# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_exp_6259
_database_code_depnum_ccdc_archive 'CCDC 1470719'
_audit_update_record             
;
2016-07-19 deposited with the CCDC.
2016-07-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H28 Mn3 N20 O8'
_chemical_formula_weight         913.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   11.438(3)
_cell_length_b                   16.436(3)
_cell_length_c                   10.711(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 115.22(3)
_cell_angle_gamma                90.00
_cell_volume                     1821.6(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    951
_cell_measurement_theta_min      4.2870
_cell_measurement_theta_max      64.2690

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             926
_exptl_absorpt_coefficient_mu    9.008
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4111
_exptl_absorpt_correction_T_max  0.4374
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_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            5948
_diffrn_reflns_av_R_equivalents  0.1018
_diffrn_reflns_av_sigmaI/netI    0.2127
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         4.27
_diffrn_reflns_theta_max         67.25
_reflns_number_total             3243
_reflns_number_gt                1301
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.1459P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0035(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3243
_refine_ls_number_parameters     260
_refine_ls_number_restraints     678
_refine_ls_R_factor_all          0.1936
_refine_ls_R_factor_gt           0.1134
_refine_ls_wR_factor_ref         0.3664
_refine_ls_wR_factor_gt          0.2664
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_restrained_S_all      0.923
_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
Mn1 Mn 0.99945(17) 0.03068(13) 0.85021(16) 0.0522(7) Uani 1 1 d U . .
Mn2 Mn 1.0000 0.0000 0.5000 0.0515(8) Uani 1 2 d SU . .
C1 C 0.8163(11) 0.0820(8) 0.2101(10) 0.051(2) Uani 1 1 d U . .
C2 C 0.7186(11) 0.1486(8) 0.1781(11) 0.056(2) Uani 1 1 d U . .
C3 C 0.6325(11) 0.1462(8) 0.2364(11) 0.059(2) Uani 1 1 d U . .
H3 H 0.6388 0.1047 0.2980 0.070 Uiso 1 1 calc R . .
C4 C 0.7086(11) 0.2111(8) 0.0869(11) 0.058(2) Uani 1 1 d U . .
H4 H 0.7646 0.2125 0.0445 0.070 Uiso 1 1 calc R . .
C5 C 0.5363(12) 0.2044(9) 0.2053(12) 0.069(3) Uani 1 1 d U . .
H5 H 0.4787 0.2009 0.2456 0.082 Uiso 1 1 calc R . .
C6 C 0.6169(12) 0.2710(9) 0.0587(11) 0.070(3) Uani 1 1 d U . .
H6 H 0.6151 0.3142 0.0018 0.084 Uiso 1 1 calc R . .
C7 C 0.5246(12) 0.2677(9) 0.1152(11) 0.064(3) Uani 1 1 d U . .
C8 C 0.4250(12) 0.3324(9) 0.0829(12) 0.067(3) Uani 1 1 d U . .
H8A H 0.3399 0.3078 0.0480 0.080 Uiso 1 1 calc R . .
H8B H 0.4277 0.3679 0.0119 0.080 Uiso 1 1 calc R . .
C9 C 0.3750(12) 0.3716(9) 0.2756(12) 0.066(3) Uani 1 1 d U . .
H9 H 0.3076 0.3342 0.2433 0.080 Uiso 1 1 calc R . .
C10 C 0.5468(13) 0.4342(9) 0.2563(12) 0.066(3) Uani 1 1 d U . .
H10 H 0.6010 0.4387 0.2121 0.080 Uiso 1 1 calc R . .
C11 C 0.5689(13) 0.4824(9) 0.3707(12) 0.067(3) Uani 1 1 d U . .
H11 H 0.6360 0.5201 0.4008 0.081 Uiso 1 1 calc R . .
C12 C 0.3973(11) 0.4163(9) 0.3922(11) 0.065(3) Uani 1 1 d U . .
H12 H 0.3469 0.4064 0.4397 0.078 Uiso 1 1 calc R . .
C13 C 0.4907(12) 0.4746(9) 0.4404(11) 0.058(3) Uani 1 1 d U . .
N1 N 1.0794(11) 0.1275(8) 0.5482(11) 0.069(3) Uani 1 1 d U . .
N2 N 1.0360(11) 0.1795(9) 0.4649(11) 0.069(3) Uani 1 1 d U . .
