# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# 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_sad
_database_code_depnum_ccdc_archive 'CCDC 1510829'
_audit_update_record             
;
2016-10-20 deposited with the CCDC.
2017-09-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H68 Co4 N16 O28'
_chemical_formula_sum            'C36 H68 Co4 N16 O28'
_chemical_formula_weight         1408.78

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           Tetragonal
_symmetry_space_group_name_H-M   I4(1)/amd

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+1/4, x+3/4, z+1/4'
'y+1/4, -x+1/4, z+3/4'
'-x+1/2, y, -z+1/2'
'x, -y, -z'
'y+1/4, x+3/4, -z+1/4'
'-y+1/4, -x+1/4, -z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+3/4, x+5/4, z+3/4'
'y+3/4, -x+3/4, z+5/4'
'-x+1, y+1/2, -z+1'
'x+1/2, -y+1/2, -z+1/2'
'y+3/4, x+5/4, -z+3/4'
'-y+3/4, -x+3/4, -z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-1/4, -x-3/4, -z-1/4'
'-y-1/4, x-1/4, -z-3/4'
'x-1/2, -y, z-1/2'
'-x, y, z'
'-y-1/4, -x-3/4, z-1/4'
'y-1/4, x-1/4, z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y+1/4, -x-1/4, -z+1/4'
'-y+1/4, x+1/4, -z-1/4'
'x, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'
'-y+1/4, -x-1/4, z+1/4'
'y+1/4, x+1/4, z-1/4'

_cell_length_a                   18.125(8)
_cell_length_b                   18.125(8)
_cell_length_c                   22.375(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     7351(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1740
_cell_measurement_theta_min      1.45
_cell_measurement_theta_max      25.03

