# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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 1406644'
_audit_update_record             
;
2015-08-03 deposited with the CCDC.
2015-08-05 downloaded from the CCDC.
;
#TrackingRef '- 1P-NH3.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H15 Co6 N13 O12'
_chemical_formula_weight         1031.07

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           cubic
_symmetry_space_group_name_H-M   p21(3)

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

_cell_length_a                   17.4611(2)
_cell_length_b                   17.4611(2)
_cell_length_c                   17.4611(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5323.71(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1611
_cell_measurement_theta_min      3.6920
_cell_measurement_theta_max      25.2410

_exptl_crystal_description       'triangular or irregular'
_exptl_crystal_colour            blackish-purple
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2032
_exptl_absorpt_coefficient_mu    1.878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6614
_exptl_absorpt_correction_T_max  0.6828
_exptl_absorpt_process_details   
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         'not available'
_diffrn_standards_interval_count 'not available'
_diffrn_standards_interval_time  'not available'
_diffrn_standards_decay_%        'not available'
_diffrn_reflns_number            6066
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_av_sigmaI/netI    0.0706
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         3.50
_diffrn_reflns_theta_max         24.96
_reflns_number_total             2754
_reflns_number_gt                2340
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.157 -0.053 0.075 2535 424 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
; ?
;
_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)+(0.1083P)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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(5)
_refine_ls_number_reflns         2754
_refine_ls_number_parameters     169
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0557
_refine_ls_wR_factor_ref         0.1716
_refine_ls_wR_factor_gt          0.1594
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.094
_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 0.14404(6) -0.62097(6) -0.98820(6) 0.0218(3) Uani 1 1 d . . .
Co2 Co 0.43604(7) -0.43604(7) -0.93604(7) 0.0239(5) Uani 1 3 d S . .
Co3 Co -0.03675(6) -0.53675(6) -0.96325(6) 0.0204(5) Uani 1 3 d S . .
Co4 Co -0.13910(7) -0.63910(7) -0.86090(7) 0.0265(5) Uani 1 3 d S . .
C1 C -0.2689(6) -0.7323(6) -1.0341(5) 0.034(2) Uani 1 1 d . . .
H1A H -0.2849 -0.7293 -1.0848 0.041 Uiso 1 1 calc R . .
C2 C -0.2531(6) -0.7682(5) -0.9185(5) 0.031(2) Uani 1 1 d . . .
H2A H -0.2569 -0.7968 -0.8737 0.038 Uiso 1 1 calc R . .
C3 C -0.2209(5) -0.6821(5) -0.9988(5) 0.029(2) Uani 1 1 d . . .
C4 C -0.1822(5) -0.6132(5) -1.0249(6) 0.032(2) Uani 1 1 d . . .
C5 C 0.2631(5) -0.4278(5) -0.9229(6) 0.035(2) Uani 1 1 d . . .
H5A H 0.2630 -0.3772 -0.9063 0.042 Uiso 1 1 calc R A .
C6 C 0.2999(5) -0.5377(5) -0.9624(6) 0.032(2) Uani 1 1 d . . .
H6A H 0.3317 -0.5778 -0.9773 0.038 Uiso 1 1 calc R A .
C7 C 0.1989(5) -0.4723(5) -0.9329(5) 0.028(2) Uani 1 1 d . A .
C8 C 0.1184(5) -0.4609(5) -0.9248(5) 0.0268(19) Uani 1 1 d . . .
N1 N -0.2122(4) -0.7068(4) -0.9245(4) 0.0307(18) Uani 1 1 d . . .
N2 N -0.2896(4) -0.7867(4) -0.9844(5) 0.0318(18) Uani 1 1 d . . .
N3 N 0.3262(4) -0.4686(5) -0.9408(5) 0.0330(18) Uani 1 1 d . A .
N4 N 0.2246(4) -0.5429(4) -0.9602(4) 0.0312(18) Uani 1 1 d . A .
N5 N 0.5011(9) -0.5011(9) -1.0011(9) 0.085(8) Uani 0.70 3 d SPU A 1
H5B H 0.5495 -0.4852 -0.9976 0.128 Uiso 0.23 1 d PR A 1
H5C H 0.4854 -0.4976 -1.0493 0.128 Uiso 0.23 1 d PR A 1
H5D H 0.4978 -0.5493 -0.9852 0.128 Uiso 0.23 1 d PR A 1
N5' N 0.5747(14) -0.5747(14) -1.0747(14) 0.055(11) Uani 0.30 3 d SPU B 2
H5'A H 0.6236 -0.5568 -1.0694 0.083 Uiso 0.10 1 d PR B 2
H5'B H 0.5714 -0.6216 -1.0568 0.083 Uiso 0.10 1 d PR B 2
H5'C H 0.5588 -0.5694 -1.1216 0.083 Uiso 0.10 1 d PR B 2
O1 O -0.1794(4) -0.5964(4) -1.0939(4) 0.0414(17) Uani 1 1 d . . .
O2 O -0.1509(3) -0.5717(3) -0.9709(4) 0.0319(15) Uani 1 1 d . . .
O3 O 0.0919(4) -0.4003(3) -0.8982(4) 0.0323(15) Uani 1 1 d . A .
O4 O 0.0770(3) -0.5187(3) -0.9452(3) 0.0267(13) Uani 1 1 d . A .