N3 N 0.9951(12) 0.2321(9) 0.3858(13) 0.095(4) Uani 1 1 d U . .
N4 N 0.8872(10) 0.0191(7) 0.6275(9) 0.060(2) Uani 1 1 d U . .
N5 N 0.7704(11) 0.0169(7) 0.5731(9) 0.057(2) Uani 1 1 d U . .
N6 N 0.6592(10) 0.0201(7) 0.5213(11) 0.069(3) Uani 1 1 d U . .
N7 N 1.1129(10) 0.0550(7) 1.0801(9) 0.059(3) Uani 1 1 d U . .
N8 N 1.1720(10) 0.1146(8) 1.1382(10) 0.061(3) Uani 1 1 d U . .
N9 N 1.2268(15) 0.1713(10) 1.1970(15) 0.113(5) Uani 1 1 d U . .
N10 N 0.4479(10) 0.3811(7) 0.2088(9) 0.063(2) Uani 1 1 d U . .
O1 O 1.1052(8) 0.1333(5) 0.8161(8) 0.063(2) Uani 1 1 d U . .
H1B H 1.0556 0.1587 0.7437 0.094 Uiso 1 1 d R . .
H1C H 1.1296 0.1653 0.8850 0.094 Uiso 1 1 d R . .
O2 O 0.8516(8) 0.1216(5) 0.8629(8) 0.066(2) Uani 1 1 d U . .
H2B H 0.8236 0.1039 0.9196 0.099 Uiso 1 1 d R . .
H2C H 0.8880 0.1674 0.8905 0.099 Uiso 1 1 d R . .
O3 O 0.8670(8) 0.0679(6) 0.1260(7) 0.062(2) Uani 1 1 d U . .
O4 O 0.8404(8) 0.0378(5) 0.3155(7) 0.0576(19) Uani 1 1 d 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
Mn1 O3 2.167(9) 3_756 ?
Mn1 N4 2.183(9) . ?
Mn1 O1 2.195(8) . ?
Mn1 N7 2.237(11) 3_757 ?
Mn1 N7 2.277(9) . ?
Mn1 O2 2.304(9) . ?
Mn2 O4 2.134(7) . ?
Mn2 O4 2.134(7) 3_756 ?
Mn2 N1 2.255(12) 3_756 ?
Mn2 N1 2.255(12) . ?
Mn2 N4 2.265(10) . ?
Mn2 N4 2.265(10) 3_756 ?
C1 O4 1.269(13) . ?
C1 O3 1.283(12) . ?
C1 C2 1.496(16) . ?
C2 C3 1.374(14) . ?
C2 C4 1.388(16) . ?
C3 C5 1.388(16) . ?
C4 C6 1.374(17) . ?
C5 C7 1.387(18) . ?
C6 C7 1.424(16) . ?
C7 C8 1.488(17) . ?
C8 N10 1.492(14) . ?
C9 N10 1.318(15) . ?
C9 C12 1.377(16) . ?
C10 N10 1.345(16) . ?
C10 C11 1.389(16) . ?
C11 C13 1.394(16) . ?
C12 C13 1.362(17) . ?
C13 C13 1.46(2) 3_666 ?
N1 N2 1.181(15) . ?
N2 N3 1.160(15) . ?
N4 N5 1.209(13) . ?
N5 N6 1.152(13) . ?
N7 N8 1.202(14) . ?
N7 Mn1 2.237(11) 3_757 ?
N8 N9 1.151(16) . ?
O3 Mn1 2.167(9) 3_756 ?

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 Mn1 N4 96.9(3) 3_756 . ?
O3 Mn1 O1 100.5(3) 3_756 . ?
N4 Mn1 O1 89.7(4) . . ?
O3 Mn1 N7 88.1(4) 3_756 3_757 ?
N4 Mn1 N7 98.9(4) . 3_757 ?
O1 Mn1 N7 167.0(3) . 3_757 ?
O3 Mn1 N7 87.5(3) 3_756 . ?
N4 Mn1 N7 174.9(4) . . ?
O1 Mn1 N7 86.8(3) . . ?
N7 Mn1 N7 83.9(4) 3_757 . ?
O3 Mn1 O2 167.7(3) 3_756 . ?
N4 Mn1 O2 90.9(3) . . ?
O1 Mn1 O2 89.0(3) . . ?
