# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

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#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
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#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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data_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H38 Co2 N16 O8'
_chemical_formula_weight         796.56

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   'P2(1)/c  '

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

_cell_length_a                   18.978(4)
_cell_length_b                   14.475(3)
_cell_length_c                   12.923(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.184(6)
_cell_angle_gamma                90.00
_cell_volume                     3391.7(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1828
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      18.26

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1648
_exptl_absorpt_coefficient_mu    1.049
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8021
_exptl_absorpt_correction_T_max  0.8337
_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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21886
_diffrn_reflns_av_R_equivalents  0.1163
_diffrn_reflns_av_unetI/netI     0.1238
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.12
_diffrn_reflns_theta_max         24.63
_reflns_number_total             5642
_reflns_number_gt                2819
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.0700P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5642
_refine_ls_number_parameters     447
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1535
_refine_ls_R_factor_gt           0.0622
_refine_ls_wR_factor_ref         0.1691
_refine_ls_wR_factor_gt          0.1348
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_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
C1 C 0.2033(4) 0.4857(5) 0.6026(5) 0.0440(18) Uani 1 1 d . . .
C2 C 0.1367(4) 0.4383(6) 0.5782(5) 0.050(2) Uani 1 1 d . . .
C3 C 0.0787(4) 0.4746(6) 0.6127(6) 0.058(2) Uani 1 1 d . . .
H3 H 0.0345 0.4420 0.5958 0.069 Uiso 1 1 calc R . .
C4 C 0.0834(4) 0.5543(6) 0.6689(6) 0.060(2) Uani 1 1 d . . .
C5 C 0.1502(4) 0.5985(6) 0.6982(6) 0.071(2) Uani 1 1 d . . .
H5 H 0.1559 0.6514 0.7408 0.085 Uiso 1 1 calc R . .
C6 C 0.2105(4) 0.5666(5) 0.6660(5) 0.0504(19) Uani 1 1 d . . .
C7 C 0.0196(4) 0.5917(7) 0.7056(7) 0.093(3) Uani 1 1 d . . .
H7A H -0.0224 0.5519 0.6799 0.140 Uiso 1 1 calc R . .
H7B H 0.0071 0.6527 0.6767 0.140 Uiso 1 1 calc R . .
H7C H 0.0339 0.5942 0.7833 0.140 Uiso 1 1 calc R . .
C8 C 0.2803(4) 0.6134(5) 0.7129(6) 0.057(2) Uani 1 1 d . . .
H8 H 0.2819 0.6550 0.7684 0.069 Uiso 1 1 calc R . .
C9 C 0.4057(4) 0.6514(6) 0.7546(6) 0.066(2) Uani 1 1 d . . .
H9A H 0.4393 0.6063 0.7986 0.079 Uiso 1 1 calc R . .
H9B H 0.3913 0.6937 0.8030 0.079 Uiso 1 1 calc R . .
C10 C 0.4452(4) 0.7048(5) 0.6875(6) 0.058(2) Uani 1 1 d . . .
H10A H 0.4103 0.7452 0.6379 0.070 Uiso 1 1 calc R . .
H10B H 0.4831 0.7431 0.7350 0.070 Uiso 1 1 calc R . .
C11 C 0.4800(4) 0.6421(5) 0.6240(5) 0.0482(18) Uani 1 1 d . . .
H11A H 0.5109 0.6784 0.5914 0.058 Uiso 1 1 calc R . .
H11B H 0.5113 0.5977 0.6727 0.058 Uiso 1 1 calc R . .
C12 C 0.4335(4) 0.5912(4) 0.4440(5) 0.0445(18) Uani 1 1 d . . .
H12 H 0.4718 0.6277 0.4357 0.053 Uiso 1 1 calc R . .
C13 C 0.3922(4) 0.5402(4) 0.3494(5) 0.0382(16) Uani 1 1 d . . .
C14 C 0.4071(4) 0.5590(5) 0.2516(5) 0.0451(18) Uani 1 1 d . . .
H14 H 0.4375 0.6089 0.2491 0.054 Uiso 1 1 calc R . .
C15 C 0.3790(4) 0.5076(5) 0.1591(6) 0.0475(18) Uani 1 1 d . . .
C16 C 0.3371(3) 0.4298(5) 0.1689(5) 0.0443(18) Uani 1 1 d . . .
H16 H 0.3193 0.3915 0.1091 0.053 Uiso 1 1 calc R . .
C17 C 0.3212(3) 0.4080(5) 0.2629(5) 0.0377(16) Uani 1 1 d . . .
C18 C 0.3471(3) 0.4638(5) 0.3549(5) 0.0359(16) Uani 1 1 d . . .
C19 C 0.3969(4) 0.5274(5) 0.0547(5) 0.071(2) Uani 1 1 d . . .
H19A H 0.4355 0.5727 0.0677 0.106 Uiso 1 1 calc R . .
H19B H 0.3537 0.5505 0.0016 0.106 Uiso 1 1 calc R . .
H19C H 0.4129 0.4716 0.0284 0.106 Uiso 1 1 calc R . .
C20 C 0.2862(3) 0.3194(5) 0.2677(5) 0.0429(18) Uani 1 1 d . . .
H20 H 0.2841 0.2788 0.2111 0.051 Uiso 1 1 calc R . .
C21 C 0.2313(4) 0.1938(5) 0.3299(6) 0.054(2) Uani 1 1 d . . .
H21A H 0.2647 0.1567 0.3857 0.065 Uiso 1 1 calc R . .
H21B H 0.2318 0.1696 0.2601 0.065 Uiso 1 1 calc R . .
C22 C 0.1542(4) 0.1858(5) 0.3401(5) 0.058(2) Uani 1 1 d . . .
H22A H 0.1356 0.1238 0.3204 0.070 Uiso 1 1 calc R . .
H22B H 0.1218 0.2288 0.2907 0.070 Uiso 1 1 calc R . .
C23 C 0.1536(4) 0.2064(5) 0.4549(5) 0.057(2) Uani 1 1 d . . .
H23A H 0.1054 0.1915 0.4621 0.069 Uiso 1 1 calc R . .
H23B H 0.1897 0.1674 0.5048 0.069 Uiso 1 1 calc R . .
C24 C 0.1282(4) 0.3479(6) 0.5309(6) 0.055(2) Uani 1 1 d . . .
H24 H 0.0864 0.3157 0.5339 0.066 Uiso 1 1 calc R . .
Co1 Co 0.34314(5) 0.52948(6) 0.56619(7) 0.0406(3) Uani 1 1 d . . .
Co2 Co 0.25242(5) 0.36663(6) 0.45705(7) 0.0393(3) Uani 1 1 d . . .
N1 N 0.3399(3) 0.6038(4) 0.6866(4) 0.0524(16) Uani 1 1 d . . .
N2 N 0.4238(3) 0.5920(3) 0.5377(4) 0.0405(14) Uani 1 1 d . . .
N3 N 0.2578(3) 0.2900(4) 0.3400(4) 0.0402(14) Uani 1 1 d . . .
N4 N 0.1707(3) 0.3048(4) 0.4845(4) 0.0451(15) Uani 1 1 d . . .
N5 N 0.4157(3) 0.4499(4) 0.6627(4) 0.0449(15) Uani 1 1 d . . .
N6 N 0.4013(3) 0.4142(4) 0.7385(5) 0.0515(16) Uani 1 1 d . . .
N7 N 0.3905(4) 0.3774(6) 0.8116(6) 0.103(3) Uani 1 1 d . . .
N8 N 0.2720(3) 0.6104(5) 0.4656(5) 0.0549(17) Uani 1 1 d . . .
N9 N 0.2823(4) 0.6901(7) 0.4608(5) 0.069(2) Uani 1 1 d . . .
N10 N 0.2882(6) 0.7691(7) 0.4503(9) 0.159(5) Uani 1 1 d . . .
N11 N 0.3167(3) 0.2806(4) 0.5572(4) 0.0450(15) Uani 1 1 d . . .
N12 N 0.3770(4) 0.2648(4) 0.5519(4) 0.0437(15) Uani 1 1 d . . .
N13 N 0.4362(4) 0.2435(4) 0.5533(5) 0.0634(18) Uani 1 1 d . . .
N14 N 0.1826(3) 0.4503(4) 0.3595(5) 0.0498(16) Uani 1 1 d . . .
N15 N 0.1523(3) 0.4280(5) 0.2677(6) 0.0649(19) Uani 1 1 d . . .
N16 N 0.1220(4) 0.4096(7) 0.1782(6) 0.113(3) Uani 1 1 d . . .
O1 O 0.2615(2) 0.4533(3) 0.5766(3) 0.0423(12) Uani 1 1 d . . .
O2 O 0.3354(2) 0.4412(3) 0.4496(3) 0.0355(11) Uani 1 1 d . . .
O3 O 0.0956(5) 0.6421(7) 0.3681(9) 0.207(4) Uani 1 1 d . . .
O4 O 0.2153(9) 0.6521(11) 0.2010(14) 0.341(8) Uani 1 1 d . . .
O5 O 0.0551(18) 0.510(2) 0.973(2) 0.60(3) Uani 1 1 d . . .
O6 O 0.8162(12) 0.4333(16) 0.0016(15) 0.403(8) Uani 1 1 d . . .
O7 O 0.9549(13) 0.2747(12) 0.0299(14) 0.413(12) Uani 1 1 d . . .
O8 O 0.9519(11) 0.3554(15) 0.8494(16) 0.403(8) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.330(7) . ?
C1 C2 1.391(9) . ?
C1 C6 1.413(9) . ?
C2 C3 1.406(9) . ?
C2 C24 1.432(10) . ?
C3 C4 1.352(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.371(10) . ?
C4 C7 1.524(9) . ?
C5 C6 1.406(9) . ?
C5 H5 0.9300 . ?
C6 C8 1.451(9) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 N1 1.283(8) . ?
C8 H8 0.9300 . ?
C9 N1 1.470(8) . ?
C9 C10 1.515(9) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.500(8) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 N2 1.486(8) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 N2 1.278(7) . ?
C12 C13 1.445(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.400(8) . ?
C13 C18 1.412(8) . ?
C14 C15 1.376(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.405(9) . ?
C15 C19 1.513(8) . ?
C16 C17 1.372(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.401(8) . ?
C17 C20 1.455(9) . ?
C18 O2 1.347(6) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 N3 1.281(7) . ?
C20 H20 0.9300 . ?
C21 N3 1.472(8) . ?
C21 C22 1.513(8) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.516(8) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 N4 1.486(9) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 N4 1.299(8) . ?
C24 H24 0.9300 . ?
Co1 N2 1.905(5) . ?
Co1 N1 1.907(5) . ?
Co1 O1 1.939(4) . ?
Co1 N5 1.940(6) . ?
Co1 O2 1.948(4) . ?
Co1 N8 1.962(6) . ?
Co2 N3 1.903(5) . ?
Co2 N4 1.912(5) . ?
Co2 O2 1.935(4) . ?
Co2 N11 1.944(6) . ?
Co2 N14 1.956(6) . ?
Co2 O1 1.958(4) . ?
N5 N6 1.208(7) . ?
N6 N7 1.155(8) . ?
N8 N9 1.175(9) . ?
N9 N10 1.161(10) . ?
N11 N12 1.189(7) . ?
N12 N13 1.161(7) . ?
N14 N15 1.199(8) . ?
N15 N16 1.161(8) . ?

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 C1 C2 122.4(7) . . ?
O1 C1 C6 119.6(6) . . ?
C2 C1 C6 117.8(6) . . ?
C1 C2 C3 119.2(8) . . ?
C1 C2 C24 121.8(6) . . ?
C3 C2 C24 118.5(7) . . ?
C4 C3 C2 123.8(7) . . ?
C4 C3 H3 118.1 . . ?
C2 C3 H3 118.1 . . ?
C3 C4 C5 117.1(7) . . ?
C3 C4 C7 122.6(8) . . ?
C5 C4 C7 120.2(8) . . ?
C4 C5 C6 122.2(8) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C5 C6 C1 119.8(7) . . ?
C5 C6 C8 116.4(7) . . ?
C1 C6 C8 123.3(6) . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 C6 127.3(7) . . ?
N1 C8 H8 116.3 . . ?
C6 C8 H8 116.3 . . ?
N1 C9 C10 111.9(6) . . ?
N1 C9 H9A 109.2 . . ?
C10 C9 H9A 109.2 . . ?
N1 C9 H9B 109.2 . . ?
C10 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
C11 C10 C9 112.2(6) . . ?
C11 C10 H10A 109.2 . . ?
C9 C10 H10A 109.2 . . ?
C11 C10 H10B 109.2 . . ?
C9 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
N2 C11 C10 111.8(5) . . ?
N2 C11 H11A 109.3 . . ?
C10 C11 H11A 109.3 . . ?
N2 C11 H11B 109.3 . . ?
C10 C11 H11B 109.3 . . ?
H11A C11 H11B 107.9 . . ?
N2 C12 C13 127.8(6) . . ?
N2 C12 H12 116.1 . . ?
C13 C12 H12 116.1 . . ?
C14 C13 C18 119.0(6) . . ?
C14 C13 C12 117.4(6) . . ?
C18 C13 C12 122.8(6) . . ?
C15 C14 C13 123.3(6) . . ?
C15 C14 H14 118.4 . . ?
C13 C14 H14 118.4 . . ?
C14 C15 C16 116.1(6) . . ?
C14 C15 C19 122.7(7) . . ?
C16 C15 C19 121.0(6) . . ?
C17 C16 C15 122.9(6) . . ?
C17 C16 H16 118.6 . . ?
C15 C16 H16 118.6 . . ?
C16 C17 C18 120.3(6) . . ?
C16 C17 C20 117.6(6) . . ?
C18 C17 C20 121.5(5) . . ?
O2 C18 C17 121.3(6) . . ?
O2 C18 C13 120.1(6) . . ?
C17 C18 C13 118.3(5) . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C15 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N3 C20 C17 128.3(6) . . ?
N3 C20 H20 115.9 . . ?
C17 C20 H20 115.9 . . ?
N3 C21 C22 112.3(6) . . ?
N3 C21 H21A 109.2 . . ?
C22 C21 H21A 109.2 . . ?
N3 C21 H21B 109.2 . . ?
C22 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
C21 C22 C23 110.9(6) . . ?
C21 C22 H22A 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 108.0 . . ?
N4 C23 C22 112.1(6) . . ?
N4 C23 H23A 109.2 . . ?
C22 C23 H23A 109.2 . . ?
N4 C23 H23B 109.2 . . ?
C22 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
N4 C24 C2 129.0(7) . . ?
N4 C24 H24 115.5 . . ?
C2 C24 H24 115.5 . . ?
N2 Co1 N1 96.4(2) . . ?
N2 Co1 O1 171.0(2) . . ?
N1 Co1 O1 92.6(2) . . ?
N2 Co1 N5 87.0(2) . . ?
N1 Co1 N5 89.9(2) . . ?
O1 Co1 N5 92.7(2) . . ?
N2 Co1 O2 92.50(19) . . ?
N1 Co1 O2 171.0(2) . . ?
O1 Co1 O2 78.55(16) . . ?
N5 Co1 O2 89.1(2) . . ?
N2 Co1 N8 91.3(2) . . ?
N1 Co1 N8 91.3(2) . . ?
O1 Co1 N8 88.7(2) . . ?
N5 Co1 N8 178.1(2) . . ?
O2 Co1 N8 89.9(2) . . ?
N3 Co2 N4 96.4(2) . . ?
N3 Co2 O2 92.88(19) . . ?
N4 Co2 O2 170.7(2) . . ?
N3 Co2 N11 89.2(2) . . ?
N4 Co2 N11 87.7(2) . . ?
O2 Co2 N11 91.8(2) . . ?
N3 Co2 N14 91.9(2) . . ?
N4 Co2 N14 88.7(2) . . ?
O2 Co2 N14 91.7(2) . . ?
N11 Co2 N14 176.4(2) . . ?
N3 Co2 O1 171.2(2) . . ?
N4 Co2 O1 92.3(2) . . ?
O2 Co2 O1 78.40(16) . . ?
N11 Co2 O1 89.6(2) . . ?
N14 Co2 O1 89.8(2) . . ?
C8 N1 C9 116.8(6) . . ?
C8 N1 Co1 121.5(5) . . ?
C9 N1 Co1 121.7(4) . . ?
C12 N2 C11 116.3(5) . . ?
C12 N2 Co1 121.9(5) . . ?
C11 N2 Co1 121.8(4) . . ?
C20 N3 C21 117.1(5) . . ?
C20 N3 Co2 121.3(5) . . ?
C21 N3 Co2 121.6(4) . . ?
C24 N4 C23 117.5(6) . . ?
C24 N4 Co2 120.6(5) . . ?
C23 N4 Co2 121.9(4) . . ?
N6 N5 Co1 119.2(5) . . ?
N7 N6 N5 176.7(8) . . ?
N9 N8 Co1 121.9(6) . . ?
N10 N9 N8 175.4(9) . . ?
N12 N11 Co2 120.7(4) . . ?
N13 N12 N11 174.2(7) . . ?
N15 N14 Co2 120.4(5) . . ?
N16 N15 N14 177.5(9) . . ?
C1 O1 Co1 123.9(4) . . ?
C1 O1 Co2 122.6(4) . . ?
Co1 O1 Co2 101.25(17) . . ?
C18 O2 Co2 122.4(4) . . ?
C18 O2 Co1 123.2(4) . . ?
Co2 O2 Co1 101.78(16) . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        24.63
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.574
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.092
_database_code_depnum_ccdc_archive 'CCDC 1006252'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H34 Co2 N16 O6'
_chemical_formula_weight         760.53