_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 1.997(6) 8_443 ?
Co1 O3 1.997(6) 11_534 ?
Co1 N4 2.019(7) . ?
Co1 N2 2.043(8) 4_533 ?
Co1 O4 2.262(6) . ?
Co2 N5 1.97(3) . ?
Co2 N3 2.003(7) . ?
Co2 N3 2.003(7) 7_454 ?
Co2 N3 2.003(7) 10_554 ?
Co3 O4 2.036(5) 11_534 ?
Co3 O4 2.036(5) . ?
Co3 O4 2.036(5) 8_443 ?
Co3 O2 2.088(6) . ?
Co3 O2 2.088(6) 8_443 ?
Co3 O2 2.088(6) 11_534 ?
Co4 N1 2.064(7) . ?
Co4 N1 2.064(7) 11_534 ?
Co4 N1 2.064(7) 8_443 ?
Co4 O2 2.262(6) 11_534 ?
Co4 O2 2.262(6) 8_443 ?
Co4 O2 2.262(6) . ?
C1 N2 1.336(12) . ?
C1 C3 1.360(13) . ?
C2 N1 1.293(12) . ?
C2 N2 1.353(12) . ?
C3 N1 1.376(12) . ?
C3 C4 1.453(12) . ?
C4 O1 1.241(12) . ?
C4 O2 1.310(11) . ?
C5 N3 1.350(12) . ?
C5 C7 1.376(13) . ?
C6 N4 1.318(11) . ?
C6 N3 1.344(12) . ?
C7 N4 1.396(11) . ?
C7 C8 1.426(12) . ?
C8 O3 1.245(11) . ?
C8 O4 1.292(10) . ?
N2 Co1 2.043(8) 4_433 ?
O1 Co1 1.997(6) 11_534 ?
O3 Co1 1.997(6) 8_443 ?