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2912
_exptl_absorpt_coefficient_mu    0.964
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.4671
_exptl_absorpt_correction_T_max  0.5381
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            22744
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_av_sigmaI/netI    0.0207
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.45
_diffrn_reflns_theta_max         25.03
_reflns_number_total             1740
_reflns_number_gt                1287
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  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)+(0.1874P)²+25.4024P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1740
_refine_ls_number_parameters     122
_refine_ls_number_restraints     52
_refine_ls_R_factor_all          0.0957
_refine_ls_R_factor_gt           0.0755
_refine_ls_wR_factor_ref         0.2999
_refine_ls_wR_factor_gt          0.2691
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_restrained_S_all      1.120
_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 0.33247(4) 0.41753(4) 0.1250 0.0492(6) Uani 1 2 d S A .
O1 O 0.3312(2) 0.4133(2) 0.2107(2) 0.0555(12) Uani 1 1 d . . .
O2 O 0.3458(3) 0.3364(2) 0.28774(17) 0.0668(13) Uani 1 1 d . . .
O3 O 0.2549(11) 0.2971(9) 0.0122(8) 0.145(5) Uani 0.50 1 d PU . .
N1 N 0.3310(2) 0.3109(3) 0.13031(19) 0.0480(12) Uani 1 1 d . . .
N2 N 0.3284(3) 0.5250(3) 0.1291(2) 0.0671(16) Uani 1 1 d D . .
C1 C 0.3267(5) 0.2500 0.0957(4) 0.0502(19) Uani 1 2 d S . .
C2 C 0.3373(3) 0.2880(3) 0.1888(2) 0.0450(13) Uani 1 1 d . . .
C3 C 0.3383(3) 0.3478(3) 0.2335(2) 0.0515(14) Uani 1 1 d . . .
C4 C 0.3171(8) 0.2500 0.0301(7) 0.109(4) Uani 1 2 d SU . .
C5 C 0.2533(10) 0.5529(14) 0.1386(10) 0.092(5) Uani 0.50 1 d PDU A 1
H5 H 0.2481 0.5383 0.1805 0.111 Uiso 0.50 1 calc PR A 1
C5' C 0.2535(10) 0.5493(14) 0.1087(9) 0.092(5) Uani 0.50 1 d PDU A 2
H5' H 0.2491 0.5425 0.0654 0.111 Uiso 0.50 1 calc PR A 2
C6 C 0.255(3) 0.6329(15) 0.1477(19) 0.093(9) Uani 0.25 1 d PDU A 1
H6A H 0.2626 0.6434 0.1893 0.139 Uiso 0.25 1 calc PR A 1
H6B H 0.2083 0.6537 0.1354 0.139 Uiso 0.25 1 calc PR A 1
H6C H 0.2937 0.6542 0.1245 0.139 Uiso 0.25 1 calc PR A 1
C6' C 0.233(2) 0.6244(17) 0.1247(17) 0.093(9) Uani 0.25 1 d PDU A 2
H6'1 H 0.1926 0.6403 0.1000 0.139 Uiso 0.25 1 calc PR A 2
H6'2 H 0.2744 0.6566 0.1187 0.139 Uiso 0.25 1 calc PR A 2
H6'3 H 0.2183 0.6259 0.1659 0.139 Uiso 0.25 1 calc PR A 2
O1W O 0.4186(9) 0.2500 0.3818(6) 0.171(5) Uani 1 2 d SU . .
O2W O 0.1221(11) 0.3481(11) 0.0248(10) 0.162(6) Uani 0.50 1 d PU . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Co1 0.0513(6) 0.0513(6) 0.0449(8) 0.0057(3) 0.0057(3) 0.0061(4)
O1 0.069(3) 0.051(2) 0.047(2) -0.0028(17) 0.0096(18) 0.0093(17)
O2 0.101(3) 0.062(3) 0.037(2) -0.0032(19) 0.003(2) 0.009(2)
O3 0.145(6) 0.145(6) 0.145(6) 0.0001(10) -0.0004(10) 0.0004(10)
N1 0.048(3) 0.054(3) 0.042(3) 0.005(2) -0.0001(19) 0.0026(19)
N2 0.078(4) 0.052(3) 0.071(4) 0.006(3) 0.022(3) 0.014(2)
C1 0.059(5) 0.048(4) 0.044(4) 0.000 -0.002(3) 0.000
C2 0.044(3) 0.056(3) 0.034(3) 0.000(2) 0.003(2) 0.000(2)
C3 0.055(3) 0.054(3) 0.046(3) -0.005(3) 0.007(2) 0.005(2)
C4 0.109(4) 0.109(4) 0.109(4) 0.000 -0.0004(10) 0.000
C5 0.091(6) 0.081(6) 0.105(12) -0.005(10) 0.026(9) 0.028(5)
C5' 0.091(6) 0.081(6) 0.105(12) -0.005(10) 0.026(9) 0.028(5)
C6 0.089(14) 0.093(11) 0.097(15) 0.006(11) 0.000(11) 0.019(10)
C6' 0.089(14) 0.093(11) 0.097(15) 0.006(11) 0.000(11) 0.019(10)
O1W 0.171(5) 0.172(5) 0.171(5) 0.000 -0.0007(10) 0.000
O2W 0.162(7) 0.162(7) 0.162(7) 0.0000(10) -0.0001(10) -0.0005(10)

_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 1.920(5) 16_554 ?
Co1 O1 1.920(5) . ?
Co1 N1 1.936(5) 16_554 ?
Co1 N1 1.936(5) . ?
Co1 N2 1.952(6) . ?
Co1 N2 1.952(6) 16_554 ?
O1 C3 1.297(7) . ?
O2 C3 1.238(7) . ?
O3 C4 1.47(2) . ?
O3 O3 1.71(3) 29 ?
N1 C1 1.352(7) . ?
N1 C2 1.378(7) . ?
N2 C5 1.467(15) . ?
N2 C5' 1.498(16) . ?
C1 N1 1.352(7) 29 ?
C1 C4 1.478(17) . ?
C2 C2 1.378(11) 29 ?
C2 C3 1.476(8) . ?
C4 O3 1.47(2) 29 ?
C5 C6 1.466(19) . ?
C5 C5 1.56(5) 16_554 ?
C5 H5 0.9800 . ?
C5' C6' 1.457(19) . ?
C5' C5' 1.54(5) 16_554 ?
C5' H5' 0.9800 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C6' H6'1 0.9600 . ?
C6' H6'2 0.9600 . ?
C6' H6'3 0.9600 . ?

