# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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 1033355'
_audit_update_record             
;
2014-11-09 deposited with the CCDC.
2015-05-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H39 Co N5 O6'
_chemical_formula_weight         588.56

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           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   21.205(3)
_cell_length_b                   13.3419(18)
_cell_length_c                   22.253(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.851(3)
_cell_angle_gamma                90.00
_cell_volume                     6263.0(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2544
_cell_measurement_theta_min      2.516
_cell_measurement_theta_max      20.495

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2488
_exptl_absorpt_coefficient_mu    0.592
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_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 ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17259
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_sigmaI/netI    0.0491
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.81
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5507
_reflns_number_gt                3606
_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    '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)+(0.1757P)²+2.3279P] 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         5507
_refine_ls_number_parameters     361
_refine_ls_number_restraints     91
_refine_ls_R_factor_all          0.1116
_refine_ls_R_factor_gt           0.0781
_refine_ls_wR_factor_ref         0.2706
_refine_ls_wR_factor_gt          0.2391
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.118
_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 0.69595(3) 0.35650(5) 0.86782(3) 0.0538(3) Uani 1 1 d U . .
N2 N 0.65232(19) 0.2746(3) 0.79062(19) 0.0552(11) Uani 1 1 d . . .
N3 N 0.7267(2) 0.4488(3) 0.94560(19) 0.0574(11) Uani 1 1 d . . .
C21 C 0.9008(3) 0.1762(5) 0.8732(3) 0.0684(16) Uani 1 1 d . . .
N4 N 0.6887(3) 0.5240(4) 0.8046(2) 0.0654(12) Uani 1 1 d . . .
N1 N 0.78368(19) 0.2761(3) 0.86897(18) 0.0518(10) Uani 1 1 d . . .
O4 O 0.73486(19) 0.4667(3) 0.80919(18) 0.0729(11) Uani 1 1 d . . .
O1 O 0.6683(2) 0.2425(4) 0.9274(2) 0.0868(14) Uani 1 1 d . . .
O5 O 0.6427(2) 0.4966(3) 0.8323(2) 0.0773(11) Uani 1 1 d U . .
O2 O 0.5910(3) 0.3388(5) 0.9096(3) 0.1120(18) Uani 1 1 d . . .
C24 C 0.9644(4) 0.1214(9) 0.8753(5) 0.130(4) Uani 1 1 d U . .
C1 C 0.7837(3) 0.4460(5) 0.9763(3) 0.0716(16) Uani 1 1 d . . .
H1 H 0.8142 0.4047 0.9621 0.086 Uiso 1 1 calc R . .
N5 N 0.6143(3) 0.2643(5) 0.9352(2) 0.0773(15) Uani 1 1 d . . .
C5 C 0.6853(3) 0.5120(5) 0.9671(3) 0.0729(17) Uani 1 1 d . . .
H5 H 0.6446 0.5167 0.9471 0.087 Uiso 1 1 calc R . .
C3 C 0.7581(3) 0.5657(4) 1.0509(2) 0.0626(14) Uani 1 1 d . . .
C11 C 0.5709(3) 0.2567(5) 0.7103(3) 0.0711(16) Uani 1 1 d . . .
H11 H 0.5346 0.2839 0.6896 0.085 Uiso 1 1 calc R . .
C4 C 0.7007(3) 0.5710(5) 1.0182(3) 0.0727(16) Uani 1 1 d . . .
H4 H 0.6706 0.6154 1.0302 0.087 Uiso 1 1 calc R . .
O3 O 0.5848(3) 0.2116(5) 0.9702(2) 0.115(2) Uani 1 1 d . . .
C12 C 0.5929(3) 0.1646(5) 0.6926(3) 0.0708(17) Uani 1 1 d . . .
O6 O 0.6872(3) 0.6026(4) 0.7772(3) 0.1168(19) Uani 1 1 d . . .
C10 C 0.6013(3) 0.3076(4) 0.7568(3) 0.0619(14) Uani 1 1 d . . .
H10 H 0.5855 0.3702 0.7659 0.074 Uiso 1 1 calc R . .
C13 C 0.6463(3) 0.1298(5) 0.7284(4) 0.089(2) Uani 1 1 d . . .
H13 H 0.6639 0.0682 0.7198 0.107 Uiso 1 1 calc R . .
C22 C 0.8607(3) 0.1640(5) 0.9163(3) 0.0752(17) Uani 1 1 d . . .
H22 H 0.8720 0.1203 0.9482 0.090 Uiso 1 1 calc R . .
C23 C 0.8039(3) 0.2140(5) 0.9144(3) 0.0671(15) Uani 1 1 d . . .
H23 H 0.7786 0.2045 0.9457 0.081 Uiso 1 1 calc R . .