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 O3 125.9(3) 8_443 11_534 ?
O1 Co1 N4 118.1(3) 8_443 . ?
O3 Co1 N4 112.1(3) 11_534 . ?
O1 Co1 N2 91.1(3) 8_443 4_533 ?
O3 Co1 N2 98.0(3) 11_534 4_533 ?
N4 Co1 N2 101.2(3) . 4_533 ?
O1 Co1 O4 86.0(3) 8_443 . ?
O3 Co1 O4 88.2(2) 11_534 . ?
N4 Co1 O4 75.4(2) . . ?
N2 Co1 O4 173.7(3) 4_533 . ?
N5 Co2 N3 111.4(2) . . ?
N5 Co2 N3 111.4(2) . 7_454 ?
N3 Co2 N3 107.5(2) . 7_454 ?
N5 Co2 N3 111.4(2) . 10_554 ?
N3 Co2 N3 107.5(2) . 10_554 ?
N3 Co2 N3 107.5(2) 7_454 10_554 ?
O4 Co3 O4 91.4(3) 11_534 . ?
O4 Co3 O4 91.4(3) 11_534 8_443 ?
O4 Co3 O4 91.4(3) . 8_443 ?
O4 Co3 O2 92.3(2) 11_534 . ?
O4 Co3 O2 170.5(3) . . ?
O4 Co3 O2 97.3(2) 8_443 . ?
O4 Co3 O2 97.3(2) 11_534 8_443 ?
O4 Co3 O2 92.3(2) . 8_443 ?
O4 Co3 O2 170.5(3) 8_443 8_443 ?
O2 Co3 O2 78.5(3) . 8_443 ?
O4 Co3 O2 170.5(3) 11_534 11_534 ?
O4 Co3 O2 97.3(2) . 11_534 ?
O4 Co3 O2 92.3(2) 8_443 11_534 ?
O2 Co3 O2 78.5(3) . 11_534 ?
O2 Co3 O2 78.5(3) 8_443 11_534 ?
N1 Co4 N1 106.7(2) . 11_534 ?
N1 Co4 N1 106.7(2) . 8_443 ?
N1 Co4 N1 106.7(2) 11_534 8_443 ?
N1 Co4 O2 149.0(3) . 11_534 ?
N1 Co4 O2 77.6(3) 11_534 11_534 ?
N1 Co4 O2 101.1(3) 8_443 11_534 ?
N1 Co4 O2 101.1(3) . 8_443 ?
N1 Co4 O2 149.0(3) 11_534 8_443 ?
N1 Co4 O2 77.6(3) 8_443 8_443 ?
O2 Co4 O2 71.5(2) 11_534 8_443 ?
N1 Co4 O2 77.6(3) . . ?
N1 Co4 O2 101.1(3) 11_534 . ?
N1 Co4 O2 149.0(3) 8_443 . ?
O2 Co4 O2 71.5(2) 11_534 . ?
O2 Co4 O2 71.5(2) 8_443 . ?
N2 C1 C3 109.3(8) . . ?
N1 C2 N2 112.9(8) . . ?
C1 C3 N1 107.1(8) . . ?
C1 C3 C4 132.7(9) . . ?
N1 C3 C4 120.2(8) . . ?
O1 C4 O2 123.4(8) . . ?
O1 C4 C3 121.3(9) . . ?
O2 C4 C3 115.3(9) . . ?
N3 C5 C7 109.7(8) . . ?
N4 C6 N3 113.2(8) . . ?
C5 C7 N4 106.3(7) . . ?
C5 C7 C8 135.3(9) . . ?
N4 C7 C8 118.4(8) . . ?
O3 C8 O4 124.0(8) . . ?
O3 C8 C7 121.5(9) . . ?
O4 C8 C7 114.4(8) . . ?
C2 N1 C3 106.0(8) . . ?
C2 N1 Co4 140.6(6) . . ?
C3 N1 Co4 113.4(6) . . ?
C1 N2 C2 104.8(8) . . ?
C1 N2 Co1 124.2(7) . 4_433 ?
C2 N2 Co1 130.9(6) . 4_433 ?
C6 N3 C5 105.1(7) . . ?
C6 N3 Co2 126.4(6) . . ?
C5 N3 Co2 128.5(6) . . ?
C6 N4 C7 105.7(8) . . ?
C6 N4 Co1 137.3(6) . . ?
C7 N4 Co1 117.0(6) . . ?
C4 O1 Co1 128.4(6) . 11_534 ?
C4 O2 Co3 127.3(6) . . ?
C4 O2 Co4 111.2(5) . . ?
Co3 O2 Co4 90.6(2) . . ?
C8 O3 Co1 136.8(6) . 8_443 ?
C8 O4 Co3 135.2(6) . . ?
C8 O4 Co1 114.8(5) . . ?
Co3 O4 Co1 109.4(3) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        24.96
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.045
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.149
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1406645'
_audit_update_record             
;
2015-08-03 deposited with the CCDC.
2015-08-05 downloaded from the CCDC.
;
#TrackingRef '-1M-NH3.cif' 

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H15 Co6 N13 O12'
_chemical_formula_weight         1031.07

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           cubic
_symmetry_space_group_name_H-M   p21(3)

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

_cell_length_a                   17.4882(2)
_cell_length_b                   17.4882(2)
_cell_length_c                   17.4882(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5348.54(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5156
_cell_measurement_theta_min      4.658
_cell_measurement_theta_max      42.069