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 177.7(3) 16_554 . ?
O1 Co1 N1 84.16(17) 16_554 16_554 ?
O1 Co1 N1 94.21(18) . 16_554 ?
O1 Co1 N1 94.21(18) 16_554 . ?
O1 Co1 N1 84.16(17) . . ?
N1 Co1 N1 91.8(3) 16_554 . ?
O1 Co1 N2 92.1(2) 16_554 . ?
O1 Co1 N2 89.6(2) . . ?
N1 Co1 N2 91.55(19) 16_554 . ?
N1 Co1 N2 173.1(2) . . ?
O1 Co1 N2 89.6(2) 16_554 16_554 ?
O1 Co1 N2 92.1(2) . 16_554 ?
N1 Co1 N2 173.1(2) 16_554 16_554 ?
N1 Co1 N2 91.55(19) . 16_554 ?
N2 Co1 N2 85.8(3) . 16_554 ?
C3 O1 Co1 115.4(4) . . ?
C4 O3 O3 54.5(7) . 29 ?
C1 N1 C2 107.6(5) . . ?
C1 N1 Co1 141.4(4) . . ?
C2 N1 Co1 111.0(4) . . ?
C5 N2 C5' 26.2(11) . . ?
C5 N2 Co1 112.7(11) . . ?
C5' N2 Co1 108.2(11) . . ?
N1 C1 N1 109.6(7) . 29 ?
N1 C1 C4 125.2(3) . . ?
N1 C1 C4 125.2(3) 29 . ?
N1 C2 C2 107.6(3) . 29 ?
N1 C2 C3 115.1(5) . . ?
C2 C2 C3 137.3(3) 29 . ?
O2 C3 O1 123.3(5) . . ?
O2 C3 C2 122.9(6) . . ?
O1 C3 C2 113.8(5) . . ?
O3 C4 O3 71.0(15) 29 . ?
O3 C4 C1 111.2(12) 29 . ?
O3 C4 C1 111.2(12) . . ?
C6 C5 N2 110(2) . . ?
C6 C5 C5 135.2(18) . 16_554 ?
N2 C5 C5 108.9(10) . 16_554 ?
C6 C5 H5 97.7 . . ?
N2 C5 H5 97.7 . . ?
C5 C5 H5 97.7 16_554 . ?
C6' C5' N2 116(2) . . ?
C6' C5' C5' 108(2) . 16_554 ?
N2 C5' C5' 103.6(12) . 16_554 ?
C6' C5' H5' 109.9 . . ?
N2 C5' H5' 109.9 . . ?
C5' C5' H5' 109.9 16_554 . ?
C5' C6' H6'1 109.5 . . ?
C5' C6' H6'2 109.5 . . ?
H6'1 C6' H6'2 109.5 . . ?
C5' C6' H6'3 109.5 . . ?
H6'1 C6' H6'3 109.5 . . ?
H6'2 C6' H6'3 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.129
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.150
####################################################################### 
# 
# 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_sad_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1510828'
_audit_update_record             
;
2016-11-14 deposited with the CCDC.
2017-09-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C32 H64 Co4 N20 O24'
_chemical_formula_sum            'C32 H64 Co4 N20 O24'
_chemical_formula_weight         1348.75

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           Tetragonal
_symmetry_space_group_name_H-M   I4(1)/amd

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+1/4, x+3/4, z+1/4'
'y+1/4, -x+1/4, z+3/4'
'-x+1/2, y, -z+1/2'
'x, -y, -z'
'y+1/4, x+3/4, -z+1/4'
'-y+1/4, -x+1/4, -z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+3/4, x+5/4, z+3/4'
'y+3/4, -x+3/4, z+5/4'
'-x+1, y+1/2, -z+1'
'x+1/2, -y+1/2, -z+1/2'
'y+3/4, x+5/4, -z+3/4'
'-y+3/4, -x+3/4, -z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-1/4, -x-3/4, -z-1/4'
'-y-1/4, x-1/4, -z-3/4'
'x-1/2, -y, z-1/2'
'-x, y, z'
'-y-1/4, -x-3/4, z-1/4'
'y-1/4, x-1/4, z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y+1/4, -x-1/4, -z+1/4'
'-y+1/4, x+1/4, -z-1/4'
'x, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'
'-y+1/4, -x-1/4, z+1/4'
'y+1/4, x+1/4, z-1/4'

_cell_length_a                   19.1419(2)
_cell_length_b                   19.1419(2)
_cell_length_c                   21.8929(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     8021.83(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2001
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      21.01