C20 C 0.8790(3) 0.2391(5) 0.8257(3) 0.0766(18) Uani 1 1 d . . .
H20 H 0.9032 0.2490 0.7937 0.092 Uiso 1 1 calc R . .
C6 C 0.7754(6) 0.6240(8) 1.1068(4) 0.129(3) Uani 1 1 d U . .
C15 C 0.5601(4) 0.1056(7) 0.6386(4) 0.114(3) Uani 1 1 d . . .
C19 C 0.8222(3) 0.2861(5) 0.8263(2) 0.0676(15) Uani 1 1 d . . .
H19 H 0.8095 0.3286 0.7942 0.081 Uiso 1 1 calc R . .
C2 C 0.8002(3) 0.5002(5) 1.0277(3) 0.0725(16) Uani 1 1 d . . .
H2 H 0.8407 0.4930 1.0475 0.087 Uiso 1 1 calc R . .
C14 C 0.6729(3) 0.1845(5) 0.7755(3) 0.0733(17) Uani 1 1 d . . .
H14 H 0.7077 0.1576 0.7988 0.088 Uiso 1 1 calc R . .
C16 C 0.4893(4) 0.0947(7) 0.6482(4) 0.112(3) Uani 1 1 d . . .
H16A H 0.4850 0.0490 0.6808 0.168 Uiso 1 1 calc R . .
H16B H 0.4663 0.0694 0.6119 0.168 Uiso 1 1 calc R . .
H16C H 0.4726 0.1589 0.6578 0.168 Uiso 1 1 calc R . .
C17 C 0.5926(5) 0.0074(10) 0.6303(6) 0.213(8) Uani 1 1 d . . .
H17A H 0.6372 0.0185 0.6292 0.319 Uiso 1 1 calc R . .
H17B H 0.5753 -0.0227 0.5930 0.319 Uiso 1 1 calc R . .
H17C H 0.5860 -0.0365 0.6633 0.319 Uiso 1 1 calc R . .
C18 C 0.5639(5) 0.1685(12) 0.5810(4) 0.173(6) Uani 1 1 d . . .
H18A H 0.5521 0.2365 0.5885 0.259 Uiso 1 1 calc R . .
H18B H 0.5354 0.1413 0.5488 0.259 Uiso 1 1 calc R . .
H18C H 0.6064 0.1670 0.5698 0.259 Uiso 1 1 calc R . .
C7 C 0.8371(7) 0.5985(11) 1.1423(5) 0.176(3) Uani 1 1 d U . .
H7A H 0.8366 0.5295 1.1545 0.264 Uiso 1 1 calc R . .
H7B H 0.8430 0.6404 1.1775 0.264 Uiso 1 1 calc R . .
H7C H 0.8711 0.6092 1.1177 0.264 Uiso 1 1 calc R . .
C26 C 0.9600(5) 0.0436(10) 0.8260(6) 0.184(4) Uani 1 1 d U . .
H26A H 0.9286 -0.0054 0.8337 0.276 Uiso 1 1 calc R . .
H26B H 1.0004 0.0114 0.8252 0.276 Uiso 1 1 calc R . .
H26C H 0.9481 0.0753 0.7878 0.276 Uiso 1 1 calc R . .
C8 C 0.7285(7) 0.6005(11) 1.1527(4) 0.173(3) Uani 1 1 d U . .
H8A H 0.6949 0.5593 1.1340 0.259 Uiso 1 1 calc R . .
H8B H 0.7111 0.6619 1.1663 0.259 Uiso 1 1 calc R . .
H8C H 0.7500 0.5656 1.1865 0.259 Uiso 1 1 calc R . .
C9 C 0.7676(8) 0.7335(10) 1.0955(5) 0.184(4) Uani 1 1 d U . .
H9A H 0.8068 0.7610 1.0848 0.276 Uiso 1 1 calc R . .
H9B H 0.7562 0.7658 1.1314 0.276 Uiso 1 1 calc R . .
H9C H 0.7349 0.7443 1.0631 0.276 Uiso 1 1 calc R . .
C25 C 0.9860(5) 0.0865(13) 0.9354(6) 0.209(5) Uani 1 1 d U . .
H25A H 0.9530 0.0484 0.9511 0.313 Uiso 1 1 calc R . .
H25B H 0.9967 0.1429 0.9612 0.313 Uiso 1 1 calc R . .
H25C H 1.0228 0.0449 0.9337 0.313 Uiso 1 1 calc R . .
C27 C 1.0144(5) 0.1922(12) 0.8601(7) 0.201(5) Uani 1 1 d U . .
H27A H 1.0509 0.1551 0.8504 0.301 Uiso 1 1 calc R . .
H27B H 1.0261 0.2351 0.8940 0.301 Uiso 1 1 calc R . .