_exptl_crystal_description       'triangular or irregular'
_exptl_crystal_colour            blackish-purple
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2032
_exptl_absorpt_coefficient_mu    1.869
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6422
_exptl_absorpt_correction_T_max  0.6731
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         'not available'
_diffrn_standards_interval_count 'not available'
_diffrn_standards_interval_time  'not available'
_diffrn_standards_decay_%        'not available'
_diffrn_reflns_number            30093
_diffrn_reflns_av_R_equivalents  0.0612
_diffrn_reflns_av_sigmaI/netI    0.0341
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.65
_diffrn_reflns_theta_max         24.98
_reflns_number_total             3138
_reflns_number_gt                3074
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
;
_computing_cell_refinement       
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET) 
;
_computing_data_reduction        
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET) 
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.126 0.087 0.917 2394 463 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
; ?
;
_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)+(0.0695P)²+2.7663P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(3)
_refine_ls_number_reflns         3138
_refine_ls_number_parameters     169
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0378
_refine_ls_wR_factor_ref         0.1075
_refine_ls_wR_factor_gt          0.1065
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.090
_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 -0.35544(3) 0.37906(3) 0.48861(3) 0.01866(17) Uani 1 1 d . . .
Co2 Co -0.43568(4) 0.43568(4) 0.93568(4) 0.0200(2) Uani 1 3 d S . .
Co3 Co -0.53653(3) 0.46347(3) 0.46347(3) 0.0165(2) Uani 1 3 d S . .
Co4 Co -0.13885(4) 0.13885(4) 0.63885(4) 0.0217(2) Uani 1 3 d S . .
C1 C -0.2678(3) 0.2321(3) 0.4654(3) 0.0312(12) Uani 1 1 d . . .
H1A H -0.2844 0.2289 0.4132 0.037 Uiso 1 1 d R . .
C2 C -0.2518(3) 0.2690(3) 0.5797(3) 0.0305(12) Uani 1 1 d . . .
H2A H -0.2552 0.2989 0.6256 0.037 Uiso 1 1 d R . .
C3 C -0.2203(3) 0.1822(3) 0.5001(3) 0.0210(10) Uani 1 1 d . . .
C4 C -0.1811(3) 0.1131(3) 0.4750(3) 0.0237(10) Uani 1 1 d . . .
C5 C -0.4280(3) 0.4196(3) 0.7626(3) 0.0312(12) Uani 1 1 d . . .
H5A H -0.3770 0.3992 0.7627 0.037 Uiso 1 1 d R A .
C6 C -0.5356(3) 0.4638(3) 0.7993(3) 0.0296(11) Uani 1 1 d . . .
H6A H -0.5759 0.4811 0.8324 0.036 Uiso 1 1 d R A .
C7 C -0.4730(3) 0.4322(3) 0.6986(3) 0.0295(11) Uani 1 1 d . A .
C8 C -0.4617(3) 0.4243(3) 0.6168(3) 0.0213(10) Uani 1 1 d . . .
N1 N -0.2108(2) 0.2070(2) 0.5748(2) 0.0275(9) Uani 1 1 d . . .
N2 N -0.2886(2) 0.2875(2) 0.5154(2) 0.0254(9) Uani 1 1 d . . .
N3 N -0.4689(2) 0.4411(3) 0.8253(2) 0.0278(9) Uani 1 1 d . A .
N4 N -0.5429(2) 0.4608(2) 0.7247(2) 0.0276(9) Uani 1 1 d . A .
N5 N -0.5000(5) 0.5000(5) 1.0000(5) 0.099(8) Uani 0.60 3 d SP A 1
H5B H -0.4841 0.4968 1.0490 0.148 Uiso 0.20 1 d PR A 1
H5C H -0.4966 0.5490 0.9843 0.148 Uiso 0.20 1 d PR A 1
H5D H -0.5488 0.4843 0.9968 0.148 Uiso 0.20 1 d PR A 1
N5' N -0.5739(8) 0.5739(8) 1.0739(8) 0.080(10) Uani 0.40 3 d SP B 2
H5'A H -0.5580 0.5705 1.1227 0.120 Uiso 0.13 1 d PR B 2
H5'B H -0.5706 0.6227 1.0580 0.120 Uiso 0.13 1 d PR B 2
H5'C H -0.6227 0.5580 1.0705 0.120 Uiso 0.13 1 d PR B 2
O1 O -0.1792(2) 0.0967(2) 0.4061(2) 0.0352(9) Uani 1 1 d . . .
O2 O -0.15110(19) 0.07136(19) 0.5284(2) 0.0275(8) Uani 1 1 d . . .
O3 O -0.4006(2) 0.3969(2) 0.59136(19) 0.0320(9) Uani 1 1 d . A .
O4 O -0.51884(19) 0.44462(19) 0.57727(17) 0.0239(7) Uani 1 1 d . A .