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)/c  '

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

_cell_length_a                   18.194(5)
_cell_length_b                   14.847(4)
_cell_length_c                   12.669(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.267(4)
_cell_angle_gamma                90.00
_cell_volume                     3421.4(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5538
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      24.41

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1568
_exptl_absorpt_coefficient_mu    1.032
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8202
_exptl_absorpt_correction_T_max  0.8523
_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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21551
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_av_unetI/netI     0.0551
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.12
_diffrn_reflns_theta_max         24.55
_reflns_number_total             5704
_reflns_number_gt                4015
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.1000P)²+5.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5704
_refine_ls_number_parameters     429
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0900
_refine_ls_R_factor_gt           0.0600
_refine_ls_wR_factor_ref         0.1879
_refine_ls_wR_factor_gt          0.1668
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_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
C1 C 0.7963(3) 0.9783(4) 0.7828(4) 0.0420(13) Uani 1 1 d . . .
C2 C 0.8639(3) 0.9329(4) 0.7873(4) 0.0473(14) Uani 1 1 d . . .
C3 C 0.9237(4) 0.9670(5) 0.7320(5) 0.0633(19) Uani 1 1 d . . .
H3 H 0.9682 0.9361 0.7356 0.076 Uiso 1 1 calc R . .
C4 C 0.9191(4) 1.0446(6) 0.6727(6) 0.070(2) Uani 1 1 d . . .
C5 C 0.8527(4) 1.0858(5) 0.6648(5) 0.0642(18) Uani 1 1 d . . .
H5 H 0.8482 1.1364 0.6219 0.077 Uiso 1 1 calc R . .
C6 C 0.7907(3) 1.0560(4) 0.7180(5) 0.0509(15) Uani 1 1 d . . .
C7 C 0.9862(5) 1.0827(7) 0.6164(8) 0.110(3) Uani 1 1 d . . .
H7A H 0.9784 1.0783 0.5414 0.164 Uiso 1 1 calc R . .
H7B H 1.0292 1.0489 0.6369 0.164 Uiso 1 1 calc R . .
H7C H 0.9930 1.1447 0.6358 0.164 Uiso 1 1 calc R . .
C8 C 0.7222(4) 1.0994(4) 0.6945(5) 0.0554(16) Uani 1 1 d . . .
H8 H 0.7211 1.1364 0.6352 0.066 Uiso 1 1 calc R . .
C9 C 0.5968(4) 1.1402(4) 0.7007(5) 0.0565(16) Uani 1 1 d . . .
H9A H 0.5626 1.0960 0.6718 0.068 Uiso 1 1 calc R . .
H9B H 0.6117 1.1791 0.6435 0.068 Uiso 1 1 calc R . .
C10 C 0.5589(3) 1.1956(4) 0.7829(5) 0.0515(15) Uani 1 1 d . . .
H10A H 0.5946 1.2347 0.8177 0.062 Uiso 1 1 calc R . .
H10B H 0.5220 1.2333 0.7486 0.062 Uiso 1 1 calc R . .
C11 C 0.5231(3) 1.1376(4) 0.8637(5) 0.0468(14) Uani 1 1 d . . .
H11A H 0.4925 1.1749 0.9076 0.056 Uiso 1 1 calc R . .
H11B H 0.4916 1.0939 0.8281 0.056 Uiso 1 1 calc R . .
C12 C 0.5675(3) 1.0912(3) 1.0317(4) 0.0397(12) Uani 1 1 d . . .
H12 H 0.5305 1.1292 1.0547 0.048 Uiso 1 1 calc R . .
C13 C 0.6066(3) 1.0414(3) 1.1128(4) 0.0346(12) Uani 1 1 d . . .
C14 C 0.5911(3) 1.0619(4) 1.2167(4) 0.0414(13) Uani 1 1 d . . .
H14 H 0.5616 1.1116 1.2297 0.050 Uiso 1 1 calc R . .
C15 C 0.6169(3) 1.0127(4) 1.3018(4) 0.0455(14) Uani 1 1 d . . .
C16 C 0.6574(3) 0.9361(4) 1.2781(4) 0.0448(14) Uani 1 1 d . . .
H16 H 0.6737 0.8991 1.3330 0.054 Uiso 1 1 calc R . .
C17 C 0.6744(3) 0.9129(3) 1.1751(4) 0.0360(12) Uani 1 1 d . . .
C18 C 0.6506(3) 0.9660(3) 1.0912(4) 0.0330(11) Uani 1 1 d . . .
C19 C 0.5995(4) 1.0369(5) 1.4145(5) 0.068(2) Uani 1 1 d . . .
H19A H 0.6368 1.0766 1.4425 0.103 Uiso 1 1 calc R . .
H19B H 0.5982 0.9832 1.4565 0.103 Uiso 1 1 calc R . .
H19C H 0.5526 1.0664 1.4161 0.103 Uiso 1 1 calc R . .
C20 C 0.7104(3) 0.8244(4) 1.1607(4) 0.0435(13) Uani 1 1 d . . .
H20 H 0.7117 0.7859 1.2186 0.052 Uiso 1 1 calc R . .
C21 C 0.7640(4) 0.7008(4) 1.0784(5) 0.0579(17) Uani 1 1 d . . .
H21A H 0.7298 0.6649 1.0363 0.069 Uiso 1 1 calc R . .
H21B H 0.7636 0.6783 1.1502 0.069 Uiso 1 1 calc R . .
C22 C 0.8396(4) 0.6906(5) 1.0357(5) 0.0678(19) Uani 1 1 d . . .
H22A H 0.8727 0.7312 1.0733 0.081 Uiso 1 1 calc R . .
H22B H 0.8566 0.6296 1.0485 0.081 Uiso 1 1 calc R . .
C23 C 0.8423(4) 0.7099(5) 0.9210(5) 0.0648(19) Uani 1 1 d . . .
H23A H 0.8904 0.6935 0.8957 0.078 Uiso 1 1 calc R . .
H23B H 0.8062 0.6728 0.8841 0.078 Uiso 1 1 calc R . .
C24 C 0.8717(3) 0.8448(5) 0.8344(5) 0.0546(16) Uani 1 1 d . . .
H24 H 0.9140 0.8131 0.8178 0.066 Uiso 1 1 calc R . .
Co1 Co 0.65691(4) 1.02460(4) 0.87254(5) 0.0339(2) Uani 1 1 d . . .
Co2 Co 0.74460(4) 0.86565(5) 0.95224(5) 0.0376(2) Uani 1 1 d . . .
N1 N 0.6617(3) 1.0937(3) 0.7453(4) 0.0446(11) Uani 1 1 d . . .
N2 N 0.5774(2) 1.0895(3) 0.9315(3) 0.0360(10) Uani 1 1 d . . .
N3 N 0.7393(3) 0.7962(3) 1.0772(3) 0.0405(11) Uani 1 1 d . . .
N4 N 0.8280(3) 0.8054(3) 0.8955(4) 0.0463(12) Uani 1 1 d . . .
N5 N 0.5841(2) 0.9464(3) 0.8058(4) 0.0400(11) Uani 1 1 d . . .
N6 N 0.5973(3) 0.9093(3) 0.7259(4) 0.0499(12) Uani 1 1 d . . .
N7 N 0.6047(4) 0.8708(6) 0.6496(5) 0.106(3) Uani 1 1 d . . .
N8 N 0.7280(3) 1.1049(3) 0.9412(4) 0.0515(12) Uani 1 1 d . . .
N9 N 0.7177(3) 1.1778(4) 0.9647(4) 0.0623(15) Uani 1 1 d . . .
N10 N 0.7102(5) 1.2536(5) 0.9871(9) 0.141(4) Uani 1 1 d . . .
N11 N 0.6811(3) 0.7795(3) 0.8784(4) 0.0461(11) Uani 1 1 d . . .
N12 N 0.6201(3) 0.7644(3) 0.9058(4) 0.0439(11) Uani 1 1 d . . .
N13 N 0.5606(3) 0.7457(4) 0.9253(4) 0.0631(14) Uani 1 1 d . . .
N14 N 0.8115(3) 0.9507(4) 1.0253(4) 0.0565(13) Uani 1 1 d . . .
N15 N 0.8535(4) 0.9260(5) 1.0874(7) 0.097(2) Uani 1 1 d . . .
N16 N 0.8983(8) 0.9043(9) 1.1488(11) 0.221(8) Uani 1 1 d . . .
O1 O 0.73837(18) 0.9480(2) 0.8315(3) 0.0354(8) Uani 1 1 d . . .
O2 O 0.66265(18) 0.9418(2) 0.9914(2) 0.0322(8) Uani 1 1 d . . .
O3 O 0.8009(14) 0.3648(12) 0.7412(14) 0.352(12) Uani 1 1 d . . .
O4 O 0.8145(7) 0.0478(13) 0.3677(17) 0.349(13) Uani 1 1 d . . .
O5 O 0.9549(9) 0.2604(13) 0.824(2) 0.387(10) Uani 1 1 d . . .
O6 O 0.9249(9) 0.1563(13) 0.964(2) 0.387(10) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.314(6) . ?
C1 C2 1.402(8) . ?
C1 C6 1.417(8) . ?
C2 C3 1.402(8) . ?
C2 C24 1.444(9) . ?
C3 C4 1.377(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.356(10) . ?
C4 C7 1.535(9) . ?
C5 C6 1.399(8) . ?
C5 H5 0.9300 . ?
C6 C8 1.428(9) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 N1 1.290(7) . ?
C8 H8 0.9300 . ?
C9 N1 1.471(8) . ?
C9 C10 1.505(9) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.499(8) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 N2 1.478(7) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 N2 1.286(7) . ?
C12 C13 1.441(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.387(7) . ?
C13 C18 1.406(7) . ?
C14 C15 1.375(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.391(8) . ?
C15 C19 1.513(8) . ?
C16 C17 1.390(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.385(7) . ?
C17 C20 1.482(7) . ?
C18 O2 1.337(6) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 N3 1.263(7) . ?
C20 H20 0.9300 . ?
C21 N3 1.486(7) . ?
C21 C22 1.497(9) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.484(9) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 N4 1.476(8) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 N4 1.266(7) . ?
C24 H24 0.9300 . ?
Co1 N2 1.905(4) . ?
Co1 N1 1.914(4) . ?
Co1 N5 1.940(4) . ?
Co1 O2 1.945(3) . ?
Co1 O1 1.948(3) . ?
Co1 N8 1.950(5) . ?
Co2 N3 1.893(4) . ?
Co2 N4 1.915(5) . ?
Co2 O2 1.944(3) . ?
Co2 N11 1.949(5) . ?
Co2 O1 1.959(3) . ?
Co2 N14 1.971(6) . ?
N5 N6 1.183(6) . ?
N6 N7 1.133(7) . ?
N8 N9 1.139(7) . ?
N9 N10 1.169(8) . ?
N11 N12 1.191(7) . ?
N12 N13 1.149(7) . ?
N14 N15 1.145(8) . ?
N15 N16 1.159(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C2 121.9(5) . . ?
O1 C1 C6 120.2(5) . . ?
C2 C1 C6 117.9(5) . . ?
C1 C2 C3 119.7(6) . . ?
C1 C2 C24 122.1(5) . . ?
C3 C2 C24 117.6(6) . . ?
C4 C3 C2 122.4(7) . . ?
C4 C3 H3 118.8 . . ?
C2 C3 H3 118.8 . . ?
C5 C4 C3 117.5(6) . . ?
C5 C4 C7 121.1(7) . . ?
C3 C4 C7 121.5(7) . . ?
C4 C5 C6 123.3(7) . . ?
C4 C5 H5 118.4 . . ?
C6 C5 H5 118.4 . . ?
C5 C6 C1 119.2(6) . . ?
C5 C6 C8 117.8(6) . . ?
C1 C6 C8 122.7(5) . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 C6 128.0(5) . . ?
N1 C8 H8 116.0 . . ?
C6 C8 H8 116.0 . . ?
N1 C9 C10 111.5(5) . . ?
N1 C9 H9A 109.3 . . ?
C10 C9 H9A 109.3 . . ?
N1 C9 H9B 109.3 . . ?
C10 C9 H9B 109.3 . . ?
H9A C9 H9B 108.0 . . ?
C11 C10 C9 111.8(5) . . ?
C11 C10 H10A 109.3 . . ?
C9 C10 H10A 109.3 . . ?
C11 C10 H10B 109.3 . . ?
C9 C10 H10B 109.3 . . ?
H10A C10 H10B 107.9 . . ?
N2 C11 C10 112.3(5) . . ?
N2 C11 H11A 109.1 . . ?
C10 C11 H11A 109.1 . . ?
N2 C11 H11B 109.1 . . ?
C10 C11 H11B 109.1 . . ?
H11A C11 H11B 107.9 . . ?
N2 C12 C13 128.0(5) . . ?
N2 C12 H12 116.0 . . ?
C13 C12 H12 116.0 . . ?
C14 C13 C18 119.2(5) . . ?
C14 C13 C12 117.2(5) . . ?
C18 C13 C12 122.9(5) . . ?
C15 C14 C13 123.7(5) . . ?
C15 C14 H14 118.2 . . ?
C13 C14 H14 118.2 . . ?
C14 C15 C16 116.0(5) . . ?
C14 C15 C19 122.6(5) . . ?
C16 C15 C19 121.4(5) . . ?
C17 C16 C15 122.3(5) . . ?
C17 C16 H16 118.8 . . ?
C15 C16 H16 118.8 . . ?
C18 C17 C16 120.5(5) . . ?
C18 C17 C20 122.8(4) . . ?
C16 C17 C20 116.3(5) . . ?
O2 C18 C17 121.2(4) . . ?
O2 C18 C13 120.3(4) . . ?
C17 C18 C13 118.2(4) . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C15 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N3 C20 C17 126.2(5) . . ?
N3 C20 H20 116.9 . . ?
C17 C20 H20 116.9 . . ?
N3 C21 C22 111.9(5) . . ?
N3 C21 H21A 109.2 . . ?
C22 C21 H21A 109.2 . . ?
N3 C21 H21B 109.2 . . ?
C22 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
C23 C22 C21 112.6(6) . . ?
C23 C22 H22A 109.1 . . ?
C21 C22 H22A 109.1 . . ?
C23 C22 H22B 109.1 . . ?
C21 C22 H22B 109.1 . . ?
H22A C22 H22B 107.8 . . ?
N4 C23 C22 113.0(5) . . ?
N4 C23 H23A 109.0 . . ?
C22 C23 H23A 109.0 . . ?
N4 C23 H23B 109.0 . . ?
C22 C23 H23B 109.0 . . ?
H23A C23 H23B 107.8 . . ?
N4 C24 C2 127.9(6) . . ?
N4 C24 H24 116.1 . . ?
C2 C24 H24 116.1 . . ?
N2 Co1 N1 96.23(19) . . ?
N2 Co1 N5 87.51(19) . . ?
N1 Co1 N5 89.85(19) . . ?
N2 Co1 O2 92.54(16) . . ?
N1 Co1 O2 171.10(17) . . ?
N5 Co1 O2 89.06(16) . . ?
N2 Co1 O1 171.54(16) . . ?
N1 Co1 O1 92.23(18) . . ?
N5 Co1 O1 92.89(17) . . ?
O2 Co1 O1 79.01(13) . . ?
N2 Co1 N8 91.0(2) . . ?
N1 Co1 N8 90.3(2) . . ?
N5 Co1 N8 178.5(2) . . ?
O2 Co1 N8 91.01(18) . . ?
O1 Co1 N8 88.57(19) . . ?
N3 Co2 N4 96.61(19) . . ?
N3 Co2 O2 92.83(16) . . ?
N4 Co2 O2 170.36(17) . . ?
N3 Co2 N11 90.2(2) . . ?
N4 Co2 N11 88.8(2) . . ?
O2 Co2 N11 93.11(18) . . ?
N3 Co2 O1 171.58(17) . . ?
N4 Co2 O1 91.77(17) . . ?
O2 Co2 O1 78.76(13) . . ?
N11 Co2 O1 90.64(17) . . ?
N3 Co2 N14 89.9(2) . . ?
N4 Co2 N14 89.4(2) . . ?
O2 Co2 N14 88.67(19) . . ?
N11 Co2 N14 178.2(2) . . ?
O1 Co2 N14 89.50(19) . . ?
C8 N1 C9 117.6(5) . . ?
C8 N1 Co1 120.8(4) . . ?
C9 N1 Co1 121.6(4) . . ?
C12 N2 C11 117.3(5) . . ?
C12 N2 Co1 121.4(4) . . ?
C11 N2 Co1 121.3(3) . . ?
C20 N3 C21 116.0(5) . . ?
C20 N3 Co2 123.4(4) . . ?
C21 N3 Co2 120.4(4) . . ?
C24 N4 C23 117.9(5) . . ?
C24 N4 Co2 121.8(4) . . ?
C23 N4 Co2 120.3(4) . . ?
N6 N5 Co1 120.2(4) . . ?
N7 N6 N5 174.7(7) . . ?
N9 N8 Co1 125.8(5) . . ?
N8 N9 N10 176.9(9) . . ?
N12 N11 Co2 122.0(4) . . ?
N13 N12 N11 174.7(6) . . ?
N15 N14 Co2 120.9(5) . . ?
N14 N15 N16 176.7(12) . . ?
C1 O1 Co1 123.3(3) . . ?
C1 O1 Co2 123.2(3) . . ?
Co1 O1 Co2 100.78(15) . . ?
C18 O2 Co2 122.7(3) . . ?
C18 O2 Co1 123.7(3) . . ?
Co2 O2 Co1 101.43(14) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        24.55
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.845
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.097
_database_code_depnum_ccdc_archive 'CCDC 1006253'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_3