N7 Mn1 O2 81.3(3) 3_757 . ?
N7 Mn1 O2 85.2(3) . . ?
O4 Mn2 O4 180.0(4) . 3_756 ?
O4 Mn2 N1 87.5(4) . 3_756 ?
O4 Mn2 N1 92.5(4) 3_756 3_756 ?
O4 Mn2 N1 92.5(4) . . ?
O4 Mn2 N1 87.5(4) 3_756 . ?
N1 Mn2 N1 180.0(2) 3_756 . ?
O4 Mn2 N4 92.0(3) . . ?
O4 Mn2 N4 88.0(3) 3_756 . ?
N1 Mn2 N4 89.4(4) 3_756 . ?
N1 Mn2 N4 90.6(4) . . ?
O4 Mn2 N4 88.0(3) . 3_756 ?
O4 Mn2 N4 92.0(3) 3_756 3_756 ?
N1 Mn2 N4 90.6(4) 3_756 3_756 ?
N1 Mn2 N4 89.4(4) . 3_756 ?
N4 Mn2 N4 180.000(1) . 3_756 ?
O4 C1 O3 122.0(11) . . ?
O4 C1 C2 118.7(9) . . ?
O3 C1 C2 119.1(10) . . ?
C3 C2 C4 118.8(11) . . ?
C3 C2 C1 119.0(11) . . ?
C4 C2 C1 122.2(10) . . ?
C2 C3 C5 121.3(12) . . ?
C6 C4 C2 120.8(11) . . ?
C7 C5 C3 121.1(12) . . ?
C4 C6 C7 120.9(13) . . ?
C5 C7 C6 117.1(13) . . ?
C5 C7 C8 122.3(11) . . ?
C6 C7 C8 120.5(13) . . ?
C7 C8 N10 110.5(10) . . ?
N10 C9 C12 121.0(13) . . ?
N10 C10 C11 120.8(12) . . ?
C10 C11 C13 120.2(13) . . ?
C13 C12 C9 122.1(11) . . ?
C12 C13 C11 116.1(11) . . ?
C12 C13 C13 122.1(13) . 3_666 ?
C11 C13 C13 121.8(15) . 3_666 ?
N2 N1 Mn2 120.0(9) . . ?
N3 N2 N1 178.1(15) . . ?
N5 N4 Mn1 123.0(8) . . ?
N5 N4 Mn2 120.1(7) . . ?
Mn1 N4 Mn2 116.7(5) . . ?
N6 N5 N4 175.8(15) . . ?
N8 N7 Mn1 128.1(8) . 3_757 ?
N8 N7 Mn1 129.6(8) . . ?
Mn1 N7 Mn1 96.1(4) 3_757 . ?
N9 N8 N7 177.6(14) . . ?
C9 N10 C10 119.7(11) . . ?
C9 N10 C8 121.2(12) . . ?
C10 N10 C8 119.1(11) . . ?
C1 O3 Mn1 124.0(8) . 3_756 ?
C1 O4 Mn2 140.0(8) . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        67.25
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.040
_refine_diff_density_min         -1.092
_refine_diff_density_rms         0.137
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1470720'
_audit_update_record             
;
2016-07-19 deposited with the CCDC.
2016-07-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H36 Co3 N22 O13'
_chemical_formula_weight         1137.64

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.0434(13)
_cell_length_b                   11.0274(13)
_cell_length_c                   11.2225(13)
_cell_angle_alpha                71.812(10)
_cell_angle_beta                 76.599(11)
_cell_angle_gamma                72.559(11)
_cell_volume                     1113.4(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1069
_cell_measurement_theta_min      5.1880
_cell_measurement_theta_max      71.1000

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             579
_exptl_absorpt_coefficient_mu    9.434
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5190
_exptl_absorpt_correction_T_max  0.5580
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_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            6607
_diffrn_reflns_av_R_equivalents  0.1051
_diffrn_reflns_av_sigmaI/netI    0.2414
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         4.20
_diffrn_reflns_theta_max         67.23
_reflns_number_total             3921
_reflns_number_gt                1193
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.1610P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.018(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3921
_refine_ls_number_parameters     332
_refine_ls_number_restraints     804
_refine_ls_R_factor_all          0.2374
_refine_ls_R_factor_gt           0.1247
_refine_ls_wR_factor_ref         0.3991
_refine_ls_wR_factor_gt          0.2780
_refine_ls_goodness_of_fit_ref   0.936
_refine_ls_restrained_S_all      0.867
_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 -0.3271(2) 0.46535(19) 1.4612(2) 0.0702(8) Uani 1 1 d U . .