_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 1.987(3) . ?
Co1 O1 2.011(3) 8 ?
Co1 N4 2.016(4) 5_465 ?
Co1 N2 2.038(4) . ?
Co1 O4 2.273(3) 5_465 ?
Co2 N5 1.947(16) . ?
Co2 N3 2.018(4) 7 ?
Co2 N3 2.018(4) . ?
Co2 N3 2.018(4) 10_545 ?
Co3 O4 2.041(3) 9_456 ?
Co3 O4 2.041(3) . ?
Co3 O4 2.041(3) 5_465 ?
Co3 O2 2.099(3) 4_456 ?
Co3 O2 2.099(3) 12_465 ?
Co3 O2 2.099(3) 8 ?
Co4 N1 2.063(4) 7 ?
Co4 N1 2.063(4) . ?
Co4 N1 2.063(4) 10_545 ?
Co4 O2 2.273(4) . ?
Co4 O2 2.273(3) 10_545 ?
Co4 O2 2.273(4) 7 ?
C1 C3 1.350(7) . ?
C1 N2 1.354(7) . ?
C2 N1 1.303(7) . ?
C2 N2 1.335(6) . ?
C3 N1 1.387(6) . ?
C3 C4 1.457(6) . ?
C4 O1 1.239(6) . ?
C4 O2 1.296(6) . ?
C5 N3 1.362(7) . ?
C5 C7 1.387(7) . ?
C6 N4 1.312(6) . ?
C6 N3 1.314(7) . ?
C7 N4 1.397(6) . ?
C7 C8 1.451(7) . ?
C8 O3 1.253(6) . ?
C8 O4 1.265(6) . ?
N4 Co1 2.016(4) 9_456 ?
O1 Co1 2.011(3) 11_455 ?
O2 Co3 2.099(3) 4_556 ?
O4 Co1 2.273(3) 9_456 ?

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 O1 125.10(16) . 8 ?
O3 Co1 N4 112.85(18) . 5_465 ?
O1 Co1 N4 118.02(18) 8 5_465 ?
O3 Co1 N2 98.26(16) . . ?
O1 Co1 N2 91.43(16) 8 . ?
N4 Co1 N2 100.87(17) 5_465 . ?
O3 Co1 O4 88.68(13) . 5_465 ?
O1 Co1 O4 85.34(14) 8 5_465 ?
N4 Co1 O4 75.31(14) 5_465 5_465 ?
N2 Co1 O4 172.98(15) . 5_465 ?
N5 Co2 N3 111.05(13) . 7 ?
N5 Co2 N3 111.05(12) . . ?
N3 Co2 N3 107.84(13) 7 . ?
N5 Co2 N3 111.05(13) . 10_545 ?
N3 Co2 N3 107.84(13) 7 10_545 ?
N3 Co2 N3 107.84(13) . 10_545 ?
O4 Co3 O4 91.96(14) 9_456 . ?
O4 Co3 O4 91.96(14) 9_456 5_465 ?
O4 Co3 O4 91.96(14) . 5_465 ?
O4 Co3 O2 96.81(13) 9_456 4_456 ?
O4 Co3 O2 91.83(14) . 4_456 ?
O4 Co3 O2 170.32(14) 5_465 4_456 ?
O4 Co3 O2 91.83(14) 9_456 12_465 ?
O4 Co3 O2 170.32(14) . 12_465 ?
O4 Co3 O2 96.81(13) 5_465 12_465 ?
O2 Co3 O2 78.88(15) 4_456 12_465 ?
O4 Co3 O2 170.32(14) 9_456 8 ?
O4 Co3 O2 96.81(13) . 8 ?
O4 Co3 O2 91.83(14) 5_465 8 ?
O2 Co3 O2 78.88(15) 4_456 8 ?
O2 Co3 O2 78.88(15) 12_465 8 ?