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H74 Co4 N32 O11'
_chemical_formula_weight         1559.15

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                   27.05(2)
_cell_length_b                   13.151(11)
_cell_length_c                   23.69(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 124.351(9)
_cell_angle_gamma                90.00
_cell_volume                     6957(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3581
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      22.89

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3224
_exptl_absorpt_coefficient_mu    1.016
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8226
_exptl_absorpt_correction_T_max  0.8543
_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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21177
_diffrn_reflns_av_R_equivalents  0.0804
_diffrn_reflns_av_unetI/netI     0.0794
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.80
_diffrn_reflns_theta_max         24.18
_reflns_number_total             5453
_reflns_number_gt                3416
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5453
_refine_ls_number_parameters     439
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1010
_refine_ls_R_factor_gt           0.0583
_refine_ls_wR_factor_ref         0.1864
_refine_ls_wR_factor_gt          0.1608
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_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
C1 C 0.1091(2) -0.1007(4) 0.0213(3) 0.0455(14) Uani 1 1 d . . .
C2 C 0.0822(3) -0.1228(4) 0.0565(3) 0.0483(14) Uani 1 1 d . . .
C3 C 0.0690(3) -0.2229(5) 0.0612(3) 0.0625(17) Uani 1 1 d . . .
H3 H 0.0520 -0.2370 0.0852 0.075 Uiso 1 1 calc R . .
C4 C 0.0798(3) -0.3020(4) 0.0322(4) 0.0645(18) Uani 1 1 d . . .
C5 C 0.1020(3) -0.2782(5) -0.0057(3) 0.0636(17) Uani 1 1 d . . .
H5 H 0.1077 -0.3304 -0.0280 0.076 Uiso 1 1 calc R . .
C6 C 0.1165(3) -0.1802(4) -0.0125(3) 0.0503(14) Uani 1 1 d . . .
C7 C 0.0694(4) -0.4113(5) 0.0434(5) 0.106(3) Uani 1 1 d . . .
H7A H 0.0618 -0.4525 0.0053 0.127 Uiso 1 1 calc R . .
H7B H 0.0343 -0.4146 0.0447 0.127 Uiso 1 1 calc R . .
C8 C 0.1242(6) -0.4555(7) 0.1113(7) 0.156(5) Uani 1 1 d . . .
H8A H 0.1604 -0.4392 0.1146 0.234 Uiso 1 1 calc R . .
H8B H 0.1203 -0.5280 0.1116 0.234 Uiso 1 1 calc R . .
H8C H 0.1258 -0.4265 0.1494 0.234 Uiso 1 1 calc R . .
C9 C 0.1325(3) -0.1617(5) -0.0599(3) 0.0598(16) Uani 1 1 d . . .
H9 H 0.1245 -0.2144 -0.0901 0.072 Uiso 1 1 calc R . .
C10 C 0.1633(3) -0.0828(6) -0.1240(3) 0.074(2) Uani 1 1 d . . .
H10A H 0.1339 -0.0378 -0.1598 0.089 Uiso 1 1 calc R . .
H10B H 0.1568 -0.1508 -0.1429 0.089 Uiso 1 1 calc R . .
C11 C 0.2253(3) -0.0476(5) -0.0993(4) 0.073(2) Uani 1 1 d . . .
H11A H 0.2542 -0.0891 -0.0606 0.087 Uiso 1 1 calc R . .
H11B H 0.2315 -0.0581 -0.1354 0.087 Uiso 1 1 calc R . .
C12 C 0.2365(3) 0.0606(5) -0.0786(4) 0.074(2) Uani 1 1 d . . .
H12A H 0.2044 0.1018 -0.1148 0.089 Uiso 1 1 calc R . .
H12B H 0.2737 0.0819 -0.0721 0.089 Uiso 1 1 calc R . .
C13 C 0.2848(3) 0.1280(5) 0.0328(4) 0.0619(17) Uani 1 1 d . . .
H13 H 0.3134 0.1469 0.0248 0.074 Uiso 1 1 calc R . .
C14 C 0.2959(3) 0.1591(4) 0.0979(3) 0.0515(15) Uani 1 1 d . . .
C15 C 0.3525(3) 0.1912(5) 0.1478(4) 0.0670(18) Uani 1 1 d . . .
H15 H 0.3826 0.1852 0.1403 0.080 Uiso 1 1 calc R . .
C16 C 0.3664(3) 0.2315(5) 0.2082(4) 0.0717(19) Uani 1 1 d . . .
C17 C 0.3215(3) 0.2431(5) 0.2175(3) 0.0700(19) Uani 1 1 d . . .
H17 H 0.3297 0.2731 0.2575 0.084 Uiso 1 1 calc R . .
C18 C 0.2629(3) 0.2106(4) 0.1679(3) 0.0553(15) Uani 1 1 d . . .
C19 C 0.2509(3) 0.1640(4) 0.1086(3) 0.0492(14) Uani 1 1 d . . .
C20 C 0.4281(4) 0.2671(7) 0.2615(5) 0.104(3) Uani 1 1 d . . .
H20A H 0.4456 0.2983 0.2395 0.124 Uiso 1 1 calc R . .
H20B H 0.4261 0.3184 0.2896 0.124 Uiso 1 1 calc R . .
C21 C 0.4669(4) 0.1824(9) 0.3056(5) 0.128(4) Uani 1 1 d . . .
H21A H 0.4529 0.1577 0.3323 0.192 Uiso 1 1 calc R . .
H21B H 0.5074 0.2062 0.3356 0.192 Uiso 1 1 calc R . .
H21C H 0.4657 0.1284 0.2776 0.192 Uiso 1 1 calc R . .
C22 C 0.2173(3) 0.2377(5) 0.1780(3) 0.0590(16) Uani 1 1 d . . .
H22 H 0.2282 0.2842 0.2128 0.071 Uiso 1 1 calc R . .
C23 C 0.1231(3) 0.2551(5) 0.1601(4) 0.0709(19) Uani 1 1 d . . .
H23A H 0.0941 0.2969 0.1216 0.085 Uiso 1 1 calc R . .
H23B H 0.1465 0.2992 0.1995 0.085 Uiso 1 1 calc R . .
C24 C 0.0906(3) 0.1779(5) 0.1747(3) 0.0654(18) Uani 1 1 d . . .
H24A H 0.1196 0.1331 0.2110 0.078 Uiso 1 1 calc R . .
H24B H 0.0689 0.2127 0.1905 0.078 Uiso 1 1 calc R . .
C25 C 0.0474(3) 0.1156(4) 0.1127(3) 0.0564(16) Uani 1 1 d . . .
H25A H 0.0230 0.0750 0.1222 0.068 Uiso 1 1 calc R . .
H25B H 0.0210 0.1607 0.0749 0.068 Uiso 1 1 calc R . .
C26 C 0.0626(3) -0.0454(4) 0.0822(3) 0.0500(15) Uani 1 1 d . . .
H26 H 0.0354 -0.0654 0.0923 0.060 Uiso 1 1 calc R . .
Co1 Co 0.17978(3) 0.02795(6) -0.00461(4) 0.0470(3) Uani 1 1 d . . .
Co2 Co 0.13759(3) 0.09854(5) 0.08113(4) 0.0450(3) Uani 1 1 d . . .
N1 N 0.1561(2) -0.0831(4) -0.0660(2) 0.0555(13) Uani 1 1 d . . .
N2 N 0.2402(2) 0.0777(4) -0.0145(3) 0.0522(12) Uani 1 1 d . . .
N3 N 0.1628(2) 0.2055(3) 0.1447(2) 0.0531(12) Uani 1 1 d . . .
N4 N 0.0783(2) 0.0482(4) 0.0927(2) 0.0470(11) Uani 1 1 d . . .
N5 N 0.1241(3) 0.1168(4) -0.0783(3) 0.0590(14) Uani 1 1 d . . .
N6 N 0.0749(4) 0.0848(4) -0.1142(3) 0.0669(16) Uani 1 1 d . . .
N7 N 0.0248(3) 0.0576(6) -0.1511(4) 0.098(2) Uani 1 1 d . . .
N8 N 0.2378(2) -0.0593(4) 0.0707(3) 0.0585(13) Uani 1 1 d . . .
N11 N 0.0766(2) 0.1841(4) 0.0082(2) 0.0498(12) Uani 1 1 d . . .
N12 N 0.0903(2) 0.2652(4) -0.0013(3) 0.0555(13) Uani 1 1 d . . .
N13 N 0.1018(3) 0.3440(5) -0.0113(3) 0.0867(19) Uani 1 1 d . . .
N14 N 0.1961(2) 0.0082(3) 0.1521(3) 0.0511(12) Uani 1 1 d . . .
N15 N 0.2013(3) -0.0026(4) 0.2037(3) 0.0722(16) Uani 1 1 d . . .
N16 N 0.2071(5) -0.0193(7) 0.2548(4) 0.152(4) Uani 1 1 d . . .
N9A N 0.2828(6) -0.0866(9) 0.0780(6) 0.071(3) Uiso 0.65 1 d P . .
N10A N 0.3292(6) -0.1123(10) 0.0883(8) 0.127(5) Uani 0.65 1 d P . .
N9B N 0.2619(10) -0.1103(15) 0.0598(10) 0.067(6) Uiso 0.35 1 d P . .
N10B N 0.2916(12) -0.1781(19) 0.0548(15) 0.127(5) Uani 0.35 1 d P . .
O1 O 0.12120(16) -0.0057(3) 0.01485(18) 0.0427(9) Uani 1 1 d . . .
O2 O 0.19507(17) 0.1344(3) 0.06034(19) 0.0468(9) Uani 1 1 d . . .
O3 O 0.2443(5) 0.7855(7) 0.1678(4) 0.207(4) Uani 1 1 d . . .
O4 O 0.0000 0.894(4) 0.7500 0.694(15) Uani 1 2 d S . .
O5 O 0.0592(16) 0.662(2) 0.779(2) 0.694(15) Uani 1 1 d . . .
O6 O 0.1695(15) 0.441(3) 0.268(2) 0.694(15) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.323(6) . ?
C1 C6 1.398(7) . ?
C1 C2 1.414(7) . ?
C2 C3 1.384(8) . ?
C2 C26 1.431(7) . ?
C3 C4 1.366(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.370(8) . ?
C4 C7 1.516(9) . ?
C5 C6 1.381(8) . ?
C5 H5 0.9300 . ?
C6 C9 1.434(8) . ?
C7 C8 1.559(14) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 N1 1.265(7) . ?
C9 H9 0.9300 . ?
C10 N1 1.495(7) . ?
C10 C11 1.501(9) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.480(9) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 N2 1.482(8) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 N2 1.273(8) . ?
C13 C14 1.452(9) . ?
C13 H13 0.9300 . ?
C14 C15 1.371(8) . ?
C14 C19 1.378(8) . ?
C15 C16 1.364(9) . ?
C15 H15 0.9300 . ?
C16 C17 1.360(9) . ?
C16 C20 1.490(10) . ?
C17 C18 1.404(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.392(8) . ?
C18 C22 1.429(8) . ?
C19 O2 1.338(6) . ?
C20 C21 1.483(12) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 N3 1.289(7) . ?
C22 H22 0.9300 . ?
C23 N3 1.469(7) . ?
C23 C24 1.504(8) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.502(8) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 N4 1.467(6) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 N4 1.280(7) . ?
C26 H26 0.9300 . ?
Co1 N2 1.893(5) . ?
Co1 N1 1.898(5) . ?
Co1 N5 1.927(6) . ?
Co1 O1 1.934(4) . ?
Co1 O2 1.944(4) . ?
Co1 N8 1.951(5) . ?
Co1 Co2 2.984(3) . ?
Co2 N3 1.885(5) . ?
Co2 N4 1.894(4) . ?
Co2 N14 1.934(5) . ?
Co2 O2 1.935(4) . ?
Co2 O1 1.938(4) . ?
Co2 N11 1.938(5) . ?
N5 N6 1.181(8) . ?
N6 N7 1.178(8) . ?
N8 N9B 1.06(2) . ?
N8 N9A 1.184(12) . ?
N11 N12 1.192(6) . ?
N12 N13 1.144(7) . ?
N14 N15 1.158(7) . ?
N15 N16 1.152(8) . ?
N9A N9B 0.57(2) . ?
N9A N10A 1.185(14) . ?
N9A N10B 1.40(3) . ?
N10A N10B 1.23(3) . ?
N10A N9B 1.54(3) . ?
N9B N10B 1.25(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 C1 C6 121.1(5) . . ?
O1 C1 C2 120.4(5) . . ?
C6 C1 C2 118.2(5) . . ?
C3 C2 C1 118.9(5) . . ?
C3 C2 C26 118.0(5) . . ?
C1 C2 C26 122.8(5) . . ?
C4 C3 C2 123.2(6) . . ?
C4 C3 H3 118.4 . . ?
C2 C3 H3 118.4 . . ?
C3 C4 C5 116.9(5) . . ?
C3 C4 C7 121.4(6) . . ?
C5 C4 C7 121.7(6) . . ?
C4 C5 C6 123.2(6) . . ?
C4 C5 H5 118.4 . . ?
C6 C5 H5 118.4 . . ?
C5 C6 C1 119.4(5) . . ?
C5 C6 C9 118.6(5) . . ?
C1 C6 C9 121.7(5) . . ?
C4 C7 C8 111.8(7) . . ?
C4 C7 H7A 109.3 . . ?
C8 C7 H7A 109.3 . . ?
C4 C7 H7B 109.3 . . ?
C8 C7 H7B 109.3 . . ?
H7A C7 H7B 107.9 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 C6 128.5(6) . . ?
N1 C9 H9 115.7 . . ?
C6 C9 H9 115.7 . . ?
N1 C10 C11 109.8(6) . . ?
N1 C10 H10A 109.7 . . ?
C11 C10 H10A 109.7 . . ?
N1 C10 H10B 109.7 . . ?
C11 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
C12 C11 C10 113.6(6) . . ?
C12 C11 H11A 108.8 . . ?
C10 C11 H11A 108.8 . . ?
C12 C11 H11B 108.8 . . ?
C10 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
C11 C12 N2 111.6(5) . . ?
C11 C12 H12A 109.3 . . ?
N2 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
N2 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
N2 C13 C14 127.3(5) . . ?
N2 C13 H13 116.3 . . ?
C14 C13 H13 116.3 . . ?
C15 C14 C19 119.9(6) . . ?
C15 C14 C13 117.7(6) . . ?
C19 C14 C13 122.2(6) . . ?
C16 C15 C14 122.6(6) . . ?
C16 C15 H15 118.7 . . ?
C14 C15 H15 118.7 . . ?
C17 C16 C15 118.0(6) . . ?
C17 C16 C20 120.2(7) . . ?
C15 C16 C20 121.7(7) . . ?
C16 C17 C18 121.3(6) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
C19 C18 C17 119.4(6) . . ?
C19 C18 C22 123.1(6) . . ?
C17 C18 C22 117.2(6) . . ?
O2 C19 C14 121.1(5) . . ?
O2 C19 C18 120.0(5) . . ?
C14 C19 C18 118.6(6) . . ?
C21 C20 C16 111.7(8) . . ?
C21 C20 H20A 109.3 . . ?
C16 C20 H20A 109.3 . . ?
C21 C20 H20B 109.3 . . ?
C16 C20 H20B 109.3 . . ?
H20A C20 H20B 107.9 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N3 C22 C18 127.8(6) . . ?
N3 C22 H22 116.1 . . ?
C18 C22 H22 116.1 . . ?
N3 C23 C24 111.1(5) . . ?
N3 C23 H23A 109.4 . . ?
C24 C23 H23A 109.4 . . ?
N3 C23 H23B 109.4 . . ?
C24 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
C25 C24 C23 112.1(5) . . ?
C25 C24 H24A 109.2 . . ?
C23 C24 H24A 109.2 . . ?
C25 C24 H24B 109.2 . . ?
C23 C24 H24B 109.2 . . ?
H24A C24 H24B 107.9 . . ?
N4 C25 C24 112.0(5) . . ?
N4 C25 H25A 109.2 . . ?
C24 C25 H25A 109.2 . . ?
N4 C25 H25B 109.2 . . ?
C24 C25 H25B 109.2 . . ?
H25A C25 H25B 107.9 . . ?
N4 C26 C2 127.2(5) . . ?
N4 C26 H26 116.4 . . ?
C2 C26 H26 116.4 . . ?
N2 Co1 N1 96.5(2) . . ?
N2 Co1 N5 88.1(2) . . ?
N1 Co1 N5 91.1(2) . . ?
N2 Co1 O1 171.29(19) . . ?
N1 Co1 O1 92.20(19) . . ?
N5 Co1 O1 91.6(2) . . ?
N2 Co1 O2 92.07(19) . . ?
N1 Co1 O2 171.42(18) . . ?
N5 Co1 O2 89.4(2) . . ?
O1 Co1 O2 79.22(15) . . ?
N2 Co1 N8 90.6(2) . . ?
N1 Co1 N8 89.9(2) . . ?
N5 Co1 N8 178.5(2) . . ?
O1 Co1 N8 89.55(19) . . ?
O2 Co1 N8 89.8(2) . . ?
N2 Co1 Co2 131.67(16) . . ?
N1 Co1 Co2 131.81(15) . . ?
N5 Co1 Co2 91.42(18) . . ?
O1 Co1 Co2 39.63(11) . . ?
O2 Co1 Co2 39.60(11) . . ?
N8 Co1 Co2 88.84(17) . . ?
N3 Co2 N4 95.7(2) . . ?
N3 Co2 N14 90.8(2) . . ?
N4 Co2 N14 90.3(2) . . ?
N3 Co2 O2 92.39(18) . . ?
N4 Co2 O2 171.93(17) . . ?
N14 Co2 O2 89.38(19) . . ?
N3 Co2 O1 171.71(18) . . ?
N4 Co2 O1 92.57(18) . . ?
N14 Co2 O1 88.3(2) . . ?
O2 Co2 O1 79.35(16) . . ?
N3 Co2 N11 91.2(2) . . ?
N4 Co2 N11 88.1(2) . . ?
N14 Co2 N11 177.5(2) . . ?
O2 Co2 N11 91.94(19) . . ?
O1 Co2 N11 89.86(19) . . ?
N3 Co2 Co1 132.18(15) . . ?
N4 Co2 Co1 132.11(14) . . ?
N14 Co2 Co1 87.71(17) . . ?
O2 Co2 Co1 39.82(11) . . ?
O1 Co2 Co1 39.55(11) . . ?
N11 Co2 Co1 91.93(16) . . ?
C9 N1 C10 116.3(5) . . ?
C9 N1 Co1 121.0(4) . . ?
C10 N1 Co1 122.7(4) . . ?
C13 N2 C12 117.7(5) . . ?
C13 N2 Co1 121.7(4) . . ?
C12 N2 Co1 120.7(4) . . ?
C22 N3 C23 116.5(5) . . ?
C22 N3 Co2 120.5(4) . . ?
C23 N3 Co2 123.0(4) . . ?
C26 N4 C25 117.2(5) . . ?
C26 N4 Co2 121.5(4) . . ?
C25 N4 Co2 121.2(4) . . ?
N6 N5 Co1 115.1(4) . . ?
N7 N6 N5 176.7(7) . . ?
N9B N8 N9A 28.8(11) . . ?
N9B N8 Co1 115.8(11) . . ?
N9A N8 Co1 122.8(6) . . ?
N12 N11 Co2 119.2(4) . . ?
N13 N12 N11 178.0(6) . . ?
N15 N14 Co2 123.0(5) . . ?
N16 N15 N14 176.0(7) . . ?
N9B N9A N8 64(3) . . ?
N9B N9A N10A 119(3) . . ?
N8 N9A N10A 177.0(14) . . ?
N9B N9A N10B 63(3) . . ?
N8 N9A N10B 126.4(16) . . ?
N10A N9A N10B 55.9(12) . . ?
N9A N10A N10B 70.9(15) . . ?
N9A N10A N9B 19.0(10) . . ?
N10B N10A N9B 52.1(13) . . ?
N9A N9B N8 87(3) . . ?
N9A N9B N10B 93(3) . . ?
N8 N9B N10B 171(2) . . ?
N9A N9B N10A 42(3) . . ?
N8 N9B N10A 129.6(19) . . ?
N10B N9B N10A 50.8(15) . . ?
N10A N10B N9B 77.1(19) . . ?
N10A N10B N9A 53.2(13) . . ?
N9B N10B N9A 24.1(11) . . ?
C1 O1 Co1 122.2(3) . . ?
C1 O1 Co2 122.2(3) . . ?
Co1 O1 Co2 100.82(17) . . ?
C19 O2 Co2 122.3(3) . . ?
C19 O2 Co1 121.3(3) . . ?
Co2 O2 Co1 100.58(17) . . ?