Co2 Co 0.0000 0.5000 1.5000 0.0698(10) Uani 1 2 d SU . .
C1 C -0.0479(18) 0.4428(13) 1.2706(14) 0.074(3) Uani 1 1 d U . .
C2 C 0.0325(16) 0.3912(12) 1.1561(13) 0.073(3) Uani 1 1 d U . .
C3 C 0.1744(16) 0.4004(12) 1.1150(13) 0.076(3) Uani 1 1 d U . .
H3 H 0.2138 0.4422 1.1534 0.091 Uiso 1 1 calc R . .
C4 C -0.0250(16) 0.3347(12) 1.0901(12) 0.071(3) Uani 1 1 d U . .
H4 H -0.1199 0.3335 1.1107 0.085 Uiso 1 1 calc R . .
C5 C 0.0612(17) 0.2803(13) 0.9934(13) 0.079(3) Uani 1 1 d U . .
H5 H 0.0247 0.2392 0.9521 0.095 Uiso 1 1 calc R . .
C6 C 0.2534(17) 0.3466(13) 1.0173(13) 0.081(3) Uani 1 1 d U . .
H6 H 0.3470 0.3511 0.9903 0.098 Uiso 1 1 calc R . .
C7 C 0.3714(17) 0.0423(13) 1.0602(13) 0.080(3) Uani 1 1 d U . .
H7 H 0.2826 0.0721 1.1037 0.096 Uiso 1 1 calc R . .
C8 C 0.2890(16) 0.2150(12) 0.8675(13) 0.081(3) Uani 1 1 d U . .
H8A H 0.3353 0.2746 0.7992 0.097 Uiso 1 1 calc R . .
H8B H 0.2335 0.1810 0.8313 0.097 Uiso 1 1 calc R . .
C9 C 0.3992(16) 0.1018(12) 0.9342(13) 0.072(3) Uani 1 1 d U . .
C10 C 0.5330(16) 0.0598(12) 0.8726(12) 0.070(3) Uani 1 1 d U . .
C11 C 0.5833(16) 0.1151(11) 0.7332(12) 0.071(3) Uani 1 1 d U . .
H11A H 0.6620 0.1528 0.7242 0.085 Uiso 1 1 calc R . .
H11B H 0.5076 0.1843 0.6952 0.085 Uiso 1 1 calc R . .
C12 C 0.5272(16) -0.0543(12) 0.6663(12) 0.072(3) Uani 1 1 d U . .
H12 H 0.4358 -0.0293 0.7076 0.087 Uiso 1 1 calc R . .
C13 C 0.7639(16) -0.0304(13) 0.6098(12) 0.073(3) Uani 1 1 d U . .
H13 H 0.8309 0.0110 0.6127 0.087 Uiso 1 1 calc R . .
C14 C 0.8012(16) -0.1270(11) 0.5492(12) 0.071(3) Uani 1 1 d U . .
H14 H 0.8945 -0.1538 0.5128 0.086 Uiso 1 1 calc R . .
C15 C 0.5619(17) -0.1506(12) 0.6055(12) 0.076(3) Uani 1 1 d U . .
H15 H 0.4946 -0.1932 0.6060 0.091 Uiso 1 1 calc R . .
C16 C 0.7011(16) -0.1861(12) 0.5410(12) 0.072(3) Uani 1 1 d U . .
C17 C 0.7380(18) -0.2896(12) 0.4717(13) 0.075(3) Uani 1 1 d U . .
N1 N -0.3025(14) 0.2715(11) 1.4564(11) 0.079(3) Uani 1 1 d U . .
N2 N -0.1982(16) 0.2052(11) 1.4025(12) 0.082(3) Uani 1 1 d U . .
N3 N -0.0985(16) 0.1395(13) 1.3564(13) 0.107(4) Uani 1 1 d U . .
N4 N -0.5044(13) 0.5426(11) 1.3705(11) 0.076(3) Uani 1 1 d U . .
N5 N -0.5127(14) 0.5117(12) 1.2807(14) 0.089(3) Uani 1 1 d U . .