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.117
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2784
_exptl_absorpt_coefficient_mu    0.879
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7757
_exptl_absorpt_correction_T_max  0.8018
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            14119
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_av_sigmaI/netI    0.0335
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.41
_diffrn_reflns_theta_max         25.37
_reflns_number_total             1920
_reflns_number_gt                1132
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  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)+(0.1600P)²+5.3589P] 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       0.0009(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1920
_refine_ls_number_parameters     113
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1164
_refine_ls_R_factor_gt           0.0730
_refine_ls_wR_factor_ref         0.2628
_refine_ls_wR_factor_gt          0.2192
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.044
_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 0.15769(3) 0.59231(3) 0.1250 0.0571(5) Uani 1 2 d S B .
O1 O 0.15415(16) 0.59027(17) 0.03764(19) 0.0626(10) Uani 1 1 d . . .
O2 O 0.08181(19) 0.59067(19) -0.04200(15) 0.0716(11) Uani 1 1 d . . .
N1 N 0.0575(2) 0.59027(19) 0.11836(18) 0.0551(11) Uani 1 1 d . . .
N2 N 0.0000 0.5900(4) 0.2157(3) 0.080(2) Uani 1 2 d S . .
H2A H 0.0389 0.5897 0.2353 0.096 Uiso 0.50 1 calc PR . .
H2B H -0.0389 0.5902 0.2353 0.096 Uiso 0.50 1 calc PR . .
N3 N 0.2582(2) 0.5882(2) 0.1200(2) 0.0735(14) Uani 1 1 d . . .
H3A H 0.2720 0.5952 0.0812 0.088 Uiso 1 1 calc R A 1
H3B H 0.2772 0.6219 0.1434 0.088 Uiso 1 1 calc R A 1
C1 C 0.0000 0.5904(3) 0.1537(3) 0.0552(17) Uani 1 2 d S . .
C2 C 0.0358(2) 0.5897(2) 0.0593(2) 0.0509(12) Uani 1 1 d . . .
C3 C 0.0920(3) 0.5898(2) 0.0137(2) 0.0565(13) Uani 1 1 d . . .
C4 C 0.2834(8) 0.5149(8) 0.1425(8) 0.084(4) Uani 0.50 1 d PU B 1
H4 H 0.2807 0.5090 0.1869 0.100 Uiso 0.50 1 calc PR B 1
C4' C 0.2826(9) 0.5162(9) 0.1108(9) 0.104(5) Uani 0.50 1 d PU B 2
H4' H 0.2752 0.5085 0.0670 0.124 Uiso 0.50 1 calc PR B 2
C5 C 0.3553(10) 0.5070(11) 0.1177(8) 0.130(6) Uani 0.50 1 d PU . .
H5A H 0.3871 0.5345 0.1417 0.195 Uiso 0.50 1 calc PR B 1
H5B H 0.3563 0.5228 0.0761 0.195 Uiso 0.50 1 calc PR B 1
H5C H 0.3688 0.4588 0.1194 0.195 Uiso 0.50 1 calc PR B 1
O1W O 0.0000 0.5944(8) -0.1532(9) 0.133(6) Uiso 0.50 2 d SP . .
O2W O 0.3325(8) 0.6535(7) 0.0088(7) 0.140(5) Uiso 0.40 1 d P . .
O3W O 0.0000 0.7500 0.2790(18) 0.157(12) Uiso 0.40 4 d SP . .
O4W O 0.4528(14) 0.5999(12) 0.1371(13) 0.134(9) Uiso 0.25 1 d P . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Co1 0.0571(6) 0.0571(6) 0.0572(7) -0.0082(3) -0.0082(3) 0.0059(4)
O1 0.055(2) 0.075(2) 0.058(2) -0.0169(17) 0.0010(16) 0.0079(16)
O2 0.066(2) 0.099(3) 0.050(2) -0.0153(18) 0.0025(17) 0.001(2)
N1 0.057(2) 0.057(3) 0.051(2) -0.0069(18) -0.0003(18) 0.0006(19)
N2 0.069(4) 0.124(6) 0.047(3) 0.000(4) 0.000 0.000
N3 0.063(3) 0.082(3) 0.076(3) -0.030(2) -0.013(2) 0.011(2)
C1 0.065(4) 0.054(4) 0.046(4) 0.002(3) 0.000 0.000
C2 0.055(2) 0.050(3) 0.047(2) -0.003(2) 0.000(2) -0.003(2)
C3 0.057(3) 0.055(3) 0.057(3) -0.013(2) 0.002(2) 0.002(2)
C4 0.083(4) 0.084(4) 0.084(4) -0.0004(10) -0.0001(10) 0.0008(10)
C4' 0.103(5) 0.104(5) 0.104(5) 0.0003(10) 0.0002(10) 0.0005(10)
C5 0.130(6) 0.130(6) 0.130(6) -0.0002(10) -0.0002(10) 0.0001(10)

