# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_co53
_database_code_depnum_ccdc_archive 'CCDC 1867783'
loop_
_audit_author_name
_audit_author_address
'Joanna Palion-Gazda'
;University of Silesia
Poland
;
_audit_update_record             
;
2018-09-14 deposited with the CCDC.	2019-10-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        {[Co(dca)2(NH2pyz)2].H2O}n
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H10 Co N12, H2 O'
_chemical_formula_sum            'C12 H12 Co N12 O'
_chemical_formula_weight         399.27

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'
Co Co 0.3494 0.9721 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           52
_space_group_name_H-M_alt        'P n n a'
_space_group_name_Hall           '-P 2a 2bc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   13.5668(6)
_cell_length_b                   12.9364(6)
_cell_length_c                   9.2522(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1623.81(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    295.0(2)
_cell_measurement_reflns_used    2092
_cell_measurement_theta_min      4.0430
_cell_measurement_theta_max      29.1080

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_F_000             812
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.177
_exptl_crystal_size_mid          0.112
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.090
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.86017
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   'Blessing, Acta Cryst. A51 (1995) 33-38'
_exptl_special_details           ?
_diffrn_ambient_temperature      295.0(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Oxford Diffraction Gemini A Ultra'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4437
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.391
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             1441
_reflns_number_gt                1190
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlis CCD v. 1.163 (UNIL IC & KUMA 2000)'
_computing_cell_refinement       'CrysAlis CCD v. 1.163 (UNIL IC & KUMA 2000)'
_computing_data_reduction        'CrysAlis CCD v. 1.163 (UNIL IC & KUMA 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    
'Mercury (Macrae, J.Appl.Cryst. 41 (2008) 466-470'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0409P)²+0.4353P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1441
_refine_ls_number_parameters     123
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0293
_refine_ls_wR_factor_ref         0.0789
_refine_ls_wR_factor_gt          0.0742
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.36332(15) 0.36668(17) 0.4626(2) 0.0328(5) Uani 1 1 d . . . . .
H1 H 0.3567 0.2995 0.4282 0.039 Uiso 1 1 calc R U . . .
C2 C 0.36487(16) 0.44773(18) 0.3636(2) 0.0356(5) Uani 1 1 d . . . . .
C3 C 0.38166(17) 0.55926(18) 0.5517(3) 0.0410(6) Uani 1 1 d . . . . .
H3 H 0.3880 0.6262 0.5870 0.049 Uiso 1 1 calc R U . . .
C4 C 0.38065(16) 0.47952(17) 0.6485(3) 0.0347(5) Uani 1 1 d . . . . .
H4 H 0.3868 0.4935 0.7467 0.042 Uiso 1 1 calc R U . . .
C98 C 0.54135(16) 0.14714(15) 0.5533(2) 0.0269(5) Uani 1 1 d . . . . .
C99 C 0.18694(16) 0.14644(16) 0.5719(2) 0.0270(5) Uani 1 1 d . . . . .
N1 N 0.37094(12) 0.38136(13) 0.60398(18) 0.0268(4) Uani 1 1 d . . . . .
N2 N 0.37389(14) 0.54598(15) 0.4074(2) 0.0401(5) Uani 1 1 d . . . . .
N3 N 0.36022(18) 0.42655(19) 0.2191(2) 0.0589(7) Uani 1 1 d . . . . .
H3A H 0.3151 0.3809 0.2023 0.071 Uiso 1 1 d R U . . .
H3B H 0.3456 0.4826 0.1731 0.071 Uiso 1 1 d R U . . .
N97 N 0.47651(13) 0.17970(13) 0.61837(18) 0.0320(4) Uani 1 1 d . . . . .
N98 N 0.61142(14) 0.09833(15) 0.4845(2) 0.0414(5) Uani 1 1 d . . . . .
N99 N 0.25685(13) 0.17822(14) 0.62541(18) 0.0338(4) Uani 1 1 d . . . . .
Co1 Co 0.36866(3) 0.2500 0.7500 0.02176(16) Uani 1 2 d S T P . .
O1 O 0.29692(19) 0.7500 0.2500 0.0474(6) Uani 1 2 d GS T P . .
H1A H 0.3254 0.8059 0.2258 0.071 Uiso 0.5 1 d G U P . .
H1B H 0.3313 0.7191 0.3134 0.071 Uiso 0.5 1 d G U P . .