N6 N -0.5233(19) 0.4726(17) 1.1938(15) 0.131(5) Uani 1 1 d U . .
N7 N -0.1720(13) 0.4085(11) 1.5778(11) 0.081(3) Uani 1 1 d U . .
N8 N -0.1665(14) 0.3335(13) 1.6787(13) 0.097(3) Uani 1 1 d U . .
N9 N -0.173(2) 0.267(2) 1.7784(18) 0.180(8) Uani 1 1 d U . .
N10 N 0.1952(13) 0.2868(10) 0.9601(10) 0.075(3) Uani 1 1 d U . .
N11 N 0.6290(13) 0.0059(9) 0.6661(10) 0.067(2) Uani 1 1 d U . .
O1 O 0.0376(11) 0.4412(8) 1.3397(9) 0.082(2) Uani 1 1 d U . .
O2 O -0.1785(11) 0.4728(8) 1.2844(8) 0.072(2) Uani 1 1 d U . .
O3 O 0.8682(11) -0.3204(8) 0.4213(8) 0.079(2) Uani 1 1 d U . .
O4 O 0.6466(11) -0.3410(8) 0.4679(9) 0.080(2) Uani 1 1 d U . .
O5 O 0.8036(19) 0.0257(18) 0.1867(17) 0.205(7) Uani 1 1 d U . .
H5C H 0.7537 0.0940 0.1421 0.247 Uiso 1 1 d R . .
H5D H 0.8363 0.0496 0.2368 0.247 Uiso 1 1 d R . .
O6 O 0.632(2) 0.2754(18) 0.0479(17) 0.223(7) Uani 1 1 d U . .
H6C H 0.5965 0.3452 0.0731 0.267 Uiso 1 1 d R . .
H6D H 0.6798 0.2943 -0.0254 0.267 Uiso 1 1 d R . .
O7 O 0.942(3) 0.024(3) 0.952(7) 0.35(4) Uani 0.50 1 d P . .
H7C H 0.9074 0.0943 0.8991 0.422 Uiso 0.50 1 d PR . .
H7D H 0.8948 0.0251 1.0252 0.422 Uiso 0.50 1 d PR . .


_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 N4 2.078(12) . ?
Co1 N1 2.093(11) . ?
Co1 N7 2.094(13) . ?
Co1 O4 2.095(8) 1_466 ?
Co1 O2 2.184(10) . ?
Co1 N4 2.223(12) 2_468 ?
Co2 O1 2.016(9) . ?
Co2 O1 2.016(9) 2_568 ?
Co2 O3 2.082(9) 1_466 ?
Co2 O3 2.082(9) 2_657 ?
Co2 N7 2.135(12) . ?
Co2 N7 2.135(12) 2_568 ?
C1 O2 1.237(16) . ?
C1 O1 1.277(17) . ?
C1 C2 1.526(18) . ?
C2 C4 1.405(18) . ?
C2 C3 1.417(18) . ?
C3 C6 1.380(18) . ?
C3 H3 0.9300 . ?
C4 C5 1.395(17) . ?
C4 H4 0.9300 . ?
C5 N10 1.328(17) . ?
C5 H5 0.9300 . ?
C6 N10 1.364(18) . ?
C6 H6 0.9300 . ?
C7 C9 1.362(16) . ?
C7 C10 1.384(18) 2_657 ?
C7 H7 0.9300 . ?
C8 N10 1.485(15) . ?
C8 C9 1.522(18) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.377(17) . ?
C10 C7 1.384(18) 2_657 ?
C10 C11 1.515(17) . ?
C11 N11 1.518(14) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C15 1.354(16) . ?
C12 N11 1.375(17) . ?
C12 H12 0.9300 . ?
C13 N11 1.354(16) . ?
C13 C14 1.354(16) . ?
C13 H13 0.9300 . ?
C14 C16 1.384(18) . ?
C14 H14 0.9300 . ?
C15 C16 1.418(19) . ?
C15 H15 0.9300 . ?
C16 C17 1.487(17) . ?
C17 O4 1.230(16) . ?
C17 O3 1.287(16) . ?
N1 N2 1.233(15) . ?
N2 N3 1.164(15) . ?
N4 N5 1.188(15) . ?
N4 Co1 2.223(12) 2_468 ?
N5 N6 1.219(17) . ?
N7 N8 1.177(15) . ?
N8 N9 1.129(17) . ?
