H3 120.8 . . ?
N3 C4 C3 135.4(8) . . ?
N3 C4 C5 105.9(7) . . ?
C3 C4 C5 118.7(8) . . ?
N1 C5 C6 129.7(8) . . ?
N1 C5 C4 107.0(7) . . ?
C6 C5 C4 123.3(8) . . ?
C7 C6 C5 115.7(8) . . ?
C7 C6 H6 122.2 . . ?
C5 C6 H6 122.2 . . ?
C6 C7 C2 122.8(8) . . ?
C6 C7 H7 118.6 . . ?
C2 C7 H7 118.6 . . ?
N4 C8 H8A 109.5 . . ?
N4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N4 C9 H9A 109.5 . . ?
N4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O4 C10 N4 126.1(18) . . ?
O4 C10 H10 117.0 . . ?
N4 C10 H10 117.0 . . ?
N2 N1 C5 106.8(6) . . ?
N2 N1 Co2 115.3(5) . 6_576 ?
C5 N1 Co2 137.6(6) . 6_576 ?
N3 N2 N1 111.6(6) . . ?
N3 N2 Co1 128.9(5) . . ?
N1 N2 Co1 118.9(5) . . ?
N2 N3 C4 108.8(7) . . ?
N2 N3 Co2 116.3(5) . . ?
C4 N3 Co2 134.6(6) . . ?
C9 N4 C10 122.3(16) . . ?
C9 N4 C8 118.9(16) . . ?
C10 N4 C8 118.5(16) . . ?
C1 O1 Co1 136.4(6) . 3_445 ?
C1 O2 Co2 123.9(5) . 7_665 ?
Co2 O3 Co1 106.3(2) 5_775 . ?
Co2 O3 Co2 101.1(2) 5_775 . ?
Co1 O3 Co2 117.0(3) . . ?
Co2 O3 H3W 126(3) 5_775 . ?
Co1 O3 H3W 90(4) . . ?
Co2 O3 H3W 116(3) . . ?

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
O3 H3W O4 0.849(18) 2.20(4) 2.887(11) 137(5) 6_575
O3 H3W O1 0.849(18) 2.58(6) 3.061(8) 117(5) 4_655

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.502
_refine_diff_density_min         -0.805
_refine_diff_density_rms         0.236
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1496244'
_audit_update_record             
;
2016-07-27 deposited with the CCDC.
2016-12-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ' C14 H8 Co3 N6 O6, C2 H6 O '
_chemical_formula_sum            'C16 H14 Co3 N6 O7'
_chemical_formula_weight         579.12

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  '
_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                   18.280(3)
_cell_length_b                   11.9163(18)
_cell_length_c                   11.0923(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.040(2)
_cell_angle_gamma                90.00
_cell_volume                     2410.3(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1450
_cell_measurement_theta_min      2.80
_cell_measurement_theta_max      25.88

_exptl_crystal_description       prism
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1156
_exptl_absorpt_coefficient_mu    2.086
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.694
_exptl_absorpt_correction_T_max  0.882
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'

_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 APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6359
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_sigmaI/netI    0.0598
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.04
_diffrn_reflns_theta_max         26.09
_reflns_number_total             2387
_reflns_number_gt                1960
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_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)+(0.1200P)²+0.5000P] 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         2387
_refine_ls_number_parameters     163
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0555
_refine_ls_wR_factor_ref         0.1819
_refine_ls_wR_factor_gt          0.1688
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.070
_refine_ls_shift/su_mean         0.003