_diffrn_measured_fraction_theta_max 0.979
_diffrn_reflns_theta_full        24.18
_diffrn_measured_fraction_theta_full 0.979
_refine_diff_density_max         1.050
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.085
_database_code_depnum_ccdc_archive 'CCDC 1006254'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_4

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H76 Co4 N34 O9'
_chemical_formula_weight         1605.23

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)/c  '

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

_cell_length_a                   20.067(2)
_cell_length_b                   14.5737(16)
_cell_length_c                   13.3345(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.924(3)
_cell_angle_gamma                90.00
_cell_volume                     3730.7(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9184
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      24.78

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1660
_exptl_absorpt_coefficient_mu    0.948
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8185
_exptl_absorpt_correction_T_max  0.8478
_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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41369
_diffrn_reflns_av_R_equivalents  0.0821
_diffrn_reflns_av_unetI/netI     0.0575
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.06
_diffrn_reflns_theta_max         25.34
_reflns_number_total             6766
_reflns_number_gt                4757
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.0949P)²+12.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6766
_refine_ls_number_parameters     465
_refine_ls_number_restraints     44
_refine_ls_R_factor_all          0.1117
_refine_ls_R_factor_gt           0.0794
_refine_ls_wR_factor_ref         0.2343
_refine_ls_wR_factor_gt          0.2128
_refine_ls_goodness_of_fit_ref   1.186
_refine_ls_restrained_S_all      1.198
_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
C1 C 0.2228(4) 0.4762(4) 0.6089(5) 0.0420(16) Uani 1 1 d . . .
C2 C 0.1603(4) 0.4290(5) 0.5846(6) 0.0517(18) Uani 1 1 d . . .
C3 C 0.1049(5) 0.4622(6) 0.6191(8) 0.071(2) Uani 1 1 d . . .
H3 H 0.0630 0.4300 0.6012 0.085 Uiso 1 1 calc R . .
C4 C 0.1105(5) 0.5412(7) 0.6790(8) 0.080(3) Uani 1 1 d . . .
C5 C 0.1737(5) 0.5842(6) 0.7076(7) 0.070(2) Uani 1 1 d . . .
H5 H 0.1796 0.6348 0.7518 0.084 Uiso 1 1 calc R . .
C6 C 0.2301(4) 0.5554(5) 0.6734(6) 0.0522(18) Uani 1 1 d . . .
C7 C 0.0542(7) 0.5691(10) 0.7300(12) 0.124(5) Uani 1 1 d DU . .
H7A H 0.0309 0.5153 0.7462 0.149 Uiso 1 1 calc R . .
H7B H 0.0747 0.6027 0.7944 0.149 Uiso 1 1 calc R . .
C8 C 0.0039(12) 0.6283(17) 0.6524(17) 0.255(12) Uani 1 1 d DU . .
H8A H 0.0218 0.6411 0.5946 0.382 Uiso 1 1 calc R . .
H8B H -0.0026 0.6848 0.6853 0.382 Uiso 1 1 calc R . .
H8C H -0.0399 0.5971 0.6274 0.382 Uiso 1 1 calc R . .
C9 C 0.2953(4) 0.6013(5) 0.7171(6) 0.056(2) Uani 1 1 d . . .
H9 H 0.2977 0.6404 0.7732 0.067 Uiso 1 1 calc R . .
C10 C 0.4132(4) 0.6438(6) 0.7526(6) 0.060(2) Uani 1 1 d . . .
H10A H 0.4462 0.5996 0.7935 0.072 Uiso 1 1 calc R . .
H10B H 0.3997 0.6844 0.8010 0.072 Uiso 1 1 calc R . .
C11 C 0.4472(4) 0.6986(5) 0.6864(5) 0.0489(17) Uani 1 1 d . . .
H11A H 0.4824 0.7380 0.7312 0.059 Uiso 1 1 calc R . .
H11B H 0.4126 0.7375 0.6395 0.059 Uiso 1 1 calc R . .
C12 C 0.4804(4) 0.6385(5) 0.6229(5) 0.0458(16) Uani 1 1 d . . .
H12A H 0.5085 0.6760 0.5907 0.055 Uiso 1 1 calc R . .
H12B H 0.5111 0.5948 0.6689 0.055 Uiso 1 1 calc R . .
C13 C 0.4363(4) 0.5898(4) 0.4488(5) 0.0423(15) Uani 1 1 d . . .
H13 H 0.4716 0.6273 0.4399 0.051 Uiso 1 1 calc R . .
C14 C 0.3965(3) 0.5394(4) 0.3574(5) 0.0374(14) Uani 1 1 d . . .
C15 C 0.4075(4) 0.5617(5) 0.2614(5) 0.0492(18) Uani 1 1 d . . .
H15 H 0.4350 0.6125 0.2590 0.059 Uiso 1 1 calc R . .
C16 C 0.3801(5) 0.5133(5) 0.1706(6) 0.060(2) Uani 1 1 d D B .
C17 C 0.3436(4) 0.4331(5) 0.1803(5) 0.0500(18) Uani 1 1 d D . .
H17 H 0.3272 0.3958 0.1216 0.060 Uiso 1 1 calc R . .
C18 C 0.3309(3) 0.4069(4) 0.2730(5) 0.0378(14) Uani 1 1 d . . .
C19 C 0.3557(3) 0.4619(4) 0.3630(5) 0.0327(13) Uani 1 1 d . . .
C20 C 0.3912(7) 0.5419(9) 0.0674(9) 0.101(4) Uani 1 1 d U . .
H20A H 0.3563 0.5109 0.0118 0.121 Uiso 1 1 calc R A 1
H20B H 0.3817 0.6072 0.0588 0.121 Uiso 1 1 calc R A 1
C22 C 0.2982(4) 0.3190(4) 0.2753(5) 0.0432(16) Uani 1 1 d . . .
H22 H 0.2965 0.2796 0.2197 0.052 Uiso 1 1 calc R . .
C23 C 0.2474(4) 0.1923(5) 0.3343(6) 0.058(2) Uani 1 1 d . . .
H23A H 0.2797 0.1552 0.3869 0.069 Uiso 1 1 calc R . .
H23B H 0.2470 0.1693 0.2659 0.069 Uiso 1 1 calc R . .
C24 C 0.1755(5) 0.1831(6) 0.3471(7) 0.064(2) Uani 1 1 d . . .
H24A H 0.1584 0.1215 0.3272 0.077 Uiso 1 1 calc R . .
H24B H 0.1444 0.2257 0.3000 0.077 Uiso 1 1 calc R . .
C25 C 0.1740(5) 0.2017(5) 0.4580(7) 0.062(2) Uani 1 1 d . . .
H25A H 0.1283 0.1866 0.4641 0.075 Uiso 1 1 calc R . .
H25B H 0.2078 0.1624 0.5059 0.075 Uiso 1 1 calc R . .
C26 C 0.1504(4) 0.3388(5) 0.5344(6) 0.0560(19) Uani 1 1 d . . .
H26 H 0.1106 0.3070 0.5363 0.067 Uiso 1 1 calc R . .
C27 C 0.1975(11) 0.5881(18) 0.056(2) 0.166(8) Uani 1 1 d . . .
C28 C 0.2146(11) 0.6364(13) 0.151(2) 0.219(12) Uani 1 1 d . . .
H28A H 0.2495 0.6815 0.1517 0.329 Uiso 1 1 calc R . .
H28B H 0.2322 0.5944 0.2085 0.329 Uiso 1 1 calc R . .
H28C H 0.1737 0.6664 0.1592 0.329 Uiso 1 1 calc R . .
C21A C 0.4456(15) 0.529(2) 0.054(2) 0.138(10) Uani 0.55 1 d PU B 1
H21A H 0.4448 0.5508 -0.0145 0.208 Uiso 0.55 1 calc PR B 1
H21B H 0.4554 0.4641 0.0581 0.208 Uiso 0.55 1 calc PR B 1
H21C H 0.4811 0.5605 0.1062 0.208 Uiso 0.55 1 calc PR B 1
C21B C 0.3695(15) 0.5007(18) -0.0193(18) 0.098(7) Uani 0.45 1 d PU B 2
H21D H 0.3838 0.5337 -0.0718 0.147 Uiso 0.45 1 calc PR B 2
H21E H 0.3196 0.4973 -0.0393 0.147 Uiso 0.45 1 calc PR B 2
H21F H 0.3886 0.4399 -0.0127 0.147 Uiso 0.45 1 calc PR B 2
Co1 Co 0.35343(5) 0.52308(5) 0.56975(6) 0.0341(3) Uani 1 1 d . . .
Co2 Co 0.26839(5) 0.36068(6) 0.46287(7) 0.0371(3) Uani 1 1 d . . .
N1 N 0.3511(3) 0.5949(4) 0.6882(4) 0.0442(13) Uani 1 1 d . . .
N2 N 0.4281(3) 0.5884(3) 0.5406(4) 0.0379(12) Uani 1 1 d . . .
N3 N 0.2715(3) 0.2891(3) 0.3449(4) 0.0405(13) Uani 1 1 d . . .
N4 N 0.1900(3) 0.2985(4) 0.4881(5) 0.0457(14) Uani 1 1 d . . .
N5 N 0.4229(3) 0.4433(4) 0.6615(4) 0.0411(13) Uani 1 1 d . . .
N6 N 0.4085(3) 0.4037(4) 0.7303(4) 0.0492(14) Uani 1 1 d . . .
N7 N 0.3989(5) 0.3610(6) 0.7979(6) 0.088(3) Uani 1 1 d . . .
N8 N 0.2846(3) 0.6054(4) 0.4782(5) 0.0513(15) Uani 1 1 d . . .
N9 N 0.2952(4) 0.6745(4) 0.4451(5) 0.0577(16) Uani 1 1 d U . .
N10 N 0.3044(6) 0.7432(7) 0.4073(9) 0.128(4) Uani 1 1 d U . .
N11 N 0.3285(3) 0.2724(4) 0.5561(4) 0.0440(13) Uani 1 1 d . . .
N12 N 0.3875(4) 0.2591(4) 0.5540(4) 0.0429(13) Uani 1 1 d . . .
N13 N 0.4444(4) 0.2429(5) 0.5569(5) 0.0619(17) Uani 1 1 d . . .
N14 N 0.2015(3) 0.4472(4) 0.3702(5) 0.0535(16) Uani 1 1 d . . .
N15 N 0.1707(4) 0.4245(6) 0.2847(6) 0.073(2) Uani 1 1 d . . .
N16 N 0.1400(6) 0.4079(9) 0.1969(8) 0.130(4) Uani 1 1 d . . .
N17 N 0.1863(11) 0.5472(18) -0.0220(16) 0.210(9) Uani 1 1 d . . .
O1 O 0.2766(2) 0.4456(3) 0.5797(3) 0.0373(10) Uani 1 1 d . . .
O2 O 0.3460(2) 0.4376(3) 0.4544(3) 0.0339(9) Uani 1 1 d . . .
O3 O 0.1086(13) 0.6620(18) 0.394(2) 0.352(9) Uani 1 1 d . . .
O4 O 0.0227(12) 0.7279(17) 0.4292(19) 0.352(9) Uani 1 1 d . . .
O5 O 0.0000 0.5000 0.0000 0.352(9) Uani 1 2 d S . .