O3 Co2 2.082(9) 1_644 ?
O4 Co1 2.095(8) 1_644 ?
O5 H5C 0.8500 . ?
O5 H5D 0.8500 . ?
O6 H6C 0.8502 . ?
O6 H6D 0.8500 . ?
O7 O7 1.63(12) 2_757 ?
O7 H7C 0.8500 . ?
O7 H7D 0.8499 . ?

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
N4 Co1 N1 94.9(5) . . ?
N4 Co1 N7 168.8(5) . . ?
N1 Co1 N7 92.6(5) . . ?
N4 Co1 O4 85.0(4) . 1_466 ?
N1 Co1 O4 179.4(4) . 1_466 ?
N7 Co1 O4 87.4(4) . 1_466 ?
N4 Co1 O2 94.0(4) . . ?
N1 Co1 O2 83.2(4) . . ?
N7 Co1 O2 95.1(4) . . ?
O4 Co1 O2 97.4(3) 1_466 . ?
N4 Co1 N4 80.3(5) . 2_468 ?
N1 Co1 N4 94.7(4) . 2_468 ?
N7 Co1 N4 90.9(4) . 2_468 ?
O4 Co1 N4 84.6(4) 1_466 2_468 ?
O2 Co1 N4 173.8(4) . 2_468 ?
O1 Co2 O1 180.00(17) . 2_568 ?
O1 Co2 O3 92.4(4) . 1_466 ?
O1 Co2 O3 87.6(4) 2_568 1_466 ?
O1 Co2 O3 87.6(4) . 2_657 ?
O1 Co2 O3 92.4(4) 2_568 2_657 ?
O3 Co2 O3 180.000(2) 1_466 2_657 ?
O1 Co2 N7 92.1(4) . . ?
O1 Co2 N7 87.9(4) 2_568 . ?
O3 Co2 N7 92.7(4) 1_466 . ?
O3 Co2 N7 87.3(4) 2_657 . ?
O1 Co2 N7 87.9(4) . 2_568 ?
O1 Co2 N7 92.1(4) 2_568 2_568 ?
O3 Co2 N7 87.3(4) 1_466 2_568 ?
O3 Co2 N7 92.7(4) 2_657 2_568 ?
N7 Co2 N7 180.0(5) . 2_568 ?
O2 C1 O1 131.4(14) . . ?
O2 C1 C2 117.9(14) . . ?
O1 C1 C2 110.6(14) . . ?
C4 C2 C3 118.4(14) . . ?
C4 C2 C1 124.1(14) . . ?
C3 C2 C1 117.5(13) . . ?
C6 C3 C2 119.0(15) . . ?
C6 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C5 C4 C2 119.5(14) . . ?
C5 C4 H4 120.2 . . ?
C2 C4 H4 120.2 . . ?
N10 C5 C4 120.4(15) . . ?
N10 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
N10 C6 C3 120.5(15) . . ?
N10 C6 H6 119.7 . . ?
C3 C6 H6 119.7 . . ?
C9 C7 C10 124.1(13) . 2_657 ?
C9 C7 H7 117.9 . . ?
C10 C7 H7 117.9 2_657 . ?
N10 C8 C9 109.5(11) . . ?
N10 C8 H8A 109.8 . . ?
C9 C8 H8A 109.8 . . ?
N10 C8 H8B 109.8 . . ?
C9 C8 H8B 109.8 . . ?
H8A C8 H8B 108.2 . . ?
C7 C9 C10 117.0(13) . . ?
C7 C9 C8 120.9(13) . . ?
C10 C9 C8 121.9(12) . . ?
C9 C10 C7 118.8(12) . 2_657 ?
C9 C10 C11 124.5(13) . . ?
C7 C10 C11 116.7(13) 2_657 . ?
C10 C11 N11 109.5(10) . . ?
C10 C11 H11A 109.8 . . ?
N11 C11 H11A 109.8 . . ?
C10 C11 H11B 109.8 . . ?
N11 C11 H11B 109.8 . . ?
H11A C11 H11B 108.2 . . ?
C15 C12 N11 119.1(14) . . ?
C15 C12 H12 120.4 . . ?
N11 C12 H12 120.4 . . ?
N11 C13 C14 119.8(13) . . ?
N11 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C13 C14 C16 120.4(14) . . ?
C13 C14 H14 119.8 . . ?