_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 1.914(4) . ?
Co1 O1 1.914(4) 16_554 ?
Co1 N1 1.924(4) 16_554 ?
Co1 N1 1.924(4) . ?
Co1 N3 1.930(5) . ?
Co1 N3 1.930(5) 16_554 ?
O1 C3 1.301(6) . ?
O2 C3 1.234(6) . ?
N1 C1 1.346(5) . ?
N1 C2 1.357(6) . ?
N2 C1 1.356(9) . ?
N2 H2A 0.8600 . ?
N2 H2B 0.8600 . ?
N3 C4' 1.470(16) . ?
N3 C4 1.565(15) . ?
N3 H3A 0.9000 . ?
N3 H3B 0.9000 . ?
C1 N1 1.346(5) 22 ?
C2 C2 1.371(9) 22 ?
C2 C3 1.468(7) . ?
C4 C5 1.49(2) . ?
C4 C4 1.52(3) 16_554 ?
C4 H4 0.9800 . ?
C4' C5 1.41(2) . ?
C4' C4' 1.46(4) 16_554 ?
C4' H4' 0.9800 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
O4W O4W 1.81(5) 22_655 ?

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 178.8(2) . 16_554 ?
O1 Co1 N1 95.54(15) . 16_554 ?
O1 Co1 N1 83.62(15) 16_554 16_554 ?
O1 Co1 N1 83.62(15) . . ?
O1 Co1 N1 95.54(15) 16_554 . ?
N1 Co1 N1 92.6(2) 16_554 . ?
O1 Co1 N3 88.73(17) . . ?
O1 Co1 N3 92.17(17) 16_554 . ?
N1 Co1 N3 91.40(17) 16_554 . ?
N1 Co1 N3 171.65(17) . . ?
O1 Co1 N3 92.17(17) . 16_554 ?
O1 Co1 N3 88.73(17) 16_554 16_554 ?
N1 Co1 N3 171.65(18) 16_554 16_554 ?
N1 Co1 N3 91.40(17) . 16_554 ?
N3 Co1 N3 85.5(3) . 16_554 ?
C3 O1 Co1 115.8(3) . . ?
C1 N1 C2 107.3(4) . . ?
C1 N1 Co1 140.5(4) . . ?
C2 N1 Co1 112.2(3) . . ?
C1 N2 H2A 120.0 . . ?
C1 N2 H2B 120.0 . . ?
H2A N2 H2B 120.0 . . ?
C4' N3 C4 26.2(8) . . ?
C4' N3 Co1 111.2(8) . . ?
C4 N3 Co1 109.0(6) . . ?
C4' N3 H3A 85.2 . . ?
C4 N3 H3A 109.9 . . ?
Co1 N3 H3A 109.9 . . ?
C4' N3 H3B 128.5 . . ?
C4 N3 H3B 109.9 . . ?
Co1 N3 H3B 109.9 . . ?
H3A N3 H3B 108.3 . . ?
N1 C1 N1 109.7(6) . 22 ?
N1 C1 N2 125.1(3) . . ?
N1 C1 N2 125.1(3) 22 . ?
N1 C2 C2 107.8(3) . 22 ?
N1 C2 C3 115.1(4) . . ?
C2 C2 C3 137.1(3) 22 . ?
O2 C3 O1 122.8(5) . . ?
O2 C3 C2 123.9(5) . . ?
O1 C3 C2 113.3(4) . . ?
C5 C4 C4 108.6(15) . 16_554 ?
C5 C4 N3 105.1(13) . . ?
C4 C4 N3 101.5(9) 16_554 . ?
C5 C4 H4 113.6 . . ?
C4 C4 H4 113.6 16_554 . ?
N3 C4 H4 113.6 . . ?
C5 C4' C4' 120.4(14) . 16_554 ?
C5 C4' N3 114.5(16) . . ?
C4' C4' N3 109.9(9) 16_554 . ?
C5 C4' H4' 103.2 . . ?
C4' C4' H4' 103.2 16_554 . ?
N3 C4' H4' 103.2 . . ?
C4' C5 C4 27.6(9) . . ?
C4' C5 H5A 128.1 . . ?
C4 C5 H5A 109.5 . . ?
C4' C5 H5B 83.0 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4' C5 H5C 113.0 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2A O1 0.86 2.37 3.060(3) 137.6 16_554
N2 H2B O1 0.86 2.37 3.060(3) 137.7 27_465
N3 H3A O2W 0.90 2.26 3.084(17) 152.4 .
N3 H3B O2 0.90 2.06 2.923(5) 159.1 12_454