_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
C1 N1 1.325(3) . ?
C1 C2 1.392(3) . ?
C2 N2 1.340(3) . ?
C2 N3 1.366(3) . ?
C3 N2 1.350(3) . ?
C3 C4 1.366(3) . ?
C4 N1 1.341(3) . ?
C98 N97 1.146(3) . ?
C98 N98 1.307(3) . ?
C99 N99 1.146(3) . ?
C99 N98 1.307(3) 6_556 ?
N1 Co1 2.1712(17) . ?
N97 Co1 2.1098(18) . ?
N98 C99 1.307(3) 6_656 ?
N99 Co1 2.1194(18) . ?
Co1 N97 2.1098(18) 3_556 ?
Co1 N99 2.1194(18) 3_556 ?
Co1 N1 2.1712(17) 3_556 ?

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
N1 C1 C2 122.7(2) . . ?
N2 C2 N3 119.4(2) . . ?
N2 C2 C1 121.1(2) . . ?
N3 C2 C1 119.5(2) . . ?
N2 C3 C4 123.5(2) . . ?
N1 C4 C3 121.0(2) . . ?
N97 C98 N98 172.6(2) . . ?
N99 C99 N98 172.6(2) . 6_556 ?
C1 N1 C4 116.50(19) . . ?
C1 N1 Co1 120.04(14) . . ?
C4 N1 Co1 123.45(15) . . ?
C2 N2 C3 115.3(2) . . ?
C98 N97 Co1 173.67(17) . . ?
C98 N98 C99 122.31(19) . 6_656 ?
C99 N99 Co1 169.84(18) . . ?
N97 Co1 N97 92.18(10) 3_556 . ?
N97 Co1 N99 89.63(7) 3_556 3_556 ?
N97 Co1 N99 177.67(7) . 3_556 ?
N97 Co1 N99 177.67(7) 3_556 . ?
N97 Co1 N99 89.63(7) . . ?
N99 Co1 N99 88.60(10) 3_556 . ?
N97 Co1 N1 90.68(6) 3_556 . ?
N97 Co1 N1 88.18(6) . . ?
N99 Co1 N1 90.33(6) 3_556 . ?
N99 Co1 N1 90.84(6) . . ?
N97 Co1 N1 88.18(6) 3_556 3_556 ?
N97 Co1 N1 90.68(6) . 3_556 ?
N99 Co1 N1 90.84(6) 3_556 3_556 ?
N99 Co1 N1 90.33(6) . 3_556 ?
N1 Co1 N1 178.36(9) . 3_556 ?

_refine_diff_density_max         0.293
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.051

_shelxl_version_number           2014-3


_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_co47a
_database_code_depnum_ccdc_archive 'CCDC 1867784'
loop_
_audit_author_name
_audit_author_address
'Joanna Palion-Gazda'
;University of Silesia
Poland
;
_audit_update_record             
;
2018-09-14 deposited with the CCDC.	2019-10-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        '[Co3(dca)6(HOpyz)5(H2O)2]n'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H23 Co3 N28 O7'
_chemical_formula_sum            'C32 H23 Co3 N28 O7'
_chemical_formula_weight         1088.57

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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.9942(3)
_cell_length_b                   12.0232(4)
_cell_length_c                   12.8819(6)
_cell_angle_alpha                93.330(3)
_cell_angle_beta                 95.046(4)
_cell_angle_gamma                95.499(3)
_cell_volume                     1071.70(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    295.0(2)
_cell_measurement_reflns_used    4608
_cell_measurement_theta_min      3.7020
_cell_measurement_theta_max      28.8560