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 0.5000 0.39937(6) 0.2500 0.01715(17) Uani 1 2 d S . .
Co2 Co 0.57704(3) 0.43290(5) -0.00434(4) 0.02031(14) Uani 1 1 d . . .
C1 C 0.6300(2) 0.2600(4) 0.1676(3) 0.0255(9) Uani 1 1 d . . .
C2 C 0.6956(2) 0.1942(4) 0.2214(3) 0.0269(10) Uani 1 1 d . . .
C3 C 0.7508(2) 0.1618(4) 0.1500(3) 0.0256(10) Uani 1 1 d . . .
H3 H 0.7485 0.1765 0.0675 0.031 Uiso 1 1 calc R . .
C4 C 0.8106(2) 0.1053(4) 0.2086(3) 0.0227(9) Uani 1 1 d . . .
C5 C 0.8130(2) 0.0813(4) 0.3308(3) 0.0257(10) Uani 1 1 d . . .
C6 C 0.7572(2) 0.1140(4) 0.4035(4) 0.0347(12) Uani 1 1 d . . .
H6 H 0.7594 0.0988 0.4860 0.042 Uiso 1 1 calc R . .
C7 C 0.6992(2) 0.1696(4) 0.3460(4) 0.0376(12) Uani 1 1 d . . .
H7 H 0.6606 0.1920 0.3909 0.045 Uiso 1 1 calc R . .
C8 C 0.4193(9) 0.1352(17) 0.7330(12) 0.522(5) Uani 0.50 1 d PDU . .
C9 C 0.4579(14) 0.1481(16) 0.8486(15) 0.347(4) Uani 0.50 1 d PDU . .
N1 N 0.87299(18) 0.0622(3) 0.1652(3) 0.0244(8) Uani 1 1 d . . .
N2 N 0.91108(16) 0.0160(3) 0.2589(3) 0.0241(8) Uani 1 1 d . . .
N3 N 0.87712(17) 0.0258(3) 0.3602(3) 0.0237(8) Uani 1 1 d . . .
O1 O 0.47979(14) 0.4144(2) 0.0667(2) 0.0211(6) Uani 1 1 d D . .
O2 O 0.63150(15) 0.2941(3) 0.0588(2) 0.0311(7) Uani 1 1 d . . .
O3 O 0.57891(15) 0.2760(3) 0.2353(3) 0.0330(8) Uani 1 1 d . . .
O4 O 0.4815(10) 0.2477(10) 0.8901(11) 0.304(8) Uani 0.50 1 d PD . .
H1 H 0.4567(18) 0.355(2) 0.047(5) 0.068(19) Uiso 1 1 d 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 0.0120(3) 0.0294(4) 0.0103(3) 0.000 0.0019(2) 0.000
Co2 0.0152(3) 0.0359(3) 0.0102(2) 0.0015(2) 0.00322(19) 0.0049(2)
C1 0.0222(18) 0.032(2) 0.0237(18) 0.0028(17) 0.0076(15) 0.0076(18)
C2 0.0211(18) 0.037(2) 0.0232(19) 0.0050(17) 0.0059(15) 0.0049(18)
C3 0.0255(19) 0.040(2) 0.0123(16) 0.0033(16) 0.0045(14) 0.0110(19)
C4 0.0200(18) 0.036(2) 0.0128(16) 0.0013(16) 0.0045(14) 0.0054(17)
C5 0.0176(18) 0.043(2) 0.0165(18) 0.0002(17) -0.0016(15) 0.0058(18)
C6 0.032(2) 0.060(3) 0.0133(18) 0.0017(19) 0.0104(16) 0.016(2)
C7 0.031(2) 0.063(3) 0.0201(19) 0.006(2) 0.0090(16) 0.017(2)
C8 0.523(5) 0.520(6) 0.522(6) 0.001(4) 0.037(4) 0.001(4)
C9 0.347(5) 0.345(6) 0.347(6) -0.002(4) 0.024(4) 0.000(4)
N1 0.0199(16) 0.039(2) 0.0145(15) 0.0022(13) 0.0007(13) 0.0103(15)
N2 0.0193(15) 0.042(2) 0.0107(14) 0.0033(14) 0.0002(12) 0.0056(16)
N3 0.0191(15) 0.041(2) 0.0112(14) -0.0018(14) 0.0030(12) 0.0074(15)
O1 0.0190(13) 0.0291(14) 0.0151(12) 0.0002(11) 0.0001(10) 0.0002(12)
O2 0.0279(14) 0.0445(18) 0.0214(14) 0.0046(13) 0.0053(11) 0.0171(14)
O3 0.0239(13) 0.0468(19) 0.0296(15) 0.0080(13) 0.0121(12) 0.0158(14)
O4 0.55(2) 0.212(11) 0.122(8) -0.118(7) -0.195(11) 0.278(12)