N1 Co4 N1 107.00(12) 7 . ?
N1 Co4 N1 107.00(12) 7 10_545 ?
N1 Co4 N1 107.00(12) . 10_545 ?
N1 Co4 O2 149.13(15) 7 . ?
N1 Co4 O2 77.36(14) . . ?
N1 Co4 O2 100.46(15) 10_545 . ?
N1 Co4 O2 100.46(15) 7 10_545 ?
N1 Co4 O2 149.13(14) . 10_545 ?
N1 Co4 O2 77.36(14) 10_545 10_545 ?
O2 Co4 O2 71.83(13) . 10_545 ?
N1 Co4 O2 77.36(14) 7 7 ?
N1 Co4 O2 100.46(15) . 7 ?
N1 Co4 O2 149.13(14) 10_545 7 ?
O2 Co4 O2 71.83(13) . 7 ?
O2 Co4 O2 71.83(13) 10_545 7 ?
C3 C1 N2 109.7(5) . . ?
N1 C2 N2 114.3(4) . . ?
C1 C3 N1 107.1(4) . . ?
C1 C3 C4 133.8(5) . . ?
N1 C3 C4 119.1(4) . . ?
O1 C4 O2 124.0(4) . . ?
O1 C4 C3 119.8(4) . . ?
O2 C4 C3 116.1(4) . . ?
N3 C5 C7 107.9(4) . . ?
N4 C6 N3 114.7(4) . . ?
C5 C7 N4 106.9(4) . . ?
C5 C7 C8 134.7(5) . . ?
N4 C7 C8 118.4(4) . . ?
O3 C8 O4 126.0(4) . . ?
O3 C8 C7 120.2(4) . . ?
O4 C8 C7 113.8(4) . . ?
C2 N1 C3 104.8(4) . . ?
C2 N1 Co4 141.3(4) . . ?
C3 N1 Co4 113.8(3) . . ?
C2 N2 C1 104.0(4) . . ?
C2 N2 Co1 131.3(3) . . ?
C1 N2 Co1 124.6(3) . . ?
C6 N3 C5 105.8(4) . . ?
C6 N3 Co2 126.9(3) . . ?
C5 N3 Co2 127.3(3) . . ?
C6 N4 C7 104.7(4) . . ?
C6 N4 Co1 138.4(4) . 9_456 ?
C7 N4 Co1 116.8(3) . 9_456 ?
C4 O1 Co1 127.9(3) . 11_455 ?
C4 O2 Co3 126.7(3) . 4_556 ?
C4 O2 Co4 111.0(3) . . ?
Co3 O2 Co4 90.18(13) 4_556 . ?
C8 O3 Co1 136.0(3) . . ?
C8 O4 Co3 134.2(3) . . ?
C8 O4 Co1 115.6(3) . 9_456 ?
Co3 O4 Co1 109.34(14) . 9_456 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        24.98
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.063
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.109
####################################################################### 
# 
# 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 1406646'
_audit_update_record             
;
2015-08-03 deposited with the CCDC.
2015-08-05 downloaded from the CCDC.
;
#TrackingRef '- 1P-H2O.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H14 Co6 N12 O13'
_chemical_formula_weight         1032.05