_diffrn_measured_fraction_theta_max 0.979
_diffrn_reflns_theta_full        25.37
_diffrn_measured_fraction_theta_full 0.979
_refine_diff_density_max         0.685
_refine_diff_density_min         -0.325
_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_sad_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1510830'
_audit_update_record             
;
2016-10-20 deposited with the CCDC.
2017-09-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H86 Co4 N16 O25'
_chemical_formula_sum            'C44 H86 Co4 N16 O25'
_chemical_formula_weight         1475.01

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           Tetragonal
_symmetry_space_group_name_H-M   I4(1)/amd

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+1/4, x+3/4, z+1/4'
'y+1/4, -x+1/4, z+3/4'
'-x+1/2, y, -z+1/2'
'x, -y, -z'
'y+1/4, x+3/4, -z+1/4'
'-y+1/4, -x+1/4, -z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+3/4, x+5/4, z+3/4'
'y+3/4, -x+3/4, z+5/4'
'-x+1, y+1/2, -z+1'
'x+1/2, -y+1/2, -z+1/2'
'y+3/4, x+5/4, -z+3/4'
'-y+3/4, -x+3/4, -z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-1/4, -x-3/4, -z-1/4'
'-y-1/4, x-1/4, -z-3/4'
'x-1/2, -y, z-1/2'
'-x, y, z'
'-y-1/4, -x-3/4, z-1/4'
'y-1/4, x-1/4, z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y+1/4, -x-1/4, -z+1/4'
'-y+1/4, x+1/4, -z-1/4'
'x, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'
'-y+1/4, -x-1/4, z+1/4'
'y+1/4, x+1/4, z-1/4'

_cell_length_a                   19.597(4)
_cell_length_b                   19.597(4)
_cell_length_c                   20.713(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     7955(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1884
_cell_measurement_theta_min      1.43
_cell_measurement_theta_max      25.07