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_F_000             548
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.158
_exptl_crystal_size_mid          0.112
_exptl_crystal_size_min          0.099
_exptl_absorpt_coefficient_mu    1.231
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.67667
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   'Blessing, Acta Cryst. A51 (1995) 33-38'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295.0(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Oxford Diffraction Gemini A Ultra'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7963
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.412
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3781
_reflns_number_gt                3275
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlis CCD v. 1.163 (UNIL IC & KUMA 2000)'
_computing_cell_refinement       'CrysAlis CCD v. 1.163 (UNIL IC & KUMA 2000)'
_computing_data_reduction        'CrysAlis CCD v. 1.163 (UNIL IC & KUMA 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    
'Mercury (Macrae, J.Appl.Cryst. 41 (2008) 466-470'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0298P)²+0.4181P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3781
_refine_ls_number_parameters     333
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0304
_refine_ls_wR_factor_ref         0.0703
_refine_ls_wR_factor_gt          0.0676
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4714(3) 0.07822(18) 0.38759(18) 0.0281(5) Uani 1 1 d . . . . .
H1 H 0.4086 0.0277 0.3353 0.034 Uiso 1 1 calc R U . . .
C2 C 0.3588(4) 0.11946(18) 0.46706(17) 0.0275(5) Uani 1 1 d . . . . .
C3 C 0.6515(4) 0.2280(2) 0.53459(19) 0.0357(6) Uani 1 1 d . . . . .
H3 H 0.7158 0.2807 0.5845 0.043 Uiso 1 1 calc R U . . .
C4 C 0.7489(4) 0.18100(19) 0.46094(18) 0.0330(6) Uani 1 1 d . . . . .
H4 H 0.8814 0.1990 0.4623 0.040 Uiso 1 1 calc R U . . .
C5 C 1.0468(4) -0.0546(2) 0.08377(18) 0.0338(6) Uani 1 1 d . . . . .
C6 C 0.8722(4) 0.0721(2) 0.00854(19) 0.0389(6) Uani 1 1 d . . . . .
H6 H 0.7827 0.1243 0.0118 0.047 Uiso 1 1 calc R U . . .
C7 C -0.1025(4) 0.60920(18) 0.20895(18) 0.0305(5) Uani 1 1 d . . . . .
H7 H -0.0470 0.6730 0.1813 0.037 Uiso 1 1 calc R U . . .
C8 C -0.1698(4) 0.62191(19) 0.31050(19) 0.0327(6) Uani 1 1 d . . . . .
C9 C -0.2598(4) 0.4253(2) 0.2873(2) 0.0442(7) Uani 1 1 d . . . . .
H9 H -0.3149 0.3604 0.3134 0.053 Uiso 1 1 calc R U . . .
C10 C -0.1955(4) 0.42113(19) 0.1931(2) 0.0369(6) Uani 1 1 d . . . . .
H10 H -0.2068 0.3530 0.1540 0.044 Uiso 1 1 calc R U . . .
C94 C 1.1236(4) 0.2545(2) 0.29054(18) 0.0325(6) Uani 1 1 d . . . . .
C95 C 1.2688(4) 0.4142(2) 0.3735(2) 0.0491(7) Uani 1 1 d . . . . .
C96 C 0.5350(4) -0.1832(2) 0.20115(19) 0.0349(6) Uani 1 1 d . . . . .
C97 C 0.3481(4) -0.3371(2) 0.1217(2) 0.0375(6) Uani 1 1 d . . . . .
C98 C 0.4615(4) 0.17784(19) 0.11041(19) 0.0325(6) Uani 1 1 d . . . . .