_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 2.049(3) . ?
Co1 O1 2.049(3) 2_655 ?
Co1 O3 2.074(3) 2_655 ?
Co1 O3 2.074(3) . ?
Co1 N2 2.146(3) 3_455 ?
Co1 N2 2.146(3) 4_655 ?
Co2 O1 2.007(3) . ?
Co2 O2 2.030(3) . ?
Co2 N1 2.061(3) 7_655 ?
Co2 N3 2.072(3) 4_655 ?
Co2 O1 2.183(3) 5_665 ?
C1 O3 1.254(5) . ?
C1 O2 1.275(5) . ?
C1 C2 1.520(6) . ?
C2 C3 1.382(5) . ?
C2 C7 1.410(6) . ?
C3 C4 1.403(5) . ?
C3 H3 0.9300 . ?
C4 N1 1.369(5) . ?
C4 C5 1.383(5) . ?
C5 N3 1.365(5) . ?
C5 C6 1.398(6) . ?
C6 C7 1.370(6) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.428(10) . ?
C9 O4 1.333(16) . ?
N1 N2 1.329(4) . ?
N1 Co2 2.061(3) 7_655 ?
N2 N3 1.327(4) . ?
N2 Co1 2.146(3) 3_545 ?
N3 Co2 2.072(3) 4_645 ?
O1 Co2 2.183(3) 5_665 ?
O1 H1 0.843(18) . ?

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 169.97(16) . 2_655 ?
O1 Co1 O3 93.57(11) . 2_655 ?
O1 Co1 O3 93.54(11) 2_655 2_655 ?
O1 Co1 O3 93.54(11) . . ?
O1 Co1 O3 93.57(11) 2_655 . ?
O3 Co1 O3 89.71(17) 2_655 . ?
O1 Co1 N2 84.53(11) . 3_455 ?
O1 Co1 N2 88.98(11) 2_655 3_455 ?
O3 Co1 N2 85.54(13) 2_655 3_455 ?
O3 Co1 N2 174.75(12) . 3_455 ?
O1 Co1 N2 88.98(11) . 4_655 ?
O1 Co1 N2 84.53(11) 2_655 4_655 ?
O3 Co1 N2 174.75(12) 2_655 4_655 ?
O3 Co1 N2 85.54(13) . 4_655 ?
N2 Co1 N2 99.28(19) 3_455 4_655 ?
O1 Co2 O2 101.62(11) . . ?
O1 Co2 N1 143.29(12) . 7_655 ?
O2 Co2 N1 94.89(12) . 7_655 ?
O1 Co2 N3 94.42(11) . 4_655 ?
O2 Co2 N3 90.42(13) . 4_655 ?
N1 Co2 N3 118.20(13) 7_655 4_655 ?
O1 Co2 O1 78.52(11) . 5_665 ?
O2 Co2 O1 177.93(11) . 5_665 ?
N1 Co2 O1 86.12(12) 7_655 5_665 ?
N3 Co2 O1 87.51(12) 4_655 5_665 ?
O3 C1 O2 125.8(4) . . ?
O3 C1 C2 116.3(3) . . ?
O2 C1 C2 117.9(3) . . ?
C3 C2 C7 121.3(4) . . ?
C3 C2 C1 120.5(3) . . ?
C7 C2 C1 118.2(4) . . ?
C2 C3 C4 116.4(3) . . ?
C2 C3 H3 121.8 . . ?
C4 C3 H3 121.8 . . ?
N1 C4 C5 107.4(3) . . ?
N1 C4 C3 131.1(3) . . ?
C5 C4 C3 121.5(3) . . ?
N3 C5 C4 107.5(3) . . ?
N3 C5 C6 130.2(4) . . ?
C4 C5 C6 122.3(4) . . ?
C7 C6 C5 116.0(4) . . ?
C7 C6 H6 122.0 . . ?
C5 C6 H6 122.0 . . ?
C6 C7 C2 122.5(4) . . ?
C6 C7 H7 118.7 . . ?
C2 C7 H7 118.7 . . ?
O4 C9 C8 122.2(14) . . ?
N2 N1 C4 106.5(3) . . ?
N2 N1 Co2 116.7(2) . 7_655 ?
C4 N1 Co2 136.5(3) . 7_655 ?
N3 N2 N1 112.1(3) . . ?
N3 N2 Co1 119.8(2) . 3_545 ?
N1 N2 Co1 126.1(2) . 3_545 ?
N2 N3 C5 106.6(3) . . ?
N2 N3 Co2 114.7(2) . 4_645 ?
C5 N3 Co2 137.4(3) . 4_645 ?
Co2 O1 Co1 107.25(12) . . ?
Co2 O1 Co2 101.48(11) . 5_665 ?
Co1 O1 Co2 115.84(12) . 5_665 ?
Co2 O1 H1 115(3) . . ?
Co1 O1 H1 104(4) . . ?
Co2 O1 H1 113(3) 5_665 . ?
C1 O2 Co2 122.9(3) . . ?
C1 O3 Co1 134.9(3) . . ?

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
O1 H1 O4 0.843(18) 2.23(4) 2.792(11) 124(4) 1_554

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        26.09
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.960
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.176