_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
C1 O1 1.327(7) . ?
C1 C2 1.383(10) . ?
C1 C6 1.421(10) . ?
C2 C3 1.408(10) . ?
C2 C26 1.462(11) . ?
C3 C4 1.387(13) . ?
C3 H3 0.9300 . ?
C4 C5 1.365(13) . ?
C4 C7 1.534(14) . ?
C5 C6 1.402(10) . ?
C5 H5 0.9300 . ?
C6 C9 1.434(11) . ?
C7 C8 1.492(10) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 N1 1.289(9) . ?
C9 H9 0.9300 . ?
C10 N1 1.475(10) . ?
C10 C11 1.496(10) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.503(9) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 N2 1.473(8) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 N2 1.281(8) . ?
C13 C14 1.448(9) . ?
C13 H13 0.9300 . ?
C14 C15 1.398(9) . ?
C14 C19 1.410(8) . ?
C15 C16 1.371(10) . ?
C15 H15 0.9300 . ?
C16 C17 1.404(7) . ?
C16 C20 1.516(11) . ?
C17 C18 1.387(9) . ?
C17 H17 0.9300 . ?
C18 C19 1.409(8) . ?
C18 C22 1.443(9) . ?
C19 O2 1.335(7) . ?
C20 C21A 1.17(3) . ?
C20 C21B 1.26(2) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C22 N3 1.276(8) . ?
C22 H22 0.9300 . ?
C23 N3 1.486(8) . ?
C23 C24 1.507(11) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.513(11) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 N4 1.476(9) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 N4 1.284(9) . ?
C26 H26 0.9300 . ?
C27 N17 1.17(2) . ?
C27 C28 1.40(3) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C21A H21A 0.9600 . ?
C21A H21B 0.9600 . ?
C21A H21C 0.9600 . ?
C21B H21D 0.9600 . ?
C21B H21E 0.9600 . ?
C21B H21F 0.9600 . ?
Co1 N1 1.907(5) . ?
Co1 N2 1.908(5) . ?
Co1 O1 1.946(4) . ?
Co1 N5 1.949(6) . ?
Co1 O2 1.951(4) . ?
Co1 N8 1.963(6) . ?
Co2 N3 1.904(5) . ?
Co2 N4 1.927(6) . ?
Co2 N11 1.945(6) . ?
Co2 O2 1.949(4) . ?
Co2 O1 1.959(4) . ?
Co2 N14 1.988(6) . ?
N5 N6 1.188(8) . ?
N6 N7 1.157(9) . ?
N8 N9 1.144(8) . ?
N9 N10 1.159(10) . ?
N11 N12 1.208(8) . ?
N12 N13 1.155(8) . ?
N14 N15 1.175(9) . ?
N15 N16 1.178(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C2 121.6(6) . . ?
O1 C1 C6 120.0(6) . . ?
C2 C1 C6 118.2(6) . . ?
C1 C2 C3 120.1(7) . . ?
C1 C2 C26 123.2(6) . . ?
C3 C2 C26 116.3(7) . . ?
C4 C3 C2 122.3(8) . . ?
C4 C3 H3 118.9 . . ?
C2 C3 H3 118.9 . . ?
C5 C4 C3 117.1(8) . . ?
C5 C4 C7 119.9(10) . . ?
C3 C4 C7 121.9(10) . . ?
C4 C5 C6 122.9(8) . . ?
C4 C5 H5 118.5 . . ?
C6 C5 H5 118.5 . . ?
C5 C6 C1 119.3(8) . . ?
C5 C6 C9 117.1(7) . . ?
C1 C6 C9 123.1(6) . . ?
C8 C7 C4 106.4(14) . . ?
C8 C7 H7A 110.4 . . ?
C4 C7 H7A 110.4 . . ?
C8 C7 H7B 110.4 . . ?
C4 C7 H7B 110.4 . . ?
H7A C7 H7B 108.6 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 C6 127.9(7) . . ?
N1 C9 H9 116.1 . . ?
C6 C9 H9 116.1 . . ?
N1 C10 C11 111.6(6) . . ?
N1 C10 H10A 109.3 . . ?
C11 C10 H10A 109.3 . . ?
N1 C10 H10B 109.3 . . ?
C11 C10 H10B 109.3 . . ?
H10A C10 H10B 108.0 . . ?
C10 C11 C12 112.0(6) . . ?
C10 C11 H11A 109.2 . . ?
C12 C11 H11A 109.2 . . ?
C10 C11 H11B 109.2 . . ?
C12 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
N2 C12 C11 111.8(6) . . ?
N2 C12 H12A 109.2 . . ?
C11 C12 H12A 109.2 . . ?
N2 C12 H12B 109.2 . . ?
C11 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
N2 C13 C14 127.1(6) . . ?
N2 C13 H13 116.4 . . ?
C14 C13 H13 116.4 . . ?
C15 C14 C19 118.9(6) . . ?
C15 C14 C13 117.2(6) . . ?
C19 C14 C13 123.2(5) . . ?
C16 C15 C14 124.0(7) . . ?
C16 C15 H15 118.0 . . ?
C14 C15 H15 118.0 . . ?
C15 C16 C17 115.7(6) . . ?
C15 C16 C20 122.2(8) . . ?
C17 C16 C20 122.1(8) . . ?
C18 C17 C16 123.2(6) . . ?
C18 C17 H17 118.4 . . ?
C16 C17 H17 118.4 . . ?
C17 C18 C19 119.4(6) . . ?
C17 C18 C22 117.8(6) . . ?
C19 C18 C22 122.5(5) . . ?
O2 C19 C18 121.2(5) . . ?
O2 C19 C14 120.1(5) . . ?
C18 C19 C14 118.5(5) . . ?
C21A C20 C21B 82.4(19) . . ?
C21A C20 C16 119.0(19) . . ?
C21B C20 C16 126.7(16) . . ?
C21A C20 H20A 107.6 . . ?
C21B C20 H20A 25.7 . . ?
C16 C20 H20A 107.6 . . ?
C21A C20 H20B 107.6 . . ?
C21B C20 H20B 110.8 . . ?
C16 C20 H20B 107.6 . . ?
H20A C20 H20B 107.0 . . ?
N3 C22 C18 127.4(6) . . ?
N3 C22 H22 116.3 . . ?
C18 C22 H22 116.3 . . ?
N3 C23 C24 111.8(6) . . ?
N3 C23 H23A 109.3 . . ?
C24 C23 H23A 109.3 . . ?
N3 C23 H23B 109.3 . . ?
C24 C23 H23B 109.3 . . ?
H23A C23 H23B 107.9 . . ?
C23 C24 C25 112.7(7) . . ?
C23 C24 H24A 109.1 . . ?
C25 C24 H24A 109.1 . . ?
C23 C24 H24B 109.1 . . ?
C25 C24 H24B 109.1 . . ?
H24A C24 H24B 107.8 . . ?
N4 C25 C24 111.9(6) . . ?
N4 C25 H25A 109.2 . . ?
C24 C25 H25A 109.2 . . ?
N4 C25 H25B 109.2 . . ?
C24 C25 H25B 109.2 . . ?
H25A C25 H25B 107.9 . . ?
N4 C26 C2 127.7(7) . . ?
N4 C26 H26 116.2 . . ?
C2 C26 H26 116.2 . . ?
N17 C27 C28 177(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C20 C21A H21A 109.5 . . ?
C20 C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
C20 C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C20 C21B H21D 109.5 . . ?
C20 C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
C20 C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
N1 Co1 N2 96.1(2) . . ?
N1 Co1 O1 92.9(2) . . ?
N2 Co1 O1 171.0(2) . . ?
N1 Co1 N5 89.6(2) . . ?
N2 Co1 N5 88.0(2) . . ?
O1 Co1 N5 92.7(2) . . ?
N1 Co1 O2 171.4(2) . . ?
N2 Co1 O2 92.41(19) . . ?
O1 Co1 O2 78.67(17) . . ?
N5 Co1 O2 89.5(2) . . ?
N1 Co1 N8 89.8(3) . . ?
N2 Co1 N8 91.2(2) . . ?
O1 Co1 N8 88.2(2) . . ?
N5 Co1 N8 178.9(3) . . ?
O2 Co1 N8 91.2(2) . . ?
N3 Co2 N4 96.4(2) . . ?
N3 Co2 N11 90.1(2) . . ?
N4 Co2 N11 87.9(2) . . ?
N3 Co2 O2 92.7(2) . . ?
N4 Co2 O2 170.8(2) . . ?
N11 Co2 O2 93.5(2) . . ?
N3 Co2 O1 171.1(2) . . ?
N4 Co2 O1 92.4(2) . . ?
N11 Co2 O1 90.9(2) . . ?
O2 Co2 O1 78.40(17) . . ?
N3 Co2 N14 90.7(2) . . ?
N4 Co2 N14 88.3(3) . . ?
N11 Co2 N14 176.1(3) . . ?
O2 Co2 N14 90.3(2) . . ?
O1 Co2 N14 88.8(2) . . ?
C9 N1 C10 116.8(6) . . ?
C9 N1 Co1 121.4(5) . . ?
C10 N1 Co1 121.8(5) . . ?
C13 N2 C12 116.2(6) . . ?
C13 N2 Co1 121.9(5) . . ?
C12 N2 Co1 121.8(4) . . ?
C22 N3 C23 116.8(6) . . ?
C22 N3 Co2 122.4(4) . . ?
C23 N3 Co2 120.7(4) . . ?
C26 N4 C25 116.9(6) . . ?
C26 N4 Co2 121.3(5) . . ?
C25 N4 Co2 121.8(5) . . ?
N6 N5 Co1 118.9(5) . . ?
N7 N6 N5 174.8(8) . . ?
N9 N8 Co1 127.0(6) . . ?
N8 N9 N10 177.1(10) . . ?
N12 N11 Co2 121.4(4) . . ?
N13 N12 N11 175.9(7) . . ?
N15 N14 Co2 119.6(6) . . ?
N14 N15 N16 175.4(11) . . ?
C1 O1 Co1 123.6(4) . . ?
C1 O1 Co2 123.9(4) . . ?
Co1 O1 Co2 101.36(18) . . ?
C19 O2 Co2 122.4(4) . . ?
C19 O2 Co1 123.5(4) . . ?
Co2 O2 Co1 101.57(18) . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        25.34
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         1.123
_refine_diff_density_min         -0.851
_refine_diff_density_rms         0.123
_database_code_depnum_ccdc_archive 'CCDC 1006255'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_added_by_encifer


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H76 Co4 N26 O8'
_chemical_formula_weight         1477.15

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                   13.058(6)
_cell_length_b                   20.926(10)
_cell_length_c                   25.250(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.881(6)
_cell_angle_gamma                90.00
_cell_volume                     6816(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9733
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      24.10

