# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_compound2
_database_code_depnum_ccdc_archive 'CCDC 1508981'
_audit_update_record             
;
2016-10-10 deposited with the CCDC.
2017-03-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C6 H6 Co N2 O5'
_chemical_formula_weight         245.06

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   6.5261(10)
_cell_length_b                   12.536(2)
_cell_length_c                   9.6629(15)
_cell_angle_alpha                90
_cell_angle_beta                 104.7218(13)
_cell_angle_gamma                90
_cell_volume                     764.6(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1351
_cell_measurement_theta_min      0.764
_cell_measurement_theta_max      0.836

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.094
_exptl_crystal_F_000             472
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    2.246
_shelx_estimated_absorpt_T_min   0.729
_shelx_estimated_absorpt_T_max   0.841
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.710
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  BRUKER
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4368
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.716
_diffrn_reflns_theta_max         24.993
_diffrn_reflns_theta_full        24.993
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             1345
_reflns_number_gt                1201
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0400P)²+0.8010P] 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         1345
_refine_ls_number_parameters     128
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0263
_refine_ls_wR_factor_ref         0.0708
_refine_ls_wR_factor_gt          0.0677
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_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_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
Co1 Co 1.05840(6) 0.32245(3) 0.02212(3) 0.01576(14) Uani 1 1 d . . . . .
O1 O 0.6094(3) 0.75206(14) 0.67587(18) 0.0191(4) Uani 1 1 d . . . . .
O4 O 0.7808(3) 0.40785(16) 0.02025(19) 0.0247(5) Uani 1 1 d . . . . .
N1 N 0.5511(4) 0.67849(17) 0.4103(2) 0.0200(5) Uani 1 1 d . . . . .
N2 N 0.6537(4) 0.52979(17) 0.3286(2) 0.0169(5) Uani 1 1 d . . . . .
C3 C 0.5386(5) 0.6201(2) 0.2959(3) 0.0219(6) Uani 1 1 d . . . . .
H3 H 0.4609 0.6384 0.2043 0.026 Uiso 1 1 calc R U . . .
C2 C 0.6785(4) 0.6221(2) 0.5225(3) 0.0152(5) Uani 1 1 d . . . . .
C4 C 0.7418(4) 0.5298(2) 0.4723(3) 0.0171(6) Uani 1 1 d . . . . .
H4 H 0.8279 0.4773 0.5254 0.020 Uiso 1 1 calc R U . . .
C15 C 0.6701(5) 0.4464(2) 0.2258(3) 0.0220(6) Uani 1 1 d . . . . .
H15A H 0.5294 0.4187 0.1836 0.026 Uiso 1 1 calc R U . . .
H15B H 0.7545 0.3884 0.2774 0.026 Uiso 1 1 calc R U . . .
C1 C 0.7089(4) 0.6665(2) 0.6673(3) 0.0150(6) Uani 1 1 d . . . . .
C5 C 0.7670(4) 0.4813(2) 0.1058(3) 0.0168(6) Uani 1 1 d . . . . .
O5 O 1.3636(3) 0.23331(16) 0.0416(2) 0.0290(5) Uani 1 1 d . . . . .
H5A H 1.3409 0.1730 -0.0047 0.043 Uiso 1 1 d R U . . .
H5B H 1.4236 0.2194 0.1311 0.043 Uiso 1 1 d R U . . .
O2 O 0.8247(3) 0.61766(14) 0.77154(19) 0.0205(4) Uani 1 1 d . . . . .
O3 O 0.8142(3) 0.57659(15) 0.0989(2) 0.0261(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
Co1 O3 2.0384(19) 3_765 ?
Co1 O2 2.0852(18) 3_766 ?
Co1 O4 2.101(2) . ?
Co1 N1 2.105(2) 2_645 ?
Co1 O1 2.1385(18) 2_645 ?
Co1 O5 2.250(2) . ?
O1 C1 1.268(3) . ?
O1 Co1 2.1385(18) 2_655 ?
O4 C5 1.256(3) . ?
N1 C3 1.311(3) . ?
N1 C2 1.382(3) . ?
N1 Co1 2.105(2) 2_655 ?
N2 C3 1.351(4) . ?
N2 C4 1.362(3) . ?
N2 C15 1.465(3) . ?
C3 H3 0.9300 . ?
C2 C4 1.359(4) . ?
C2 C1 1.472(4) . ?
C4 H4 0.9300 . ?
C15 C5 1.519(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C1 O2 1.254(3) . ?
C5 O3 1.239(3) . ?
O5 H5A 0.8724 . ?
O5 H5B 0.8717 . ?
O2 Co1 2.0852(18) 3_766 ?
O3 Co1 2.0384(19) 3_765 ?