H27C H 0.9986 0.2321 0.8259 0.301 Uiso 1 1 calc 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 O1 2.138(4) . ?
Co1 N1 2.145(4) . ?
Co1 N2 2.163(4) . ?
Co1 N3 2.170(4) . ?
Co1 O4 2.183(4) . ?
Co1 O5 2.284(4) . ?
Co1 O2 2.509(6) . ?
N2 C10 1.328(7) . ?
N2 C14 1.333(7) . ?
N3 C1 1.325(7) . ?
N3 C5 1.342(7) . ?
C21 C22 1.354(9) . ?
C21 C20 1.391(9) . ?
C21 C24 1.531(9) . ?
N4 O6 1.212(7) . ?
N4 O4 1.238(6) . ?
N4 O5 1.260(6) . ?
N1 C19 1.321(7) . ?
N1 C23 1.343(7) . ?
O1 N5 1.212(7) . ?
O2 N5 1.225(7) . ?
C24 C25 1.447(16) . ?
C24 C27 1.485(17) . ?
C24 C26 1.505(13) . ?
C1 C2 1.369(8) . ?
C1 H1 0.9300 . ?
N5 O3 1.261(7) . ?
C5 C4 1.395(8) . ?
C5 H5 0.9300 . ?
C3 C4 1.355(8) . ?
C3 C2 1.386(8) . ?
C3 C6 1.481(10) . ?
C11 C10 1.346(8) . ?
C11 C12 1.385(8) . ?
C11 H11 0.9300 . ?
C4 H4 0.9300 . ?
C12 C13 1.397(8) . ?
C12 C15 1.542(9) . ?
C10 H10 0.9300 . ?
C13 C14 1.352(9) . ?
C13 H13 0.9300 . ?
C22 C23 1.374(8) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C20 C19 1.359(8) . ?
C20 H20 0.9300 . ?
C6 C9 1.489(14) . ?
C6 C7 1.496(17) . ?
C6 C8 1.529(16) . ?
C15 C17 1.500(12) . ?
C15 C18 1.541(15) . ?
C15 C16 1.545(11) . ?
C19 H19 0.9300 . ?
C2 H2 0.9300 . ?
C14 H14 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 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 N1 85.92(17) . . ?
O1 Co1 N2 90.61(18) . . ?
N1 Co1 N2 93.26(16) . . ?
O1 Co1 N3 89.34(18) . . ?
N1 Co1 N3 94.83(16) . . ?
N2 Co1 N3 171.89(16) . . ?
O1 Co1 O4 173.65(17) . . ?
N1 Co1 O4 87.93(16) . . ?
N2 Co1 O4 91.31(16) . . ?
N3 Co1 O4 89.62(17) . . ?
O1 Co1 O5 129.78(18) . . ?
N1 Co1 O5 144.23(17) . . ?
N2 Co1 O5 88.97(15) . . ?
N3 Co1 O5 84.84(16) . . ?
O4 Co1 O5 56.32(16) . . ?
O1 Co1 O2 52.70(19) . . ?
N1 Co1 O2 138.54(19) . . ?
N2 Co1 O2 85.57(18) . . ?
N3 Co1 O2 87.95(18) . . ?
O4 Co1 O2 133.50(19) . . ?
O5 Co1 O2 77.2(2) . . ?
C10 N2 C14 115.1(5) . . ?
C10 N2 Co1 122.7(4) . . ?
C14 N2 Co1 122.1(4) . . ?
C1 N3 C5 115.5(5) . . ?
C1 N3 Co1 125.4(4) . . ?
C5 N3 Co1 119.1(4) . . ?
C22 C21 C20 115.3(5) . . ?
C22 C21 C24 122.4(8) . . ?
C20 C21 C24 122.3(7) . . ?
O6 N4 O4 123.8(6) . . ?
O6 N4 O5 121.0(6) . . ?
O4 N4 O5 115.2(4) . . ?
C19 N1 C23 115.5(5) . . ?
C19 N1 Co1 122.6(4) . . ?
C23 N1 Co1 121.9(3) . . ?
N4 O4 Co1 97.0(3) . . ?
N5 O1 Co1 103.9(4) . . ?
N4 O5 Co1 91.5(3) . . ?
N5 O2 Co1 85.3(4) . . ?
C25 C24 C27 104.4(10) . . ?
C25 C24 C26 116.2(11) . . ?
C27 C24 C26 105.4(11) . . ?
C25 C24 C21 112.1(9) . . ?
C27 C24 C21 109.8(9) . . ?
C26 C24 C21 108.6(7) . . ?
N3 C1 C2 123.9(6) . . ?
N3 C1 H1 118.0 . . ?
C2 C1 H1 118.0 . . ?