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3080
_exptl_absorpt_coefficient_mu    0.891
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.5310
_exptl_absorpt_correction_T_max  0.6487
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            24932
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_av_sigmaI/netI    0.0249
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.43
_diffrn_reflns_theta_max         25.07
_reflns_number_total             1884
_reflns_number_gt                1410
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  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)+(0.1605P)²+25.7257P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1884
_refine_ls_number_parameters     138
_refine_ls_number_restraints     68
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0667
_refine_ls_wR_factor_ref         0.2439
_refine_ls_wR_factor_gt          0.2156
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.043
_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 0.15502(3) 0.59498(3) 0.1250 0.0329(4) Uani 1 2 d S B .
O1 O 0.16443(16) 0.60073(15) 0.21603(17) 0.0376(8) Uani 1 1 d . . .
O2 O 0.17125(18) 0.67201(17) 0.29862(14) 0.0455(9) Uani 1 1 d . . .
N1 N 0.15664(17) 0.6941(2) 0.12893(16) 0.0343(9) Uani 1 1 d . . .
N2 N 0.15901(19) 0.4970(2) 0.1350(2) 0.0457(11) Uani 1 1 d D . .
C1 C 0.1526(3) 0.7500 0.0920(3) 0.0373(15) Uani 1 2 d S . .
C2 C 0.1628(2) 0.7151(2) 0.1916(2) 0.0320(9) Uani 1 1 d . . .
C3 C 0.1670(2) 0.6613(2) 0.2403(2) 0.0338(10) Uani 1 1 d . . .
C4 C 0.1440(5) 0.7500 0.0203(4) 0.062(2) Uani 1 2 d S . .
C5 C 0.0852(15) 0.7500 -0.0037(16) 0.134(5) Uani 0.50 2 d SPU A 1
H5A H 0.0602 0.7902 0.0099 0.160 Uiso 0.25 1 calc PR A 1
H5B H 0.0602 0.7098 0.0099 0.160 Uiso 0.25 1 calc PR A 1
C6 C 0.0946(16) 0.7500 -0.0770(16) 0.134(5) Uani 0.50 2 d SPU A 1
C5' C 0.2046(16) 0.7500 -0.0190(15) 0.134(5) Uani 0.50 2 d SPU A 2
H5'1 H 0.2319 0.7099 -0.0096 0.160 Uiso 0.25 1 calc PR A 2
H5'2 H 0.2319 0.7901 -0.0096 0.160 Uiso 0.25 1 calc PR A 2
C6' C 0.1835(18) 0.7500 -0.0915(16) 0.134(5) Uani 0.50 2 d SPU A 2
C7 C 0.2257(9) 0.4742(17) 0.1078(9) 0.071(4) Uani 0.50 1 d PDU B 1
H7 H 0.2280 0.4758 0.0605 0.085 Uiso 0.50 1 calc PR B 1
C7' C 0.2297(9) 0.4723(17) 0.1334(9) 0.071(4) Uani 0.50 1 d PDU B 2
H7' H 0.2365 0.4795 0.1798 0.085 Uiso 0.50 1 calc PR B 2
C8 C 0.2429(10) 0.4023(6) 0.1375(10) 0.103(6) Uani 0.50 1 d P . .
O1W O 0.1526(10) 0.7500 0.4117(10) 0.114(6) Uani 0.50 2 d SPU . .
O2W O 0.3178(16) 0.2500 0.2333(14) 0.089(7) Uani 0.25 2 d SPU . .
O3W O 0.1073(9) 0.3886(9) 0.2435(9) 0.163(6) Uani 0.50 1 d PU . .
O4W O 0.360(2) 0.2500 0.098(2) 0.128(12) Uani 0.25 2 d SPU . .
O5W O 0.1073(18) 0.7500 0.3998(17) 0.101(9) Uani 0.25 2 d SPU . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Co1 0.0334(5) 0.0334(5) 0.0319(6) -0.0046(2) -0.0046(2) 0.0016(3)
O1 0.0449(19) 0.0335(17) 0.0344(18) 0.0001(13) -0.0075(13) 0.0047(12)
O2 0.061(2) 0.0436(19) 0.0315(17) -0.0005(14) -0.0090(14) 0.0070(15)
N1 0.036(2) 0.035(2) 0.032(2) -0.0019(15) -0.0025(14) 0.0010(14)
N2 0.055(3) 0.035(2) 0.047(2) -0.0046(18) -0.0138(18) 0.0051(18)
C1 0.045(4) 0.039(4) 0.028(3) 0.000 -0.002(3) 0.000
C2 0.030(2) 0.037(2) 0.029(2) -0.0003(18) -0.0042(16) -0.0018(17)
C3 0.031(2) 0.036(2) 0.034(2) 0.0018(19) -0.0059(17) 0.0013(17)
C4 0.104(7) 0.048(4) 0.032(4) 0.000 -0.009(4) 0.000
C5 0.134(5) 0.134(5) 0.134(5) 0.000 0.0000(5) 0.000
C6 0.134(5) 0.134(5) 0.134(5) 0.000 0.0000(5) 0.000
C5' 0.134(5) 0.134(5) 0.134(5) 0.000 0.0000(5) 0.000
C6' 0.134(5) 0.134(5) 0.134(5) 0.000 0.0000(5) 0.000
C7 0.059(4) 0.057(4) 0.096(12) 0.013(11) -0.017(7) 0.019(3)
C7' 0.059(4) 0.057(4) 0.096(12) 0.013(11) -0.017(7) 0.019(3)
C8 0.126(15) 0.035(7) 0.147(16) -0.015(7) -0.031(12) 0.024(7)
O1W 0.114(6) 0.114(6) 0.113(6) 0.000 0.0000(10) 0.000
O2W 0.089(7) 0.089(7) 0.088(7) 0.000 -0.0002(10) 0.000
O3W 0.163(6) 0.163(6) 0.163(6) 0.0001(10) 0.0000(10) 0.0000(10)
O4W 0.128(12) 0.128(12) 0.128(12) 0.000 0.0001(10) 0.000
O5W 0.101(9) 0.101(9) 0.101(9) 0.000 0.0004(10) 0.000