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3064
_exptl_absorpt_coefficient_mu    1.027
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8056
_exptl_absorpt_correction_T_max  0.8367
_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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            46160
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_av_unetI/netI     0.0636
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.27
_diffrn_reflns_theta_max         25.00
_reflns_number_total             11967
_reflns_number_gt                7624
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.0700P)²+27.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11967
_refine_ls_number_parameters     859
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1246
_refine_ls_R_factor_gt           0.0837
_refine_ls_wR_factor_ref         0.2162
_refine_ls_wR_factor_gt          0.1968
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_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
C1 C 0.3605(6) 0.5155(4) 0.1897(2) 0.0596(18) Uani 1 1 d . . .
C2 C 0.4063(6) 0.5727(4) 0.1764(3) 0.0602(18) Uani 1 1 d . . .
C3 C 0.4972(6) 0.5941(4) 0.2070(3) 0.078(2) Uani 1 1 d . . .
H3 H 0.5253 0.6327 0.1980 0.093 Uiso 1 1 calc R . .
C4 C 0.5477(7) 0.5607(5) 0.2503(3) 0.089(3) Uani 1 1 d . . .
C5 C 0.5000(7) 0.5063(5) 0.2637(3) 0.088(3) Uani 1 1 d . . .
H5 H 0.5309 0.4838 0.2937 0.105 Uiso 1 1 calc R . .
C6 C 0.4076(6) 0.4821(4) 0.2351(3) 0.071(2) Uani 1 1 d . . .
C7 C 0.6472(8) 0.5849(6) 0.2828(4) 0.128(4) Uani 1 1 d . . .
H7A H 0.7044 0.5748 0.2645 0.193 Uiso 1 1 calc R . .
H7B H 0.6573 0.5650 0.3174 0.193 Uiso 1 1 calc R . .
H7C H 0.6430 0.6304 0.2869 0.193 Uiso 1 1 calc R . .
C8 C 0.3652(7) 0.4254(5) 0.2563(3) 0.082(2) Uani 1 1 d . . .
H8 H 0.4014 0.4100 0.2884 0.099 Uiso 1 1 calc R . .
C9 C 0.2576(7) 0.3370(5) 0.2675(3) 0.089(3) Uani 1 1 d . . .
H9A H 0.3069 0.3336 0.3003 0.107 Uiso 1 1 calc R . .
H9B H 0.1896 0.3439 0.2775 0.107 Uiso 1 1 calc R . .
C10 C 0.2564(8) 0.2755(5) 0.2379(4) 0.093(3) Uani 1 1 d . . .
C11 C 0.2375(9) 0.2227(5) 0.2773(4) 0.126(4) Uani 1 1 d . . .
H11A H 0.2830 0.2287 0.3106 0.188 Uiso 1 1 calc R . .
H11B H 0.2509 0.1818 0.2625 0.188 Uiso 1 1 calc R . .
H11C H 0.1668 0.2244 0.2834 0.188 Uiso 1 1 calc R . .
C12 C 0.3606(9) 0.2640(6) 0.2182(5) 0.134(5) Uani 1 1 d . . .
H12A H 0.3747 0.2988 0.1957 0.200 Uiso 1 1 calc R . .
H12B H 0.3574 0.2248 0.1983 0.200 Uiso 1 1 calc R . .
H12C H 0.4148 0.2612 0.2485 0.200 Uiso 1 1 calc R . .
C13 C 0.1671(8) 0.2734(4) 0.1921(4) 0.094(3) Uani 1 1 d . . .
H13A H 0.1620 0.2303 0.1778 0.113 Uiso 1 1 calc R . .
H13B H 0.1037 0.2820 0.2064 0.113 Uiso 1 1 calc R . .
C14 C 0.1560(6) 0.2959(4) 0.1000(3) 0.075(2) Uani 1 1 d . . .
H14 H 0.1476 0.2518 0.0975 0.091 Uiso 1 1 calc R . .
C15 C 0.1479(6) 0.3297(3) 0.0500(3) 0.0634(18) Uani 1 1 d . . .
C16 C 0.1242(6) 0.2922(4) 0.0033(4) 0.072(2) Uani 1 1 d . . .
H16 H 0.1198 0.2482 0.0071 0.086 Uiso 1 1 calc R . .
C17 C 0.1072(6) 0.3174(4) -0.0482(3) 0.070(2) Uani 1 1 d . . .
C18 C 0.1183(5) 0.3826(4) -0.0518(3) 0.0647(19) Uani 1 1 d . . .
H18 H 0.1103 0.4008 -0.0858 0.078 Uiso 1 1 calc R . .
C19 C 0.1409(5) 0.4229(3) -0.0075(3) 0.0538(16) Uani 1 1 d . . .
C20 C 0.1544(5) 0.3970(3) 0.0445(3) 0.0556(17) Uani 1 1 d . . .
C21 C 0.0738(7) 0.2757(4) -0.0959(4) 0.093(3) Uani 1 1 d . . .
H21A H 0.0069 0.2578 -0.0936 0.139 Uiso 1 1 calc R . .
H21B H 0.1231 0.2418 -0.0967 0.139 Uiso 1 1 calc R . .
H21C H 0.0699 0.3006 -0.1281 0.139 Uiso 1 1 calc R . .
C22 C 0.1344(5) 0.4904(3) -0.0173(3) 0.0558(17) Uani 1 1 d . . .
H22 H 0.1094 0.5025 -0.0524 0.067 Uiso 1 1 calc R . .
C23 C 0.1287(5) 0.6002(3) -0.0038(3) 0.0606(18) Uani 1 1 d . . .
H23A H 0.0687 0.6137 0.0117 0.073 Uiso 1 1 calc R . .
H23B H 0.1083 0.5985 -0.0424 0.073 Uiso 1 1 calc R . .
C24 C 0.2126(5) 0.6497(3) 0.0090(3) 0.0609(18) Uani 1 1 d . . .
C25 C 0.3108(6) 0.6311(4) -0.0137(3) 0.080(2) Uani 1 1 d . . .
H25A H 0.3378 0.5918 0.0023 0.120 Uiso 1 1 calc R . .
H25B H 0.3619 0.6642 -0.0059 0.120 Uiso 1 1 calc R . .
H25C H 0.2943 0.6257 -0.0519 0.120 Uiso 1 1 calc R . .
C26 C 0.1687(7) 0.7131(4) -0.0164(3) 0.082(2) Uani 1 1 d . . .
H26A H 0.1546 0.7085 -0.0547 0.123 Uiso 1 1 calc R . .
H26B H 0.2185 0.7466 -0.0072 0.123 Uiso 1 1 calc R . .
H26C H 0.1057 0.7235 -0.0031 0.123 Uiso 1 1 calc R . .
C27 C 0.2350(6) 0.6605(3) 0.0690(3) 0.067(2) Uani 1 1 d . . .
H27A H 0.2831 0.6959 0.0763 0.081 Uiso 1 1 calc R . .
H27B H 0.1712 0.6725 0.0816 0.081 Uiso 1 1 calc R . .
C28 C 0.3580(6) 0.6151(4) 0.1354(3) 0.0620(19) Uani 1 1 d . . .
H28 H 0.3875 0.6555 0.1348 0.074 Uiso 1 1 calc R . .
C29 C 0.6449(5) 0.7353(3) 0.0824(2) 0.0490(15) Uani 1 1 d . . .
C30 C 0.6040(5) 0.6993(3) 0.0371(3) 0.0511(15) Uani 1 1 d . . .
C31 C 0.6018(6) 0.6327(3) 0.0402(3) 0.0595(18) Uani 1 1 d . . .
H31 H 0.5756 0.6098 0.0095 0.071 Uiso 1 1 calc R . .
C32 C 0.6365(6) 0.5996(3) 0.0864(3) 0.0626(19) Uani 1 1 d . . .
C33 C 0.6815(6) 0.6354(3) 0.1292(3) 0.0644(19) Uani 1 1 d . . .
H33 H 0.7105 0.6138 0.1601 0.077 Uiso 1 1 calc R . .
C34 C 0.6868(5) 0.7019(3) 0.1295(3) 0.0551(17) Uani 1 1 d . . .
C35 C 0.6317(7) 0.5279(3) 0.0892(4) 0.087(3) Uani 1 1 d . . .
H35A H 0.6015 0.5112 0.0549 0.130 Uiso 1 1 calc R . .
H35B H 0.5901 0.5155 0.1157 0.130 Uiso 1 1 calc R . .
H35C H 0.7005 0.5111 0.0989 0.130 Uiso 1 1 calc R . .
C36 C 0.7412(6) 0.7329(4) 0.1767(3) 0.0629(19) Uani 1 1 d . . .
H36 H 0.7725 0.7058 0.2036 0.075 Uiso 1 1 calc R . .
C37 C 0.8188(7) 0.8118(4) 0.2354(3) 0.075(2) Uani 1 1 d . . .
H37A H 0.8763 0.8363 0.2258 0.090 Uiso 1 1 calc R . .
H37B H 0.8472 0.7738 0.2542 0.090 Uiso 1 1 calc R . .
C38 C 0.7652(7) 0.8514(4) 0.2734(3) 0.073(2) Uani 1 1 d . . .
C39 C 0.8461(9) 0.8654(5) 0.3232(3) 0.126(4) Uani 1 1 d . . .
H39A H 0.8140 0.8888 0.3489 0.189 Uiso 1 1 calc R . .
H39B H 0.9016 0.8903 0.3129 0.189 Uiso 1 1 calc R . .
H39C H 0.8732 0.8258 0.3388 0.189 Uiso 1 1 calc R . .
C40 C 0.6746(9) 0.8153(5) 0.2894(4) 0.115(4) Uani 1 1 d . . .
H40A H 0.6193 0.8138 0.2595 0.172 Uiso 1 1 calc R . .
H40B H 0.6511 0.8366 0.3189 0.172 Uiso 1 1 calc R . .
H40C H 0.6959 0.7726 0.2997 0.172 Uiso 1 1 calc R . .
C41 C 0.7307(6) 0.9159(4) 0.2494(3) 0.069(2) Uani 1 1 d . . .
H41A H 0.7054 0.9414 0.2767 0.083 Uiso 1 1 calc R . .
H41B H 0.7905 0.9377 0.2395 0.083 Uiso 1 1 calc R . .
C42 C 0.5688(6) 0.9454(3) 0.2031(2) 0.0599(18) Uani 1 1 d . . .
H42 H 0.5643 0.9662 0.2352 0.072 Uiso 1 1 calc R . .
C43 C 0.4825(5) 0.9548(3) 0.1609(3) 0.0555(17) Uani 1 1 d . . .
C44 C 0.3976(6) 0.9891(3) 0.1736(3) 0.071(2) Uani 1 1 d . . .
H44 H 0.3979 1.0014 0.2090 0.085 Uiso 1 1 calc R . .
C45 C 0.3130(6) 1.0055(4) 0.1359(3) 0.071(2) Uani 1 1 d . . .
C46 C 0.3138(6) 0.9870(3) 0.0840(3) 0.0628(18) Uani 1 1 d . . .
H46 H 0.2583 0.9981 0.0580 0.075 Uiso 1 1 calc R . .
C47 C 0.3962(5) 0.9518(3) 0.0689(3) 0.0534(16) Uani 1 1 d . . .
C48 C 0.4807(5) 0.9341(3) 0.1074(2) 0.0478(15) Uani 1 1 d . . .
C49 C 0.2240(8) 1.0445(5) 0.1510(4) 0.111(4) Uani 1 1 d . . .
H49A H 0.2381 1.0550 0.1884 0.166 Uiso 1 1 calc R . .
H49B H 0.1611 1.0201 0.1439 0.166 Uiso 1 1 calc R . .
H49C H 0.2165 1.0831 0.1302 0.166 Uiso 1 1 calc R . .
C50 C 0.3946(5) 0.9410(3) 0.0113(3) 0.0541(16) Uani 1 1 d . . .
H50 H 0.3449 0.9633 -0.0119 0.065 Uiso 1 1 calc R . .
C51 C 0.4492(6) 0.9091(3) -0.0683(2) 0.0574(17) Uani 1 1 d . . .
H51A H 0.5115 0.9301 -0.0760 0.069 Uiso 1 1 calc R . .
H51B H 0.3905 0.9356 -0.0826 0.069 Uiso 1 1 calc R . .
C52 C 0.4389(6) 0.8451(3) -0.0969(2) 0.0599(18) Uani 1 1 d . . .
C53 C 0.3426(6) 0.8102(4) -0.0855(3) 0.084(2) Uani 1 1 d . . .
H53A H 0.3401 0.7685 -0.1014 0.126 Uiso 1 1 calc R . .
H53B H 0.2820 0.8339 -0.1003 0.126 Uiso 1 1 calc R . .
H53C H 0.3449 0.8062 -0.0474 0.126 Uiso 1 1 calc R . .
C54 C 0.4299(7) 0.8598(4) -0.1582(3) 0.081(2) Uani 1 1 d . . .
H54A H 0.4908 0.8822 -0.1650 0.122 Uiso 1 1 calc R . .
H54B H 0.3698 0.8857 -0.1694 0.122 Uiso 1 1 calc R . .
H54C H 0.4237 0.8204 -0.1780 0.122 Uiso 1 1 calc R . .
C55 C 0.5358(6) 0.8061(3) -0.0817(2) 0.0604(18) Uani 1 1 d . . .
H55A H 0.5309 0.7679 -0.1037 0.072 Uiso 1 1 calc R . .
H55B H 0.5948 0.8306 -0.0894 0.072 Uiso 1 1 calc R . .
C56 C 0.5728(5) 0.7284(3) -0.0148(3) 0.0574(17) Uani 1 1 d . . .
H56 H 0.5657 0.7009 -0.0440 0.069 Uiso 1 1 calc R . .
Co1 Co 0.19359(9) 0.41198(5) 0.16646(4) 0.0761(3) Uani 1 1 d . . .
Co2 Co 0.21895(7) 0.52108(4) 0.08845(4) 0.0565(3) Uani 1 1 d . . .
Co3 Co 0.68073(10) 0.86178(6) 0.14016(4) 0.0879(4) Uani 1 1 d . . .
Co4A Co 0.54880(8) 0.84841(5) 0.03110(4) 0.0441(3) Uani 0.90 1 d P . .
Co4B Co 0.5933(9) 0.8564(5) 0.0256(4) 0.0441(3) Uani 0.10 1 d P . .
N1 N 0.2853(6) 0.3940(3) 0.2370(3) 0.0807(19) Uani 1 1 d . . .
N2 N 0.1732(5) 0.3185(3) 0.1473(3) 0.0737(18) Uani 1 1 d . . .
N3 N 0.1582(4) 0.5358(3) 0.0156(2) 0.0550(14) Uani 1 1 d . . .
N4 N 0.2791(4) 0.6042(3) 0.0993(2) 0.0558(14) Uani 1 1 d . . .
N5 N 0.0585(7) 0.4277(4) 0.1898(3) 0.090(2) Uani 1 1 d . . .
N6 N -0.0191(9) 0.4459(5) 0.1667(3) 0.100(3) Uani 1 1 d . . .
N7 N -0.0988(9) 0.4656(7) 0.1471(4) 0.158(5) Uani 1 1 d . . .
N8 N 0.0934(5) 0.5518(3) 0.1098(3) 0.0734(18) Uani 1 1 d . . .
N9 N 0.0938(5) 0.5740(3) 0.1525(3) 0.0784(19) Uani 1 1 d . . .
N10 N 0.0888(9) 0.5952(5) 0.1943(4) 0.144(4) Uani 1 1 d . . .
N11 N 0.3474(5) 0.4899(3) 0.0632(3) 0.0708(17) Uani 1 1 d . . .
N12 N 0.3827(5) 0.4420(4) 0.0849(3) 0.0717(17) Uani 1 1 d . . .
N13 N 0.4133(6) 0.3937(4) 0.1055(3) 0.100(3) Uani 1 1 d . . .
N14 N 0.7522(5) 0.7925(3) 0.1866(2) 0.0627(15) Uani 1 1 d . . .
N15 N 0.6495(5) 0.9127(3) 0.2022(2) 0.0556(14) Uani 1 1 d . . .
N16 N 0.4541(4) 0.9043(2) -0.0104(2) 0.0499(13) Uani 1 1 d . . .
N17 N 0.5538(4) 0.7873(3) -0.02520(19) 0.0513(13) Uani 1 1 d . . .
N18 N 0.8106(8) 0.9075(5) 0.1269(3) 0.107(3) Uani 1 1 d . . .
N19 N 0.8015(10) 0.9562(7) 0.1084(5) 0.162(5) Uani 1 1 d . . .
N20 N 0.8014(14) 1.0100(8) 0.0877(8) 0.262(11) Uani 1 1 d . . .
N21 N 0.6595(5) 0.8996(3) 0.0081(2) 0.0634(15) Uani 1 1 d . . .
N22 N 0.7318(6) 0.8771(3) -0.0070(3) 0.0766(19) Uani 1 1 d . . .
N23 N 0.8030(8) 0.8594(5) -0.0221(6) 0.166(5) Uani 1 1 d . . .
N25 N 0.4415(7) 0.7907(3) 0.1006(4) 0.103(3) Uani 1 1 d . . .
N24A N 0.4335(5) 0.8002(3) 0.0524(2) 0.0460(15) Uani 0.80 1 d P . .
N26A N 0.4533(10) 0.7797(6) 0.1467(4) 0.079(3) Uani 0.60 1 d P . .
N24B N 0.363(2) 0.8127(12) 0.0729(9) 0.0460(15) Uani 0.20 1 d P . .
N26B N 0.5262(15) 0.8056(9) 0.1695(6) 0.079(3) Uani 0.40 1 d P . .
O1 O 0.2724(4) 0.4944(2) 0.16103(17) 0.0596(12) Uani 1 1 d . . .
O2 O 0.1694(3) 0.4345(2) 0.08740(17) 0.0553(11) Uani 1 1 d . . .
O3 O 0.6477(3) 0.79886(19) 0.08043(15) 0.0494(10) Uani 1 1 d . . .
O4 O 0.5598(3) 0.90249(19) 0.09351(15) 0.0472(10) Uani 1 1 d . . .
O5 O 0.0307(15) 0.8799(7) 0.1151(7) 0.351(12) Uani 1 1 d . . .
O6 O 0.8830(15) 0.5891(11) 0.2150(8) 0.361(11) Uani 1 1 d . . .
O7 O 0.017(2) 0.8547(12) 0.9081(11) 0.475(16) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.336(8) . ?
C1 C2 1.403(10) . ?
C1 C6 1.401(10) . ?
C2 C3 1.388(10) . ?
C2 C28 1.432(10) . ?
C3 C4 1.377(12) . ?
C3 H3 0.9300 . ?
C4 C5 1.365(12) . ?
C4 C7 1.512(12) . ?
C5 C6 1.402(11) . ?
C5 H5 0.9300 . ?
C6 C8 1.446(12) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 N1 1.266(10) . ?
C8 H8 0.9300 . ?
C9 C10 1.488(13) . ?
C9 N1 1.495(10) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C13 1.509(13) . ?
C10 C12 1.537(12) . ?
C10 C11 1.531(11) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 N2 1.486(9) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 N2 1.271(10) . ?
C14 C15 1.438(10) . ?
C14 H14 0.9300 . ?
C15 C16 1.411(10) . ?
C15 C20 1.419(10) . ?
C16 C17 1.387(11) . ?
C16 H16 0.9300 . ?
C17 C18 1.376(11) . ?
C17 C21 1.499(10) . ?
C18 C19 1.395(9) . ?
C18 H18 0.9300 . ?
C19 C20 1.406(9) . ?
C19 C22 1.435(9) . ?
C20 O2 1.327(8) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 N3 1.269(8) . ?
C22 H22 0.9300 . ?
C23 N3 1.465(8) . ?
C23 C24 1.506(9) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C27 1.515(10) . ?
C24 C25 1.535(10) . ?
C24 C26 1.544(10) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 N4 1.474(9) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 N4 1.285(8) . ?
C28 H28 0.9300 . ?
C29 O3 1.332(7) . ?
C29 C30 1.403(9) . ?
C29 C34 1.414(9) . ?
C30 C31 1.397(9) . ?
C30 C56 1.445(9) . ?
C31 C32 1.373(10) . ?
C31 H31 0.9300 . ?
C32 C33 1.370(10) . ?
C32 C35 1.505(10) . ?
C33 C34 1.393(9) . ?
C33 H33 0.9300 . ?
C34 C36 1.446(10) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 N14 1.275(9) . ?
C36 H36 0.9300 . ?
C37 N14 1.452(9) . ?
C37 C38 1.516(10) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C40 1.510(13) . ?
C38 C41 1.518(10) . ?
C38 C39 1.541(11) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 N15 1.470(8) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 N15 1.261(8) . ?
C42 C43 1.440(10) . ?
C42 H42 0.9300 . ?
C43 C44 1.399(10) . ?
C43 C48 1.416(8) . ?
C44 C45 1.385(11) . ?
C44 H44 0.9300 . ?
C45 C46 1.367(10) . ?
C45 C49 1.516(10) . ?
C46 C47 1.405(9) . ?
C46 H46 0.9300 . ?
C47 C48 1.403(9) . ?
C47 C50 1.469(9) . ?
C48 O4 1.319(7) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 N16 1.274(8) . ?
C50 H50 0.9300 . ?
C51 N16 1.458(8) . ?
C51 C52 1.516(9) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 C55 1.505(10) . ?
C52 C53 1.519(10) . ?
C52 C54 1.564(9) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 N17 1.462(8) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 N17 1.278(8) . ?
C56 H56 0.9300 . ?
Co1 N5 1.972(8) . ?
Co1 N2 2.023(7) . ?
Co1 N1 2.022(7) . ?
Co1 O1 2.024(5) . ?
Co1 O2 2.028(4) . ?
Co2 N4 1.911(6) . ?
Co2 N3 1.912(5) . ?
Co2 O2 1.923(4) . ?
Co2 N8 1.915(7) . ?
Co2 O1 1.939(4) . ?
Co2 N11 1.994(6) . ?
Co3 N15 1.987(5) . ?
Co3 O3 1.998(4) . ?
Co3 N14 2.002(6) . ?
Co3 O4 2.008(4) . ?
Co3 N18 2.020(10) . ?
Co3 Co4B 2.944(11) . ?
Co4A Co4B 0.641(10) . ?
Co4A N16 1.895(5) . ?
Co4A N17 1.920(5) . ?
Co4A O4 1.927(4) . ?
Co4A O3 1.949(4) . ?
Co4A N21 1.959(6) . ?
Co4A N24A 1.956(6) . ?
Co4B N21 1.370(12) . ?
Co4B O3 1.890(12) . ?
Co4B N17 1.948(12) . ?
Co4B O4 2.073(12) . ?
Co4B N16 2.150(13) . ?
N5 N6 1.153(11) . ?
N6 N7 1.158(12) . ?
N8 N9 1.174(9) . ?
N9 N10 1.154(10) . ?
N11 N12 1.199(9) . ?
N12 N13 1.178(9) . ?
N18 N19 1.120(14) . ?
N19 N20 1.240(19) . ?
N21 N22 1.171(9) . ?
N22 N23 1.120(10) . ?
N25 N26A 1.173(13) . ?
N25 N24A 1.220(11) . ?
N25 N24B 1.24(3) . ?
N24A N24B 1.15(3) . ?
N26A N26B 1.167(19) . ?