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           cubic
_symmetry_space_group_name_H-M   p21(3)

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

_cell_length_a                   17.5279(8)
_cell_length_b                   17.5279(8)
_cell_length_c                   17.5279(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5385.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3817
_cell_measurement_theta_min      3.2853
_cell_measurement_theta_max      29.1794

_exptl_crystal_description       triangular
_exptl_crystal_colour            reddish-purple
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2032
_exptl_absorpt_coefficient_mu    1.857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6854
_exptl_absorpt_correction_T_max  0.6964
_exptl_absorpt_process_details   
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         'not available'
_diffrn_standards_interval_count 'not available'
_diffrn_standards_interval_time  'not available'
_diffrn_standards_decay_%        'not available'
_diffrn_reflns_number            30619
_diffrn_reflns_av_R_equivalents  0.0755
_diffrn_reflns_av_sigmaI/netI    0.0403
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.64
_diffrn_reflns_theta_max         24.98
_reflns_number_total             3182
_reflns_number_gt                3037
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
;
_computing_cell_refinement       
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET) 
;
_computing_data_reduction        
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET) 
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.094 -0.086 -0.088 2495 523 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
; ?
;

_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)+(0.0640P)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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(3)
_refine_ls_number_reflns         3182
_refine_ls_number_parameters     169
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0372
_refine_ls_wR_factor_ref         0.0991
_refine_ls_wR_factor_gt          0.0977
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co -0.12867(3) -0.89447(3) -0.76174(3) 0.01832(16) Uani 1 1 d . . .
Co2 Co -0.31591(3) -1.18409(3) -0.81591(3) 0.0197(2) Uani 1 3 d S . .
Co3 Co -0.21296(3) -0.71296(3) -0.78704(3) 0.0171(2) Uani 1 3 d S . .
Co4 Co -0.11105(3) -0.61105(3) -0.88895(3) 0.0210(2) Uani 1 3 d S . .
C1 C -0.2844(3) -0.5180(3) -1.0181(3) 0.0296(11) Uani 1 1 d . . .
C2 C -0.1709(3) -0.4798(3) -1.0005(3) 0.0282(11) Uani 1 1 d . . .
C3 C -0.2489(3) -0.5675(3) -0.9702(3) 0.0222(10) Uani 1 1 d . . .
C4 C -0.2746(3) -0.6381(3) -0.9314(3) 0.0246(10) Uani 1 1 d . . .
C5 C -0.3216(3) -1.0109(3) -0.8314(3) 0.0292(11) Uani 1 1 d . . .
C6 C -0.2148(3) -1.0481(3) -0.7854(3) 0.0280(11) Uani 1 1 d . . .
C7 C -0.2769(3) -0.9480(3) -0.8188(3) 0.0277(11) Uani 1 1 d . A .
C8 C -0.2872(3) -0.8657(3) -0.8268(2) 0.0192(9) Uani 1 1 d . . .
N1 N -0.1753(2) -0.5429(2) -0.9597(2) 0.0245(9) Uani 1 1 d . . .
N2 N -0.2347(2) -0.4618(2) -1.0373(2) 0.0263(9) Uani 1 1 d . . .
N3 N -0.2819(2) -1.0745(2) -0.8096(2) 0.0275(9) Uani 1 1 d . A .
N4 N -0.2076(2) -0.9743(2) -0.7889(2) 0.0254(9) Uani 1 1 d . A .
O1 O -0.3441(2) -0.6541(2) -0.9308(2) 0.0344(9) Uani 1 1 d . . .
O1W O -0.2506(5) -1.2494(5) -0.7506(5) 0.102(5) Uani 0.60 3 d SPU A 1
H1WA H -0.2143 -1.2301 -0.7247 0.122 Uiso 0.20 1 d PR A 1
H1WB H -0.2589 -1.2975 -0.7476 0.122 Uiso 0.20 1 d PR A 1
O1W' O -0.1782(7) -1.3218(7) -0.6782(7) 0.091(6) Uani 0.40 3 d SPU B 2
H1WC H -0.1420 -1.3024 -0.6524 0.109 Uiso 0.13 1 d PR B 2
H1WD H -0.1865 -1.3699 -0.6753 0.109 Uiso 0.13 1 d PR B 2
O2 O -0.22096(18) -0.67816(17) -0.90124(18) 0.0257(7) Uani 1 1 d . . .
O3 O -0.3478(2) -0.84035(19) -0.8546(2) 0.0340(9) Uani 1 1 d . A .
O4 O -0.23036(18) -0.82658(16) -0.80573(18) 0.0243(7) Uani 1 1 d . A .
H6A H -0.1746 -1.0805 -0.7662 0.029 Uiso 1 1 d R . .
H2A H -0.1257 -0.4515 -1.0017 0.029 Uiso 1 1 d R . .
H1A H -0.3337 -0.5222 -1.0332 0.029 Uiso 1 1 d R . .
H5A H -0.3698 -1.0098 -0.8489 0.029 Uiso 1 1 d R . .


_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 1.989(3) 8_443 ?
Co1 O1 2.010(3) 8_443 ?
Co1 N4 2.025(4) . ?
Co1 N2 2.042(4) 12_434 ?
Co1 O4 2.278(3) . ?
Co2 O1W 1.983(15) . ?
Co2 N3 2.015(4) . ?
Co2 N3 2.015(4) 6_533 ?
Co2 N3 2.015(4) 12_334 ?
Co3 O4 2.041(3) 8_443 ?
Co3 O4 2.041(3) . ?
Co3 O4 2.041(3) 11_534 ?
Co3 O2 2.097(3) 8_443 ?
Co3 O2 2.097(3) 11_534 ?
Co3 O2 2.097(3) . ?
Co4 N1 2.057(4) 11_534 ?
Co4 N1 2.057(4) 8_443 ?
Co4 N1 2.057(4) . ?
Co4 O2 2.267(3) . ?
Co4 O2 2.267(3) 11_534 ?
Co4 O2 2.267(3) 8_443 ?
C1 C3 1.358(7) . ?
C1 N2 1.357(6) . ?
C2 N1 1.318(6) . ?
C2 N2 1.330(6) . ?
C3 N1 1.374(6) . ?
C3 C4 1.480(6) . ?
C4 O1 1.250(6) . ?
C4 O2 1.287(5) . ?
C5 N3 1.368(6) . ?
C5 C7 1.372(7) . ?
C6 N4 1.302(6) . ?
C6 N3 1.333(6) . ?
C7 N4 1.400(6) . ?
C7 C8 1.459(7) . ?
C8 O3 1.250(5) . ?
C8 O4 1.265(5) . ?
N2 Co1 2.042(4) 6_543 ?
O1 Co1 2.010(3) 11_534 ?
O3 Co1 1.989(3) 11_534 ?