C16 C14 H14 119.8 . . ?
C12 C15 C16 119.8(14) . . ?
C12 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C14 C16 C15 118.7(12) . . ?
C14 C16 C17 121.5(14) . . ?
C15 C16 C17 119.7(14) . . ?
O4 C17 O3 124.7(13) . . ?
O4 C17 C16 119.7(15) . . ?
O3 C17 C16 115.6(14) . . ?
N2 N1 Co1 125.4(9) . . ?
N3 N2 N1 177.3(15) . . ?
N5 N4 Co1 122.4(11) . . ?
N5 N4 Co1 121.3(10) . 2_468 ?
Co1 N4 Co1 99.7(5) . 2_468 ?
N4 N5 N6 175.8(16) . . ?
N8 N7 Co1 129.2(11) . . ?
N8 N7 Co2 116.3(11) . . ?
Co1 N7 Co2 114.5(5) . . ?
N9 N8 N7 174(2) . . ?
C5 N10 C6 122.0(13) . . ?
C5 N10 C8 119.3(13) . . ?
C6 N10 C8 118.4(13) . . ?
C13 N11 C12 122.0(11) . . ?
C13 N11 C11 121.2(11) . . ?
C12 N11 C11 116.8(12) . . ?
C1 O1 Co2 130.3(10) . . ?
C1 O2 Co1 128.1(9) . . ?
C17 O3 Co2 120.1(8) . 1_644 ?
C17 O4 Co1 127.5(10) . 1_644 ?
H5C O5 H5D 108.2 . . ?
H6C O6 H6D 108.8 . . ?
O7 O7 H7C 136.7 2_757 . ?
O7 O7 H7D 74.0 2_757 . ?
H7C O7 H7D 108.4 . . ?

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 C1 C2 C4 -22.0(19) . . . . ?
O1 C1 C2 C4 155.2(12) . . . . ?
O2 C1 C2 C3 158.5(12) . . . . ?
O1 C1 C2 C3 -24.4(16) . . . . ?
C4 C2 C3 C6 -3.9(19) . . . . ?
C1 C2 C3 C6 175.6(11) . . . . ?
C3 C2 C4 C5 5.0(19) . . . . ?
C1 C2 C4 C5 -174.5(12) . . . . ?
C2 C4 C5 N10 -3(2) . . . . ?
C2 C3 C6 N10 0.8(19) . . . . ?
C10 C7 C9 C10 -3(2) 2_657 . . . ?
C10 C7 C9 C8 -179.1(14) 2_657 . . . ?
N10 C8 C9 C7 28.4(18) . . . . ?
N10 C8 C9 C10 -148.0(13) . . . . ?
C7 C9 C10 C7 2(2) . . . 2_657 ?
C8 C9 C10 C7 178.9(13) . . . 2_657 ?
C7 C9 C10 C11 -179.6(12) . . . . ?
C8 C9 C10 C11 -3(2) . . . . ?
C9 C10 C11 N11 -120.1(14) . . . . ?
C7 C10 C11 N11 58.1(16) 2_657 . . . ?
N11 C13 C14 C16 2(2) . . . . ?
N11 C12 C15 C16 -1.1(19) . . . . ?
C13 C14 C16 C15 -5(2) . . . . ?
C13 C14 C16 C17 178.1(12) . . . . ?
C12 C15 C16 C14 4(2) . . . . ?
C12 C15 C16 C17 -178.5(12) . . . . ?
C14 C16 C17 O4 179.1(13) . . . . ?
C15 C16 C17 O4 2(2) . . . . ?
C14 C16 C17 O3 0.5(19) . . . . ?
C15 C16 C17 O3 -176.6(12) . . . . ?
N4 Co1 N1 N2 119.2(12) . . . . ?
N7 Co1 N1 N2 -69.2(12) . . . . ?
O4 Co1 N1 N2 -156(42) 1_466 . . . ?
O2 Co1 N1 N2 25.7(12) . . . . ?
N4 Co1 N1 N2 -160.2(12) 2_468 . . . ?
Co1 N1 N2 N3 110(32) . . . . ?
N1 Co1 N4 N5 -43.1(12) . . . . ?
N7 Co1 N4 N5 -175.1(18) . . . . ?
O4 Co1 N4 N5 137.5(11) 1_466 . . . ?
O2 Co1 N4 N5 40.4(11) . . . . ?