O1 N5 O2 118.1(6) . . ?
O1 N5 O3 119.3(7) . . ?
O2 N5 O3 122.6(7) . . ?
N3 C5 C4 122.5(5) . . ?
N3 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
C4 C3 C2 114.2(5) . . ?
C4 C3 C6 123.8(7) . . ?
C2 C3 C6 122.0(7) . . ?
C10 C11 C12 121.1(5) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C3 C4 C5 122.2(6) . . ?
C3 C4 H4 118.9 . . ?
C5 C4 H4 118.9 . . ?
C11 C12 C13 114.2(5) . . ?
C11 C12 C15 122.4(5) . . ?
C13 C12 C15 123.3(6) . . ?
N2 C10 C11 124.5(5) . . ?
N2 C10 H10 117.7 . . ?
C11 C10 H10 117.7 . . ?
C14 C13 C12 120.8(6) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C21 C22 C23 122.0(6) . . ?
C21 C22 H22 119.0 . . ?
C23 C22 H22 119.0 . . ?
N1 C23 C22 122.3(5) . . ?
N1 C23 H23 118.8 . . ?
C22 C23 H23 118.8 . . ?
C19 C20 C21 119.8(6) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C3 C6 C9 111.1(7) . . ?
C3 C6 C7 116.9(9) . . ?
C9 C6 C7 112.8(11) . . ?
C3 C6 C8 109.3(9) . . ?
C9 C6 C8 104.2(11) . . ?
C7 C6 C8 101.2(9) . . ?
C17 C15 C18 108.0(10) . . ?
C17 C15 C12 111.5(6) . . ?
C18 C15 C12 108.2(8) . . ?
C17 C15 C16 113.6(9) . . ?
C18 C15 C16 107.4(7) . . ?
C12 C15 C16 107.9(6) . . ?
N1 C19 C20 125.0(6) . . ?
N1 C19 H19 117.5 . . ?
C20 C19 H19 117.5 . . ?
C1 C2 C3 121.7(6) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 H2 119.2 . . ?
N2 C14 C13 124.2(5) . . ?
N2 C14 H14 117.9 . . ?
C13 C14 H14 117.9 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

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
O1 Co1 N2 C10 112.5(4) . . . . ?
N1 Co1 N2 C10 -161.5(4) . . . . ?
N3 Co1 N2 C10 23.0(14) . . . . ?
O4 Co1 N2 C10 -73.5(4) . . . . ?
O5 Co1 N2 C10 -17.2(4) . . . . ?
O2 Co1 N2 C10 60.0(4) . . . . ?
O1 Co1 N2 C14 -63.8(5) . . . . ?
N1 Co1 N2 C14 22.1(5) . . . . ?
N3 Co1 N2 C14 -153.4(11) . . . . ?
O4 Co1 N2 C14 110.1(5) . . . . ?
O5 Co1 N2 C14 166.4(5) . . . . ?
O2 Co1 N2 C14 -116.4(5) . . . . ?
O1 Co1 N3 C1 87.2(5) . . . . ?
N1 Co1 N3 C1 1.3(5) . . . . ?
N2 Co1 N3 C1 176.9(10) . . . . ?
O4 Co1 N3 C1 -86.6(5) . . . . ?
O5 Co1 N3 C1 -142.8(5) . . . . ?
O2 Co1 N3 C1 139.9(5) . . . . ?
O1 Co1 N3 C5 -90.1(5) . . . . ?
N1 Co1 N3 C5 -175.9(4) . . . . ?
N2 Co1 N3 C5 -0.4(14) . . . . ?
O4 Co1 N3 C5 96.2(4) . . . . ?
O5 Co1 N3 C5 40.0(4) . . . . ?
O2 Co1 N3 C5 -37.4(5) . . . . ?
O1 Co1 N1 C19 159.1(5) . . . . ?
N2 Co1 N1 C19 68.7(5) . . . . ?
N3 Co1 N1 C19 -111.9(5) . . . . ?
O4 Co1 N1 C19 -22.4(5) . . . . ?
O5 Co1 N1 C19 -24.0(6) . . . . ?
O2 Co1 N1 C19 155.7(4) . . . . ?
O1 Co1 N1 C23 -22.8(5) . . . . ?
N2 Co1 N1 C23 -113.2(4) . . . . ?
N3 Co1 N1 C23 66.1(5) . . . . ?
O4 Co1 N1 C23 155.6(4) . . . . ?
O5 Co1 N1 C23 154.0(4) . . . . ?
O2 Co1 N1 C23 -26.2(5) . . . . ?
O6 N4 O4 Co1 177.1(5) . . . . ?
O5 N4 O4 Co1 -0.9(5) . . . . ?
O1 Co1 O4 N4 -164.0(15) . . . . ?