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
O3 Co1 O2 102.81(8) 3_765 3_766 ?
O3 Co1 O4 98.93(8) 3_765 . ?
O2 Co1 O4 85.98(7) 3_766 . ?
O3 Co1 N1 158.50(8) 3_765 2_645 ?
O2 Co1 N1 94.73(8) 3_766 2_645 ?
O4 Co1 N1 94.56(9) . 2_645 ?
O3 Co1 O1 86.19(7) 3_765 2_645 ?
O2 Co1 O1 169.66(7) 3_766 2_645 ?
O4 Co1 O1 87.60(7) . 2_645 ?
N1 Co1 O1 77.69(8) 2_645 2_645 ?
O3 Co1 O5 82.81(8) 3_765 . ?
O2 Co1 O5 89.87(7) 3_766 . ?
O4 Co1 O5 175.77(7) . . ?
N1 Co1 O5 84.92(9) 2_645 . ?
O1 Co1 O5 96.37(7) 2_645 . ?
C1 O1 Co1 116.44(15) . 2_655 ?
C5 O4 Co1 125.02(17) . . ?
C3 N1 C2 105.8(2) . . ?
C3 N1 Co1 141.91(19) . 2_655 ?
C2 N1 Co1 112.29(17) . 2_655 ?
C3 N2 C4 107.7(2) . . ?
C3 N2 C15 124.8(2) . . ?
C4 N2 C15 127.4(2) . . ?
N1 C3 N2 111.0(2) . . ?
N1 C3 H3 124.5 . . ?
N2 C3 H3 124.5 . . ?
C4 C2 N1 109.4(2) . . ?
C4 C2 C1 133.0(2) . . ?
N1 C2 C1 117.5(2) . . ?
C2 C4 N2 106.0(2) . . ?
C2 C4 H4 127.0 . . ?
N2 C4 H4 127.0 . . ?
N2 C15 C5 115.4(2) . . ?
N2 C15 H15A 108.4 . . ?
C5 C15 H15A 108.4 . . ?
N2 C15 H15B 108.4 . . ?
C5 C15 H15B 108.4 . . ?
H15A C15 H15B 107.5 . . ?
O2 C1 O1 125.1(2) . . ?
O2 C1 C2 119.2(2) . . ?
O1 C1 C2 115.7(2) . . ?
O3 C5 O4 127.7(2) . . ?
O3 C5 C15 118.4(2) . . ?
O4 C5 C15 113.8(2) . . ?
Co1 O5 H5A 110.9 . . ?
Co1 O5 H5B 110.3 . . ?
H5A O5 H5B 108.1 . . ?
C1 O2 Co1 126.28(17) . 3_766 ?
C5 O3 Co1 140.56(18) . 3_765 ?

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
C2 N1 C3 N2 -0.8(3) . . . . ?
Co1 N1 C3 N2 -179.3(2) 2_655 . . . ?
C4 N2 C3 N1 1.0(3) . . . . ?
C15 N2 C3 N1 178.8(2) . . . . ?
C3 N1 C2 C4 0.3(3) . . . . ?
Co1 N1 C2 C4 179.29(17) 2_655 . . . ?
C3 N1 C2 C1 -176.2(2) . . . . ?
Co1 N1 C2 C1 2.8(3) 2_655 . . . ?
N1 C2 C4 N2 0.3(3) . . . . ?
C1 C2 C4 N2 176.0(3) . . . . ?
C3 N2 C4 C2 -0.7(3) . . . . ?
C15 N2 C4 C2 -178.5(2) . . . . ?
C3 N2 C15 C5 61.8(4) . . . . ?
C4 N2 C15 C5 -120.9(3) . . . . ?
Co1 O1 C1 O2 175.9(2) 2_655 . . . ?
Co1 O1 C1 C2 -5.5(3) 2_655 . . . ?
C4 C2 C1 O2 5.0(5) . . . . ?
N1 C2 C1 O2 -179.5(2) . . . . ?
C4 C2 C1 O1 -173.6(3) . . . . ?
N1 C2 C1 O1 1.8(4) . . . . ?
Co1 O4 C5 O3 82.5(3) . . . . ?
Co1 O4 C5 C15 -100.8(2) . . . . ?
N2 C15 C5 O3 -3.6(4) . . . . ?
N2 C15 C5 O4 179.4(2) . . . . ?
O1 C1 O2 Co1 -14.8(4) . . . 3_766 ?
C2 C1 O2 Co1 166.70(17) . . . 3_766 ?
O4 C5 O3 Co1 -3.4(5) . . . 3_765 ?
C15 C5 O3 Co1 179.9(2) . . . 3_765 ?