N4 Co1 N4 N5 -137.1(13) 2_468 . . . ?
N1 Co1 N4 Co1 94.0(5) . . . 2_468 ?
N7 Co1 N4 Co1 -38(2) . . . 2_468 ?
O4 Co1 N4 Co1 -85.4(4) 1_466 . . 2_468 ?
O2 Co1 N4 Co1 177.5(4) . . . 2_468 ?
N4 Co1 N4 Co1 0.0 2_468 . . 2_468 ?
Co1 N4 N5 N6 79(24) . . . . ?
Co1 N4 N5 N6 -49(24) 2_468 . . . ?
N4 Co1 N7 N8 74(3) . . . . ?
N1 Co1 N7 N8 -57.8(14) . . . . ?
O4 Co1 N7 N8 121.5(14) 1_466 . . . ?
O2 Co1 N7 N8 -141.2(14) . . . . ?
N4 Co1 N7 N8 37.0(14) 2_468 . . . ?
N4 Co1 N7 Co2 -106(2) . . . . ?
N1 Co1 N7 Co2 121.7(6) . . . . ?
O4 Co1 N7 Co2 -58.9(5) 1_466 . . . ?
O2 Co1 N7 Co2 38.3(6) . . . . ?
N4 Co1 N7 Co2 -143.5(5) 2_468 . . . ?
O1 Co2 N7 N8 125.5(12) . . . . ?
O1 Co2 N7 N8 -54.5(12) 2_568 . . . ?
O3 Co2 N7 N8 -142.1(12) 1_466 . . . ?
O3 Co2 N7 N8 37.9(12) 2_657 . . . ?
N7 Co2 N7 N8 19(100) 2_568 . . . ?
O1 Co2 N7 Co1 -54.1(6) . . . . ?
O1 Co2 N7 Co1 125.9(6) 2_568 . . . ?
O3 Co2 N7 Co1 38.3(6) 1_466 . . . ?
O3 Co2 N7 Co1 -141.7(6) 2_657 . . . ?
N7 Co2 N7 Co1 -161(100) 2_568 . . . ?
Co1 N7 N8 N9 -50(19) . . . . ?
Co2 N7 N8 N9 131(18) . . . . ?
C4 C5 N10 C6 0(2) . . . . ?
C4 C5 N10 C8 173.0(11) . . . . ?
C3 C6 N10 C5 1(2) . . . . ?
C3 C6 N10 C8 -172.0(11) . . . . ?
C9 C8 N10 C5 -111.5(14) . . . . ?
C9 C8 N10 C6 62.1(15) . . . . ?
C14 C13 N11 C12 1.3(19) . . . . ?
C14 C13 N11 C11 -179.1(11) . . . . ?
C15 C12 N11 C13 -1.7(19) . . . . ?
C15 C12 N11 C11 178.7(11) . . . . ?
C10 C11 N11 C13 -117.8(13) . . . . ?
C10 C11 N11 C12 61.8(15) . . . . ?
O2 C1 O1 Co2 -5(2) . . . . ?
C2 C1 O1 Co2 178.3(7) . . . . ?
O1 Co2 O1 C1 -176(100) 2_568 . . . ?
O3 Co2 O1 C1 -48.6(11) 1_466 . . . ?
O3 Co2 O1 C1 131.4(11) 2_657 . . . ?
N7 Co2 O1 C1 44.1(11) . . . . ?
N7 Co2 O1 C1 -135.9(11) 2_568 . . . ?
O1 C1 O2 Co1 -26(2) . . . . ?
C2 C1 O2 Co1 150.4(9) . . . . ?
N4 Co1 O2 C1 177.5(10) . . . . ?
N1 Co1 O2 C1 -88.0(11) . . . . ?
N7 Co1 O2 C1 4.0(11) . . . . ?
O4 Co1 O2 C1 92.0(11) 1_466 . . . ?
N4 Co1 O2 C1 -159(3) 2_468 . . . ?
O4 C17 O3 Co2 -71.1(17) . . . 1_644 ?
C16 C17 O3 Co2 107.5(11) . . . 1_644 ?
O3 C17 O4 Co1 31(2) . . . 1_644 ?
C16 C17 O4 Co1 -147.8(10) . . . 1_644 ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        67.23
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.753
_refine_diff_density_min         -0.878
_refine_diff_density_rms         0.114