N1 Co1 O4 N4 -178.3(3) . . . . ?
N2 Co1 O4 N4 88.5(3) . . . . ?
N3 Co1 O4 N4 -83.5(3) . . . . ?
O5 Co1 O4 N4 0.6(3) . . . . ?
O2 Co1 O4 N4 3.3(4) . . . . ?
N1 Co1 O1 N5 -177.2(4) . . . . ?
N2 Co1 O1 N5 -84.0(4) . . . . ?
N3 Co1 O1 N5 87.9(4) . . . . ?
O4 Co1 O1 N5 168.4(14) . . . . ?
O5 Co1 O1 N5 5.2(5) . . . . ?
O2 Co1 O1 N5 0.0(4) . . . . ?
O6 N4 O5 Co1 -177.2(5) . . . . ?
O4 N4 O5 Co1 0.9(5) . . . . ?
O1 Co1 O5 N4 177.3(3) . . . . ?
N1 Co1 O5 N4 1.3(5) . . . . ?
N2 Co1 O5 N4 -92.8(3) . . . . ?
N3 Co1 O5 N4 92.4(3) . . . . ?
O4 Co1 O5 N4 -0.5(3) . . . . ?
O2 Co1 O5 N4 -178.5(3) . . . . ?
O1 Co1 O2 N5 0.0(3) . . . . ?
N1 Co1 O2 N5 4.3(5) . . . . ?
N2 Co1 O2 N5 94.2(4) . . . . ?
N3 Co1 O2 N5 -90.7(4) . . . . ?
O4 Co1 O2 N5 -178.2(3) . . . . ?
O5 Co1 O2 N5 -175.9(4) . . . . ?
C22 C21 C24 C25 -20.4(14) . . . . ?
C20 C21 C24 C25 162.1(10) . . . . ?
C22 C21 C24 C27 -136.0(10) . . . . ?
C20 C21 C24 C27 46.5(12) . . . . ?
C22 C21 C24 C26 109.3(11) . . . . ?
C20 C21 C24 C26 -68.2(12) . . . . ?
C5 N3 C1 C2 2.1(9) . . . . ?
Co1 N3 C1 C2 -175.3(5) . . . . ?
Co1 O1 N5 O2 0.1(7) . . . . ?
Co1 O1 N5 O3 -178.2(5) . . . . ?
Co1 O2 N5 O1 -0.1(6) . . . . ?
Co1 O2 N5 O3 178.1(5) . . . . ?
C1 N3 C5 C4 0.0(9) . . . . ?
Co1 N3 C5 C4 177.5(5) . . . . ?
C2 C3 C4 C5 2.5(9) . . . . ?
C6 C3 C4 C5 -177.4(7) . . . . ?
N3 C5 C4 C3 -2.4(11) . . . . ?
C10 C11 C12 C13 2.3(10) . . . . ?
C10 C11 C12 C15 -178.5(7) . . . . ?
C14 N2 C10 C11 0.0(9) . . . . ?
Co1 N2 C10 C11 -176.6(5) . . . . ?
C12 C11 C10 N2 -2.2(10) . . . . ?
C11 C12 C13 C14 -0.5(11) . . . . ?
C15 C12 C13 C14 -179.6(8) . . . . ?
C20 C21 C22 C23 -2.9(10) . . . . ?
C24 C21 C22 C23 179.5(7) . . . . ?
C19 N1 C23 C22 -0.2(9) . . . . ?
Co1 N1 C23 C22 -178.4(5) . . . . ?
C21 C22 C23 N1 1.8(11) . . . . ?
C22 C21 C20 C19 2.5(9) . . . . ?
C24 C21 C20 C19 -179.8(7) . . . . ?
C4 C3 C6 C9 -57.2(14) . . . . ?
C2 C3 C6 C9 122.9(11) . . . . ?
C4 C3 C6 C7 171.3(10) . . . . ?
C2 C3 C6 C7 -8.6(14) . . . . ?
C4 C3 C6 C8 57.2(11) . . . . ?
C2 C3 C6 C8 -122.7(10) . . . . ?
C11 C12 C15 C17 -178.7(10) . . . . ?
C13 C12 C15 C17 0.4(15) . . . . ?
C11 C12 C15 C18 62.6(10) . . . . ?
C13 C12 C15 C18 -118.3(9) . . . . ?
C11 C12 C15 C16 -53.3(11) . . . . ?
C13 C12 C15 C16 125.8(8) . . . . ?
C23 N1 C19 C20 0.0(9) . . . . ?
Co1 N1 C19 C20 178.1(5) . . . . ?
C21 C20 C19 N1 -1.2(10) . . . . ?
N3 C1 C2 C3 -1.9(11) . . . . ?