C99 C 0.2362(4) 0.2920(2) 0.04861(19) 0.0349(6) Uani 1 1 d . . . . .
N1 N 0.6549(3) 0.10667(15) 0.38364(14) 0.0275(4) Uani 1 1 d . . . . .
N2 N 0.4597(3) 0.19871(16) 0.53606(16) 0.0319(5) Uani 1 1 d . . . . .
N3 N 0.9157(3) 0.01807(15) 0.09346(14) 0.0275(4) Uani 1 1 d . . . . .
N4 N -0.1134(3) 0.51485(14) 0.15253(15) 0.0270(4) Uani 1 1 d . . . . .
N5 N -0.2449(4) 0.52412(18) 0.34531(19) 0.0417(6) Uani 1 1 d . . . . .
N91 N 0.9989(3) 0.18601(16) 0.26709(16) 0.0354(5) Uani 1 1 d . . . . .
N92 N 1.2753(3) 0.32555(19) 0.3118(2) 0.0528(7) Uani 1 1 d . . . . .
N93 N 1.2816(5) 0.4936(3) 0.4278(2) 0.0876(11) Uani 1 1 d . . . . .
N94 N 0.6033(3) -0.09288(17) 0.21605(16) 0.0348(5) Uani 1 1 d . . . . .
N95 N 0.4674(4) -0.2877(2) 0.1976(2) 0.0667(8) Uani 1 1 d . . . . .
N96 N 0.2429(3) -0.39029(17) 0.06182(17) 0.0390(5) Uani 1 1 d . . . . .
N97 N 0.5820(3) 0.14364(17) 0.16114(16) 0.0360(5) Uani 1 1 d . . . . .
N98 N 0.3297(4) 0.2047(2) 0.0428(2) 0.0672(8) Uani 1 1 d . . . . .
N99 N 0.1411(3) 0.36329(17) 0.04267(16) 0.0376(5) Uani 1 1 d . . . . .
O1 O 0.1875(2) 0.08831(14) 0.47452(13) 0.0373(4) Uani 1 1 d . . . . .
O2 O 1.1016(6) -0.1174(3) 0.1618(3) 0.0543(16) Uani 0.515(6) 1 d . . P A -1
H2 H 1.0665 -0.0920 0.2166 0.081 Uiso 0.515(6) 1 calc R U P A -1
O3 O -0.1612(3) 0.71264(14) 0.36337(14) 0.0444(5) Uani 1 1 d . . . . .
O99 O 0.9760(2) -0.04441(13) 0.32554(12) 0.0335(4) Uani 1 1 d . . . . .
H99A H 0.9106 -0.1021 0.3484 0.050 Uiso 1 1 d R U . . .
H99B H 1.0386 -0.0053 0.3795 0.050 Uiso 1 1 d R U . . .
Co1 Co 0.78429(4) 0.05564(2) 0.23906(2) 0.02300(10) Uani 1 1 d . . . . .
Co2 Co 0.0000 0.5000 0.0000 0.02200(12) Uani 1 2 d S . P . .
H2N H 0.395(4) 0.228(2) 0.581(2) 0.049(9) Uiso 1 1 d . . . . .
H5N H -0.279(4) 0.525(2) 0.403(2) 0.039(8) Uiso 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
C1 N1 1.302(3) . ?
C1 C2 1.439(3) . ?
C1 H1 0.9300 . ?
C2 O1 1.234(3) . ?
C2 N2 1.363(3) . ?
C3 C4 1.345(3) . ?
C3 N2 1.356(3) . ?
C3 H3 0.9300 . ?
C4 N1 1.375(3) . ?
C4 H4 0.9300 . ?
C5 N3 1.335(3) . ?
C5 O2 1.342(4) . ?
C5 C6 1.375(3) 2_755 ?
C6 N3 1.332(3) . ?
C6 C5 1.375(3) 2_755 ?
C6 H6 0.9300 . ?
C7 N4 1.303(3) . ?
C7 C8 1.434(3) . ?
C7 H7 0.9300 . ?
C8 O3 1.246(3) . ?
C8 N5 1.358(3) . ?
C9 C10 1.330(3) . ?
C9 N5 1.357(3) . ?
C9 H9 0.9300 . ?
C10 N4 1.368(3) . ?
C10 H10 0.9300 . ?
C94 N91 1.148(3) . ?
C94 N92 1.296(3) . ?
C95 N93 1.142(4) . ?
C95 N92 1.299(4) . ?
C96 N94 1.142(3) . ?
C96 N95 1.297(3) . ?
C97 N96 1.140(3) . ?
C97 N95 1.304(3) . ?
C98 N97 1.143(3) . ?
C98 N98 1.289(3) . ?
C99 N99 1.136(3) . ?
C99 N98 1.292(3) . ?
N1 Co1 2.2213(18) . ?
N2 H2N 0.84(3) . ?
N3 Co1 2.2024(18) . ?
N4 Co2 2.1868(19) . ?
N5 H5N 0.80(3) . ?
N91 Co1 2.056(2) . ?
N94 Co1 2.078(2) . ?
N96 Co2 2.114(2) 1_545 ?
N97 Co1 2.071(2) . ?
N99 Co2 2.073(2) . ?
O2 H2 0.8200 . ?
O99 Co1 2.1653(16) . ?
O99 H99A 0.8744 . ?
O99 H99B 0.8748 . ?
Co2 N99 2.073(2) 2_565 ?
Co2 N96 2.114(2) 2 ?
Co2 N96 2.114(2) 1_565 ?
Co2 N4 2.1868(19) 2_565 ?