_refine_diff_density_max         0.591
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.075

####################################################################### 
# 
# 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_compound1
_database_code_depnum_ccdc_archive 'CCDC 1508980'
_audit_update_record             
;
2016-10-10 deposited with the CCDC.
2017-03-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H26 Co3 N4 O20'
_chemical_formula_weight         891.20

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+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                   21.350(16)
_cell_length_b                   8.581(7)
_cell_length_c                   20.540(16)
_cell_angle_alpha                90
_cell_angle_beta                 118.107(15)
_cell_angle_gamma                90
_cell_volume                     3319(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3278
_cell_measurement_theta_min      0.747
_cell_measurement_theta_max      0.850

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            PURPLE
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.783
_exptl_crystal_F_000             2096
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    1.622
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.710
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  BRUKER
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3105
_diffrn_reflns_av_unetI/netI     0.0760
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_theta_min         3.033
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.214
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measured_fraction_theta_full 0.943
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_Laue_measured_fraction_full 0.943
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_point_group_measured_fraction_full 0.943
_reflns_number_total             3105
_reflns_number_gt                2189
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1227P)²+87.1946P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3105
_refine_ls_number_parameters     243
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1315
_refine_ls_R_factor_gt           0.1006
_refine_ls_wR_factor_ref         0.2863
_refine_ls_wR_factor_gt          0.2659
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_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_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
Co1 Co 0.5000 1.0000 0.5000 0.0460(6) Uani 1 2 d S . P . .
Co2 Co 0.2500 0.7500 0.5000 0.0255(4) Uani 1 2 d S . P . .
Co3 Co 0.5000 0.7325(3) 0.7500 0.0395(6) Uani 1 2 d S T P . .
O4W O 0.5163(4) 0.7285(9) 0.6590(3) 0.0414(17) Uani 1 1 d . . . . .
O6 O 0.1650(3) 1.0777(8) -0.0497(3) 0.0333(15) Uani 1 1 d . . . . .
O3W O 0.4230(4) 0.9040(11) 0.6982(3) 0.051(2) Uani 1 1 d . . . . .
O1 O 0.4342(3) 1.0290(9) 0.3910(3) 0.0375(16) Uani 1 1 d . . . . .
O5 O 0.0639(3) 1.0397(11) -0.0455(4) 0.049(2) Uani 1 1 d . . . . .
O2W O 0.4230(4) 0.5514(13) 0.6984(4) 0.066(3) Uani 1 1 d . . . . .
O2 O 0.3712(4) 0.9488(12) 0.2777(4) 0.061(3) Uani 1 1 d . . . . .
O3 O 0.4140(3) 1.0207(10) 0.5167(4) 0.0446(18) Uani 1 1 d . . . . .
O1W O 0.4890(5) 0.7448(11) 0.4798(5) 0.061(2) Uani 1 1 d . . . . .
O4 O 0.3319(3) 0.9153(7) 0.5378(3) 0.0278(13) Uani 1 1 d . . . . .
N2 N 0.2898(4) 0.7526(10) 0.3156(3) 0.0281(15) Uani 1 1 d . . . . .
N1 N 0.2689(3) 0.7687(8) 0.4102(3) 0.0234(14) Uani 1 1 d . . . . .
C5 C 0.2438(5) 0.7652(12) 0.1788(4) 0.0307(19) Uani 1 1 d . . . . .
C13 C 0.3246(4) 0.8644(11) 0.4231(4) 0.0258(18) Uani 1 1 d . . . . .
C12 C 0.3605(4) 0.9379(11) 0.4978(4) 0.0271(18) Uani 1 1 d . . . . .
C7 C 0.2314(5) 0.8560(11) 0.0633(4) 0.0283(18) Uani 1 1 d . . . . .
H7A H 0.2491 0.8643 0.0299 0.034 Uiso 1 1 calc R U . . .
C10 C 0.3377(4) 0.8561(11) 0.3629(4) 0.0267(18) Uani 1 1 d . . . . .
C4 C 0.1794(5) 0.8263(13) 0.1618(5) 0.035(2) Uani 1 1 d . . . . .
H4A H 0.1609 0.8139 0.1945 0.042 Uiso 1 1 calc R U . . .
C1 C 0.1294(5) 1.0209(12) -0.0205(4) 0.032(2) Uani 1 1 d . . . . .
C9 C 0.2508(4) 0.7022(11) 0.3465(4) 0.030(2) Uani 1 1 d . . . . .
H9A H 0.2149 0.6283 0.3251 0.036 Uiso 1 1 calc R U . . .
C2 C 0.1670(4) 0.9239(11) 0.0472(4) 0.0288(19) Uani 1 1 d . . . . .
C11 C 0.3858(4) 0.9471(11) 0.3433(5) 0.0298(19) Uani 1 1 d . . . . .
C6 C 0.2692(5) 0.7774(13) 0.1277(5) 0.038(2) Uani 1 1 d . . . . .
H6A H 0.3122 0.7314 0.1377 0.046 Uiso 1 1 calc R U . . .
C3 C 0.1403(4) 0.9075(12) 0.0959(5) 0.033(2) Uani 1 1 d . . . . .
H3A H 0.0964 0.9502 0.0852 0.040 Uiso 1 1 calc R U . . .
C8 C 0.2876(5) 0.6792(12) 0.2500(4) 0.032(2) Uani 1 1 d . . . . .
H8A H 0.2687 0.5746 0.2454 0.039 Uiso 1 1 calc R U . . .
H8B H 0.3358 0.6700 0.2574 0.039 Uiso 1 1 calc R U . . .