C4 C3 C2 C1 -0.5(9) . . . . ?
C6 C3 C2 C1 179.4(7) . . . . ?
C10 N2 C14 C13 2.0(10) . . . . ?
Co1 N2 C14 C13 178.6(6) . . . . ?
C12 C13 C14 N2 -1.8(12) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.015
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.085

####################################################################### 
# 
# 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 1033356'
_audit_update_record             
;
2014-11-09 deposited with the CCDC.
2015-05-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H21 Co N5 O6'
_chemical_formula_weight         570.42

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           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   11.8781(10)
_cell_length_b                   10.8093(9)
_cell_length_c                   20.5482(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.7700(10)
_cell_angle_gamma                90.00
_cell_volume                     2573.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6803
_cell_measurement_theta_min      2.595
_cell_measurement_theta_max      27.456

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1172
_exptl_absorpt_coefficient_mu    0.719
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_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 ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16615
_diffrn_reflns_av_R_equivalents  0.0169
_diffrn_reflns_av_sigmaI/netI    0.0191
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.83
_diffrn_reflns_theta_max         27.38
_reflns_number_total             5794
_reflns_number_gt                4606
_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    '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)+(0.0566P)²+1.0784P] 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         5794
_refine_ls_number_parameters     352
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0429
_refine_ls_wR_factor_ref         0.1245
_refine_ls_wR_factor_gt          0.1164
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_restrained_S_all      1.160
_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 0.99054(3) 0.53932(3) 0.165268(17) 0.04897(12) Uani 1 1 d U . .
N2 N 1.05988(17) 0.70707(18) 0.13491(10) 0.0506(5) Uani 1 1 d . . .
O5 O 1.16254(17) 0.45479(18) 0.16674(11) 0.0660(5) Uani 1 1 d U . .
N4 N 1.00635(18) 0.60309(16) 0.28740(11) 0.0486(4) Uani 1 1 d U . .
C12 C 1.1613(2) 0.9201(2) 0.09436(14) 0.0511(6) Uani 1 1 d . . .
O4 O 1.02725(19) 0.43623(18) 0.07971(10) 0.0665(5) Uani 1 1 d U . .
N5 N 1.1264(2) 0.4071(2) 0.10956(12) 0.0590(6) Uani 1 1 d . . .
C13 C 1.1015(2) 0.8345(2) 0.04720(13) 0.0487(5) Uani 1 1 d . . .
N1 N 0.82389(18) 0.5886(2) 0.10623(11) 0.0539(5) Uani 1 1 d . . .
N3 N 0.94256(17) 0.36060(19) 0.19684(11) 0.0531(5) Uani 1 1 d . . .
C3 C 0.8817(2) 0.1242(2) 0.23499(13) 0.0504(5) Uani 1 1 d . . .
O1 O 0.9293(2) 0.6231(2) 0.24691(11) 0.0811(6) Uani 1 1 d U . .
C20 C 0.6578(2) 0.7229(3) 0.08723(14) 0.0592(6) Uani 1 1 d . . .
C5 C 0.8333(2) 0.3145(2) 0.17672(14) 0.0564(6) Uani 1 1 d . . .
H5 H 0.7781 0.3636 0.1493 0.068 Uiso 1 1 calc R . .
C14 C 1.0527(2) 0.7304(2) 0.07135(13) 0.0514(6) Uani 1 1 d . . .
H14 H 1.0128 0.6743 0.0403 0.062 Uiso 1 1 calc R . .
C1 C 1.0187(2) 0.2884(2) 0.23527(14) 0.0564(6) Uani 1 1 d . . .
H1 H 1.0935 0.3185 0.2495 0.068 Uiso 1 1 calc R . .
C17 C 1.1963(3) 1.0458(3) 0.00504(18) 0.0732(8) Uani 1 1 d . . .
H17 H 1.2270 1.1168 -0.0098 0.088 Uiso 1 1 calc R . .
C9 C 1.0793(2) 0.0949(3) 0.29638(15) 0.0660(7) Uani 1 1 d . . .
H9 H 1.1544 0.1242 0.3106 0.079 Uiso 1 1 calc R . .
C11 C 1.1685(2) 0.8934(2) 0.16204(14) 0.0597(6) Uani 1 1 d . . .
H11 H 1.2077 0.9471 0.1947 0.072 Uiso 1 1 calc R . .
C7 C 0.9398(3) -0.0642(3) 0.29476(16) 0.0686(8) Uani 1 1 d . . .
H7 H 0.9219 -0.1425 0.3083 0.082 Uiso 1 1 calc R . .
C2 C 0.9955(2) 0.1695(2) 0.25641(13) 0.0505(5) Uani 1 1 d . . .
O2 O 1.0989(2) 0.5635(3) 0.27782(15) 0.0959(8) Uani 1 1 d U . .