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 O1 123.76(16) 8_443 8_443 ?
O3 Co1 N4 113.25(17) 8_443 . ?
O1 Co1 N4 119.05(17) 8_443 . ?
O3 Co1 N2 98.45(15) 8_443 12_434 ?
O1 Co1 N2 91.44(15) 8_443 12_434 ?
N4 Co1 N2 100.38(16) . 12_434 ?
O3 Co1 O4 88.52(13) 8_443 . ?
O1 Co1 O4 85.85(13) 8_443 . ?
N4 Co1 O4 75.33(13) . . ?
N2 Co1 O4 172.88(14) 12_434 . ?
O1W Co2 N3 110.38(12) . . ?
O1W Co2 N3 110.38(12) . 6_533 ?
N3 Co2 N3 108.55(12) . 6_533 ?
O1W Co2 N3 110.38(12) . 12_334 ?
N3 Co2 N3 108.55(12) . 12_334 ?
N3 Co2 N3 108.55(12) 6_533 12_334 ?
O4 Co3 O4 91.99(13) 8_443 . ?
O4 Co3 O4 91.99(13) 8_443 11_534 ?
O4 Co3 O4 91.99(13) . 11_534 ?
O4 Co3 O2 96.93(12) 8_443 8_443 ?
O4 Co3 O2 91.76(13) . 8_443 ?
O4 Co3 O2 170.20(14) 11_534 8_443 ?
O4 Co3 O2 91.76(13) 8_443 11_534 ?
O4 Co3 O2 170.20(14) . 11_534 ?
O4 Co3 O2 96.93(12) 11_534 11_534 ?
O2 Co3 O2 78.80(14) 8_443 11_534 ?
O4 Co3 O2 170.20(14) 8_443 . ?
O4 Co3 O2 96.93(12) . . ?
O4 Co3 O2 91.76(13) 11_534 . ?
O2 Co3 O2 78.80(14) 8_443 . ?
O2 Co3 O2 78.80(14) 11_534 . ?
N1 Co4 N1 107.29(12) 11_534 8_443 ?
N1 Co4 N1 107.29(12) 11_534 . ?
N1 Co4 N1 107.29(12) 8_443 . ?
N1 Co4 O2 149.11(14) 11_534 . ?
N1 Co4 O2 99.98(14) 8_443 . ?
N1 Co4 O2 77.25(13) . . ?
N1 Co4 O2 77.25(13) 11_534 11_534 ?
N1 Co4 O2 149.11(14) 8_443 11_534 ?
N1 Co4 O2 99.98(14) . 11_534 ?
O2 Co4 O2 71.90(12) . 11_534 ?
N1 Co4 O2 99.99(14) 11_534 8_443 ?
N1 Co4 O2 77.25(13) 8_443 8_443 ?
N1 Co4 O2 149.11(14) . 8_443 ?
O2 Co4 O2 71.90(12) . 8_443 ?
O2 Co4 O2 71.90(12) 11_534 8_443 ?
C3 C1 N2 108.9(4) . . ?
N1 C2 N2 114.4(4) . . ?
C1 C3 N1 108.1(4) . . ?
C1 C3 C4 132.8(4) . . ?
N1 C3 C4 119.1(4) . . ?
O1 C4 O2 125.7(4) . . ?
O1 C4 C3 119.2(4) . . ?
O2 C4 C3 115.0(4) . . ?
N3 C5 C7 108.6(4) . . ?
N4 C6 N3 114.5(4) . . ?
C5 C7 N4 106.9(4) . . ?
C5 C7 C8 135.0(4) . . ?
N4 C7 C8 118.0(4) . . ?
O3 C8 O4 126.1(4) . . ?
O3 C8 C7 119.7(4) . . ?
O4 C8 C7 114.2(4) . . ?
C2 N1 C3 104.2(4) . . ?
C2 N1 Co4 141.4(3) . . ?
C3 N1 Co4 114.3(3) . . ?
C2 N2 C1 104.3(4) . . ?
C2 N2 Co1 131.6(3) . 6_543 ?
C1 N2 Co1 124.1(3) . 6_543 ?
C6 N3 C5 104.9(4) . . ?
C6 N3 Co2 127.5(3) . . ?
C5 N3 Co2 127.6(3) . . ?
C6 N4 C7 105.2(4) . . ?
C6 N4 Co1 137.9(3) . . ?
C7 N4 Co1 116.9(3) . . ?
C4 O1 Co1 126.8(3) . 11_534 ?
C4 O2 Co3 126.9(3) . . ?
C4 O2 Co4 112.1(3) . . ?
Co3 O2 Co4 90.19(12) . . ?
C8 O3 Co1 136.6(3) . 11_534 ?
C8 O4 Co3 133.9(3) . . ?
C8 O4 Co1 115.6(3) . . ?
Co3 O4 Co1 109.78(14) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        24.98
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.735
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.089


#End of Crystallographic Information File 