_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 2.020(6) 5_676 ?
Co1 O1 2.020(6) . ?
Co1 O3 2.028(6) 5_676 ?
Co1 O3 2.028(6) . ?
Co1 O1W 2.220(10) . ?
Co1 O1W 2.220(10) 5_676 ?
Co2 N1 2.071(6) . ?
Co2 N1 2.071(6) 7_566 ?
Co2 O4 2.096(6) . ?
Co2 O4 2.096(6) 7_566 ?
Co2 O6 2.186(7) 4_545 ?
Co2 O6 2.186(7) 6_576 ?
Co3 O4W 2.055(6) . ?
Co3 O4W 2.055(6) 2_656 ?
Co3 O3W 2.086(7) . ?
Co3 O3W 2.086(8) 2_656 ?
Co3 O2W 2.145(9) . ?
Co3 O2W 2.145(9) 2_656 ?
O6 C1 1.266(11) . ?
O6 Co2 2.186(7) 4 ?
O1 C11 1.253(11) . ?
O5 C1 1.253(10) . ?
O2 C11 1.231(11) . ?
O3 C12 1.242(11) . ?
O4 C12 1.248(10) . ?
N2 C9 1.333(11) . ?
N2 C10 1.357(12) . ?
N2 C8 1.468(10) . ?
N1 C9 1.309(11) . ?
N1 C13 1.365(11) . ?
C5 C4 1.355(13) . ?
C5 C6 1.392(12) . ?
C5 C8 1.508(12) . ?
C13 C10 1.393(10) . ?
C13 C12 1.493(11) . ?
C7 C6 1.360(12) . ?
C7 C2 1.383(12) . ?
C10 C11 1.488(11) . ?
C4 C3 1.396(13) . ?
C1 C2 1.489(12) . ?
C2 C3 1.373(11) . ?