C15 C 1.0913(3) 0.8572(3) -0.02108(14) 0.0626(7) Uani 1 1 d . . .
H15 H 1.0523 0.8012 -0.0525 0.075 Uiso 1 1 calc R . .
C19 C 0.7663(2) 0.6815(2) 0.12398(13) 0.0572(6) Uani 1 1 d . . .
H19 H 0.7989 0.7229 0.1633 0.069 Uiso 1 1 calc R . .
C10 C 1.1188(2) 0.7903(3) 0.17988(14) 0.0595(6) Uani 1 1 d . . .
H10 H 1.1250 0.7750 0.2251 0.071 Uiso 1 1 calc R . .
C4 C 0.8008(2) 0.2022(2) 0.19421(14) 0.0574(6) Uani 1 1 d . . .
H4 H 0.7249 0.1762 0.1793 0.069 Uiso 1 1 calc R . .
C22 C 0.6721(3) 0.5611(3) 0.00981(15) 0.0752(9) Uani 1 1 d . . .
H22 H 0.6420 0.5168 -0.0289 0.090 Uiso 1 1 calc R . .
C16 C 1.1381(3) 0.9609(3) -0.04141(17) 0.0736(8) Uani 1 1 d . . .
H16 H 1.1312 0.9753 -0.0867 0.088 Uiso 1 1 calc R . .
C6 C 0.8557(3) 0.0056(3) 0.25574(16) 0.0638(7) Uani 1 1 d . . .
H6 H 0.7810 -0.0252 0.2428 0.077 Uiso 1 1 calc R . .
C18 C 1.2091(2) 1.0268(3) 0.07140(17) 0.0651(7) Uani 1 1 d . . .
H18 H 1.2492 1.0838 0.1018 0.078 Uiso 1 1 calc R . .
C8 C 1.0520(3) -0.0200(3) 0.31463(16) 0.0687(8) Uani 1 1 d . . .
H8 H 1.1087 -0.0694 0.3406 0.082 Uiso 1 1 calc R . .
O3 O 1.0087(3) 0.6369(3) 0.34922(12) 0.1148(10) Uani 1 1 d U . .
C23 C 0.7759(3) 0.5283(3) 0.04863(15) 0.0648(7) Uani 1 1 d . . .
H23 H 0.8156 0.4622 0.0353 0.078 Uiso 1 1 calc R . .
O6 O 1.1859(2) 0.3342(2) 0.08636(15) 0.0980(8) Uani 1 1 d . . .
C21 C 0.6099(2) 0.6609(3) 0.02765(15) 0.0664(7) Uani 1 1 d . . .
C27 C 0.5993(3) 0.8239(3) 0.10736(18) 0.0796(9) Uani 1 1 d . . .
H27 H 0.6309 0.8647 0.1470 0.096 Uiso 1 1 calc R . .
C26 C 0.4977(3) 0.8620(4) 0.0695(2) 0.0977(12) Uani 1 1 d . . .
H26 H 0.4596 0.9292 0.0829 0.117 Uiso 1 1 calc R . .
C24 C 0.5028(3) 0.7035(4) -0.01068(19) 0.0928(11) Uani 1 1 d . . .
H24 H 0.4692 0.6638 -0.0504 0.111 Uiso 1 1 calc R . .
C25 C 0.4495(3) 0.8006(5) 0.0099(2) 0.1068(14) Uani 1 1 d . . .
H25 H 0.3793 0.8275 -0.0159 0.128 Uiso 1 1 calc 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 N2 2.141(2) . ?
Co1 N1 2.148(2) . ?
Co1 N3 2.154(2) . ?
Co1 O1 2.169(2) . ?
Co1 O4 2.205(2) . ?
Co1 O5 2.232(2) . ?
Co1 O2 2.400(3) . ?
N2 C14 1.314(3) . ?
N2 C10 1.366(3) . ?
O5 N5 1.268(3) . ?
N4 O1 1.114(3) . ?
N4 O2 1.235(3) . ?
N4 O3 1.316(3) . ?
C12 C11 1.404(4) . ?
C12 C13 1.412(3) . ?
C12 C18 1.412(4) . ?
O4 N5 1.243(3) . ?
N5 O6 1.222(3) . ?
C13 C15 1.403(4) . ?
C13 C14 1.406(3) . ?
N1 C19 1.311(3) . ?
N1 C23 1.361(4) . ?
N3 C1 1.317(3) . ?
N3 C5 1.366(3) . ?
C3 C6 1.407(4) . ?
C3 C2 1.413(3) . ?
C3 C4 1.407(4) . ?
C20 C21 1.401(4) . ?
C20 C27 1.404(4) . ?
C20 C19 1.415(4) . ?