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
N1 C1 C2 124.7(2) . . ?
N1 C1 H1 117.7 . . ?
C2 C1 H1 117.7 . . ?
O1 C2 N2 121.6(2) . . ?
O1 C2 C1 125.0(2) . . ?
N2 C2 C1 113.4(2) . . ?
C4 C3 N2 120.1(2) . . ?
C4 C3 H3 120.0 . . ?
N2 C3 H3 120.0 . . ?
C3 C4 N1 120.8(2) . . ?
C3 C4 H4 119.6 . . ?
N1 C4 H4 119.6 . . ?
N3 C5 O2 122.1(2) . . ?
N3 C5 C6 121.4(2) . 2_755 ?
O2 C5 C6 116.4(2) . 2_755 ?
N3 C6 C5 123.3(2) . 2_755 ?
N3 C6 H6 118.4 . . ?
C5 C6 H6 118.4 2_755 . ?
N4 C7 C8 124.8(2) . . ?
N4 C7 H7 117.6 . . ?
C8 C7 H7 117.6 . . ?
O3 C8 N5 122.1(2) . . ?
O3 C8 C7 124.4(2) . . ?
N5 C8 C7 113.4(2) . . ?
C10 C9 N5 120.0(2) . . ?
C10 C9 H9 120.0 . . ?
N5 C9 H9 120.0 . . ?
C9 C10 N4 121.5(2) . . ?
C9 C10 H10 119.3 . . ?
N4 C10 H10 119.3 . . ?
N91 C94 N92 174.2(3) . . ?
N93 C95 N92 173.6(4) . . ?
N94 C96 N95 171.9(3) . . ?
N96 C97 N95 172.4(3) . . ?
N97 C98 N98 171.3(3) . . ?
N99 C99 N98 171.5(3) . . ?
C1 N1 C4 118.0(2) . . ?
C1 N1 Co1 117.63(15) . . ?
C4 N1 Co1 123.51(15) . . ?
C3 N2 C2 122.7(2) . . ?
C3 N2 H2N 122(2) . . ?
C2 N2 H2N 116(2) . . ?
C6 N3 C5 115.3(2) . . ?
C6 N3 Co1 120.51(16) . . ?
C5 N3 Co1 124.17(15) . . ?
C7 N4 C10 117.6(2) . . ?
C7 N4 Co2 123.08(15) . . ?
C10 N4 Co2 119.33(15) . . ?
C9 N5 C8 122.7(2) . . ?
C9 N5 H5N 119.1(19) . . ?
C8 N5 H5N 118.2(19) . . ?
C94 N91 Co1 174.0(2) . . ?
C94 N92 C95 120.2(2) . . ?
C96 N94 Co1 167.2(2) . . ?
C96 N95 C97 123.8(2) . . ?
C97 N96 Co2 159.4(2) . 1_545 ?
C98 N97 Co1 170.2(2) . . ?
C98 N98 C99 126.8(2) . . ?
C99 N99 Co2 166.4(2) . . ?
C5 O2 H2 109.5 . . ?
Co1 O99 H99A 110.4 . . ?
Co1 O99 H99B 111.0 . . ?
H99A O99 H99B 107.9 . . ?
N91 Co1 N97 97.02(9) . . ?
N91 Co1 N94 170.58(9) . . ?
N97 Co1 N94 91.98(8) . . ?
N91 Co1 O99 86.97(7) . . ?
N97 Co1 O99 175.24(7) . . ?
N94 Co1 O99 84.17(7) . . ?
N91 Co1 N3 85.96(7) . . ?
N97 Co1 N3 91.42(7) . . ?
N94 Co1 N3 91.07(7) . . ?
O99 Co1 N3 91.45(7) . . ?
N91 Co1 N1 90.95(7) . . ?
N97 Co1 N1 86.15(7) . . ?
N94 Co1 N1 92.42(7) . . ?
O99 Co1 N1 91.20(7) . . ?
N3 Co1 N1 175.82(7) . . ?
N99 Co2 N99 180.0 2_565 . ?
N99 Co2 N96 90.37(9) 2_565 2 ?
N99 Co2 N96 89.63(9) . 2 ?
N99 Co2 N96 89.63(9) 2_565 1_565 ?
N99 Co2 N96 90.37(9) . 1_565 ?
N96 Co2 N96 180.00(12) 2 1_565 ?
N99 Co2 N4 91.12(8) 2_565 2_565 ?
N99 Co2 N4 88.88(8) . 2_565 ?
N96 Co2 N4 88.43(8) 2 2_565 ?
N96 Co2 N4 91.57(8) 1_565 2_565 ?
N99 Co2 N4 88.88(8) 2_565 . ?
N99 Co2 N4 91.12(8) . . ?
N96 Co2 N4 91.58(8) 2 . ?
N96 Co2 N4 88.42(8) 1_565 . ?
N4 Co2 N4 180.0 2_565 . ?

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
O99 H99A O3 0.87 2.26 3.066(2) 153.5 1_645
N5 H5N N93 0.80(3) 2.21(3) 2.974(4) 161(3) 2_666
N2 H2N O3 0.84(3) 2.02(3) 2.813(3) 157(3) 2_566
C1 H1 N94 0.93 2.61 3.187(3) 120.9 .
C6 H6 N97 0.93 2.49 3.093(3) 122.5 .
O99 H99B O1 0.87 1.80 2.667(2) 170.3 1_655

_refine_diff_density_max         0.278
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.052


_exptl_crystal_preparation       'Magnetic properties'