_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 1.898(4) 16_554 ?
Co1 O1 1.898(4) . ?
Co1 N2 1.933(4) 16_554 ?
Co1 N2 1.933(4) . ?
Co1 N1 1.944(4) . ?
Co1 N1 1.944(4) 16_554 ?
O1 C3 1.290(5) . ?
O2 C3 1.230(5) . ?
N1 C1 1.338(5) . ?
N1 C2 1.367(5) . ?
N2 C7' 1.469(15) . ?
N2 C7 1.493(15) . ?
C1 N1 1.338(5) 29_565 ?
C1 C4 1.495(9) . ?
C2 C2 1.367(9) 29_565 ?
C2 C3 1.461(6) . ?
C4 C5 1.25(3) . ?
C4 C5' 1.44(3) . ?
C5 C6 1.53(4) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5' C6' 1.56(4) . ?
C5' H5'1 0.9700 . ?
C5' H5'2 0.9700 . ?
C7 C7 1.56(6) 16_554 ?
C7 C8 1.57(3) . ?
C7 H7 0.9800 . ?
C7' C7' 1.38(6) 16_554 ?
C7' C8 1.40(3) . ?
C7' H7' 0.9800 . ?
O1W O5W 0.92(3) . ?

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 176.93(18) 16_554 . ?
O1 Co1 N2 87.03(15) 16_554 16_554 ?
O1 Co1 N2 90.73(16) . 16_554 ?
O1 Co1 N2 90.73(16) 16_554 . ?
O1 Co1 N2 87.03(15) . . ?
N2 Co1 N2 86.1(2) 16_554 . ?
O1 Co1 N1 98.03(14) 16_554 . ?
O1 Co1 N1 84.12(13) . . ?
N2 Co1 N1 91.64(15) 16_554 . ?
N2 Co1 N1 170.82(16) . . ?
O1 Co1 N1 84.12(13) 16_554 16_554 ?
O1 Co1 N1 98.03(14) . 16_554 ?
N2 Co1 N1 170.82(16) 16_554 16_554 ?
N2 Co1 N1 91.64(15) . 16_554 ?
N1 Co1 N1 92.0(2) . 16_554 ?
C3 O1 Co1 116.4(3) . . ?
C1 N1 C2 107.5(4) . . ?
C1 N1 Co1 142.5(3) . . ?
C2 N1 Co1 110.0(3) . . ?
C7' N2 C7 20.9(12) . . ?
C7' N2 Co1 111.3(13) . . ?
C7 N2 Co1 107.0(13) . . ?
N1 C1 N1 109.9(5) 29_565 . ?
N1 C1 C4 125.0(3) 29_565 . ?
N1 C1 C4 125.0(3) . . ?
N1 C2 C2 107.6(2) . 29_565 ?
N1 C2 C3 116.3(4) . . ?
C2 C2 C3 136.2(2) 29_565 . ?
O2 C3 O1 122.8(4) . . ?
O2 C3 C2 124.0(4) . . ?
O1 C3 C2 113.2(4) . . ?
C5 C4 C5' 122(2) . . ?
C5 C4 C1 119.8(17) . . ?
C5' C4 C1 117.9(14) . . ?
C4 C5 C6 106(2) . . ?
C4 C5 H5A 110.4 . . ?
C6 C5 H5A 110.4 . . ?
C4 C5 H5B 110.4 . . ?
C6 C5 H5B 110.4 . . ?
H5A C5 H5B 108.6 . . ?
C4 C5' C6' 109(2) . . ?
C4 C5' H5'1 109.9 . . ?
C6' C5' H5'1 109.9 . . ?
C4 C5' H5'2 109.9 . . ?
C6' C5' H5'2 109.9 . . ?
H5'1 C5' H5'2 108.3 . . ?
N2 C7 C7 100.9(12) . 16_554 ?
N2 C7 C8 107.9(18) . . ?
C7 C7 C8 104.4(13) 16_554 . ?
N2 C7 H7 114.1 . . ?
C7 C7 H7 114.1 16_554 . ?
C8 C7 H7 114.1 . . ?
C7' C7' C8 124.0(12) 16_554 . ?
C7' C7' N2 115.2(12) 16_554 . ?
C8 C7' N2 120(2) . . ?
C7' C7' H7' 93.3 16_554 . ?
C8 C7' H7' 93.3 . . ?
N2 C7' H7' 93.3 . . ?
C7' C8 C7 19.7(14) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.07
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.915
_refine_diff_density_min         -0.844
_refine_diff_density_rms         0.150