C5 C4 1.347(4) . ?
C1 C2 1.404(3) . ?
C17 C18 1.354(5) . ?
C17 C16 1.393(5) . ?
C9 C8 1.358(4) . ?
C9 C2 1.398(4) . ?
C11 C10 1.350(4) . ?
C7 C6 1.363(4) . ?
C7 C8 1.389(4) . ?
C15 C16 1.357(4) . ?
C22 C23 1.359(4) . ?
C22 C21 1.402(5) . ?
C21 C24 1.416(4) . ?
C27 C26 1.348(5) . ?
C26 C25 1.399(6) . ?
C24 C25 1.342(6) . ?

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
N2 Co1 N1 89.49(8) . . ?
N2 Co1 N3 172.64(8) . . ?
N1 Co1 N3 96.92(8) . . ?
N2 Co1 O1 95.05(9) . . ?
N1 Co1 O1 84.74(9) . . ?
N3 Co1 O1 89.16(9) . . ?
N2 Co1 O4 92.24(8) . . ?
N1 Co1 O4 89.72(8) . . ?
N3 Co1 O4 84.20(8) . . ?
O1 Co1 O4 170.79(9) . . ?
N2 Co1 O5 86.60(8) . . ?
N1 Co1 O5 146.70(9) . . ?
N3 Co1 O5 86.05(8) . . ?
O1 Co1 O5 128.54(8) . . ?
O4 Co1 O5 57.46(8) . . ?
N2 Co1 O2 91.69(9) . . ?
N1 Co1 O2 138.45(8) . . ?
N3 Co1 O2 85.92(9) . . ?
O1 Co1 O2 53.78(8) . . ?
O4 Co1 O2 131.69(8) . . ?
O5 Co1 O2 74.77(8) . . ?
C14 N2 C10 117.2(2) . . ?
C14 N2 Co1 120.49(16) . . ?
C10 N2 Co1 122.22(17) . . ?
N5 O5 Co1 91.89(15) . . ?
O1 N4 O2 124.2(3) . . ?
O1 N4 O3 120.4(2) . . ?
O2 N4 O3 114.8(3) . . ?
C11 C12 C13 117.2(2) . . ?
C11 C12 C18 123.9(3) . . ?
C13 C12 C18 118.9(3) . . ?
N5 O4 Co1 93.89(15) . . ?
O6 N5 O4 122.5(3) . . ?
O6 N5 O5 121.1(3) . . ?
O4 N5 O5 116.3(2) . . ?
C15 C13 C14 122.8(2) . . ?
C15 C13 C12 119.4(2) . . ?
C14 C13 C12 117.8(2) . . ?
C19 N1 C23 117.7(2) . . ?
C19 N1 Co1 120.36(18) . . ?
C23 N1 Co1 121.93(19) . . ?
C1 N3 C5 116.5(2) . . ?
C1 N3 Co1 121.28(17) . . ?
C5 N3 Co1 122.19(17) . . ?
C6 C3 C2 118.7(2) . . ?
C6 C3 C4 124.0(2) . . ?
C2 C3 C4 117.3(2) . . ?
N4 O1 Co1 97.80(18) . . ?
C21 C20 C27 119.8(3) . . ?
C21 C20 C19 117.5(3) . . ?
C27 C20 C19 122.7(3) . . ?
C4 C5 N3 123.8(2) . . ?
N2 C14 C13 124.3(2) . . ?
N3 C1 C2 124.9(2) . . ?
C18 C17 C16 121.2(3) . . ?
C8 C9 C2 120.5(3) . . ?
C10 C11 C12 120.2(2) . . ?
C6 C7 C8 120.9(3) . . ?
C9 C2 C1 123.2(2) . . ?
C9 C2 C3 119.4(2) . . ?
C1 C2 C3 117.4(2) . . ?
N4 O2 Co1 83.37(17) . . ?
C16 C15 C13 120.1(3) . . ?
N1 C19 C20 124.3(3) . . ?
C11 C10 N2 123.3(3) . . ?
C5 C4 C3 120.1(2) . . ?
C23 C22 C21 120.6(3) . . ?
C15 C16 C17 120.5(3) . . ?
C7 C6 C3 120.1(3) . . ?
C17 C18 C12 119.8(3) . . ?
C9 C8 C7 120.4(3) . . ?
N1 C23 C22 122.5(3) . . ?
C20 C21 C22 117.4(3) . . ?
C20 C21 C24 118.2(3) . . ?
C22 C21 C24 124.4(3) . . ?
C26 C27 C20 120.4(4) . . ?
C27 C26 C25 120.1(4) . . ?
C25 C24 C21 120.5(4) . . ?
C24 C25 C26 121.1(3) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.38
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.648
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.051