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 180.0 5_676 . ?
O1 Co1 O3 88.0(3) 5_676 5_676 ?
O1 Co1 O3 92.0(3) . 5_676 ?
O1 Co1 O3 92.0(3) 5_676 . ?
O1 Co1 O3 88.0(3) . . ?
O3 Co1 O3 180.00(6) 5_676 . ?
O1 Co1 O1W 92.4(3) 5_676 . ?
O1 Co1 O1W 87.6(3) . . ?
O3 Co1 O1W 84.6(3) 5_676 . ?
O3 Co1 O1W 95.4(3) . . ?
O1 Co1 O1W 87.6(3) 5_676 5_676 ?
O1 Co1 O1W 92.4(3) . 5_676 ?
O3 Co1 O1W 95.4(3) 5_676 5_676 ?
O3 Co1 O1W 84.6(3) . 5_676 ?
O1W Co1 O1W 180.0(5) . 5_676 ?
N1 Co2 N1 180.0(4) . 7_566 ?
N1 Co2 O4 78.4(2) . . ?
N1 Co2 O4 101.6(2) 7_566 . ?
N1 Co2 O4 101.6(2) . 7_566 ?
N1 Co2 O4 78.4(2) 7_566 7_566 ?
O4 Co2 O4 180.0 . 7_566 ?
N1 Co2 O6 90.0(2) . 4_545 ?
N1 Co2 O6 90.0(2) 7_566 4_545 ?
O4 Co2 O6 85.4(2) . 4_545 ?
O4 Co2 O6 94.6(2) 7_566 4_545 ?
N1 Co2 O6 90.0(2) . 6_576 ?
N1 Co2 O6 90.0(2) 7_566 6_576 ?
O4 Co2 O6 94.6(2) . 6_576 ?
O4 Co2 O6 85.4(2) 7_566 6_576 ?
O6 Co2 O6 180.0 4_545 6_576 ?
O4W Co3 O4W 178.1(5) . 2_656 ?
O4W Co3 O3W 88.7(3) . . ?
O4W Co3 O3W 92.6(3) 2_656 . ?
O4W Co3 O3W 92.6(3) . 2_656 ?
O4W Co3 O3W 88.7(3) 2_656 2_656 ?
O3W Co3 O3W 90.3(5) . 2_656 ?
O4W Co3 O2W 87.6(3) . . ?
O4W Co3 O2W 91.1(3) 2_656 . ?
O3W Co3 O2W 91.3(4) . . ?
O3W Co3 O2W 178.4(4) 2_656 . ?
O4W Co3 O2W 91.1(3) . 2_656 ?
O4W Co3 O2W 87.6(3) 2_656 2_656 ?
O3W Co3 O2W 178.4(4) . 2_656 ?
O3W Co3 O2W 91.3(4) 2_656 2_656 ?
O2W Co3 O2W 87.1(5) . 2_656 ?
C1 O6 Co2 126.2(6) . 4 ?
C11 O1 Co1 133.2(6) . . ?
C12 O3 Co1 132.0(7) . . ?
C12 O4 Co2 116.3(5) . . ?
C9 N2 C10 107.5(6) . . ?
C9 N2 C8 122.7(8) . . ?
C10 N2 C8 128.7(7) . . ?
C9 N1 C13 106.0(7) . . ?
C9 N1 Co2 140.2(6) . . ?
C13 N1 Co2 113.0(5) . . ?
C4 C5 C6 119.0(8) . . ?
C4 C5 C8 122.0(8) . . ?
C6 C5 C8 118.9(8) . . ?
N1 C13 C10 108.6(7) . . ?
N1 C13 C12 115.6(7) . . ?
C10 C13 C12 135.4(7) . . ?
O3 C12 O4 123.1(8) . . ?
O3 C12 C13 121.0(7) . . ?
O4 C12 C13 115.9(7) . . ?
C6 C7 C2 120.6(7) . . ?
N2 C10 C13 105.6(7) . . ?
N2 C10 C11 122.2(7) . . ?
C13 C10 C11 131.8(8) . . ?
C5 C4 C3 120.9(8) . . ?
O5 C1 O6 124.0(8) . . ?
O5 C1 C2 117.5(8) . . ?
O6 C1 C2 118.5(8) . . ?
N1 C9 N2 112.3(8) . . ?
C3 C2 C7 119.3(8) . . ?
C3 C2 C1 120.8(8) . . ?
C7 C2 C1 119.8(7) . . ?
O2 C11 O1 122.7(8) . . ?
O2 C11 C10 116.8(8) . . ?
O1 C11 C10 120.2(7) . . ?
C7 C6 C5 120.5(8) . . ?
C2 C3 C4 119.6(8) . . ?
N2 C8 C5 114.7(8) . . ?

_refine_diff_density_max         1.120
_refine_diff_density_min         -1.787
_refine_diff_density_rms         0.185