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 C1 C2 121.0(6) . . ?
O1 C1 C6 120.7(7) . . ?
C2 C1 C6 118.2(7) . . ?
C3 C2 C1 120.1(7) . . ?
C3 C2 C28 116.6(7) . . ?
C1 C2 C28 123.0(7) . . ?
C4 C3 C2 122.9(8) . . ?
C4 C3 H3 118.6 . . ?
C2 C3 H3 118.6 . . ?
C5 C4 C3 116.1(8) . . ?
C5 C4 C7 122.2(9) . . ?
C3 C4 C7 121.7(9) . . ?
C4 C5 C6 124.3(8) . . ?
C4 C5 H5 117.8 . . ?
C6 C5 H5 117.8 . . ?
C1 C6 C5 118.4(8) . . ?
C1 C6 C8 124.6(8) . . ?
C5 C6 C8 117.0(8) . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 C6 128.5(8) . . ?
N1 C8 H8 115.7 . . ?
C6 C8 H8 115.7 . . ?
C10 C9 N1 114.6(7) . . ?
C10 C9 H9A 108.6 . . ?
N1 C9 H9A 108.6 . . ?
C10 C9 H9B 108.6 . . ?
N1 C9 H9B 108.6 . . ?
H9A C9 H9B 107.6 . . ?
C9 C10 C13 110.9(8) . . ?
C9 C10 C12 110.8(9) . . ?
C13 C10 C12 111.5(8) . . ?
C9 C10 C11 106.8(8) . . ?
C13 C10 C11 107.1(9) . . ?
C12 C10 C11 109.6(8) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 C10 116.1(7) . . ?
N2 C13 H13A 108.3 . . ?
C10 C13 H13A 108.3 . . ?
N2 C13 H13B 108.3 . . ?
C10 C13 H13B 108.3 . . ?
H13A C13 H13B 107.4 . . ?
N2 C14 C15 128.3(8) . . ?
N2 C14 H14 115.9 . . ?
C15 C14 H14 115.9 . . ?
C16 C15 C20 118.6(7) . . ?
C16 C15 C14 115.9(7) . . ?
C20 C15 C14 125.3(7) . . ?
C17 C16 C15 123.6(7) . . ?
C17 C16 H16 118.2 . . ?
C15 C16 H16 118.2 . . ?
C18 C17 C16 115.9(7) . . ?
C18 C17 C21 123.0(8) . . ?
C16 C17 C21 121.0(8) . . ?
C17 C18 C19 123.8(7) . . ?
C17 C18 H18 118.1 . . ?
C19 C18 H18 118.1 . . ?
C18 C19 C20 119.8(7) . . ?
C18 C19 C22 117.2(6) . . ?
C20 C19 C22 122.3(6) . . ?
O2 C20 C19 121.2(6) . . ?
O2 C20 C15 120.6(6) . . ?
C19 C20 C15 118.2(7) . . ?
C17 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C17 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N3 C22 C19 128.5(6) . . ?
N3 C22 H22 115.7 . . ?
C19 C22 H22 115.7 . . ?
N3 C23 C24 114.5(6) . . ?
N3 C23 H23A 108.6 . . ?
C24 C23 H23A 108.6 . . ?
N3 C23 H23B 108.6 . . ?
C24 C23 H23B 108.6 . . ?
H23A C23 H23B 107.6 . . ?
C23 C24 C27 109.9(5) . . ?
C23 C24 C25 111.6(6) . . ?
C27 C24 C25 111.6(6) . . ?
C23 C24 C26 106.9(6) . . ?
C27 C24 C26 106.8(6) . . ?
C25 C24 C26 109.9(6) . . ?
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 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 . . ?
N4 C27 C24 113.6(6) . . ?
N4 C27 H27A 108.9 . . ?
C24 C27 H27A 108.9 . . ?
N4 C27 H27B 108.9 . . ?
C24 C27 H27B 108.9 . . ?
H27A C27 H27B 107.7 . . ?
N4 C28 C2 128.1(7) . . ?
N4 C28 H28 115.9 . . ?
C2 C28 H28 115.9 . . ?
O3 C29 C30 120.9(6) . . ?
O3 C29 C34 121.1(6) . . ?
C30 C29 C34 117.9(6) . . ?
C31 C30 C29 119.9(6) . . ?
C31 C30 C56 117.6(6) . . ?
C29 C30 C56 122.2(6) . . ?
C32 C31 C30 122.9(7) . . ?
C32 C31 H31 118.6 . . ?
C30 C31 H31 118.6 . . ?
C31 C32 C33 116.1(6) . . ?
C31 C32 C35 122.2(7) . . ?
C33 C32 C35 121.5(7) . . ?
C32 C33 C34 124.3(7) . . ?
C32 C33 H33 117.8 . . ?
C34 C33 H33 117.8 . . ?
C33 C34 C29 118.5(7) . . ?
C33 C34 C36 118.1(6) . . ?
C29 C34 C36 123.2(6) . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N14 C36 C34 128.8(6) . . ?
N14 C36 H36 115.6 . . ?
C34 C36 H36 115.6 . . ?
N14 C37 C38 114.5(7) . . ?
N14 C37 H37A 108.6 . . ?
C38 C37 H37A 108.6 . . ?
N14 C37 H37B 108.6 . . ?
C38 C37 H37B 108.6 . . ?
H37A C37 H37B 107.6 . . ?
C40 C38 C41 110.8(7) . . ?
C40 C38 C37 110.6(7) . . ?
C41 C38 C37 111.8(6) . . ?
C40 C38 C39 110.1(8) . . ?
C41 C38 C39 106.3(7) . . ?
C37 C38 C39 107.1(7) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N15 C41 C38 114.5(6) . . ?
N15 C41 H41A 108.6 . . ?
C38 C41 H41A 108.6 . . ?
N15 C41 H41B 108.6 . . ?
C38 C41 H41B 108.6 . . ?
H41A C41 H41B 107.6 . . ?
N15 C42 C43 128.4(6) . . ?
N15 C42 H42 115.8 . . ?
C43 C42 H42 115.8 . . ?
C44 C43 C48 118.6(6) . . ?
C44 C43 C42 117.2(6) . . ?
C48 C43 C42 124.1(6) . . ?
C45 C44 C43 123.0(7) . . ?
C45 C44 H44 118.5 . . ?
C43 C44 H44 118.5 . . ?
C46 C45 C44 117.7(7) . . ?
C46 C45 C49 120.8(8) . . ?
C44 C45 C49 121.4(7) . . ?
C45 C46 C47 122.0(7) . . ?
C45 C46 H46 119.0 . . ?
C47 C46 H46 119.0 . . ?
C46 C47 C48 120.2(6) . . ?
C46 C47 C50 117.2(6) . . ?
C48 C47 C50 122.3(6) . . ?
O4 C48 C47 120.9(5) . . ?
O4 C48 C43 120.6(6) . . ?
C47 C48 C43 118.4(6) . . ?
C45 C49 H49A 109.5 . . ?
C45 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C45 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N16 C50 C47 127.0(6) . . ?
N16 C50 H50 116.5 . . ?
C47 C50 H50 116.5 . . ?
N16 C51 C52 113.8(5) . . ?
N16 C51 H51A 108.8 . . ?
C52 C51 H51A 108.8 . . ?
N16 C51 H51B 108.8 . . ?
C52 C51 H51B 108.8 . . ?
H51A C51 H51B 107.7 . . ?
C55 C52 C51 110.4(6) . . ?
C55 C52 C53 112.2(6) . . ?
C51 C52 C53 110.4(6) . . ?
C55 C52 C54 106.9(6) . . ?
C51 C52 C54 106.6(6) . . ?
C53 C52 C54 110.2(6) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N17 C55 C52 113.4(5) . . ?
N17 C55 H55A 108.9 . . ?
C52 C55 H55A 108.9 . . ?
N17 C55 H55B 108.9 . . ?
C52 C55 H55B 108.9 . . ?
H55A C55 H55B 107.7 . . ?
N17 C56 C30 127.7(6) . . ?
N17 C56 H56 116.1 . . ?
C30 C56 H56 116.1 . . ?
N5 Co1 N2 98.2(3) . . ?
N5 Co1 N1 101.7(3) . . ?
N2 Co1 N1 94.0(3) . . ?
N5 Co1 O1 111.4(3) . . ?
N2 Co1 O1 149.0(2) . . ?
N1 Co1 O1 88.9(3) . . ?
N5 Co1 O2 104.2(3) . . ?
N2 Co1 O2 89.6(2) . . ?
N1 Co1 O2 153.0(2) . . ?
O1 Co1 O2 74.88(18) . . ?
N4 Co2 N3 95.3(2) . . ?
N4 Co2 O2 171.8(2) . . ?
N3 Co2 O2 92.9(2) . . ?
N4 Co2 N8 90.3(3) . . ?
N3 Co2 N8 88.3(3) . . ?
O2 Co2 N8 91.1(2) . . ?
N4 Co2 O1 92.6(2) . . ?
N3 Co2 O1 172.1(2) . . ?
O2 Co2 O1 79.24(19) . . ?
N8 Co2 O1 91.7(2) . . ?
N4 Co2 N11 89.8(3) . . ?
N3 Co2 N11 89.4(3) . . ?
O2 Co2 N11 89.1(2) . . ?
N8 Co2 N11 177.7(3) . . ?
O1 Co2 N11 90.6(2) . . ?
N15 Co3 O3 154.3(2) . . ?
N15 Co3 N14 93.5(2) . . ?
O3 Co3 N14 89.5(2) . . ?
N15 Co3 O4 89.8(2) . . ?
O3 Co3 O4 77.18(16) . . ?
N14 Co3 O4 154.7(2) . . ?
N15 Co3 N18 99.0(3) . . ?
O3 Co3 N18 106.0(3) . . ?
N14 Co3 N18 96.5(3) . . ?
O4 Co3 N18 107.8(3) . . ?
N15 Co3 Co4B 134.4(3) . . ?
O3 Co3 Co4B 39.4(2) . . ?
N14 Co3 Co4B 128.5(3) . . ?
O4 Co3 Co4B 44.7(2) . . ?
N18 Co3 Co4B 93.6(3) . . ?
Co4B Co4A N16 104.7(11) . . ?
Co4B Co4A N17 82.9(11) . . ?
N16 Co4A N17 95.5(2) . . ?
Co4B Co4A O4 94.0(11) . . ?
N16 Co4A O4 92.8(2) . . ?
N17 Co4A O4 171.6(2) . . ?
Co4B Co4A O3 75.2(11) . . ?
N16 Co4A O3 173.1(2) . . ?
N17 Co4A O3 91.4(2) . . ?
O4 Co4A O3 80.29(17) . . ?
Co4B Co4A N21 19.3(11) . . ?
N16 Co4A N21 86.9(2) . . ?
N17 Co4A N21 91.9(2) . . ?
O4 Co4A N21 87.5(2) . . ?
O3 Co4A N21 92.0(2) . . ?
Co4B Co4A N24A 163.3(11) . . ?
N16 Co4A N24A 90.4(3) . . ?
N17 Co4A N24A 88.6(2) . . ?
O4 Co4A N24A 92.4(2) . . ?
O3 Co4A N24A 90.6(2) . . ?
N21 Co4A N24A 177.3(3) . . ?
Co4A Co4B N21 151.8(15) . . ?
Co4A Co4B O3 85.6(11) . . ?
N21 Co4B O3 118.2(8) . . ?
Co4A Co4B N17 78.0(11) . . ?
N21 Co4B N17 113.2(7) . . ?
O3 Co4B N17 92.3(5) . . ?
Co4A Co4B O4 68.1(10) . . ?
N21 Co4B O4 100.6(7) . . ?
O3 Co4B O4 78.1(4) . . ?
N17 Co4B O4 145.3(6) . . ?
Co4A Co4B N16 58.5(10) . . ?
N21 Co4B N16 95.2(7) . . ?
O3 Co4B N16 143.5(6) . . ?
N17 Co4B N16 87.0(5) . . ?
O4 Co4B N16 82.0(4) . . ?
Co4A Co4B Co3 91.3(11) . . ?
N21 Co4B Co3 97.1(6) . . ?
O3 Co4B Co3 42.2(3) . . ?
N17 Co4B Co3 134.3(5) . . ?
O4 Co4B Co3 43.0(2) . . ?
N16 Co4B Co3 124.9(5) . . ?
C8 N1 C9 117.8(7) . . ?
C8 N1 Co1 125.7(6) . . ?
C9 N1 Co1 116.4(6) . . ?
C14 N2 C13 117.2(7) . . ?
C14 N2 Co1 125.6(5) . . ?
C13 N2 Co1 116.9(6) . . ?
C22 N3 C23 116.4(6) . . ?
C22 N3 Co2 122.2(5) . . ?
C23 N3 Co2 121.3(5) . . ?
C28 N4 C27 115.7(6) . . ?
C28 N4 Co2 122.0(5) . . ?
C27 N4 Co2 122.3(5) . . ?
N6 N5 Co1 131.3(7) . . ?
N5 N6 N7 175.0(12) . . ?
N9 N8 Co2 120.6(6) . . ?
N10 N9 N8 176.5(9) . . ?
N12 N11 Co2 114.2(5) . . ?
N13 N12 N11 177.0(9) . . ?
C36 N14 C37 118.2(6) . . ?
C36 N14 Co3 124.5(5) . . ?
C37 N14 Co3 117.4(5) . . ?
C42 N15 C41 117.4(6) . . ?
C42 N15 Co3 125.4(5) . . ?
C41 N15 Co3 117.0(5) . . ?
C50 N16 C51 117.0(5) . . ?
C50 N16 Co4A 121.6(4) . . ?
C51 N16 Co4A 121.4(4) . . ?
C50 N16 Co4B 129.1(5) . . ?
C51 N16 Co4B 111.0(5) . . ?
Co4A N16 Co4B 16.7(3) . . ?
C56 N17 C55 117.2(5) . . ?
C56 N17 Co4A 121.2(4) . . ?
C55 N17 Co4A 121.6(4) . . ?
C56 N17 Co4B 123.9(6) . . ?
C55 N17 Co4B 115.4(5) . . ?
Co4A N17 Co4B 19.0(3) . . ?
N19 N18 Co3 117.5(11) . . ?
N18 N19 N20 174(2) . . ?
N22 N21 Co4B 114.8(7) . . ?
N22 N21 Co4A 123.0(5) . . ?
Co4B N21 Co4A 8.9(5) . . ?
N23 N22 N21 175.4(9) . . ?
N26A N25 N24A 176.8(11) . . ?
N26A N25 N24B 127.1(15) . . ?
N24A N25 N24B 56.0(12) . . ?
N24B N24A N25 62.8(13) . . ?
N24B N24A Co4A 135.0(13) . . ?
N25 N24A Co4A 114.0(6) . . ?
N26B N26A N25 111.7(14) . . ?
N24A N24B N25 61.3(16) . . ?
C1 O1 Co2 124.8(4) . . ?
C1 O1 Co1 130.4(4) . . ?
Co2 O1 Co1 101.3(2) . . ?
C20 O2 Co2 125.1(4) . . ?
C20 O2 Co1 130.4(4) . . ?
Co2 O2 Co1 101.8(2) . . ?
C29 O3 Co4B 130.9(5) . . ?
C29 O3 Co4A 122.5(4) . . ?
Co4B O3 Co4A 19.1(3) . . ?
C29 O3 Co3 129.3(4) . . ?
Co4B O3 Co3 98.4(4) . . ?
Co4A O3 Co3 100.16(18) . . ?
C48 O4 Co4A 123.3(4) . . ?
C48 O4 Co3 129.4(4) . . ?
Co4A O4 Co3 100.56(19) . . ?
C48 O4 Co4B 136.6(5) . . ?
Co4A O4 Co4B 18.0(3) . . ?
Co3 O4 Co4B 92.4(4) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.579
_refine_diff_density_min         -1.374
_refine_diff_density_rms         0.093

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed 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 0.000 0.000 0.000 118 21 ' '
2 0.500 0.500 0.500 118 21 ' '
_platon_squeeze_details          
;
;

_database_code_depnum_ccdc_archive 'CCDC 1006256'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_6

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H40 Co2 N13 O3'
_chemical_formula_weight         748.61

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                   13.5457(10)
_cell_length_b                   20.5805(16)
_cell_length_c                   25.681(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.222(3)
_cell_angle_gamma                90.00
_cell_volume                     7022.4(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9870
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      23.82

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3112
_exptl_absorpt_coefficient_mu    0.996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8411
_exptl_absorpt_correction_T_max  0.8732
_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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            77903
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.28
_diffrn_reflns_theta_max         25.11
_reflns_number_total             12487
_reflns_number_gt                8808
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.1600P)²+0.0500P] 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     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12487
_refine_ls_number_parameters     874
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0892
_refine_ls_R_factor_gt           0.0580
_refine_ls_wR_factor_ref         0.2270
_refine_ls_wR_factor_gt          0.1852
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.061
_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
C1 C 0.3498(3) 0.5132(2) 0.18695(17) 0.0498(11) Uani 1 1 d . . .
C2 C 0.3956(3) 0.5704(2) 0.17207(18) 0.0532(11) Uani 1 1 d . . .
C3 C 0.4849(4) 0.5920(3) 0.2031(2) 0.0667(14) Uani 1 1 d . . .
H3 H 0.5131 0.6301 0.1930 0.080 Uiso 1 1 calc R . .
C4 C 0.5333(4) 0.5613(3) 0.2471(2) 0.0713(15) Uani 1 1 d . . .
C5 C 0.4885(4) 0.5061(3) 0.2616(2) 0.0694(15) Uani 1 1 d . . .
H5 H 0.5197 0.4846 0.2922 0.083 Uiso 1 1 calc R . .
C6 C 0.3993(4) 0.4805(2) 0.23308(19) 0.0569(12) Uani 1 1 d . . .
C7 C 0.6255(5) 0.5911(4) 0.2828(3) 0.103(2) Uani 1 1 d . . .
H7A H 0.6634 0.5574 0.3043 0.123 Uiso 1 1 calc R . .
H7B H 0.6687 0.6106 0.2611 0.123 Uiso 1 1 calc R . .
C8 C 0.5948(8) 0.6412(6) 0.3177(5) 0.190(4) Uani 1 1 d . . .
H8A H 0.5512 0.6720 0.2966 0.284 Uiso 1 1 calc R . .
H8B H 0.6535 0.6631 0.3367 0.284 Uiso 1 1 calc R . .
H8C H 0.5598 0.6209 0.3425 0.284 Uiso 1 1 calc R . .
C9 C 0.3593(4) 0.4231(3) 0.2551(2) 0.0671(14) Uani 1 1 d . . .
H9 H 0.3993 0.4057 0.2854 0.080 Uiso 1 1 calc R . .
C10 C 0.2515(5) 0.3401(3) 0.2706(2) 0.0746(16) Uani 1 1 d . . .
H10A H 0.1883 0.3496 0.2815 0.089 Uiso 1 1 calc R . .
H10B H 0.3033 0.3371 0.3024 0.089 Uiso 1 1 calc R . .
C11 C 0.2425(4) 0.2747(3) 0.2421(2) 0.0696(14) Uani 1 1 d . . .
C12 C 0.2236(6) 0.2243(3) 0.2830(3) 0.092(2) Uani 1 1 d . . .
H12A H 0.2772 0.2260 0.3135 0.137 Uiso 1 1 calc R . .
H12B H 0.2207 0.1817 0.2676 0.137 Uiso 1 1 calc R . .
H12C H 0.1609 0.2337 0.2936 0.137 Uiso 1 1 calc R . .
C13 C 0.3388(5) 0.2592(4) 0.2215(3) 0.100(2) Uani 1 1 d . . .
H13A H 0.3473 0.2904 0.1950 0.150 Uiso 1 1 calc R . .
H13B H 0.3337 0.2164 0.2063 0.150 Uiso 1 1 calc R . .
H13C H 0.3956 0.2610 0.2504 0.150 Uiso 1 1 calc R . .
C14 C 0.1513(4) 0.2736(3) 0.1967(2) 0.0721(15) Uani 1 1 d . . .
H14A H 0.1411 0.2293 0.1839 0.086 Uiso 1 1 calc R . .
H14B H 0.0925 0.2860 0.2108 0.086 Uiso 1 1 calc R . .
C15 C 0.1404(4) 0.2897(3) 0.1055(2) 0.0655(13) Uani 1 1 d . . .
H15 H 0.1303 0.2450 0.1046 0.079 Uiso 1 1 calc R . .
C16 C 0.1354(3) 0.3207(2) 0.05499(19) 0.0553(11) Uani 1 1 d . . .
C17 C 0.1160(4) 0.2798(3) 0.0105(2) 0.0648(13) Uani 1 1 d . . .
H17 H 0.1110 0.2354 0.0165 0.078 Uiso 1 1 calc R . .
C18 C 0.1040(4) 0.3003(3) -0.0405(2) 0.0622(13) Uani 1 1 d . . .
C19 C 0.1116(3) 0.3666(3) -0.04804(19) 0.0598(13) Uani 1 1 d . . .
H19 H 0.1036 0.3824 -0.0825 0.072 Uiso 1 1 calc R . .
C20 C 0.1312(3) 0.4109(2) -0.00556(17) 0.0495(11) Uani 1 1 d . . .
C21 C 0.1422(3) 0.3880(2) 0.04664(17) 0.0482(10) Uani 1 1 d . . .
C22 C 0.0810(5) 0.2531(3) -0.0869(2) 0.0851(18) Uani 1 1 d D . .
H22A H 0.0823 0.2770 -0.1194 0.102 Uiso 1 1 calc R . .
H22B H 0.1345 0.2211 -0.0828 0.102 Uiso 1 1 calc R . .
C23 C -0.0143(7) 0.2192(5) -0.0930(5) 0.190(4) Uani 1 1 d D . .
H23A H -0.0253 0.2058 -0.0588 0.284 Uiso 1 1 calc R . .
H23B H -0.0131 0.1818 -0.1152 0.284 Uiso 1 1 calc R . .
H23C H -0.0677 0.2477 -0.1092 0.284 Uiso 1 1 calc R . .
C24 C 0.1264(3) 0.4789(2) -0.01885(18) 0.0518(11) Uani 1 1 d . . .
H24 H 0.1034 0.4890 -0.0545 0.062 Uiso 1 1 calc R . .
C25 C 0.1241(4) 0.5912(2) -0.0102(2) 0.0588(12) Uani 1 1 d . . .
H25A H 0.0653 0.6068 0.0023 0.071 Uiso 1 1 calc R . .
H25B H 0.1056 0.5869 -0.0485 0.071 Uiso 1 1 calc R . .
C26 C 0.2066(4) 0.6424(2) 0.00252(19) 0.0560(12) Uani 1 1 d . . .
C27 C 0.3028(4) 0.6219(3) -0.0149(2) 0.0680(14) Uani 1 1 d . . .
H27A H 0.3531 0.6550 -0.0052 0.102 Uiso 1 1 calc R . .
H27B H 0.2898 0.6160 -0.0527 0.102 Uiso 1 1 calc R . .
H27C H 0.3265 0.5818 0.0022 0.102 Uiso 1 1 calc R . .
C28 C 0.1643(5) 0.7059(3) -0.0252(2) 0.0758(16) Uani 1 1 d . . .
H28A H 0.2124 0.7402 -0.0156 0.114 Uiso 1 1 calc R . .
H28B H 0.1027 0.7171 -0.0142 0.114 Uiso 1 1 calc R . .
H28C H 0.1517 0.6998 -0.0630 0.114 Uiso 1 1 calc R . .
C29 C 0.2269(4) 0.6558(2) 0.06153(19) 0.0567(12) Uani 1 1 d . . .
H29A H 0.2728 0.6923 0.0689 0.068 Uiso 1 1 calc R . .
H29B H 0.1643 0.6683 0.0718 0.068 Uiso 1 1 calc R . .
C30 C 0.3468(4) 0.6118(2) 0.12959(18) 0.0540(11) Uani 1 1 d . . .
H30 H 0.3755 0.6526 0.1279 0.065 Uiso 1 1 calc R . .
C31 C 0.5233(4) 0.0666(2) 0.89723(19) 0.0554(12) Uani 1 1 d . . .
C32 C 0.6082(4) 0.0542(2) 0.9368(2) 0.0643(13) Uani 1 1 d . . .
C33 C 0.6918(5) 0.0245(3) 0.9224(3) 0.0763(16) Uani 1 1 d . . .
H33 H 0.7472 0.0154 0.9490 0.092 Uiso 1 1 calc R . .
C34 C 0.6965(5) 0.0084(3) 0.8724(3) 0.0850(19) Uani 1 1 d . . .
C35 C 0.6119(5) 0.0189(3) 0.8331(3) 0.0844(19) Uani 1 1 d . . .
H35 H 0.6136 0.0070 0.7983 0.101 Uiso 1 1 calc R . .
C36 C 0.5235(4) 0.0471(2) 0.8444(2) 0.0638(13) Uani 1 1 d . . .
C37 C 0.7912(7) -0.0230(4) 0.8576(4) 0.119(3) Uani 1 1 d . . .
H37A H 0.8163 0.0056 0.8331 0.142 Uiso 1 1 calc R . .
H37B H 0.8429 -0.0262 0.8894 0.142 Uiso 1 1 calc R . .
C38 C 0.7765(10) -0.0831(6) 0.8351(6) 0.217(7) Uani 1 1 d . . .
H38A H 0.8390 -0.1065 0.8414 0.326 Uiso 1 1 calc R . .
H38B H 0.7523 -0.0787 0.7976 0.326 Uiso 1 1 calc R . .
H38C H 0.7279 -0.1063 0.8505 0.326 Uiso 1 1 calc R . .
C39 C 0.4378(5) 0.0528(2) 0.8015(2) 0.0685(15) Uani 1 1 d . . .
H39 H 0.4452 0.0344 0.7694 0.082 Uiso 1 1 calc R . .
C40 C 0.2769(5) 0.0748(3) 0.7532(2) 0.0758(16) Uani 1 1 d . . .
H40A H 0.2202 0.0506 0.7611 0.091 Uiso 1 1 calc R . .
H40B H 0.3044 0.0502 0.7271 0.091 Uiso 1 1 calc R . .
C41 C 0.2390(5) 0.1389(3) 0.7290(2) 0.0778(17) Uani 1 1 d . . .
C42 C 0.3244(7) 0.1793(4) 0.7176(3) 0.107(2) Uani 1 1 d . . .
H42A H 0.3572 0.1568 0.6930 0.161 Uiso 1 1 calc R . .
H42B H 0.3718 0.1870 0.7500 0.161 Uiso 1 1 calc R . .
H42C H 0.2989 0.2201 0.7025 0.161 Uiso 1 1 calc R . .
C43 C 0.1647(7) 0.1246(4) 0.6775(2) 0.108(3) Uani 1 1 d . . .
H43A H 0.1321 0.1641 0.6638 0.163 Uiso 1 1 calc R . .
H43B H 0.1151 0.0941 0.6844 0.163 Uiso 1 1 calc R . .
H43C H 0.2000 0.1065 0.6519 0.163 Uiso 1 1 calc R . .
C44 C 0.1802(5) 0.1762(3) 0.7647(2) 0.0790(17) Uani 1 1 d . . .
H44A H 0.1493 0.2140 0.7457 0.095 Uiso 1 1 calc R . .
H44B H 0.1266 0.1486 0.7723 0.095 Uiso 1 1 calc R . .
C45 C 0.2512(4) 0.2582(3) 0.82343(19) 0.0643(13) Uani 1 1 d . . .
H45 H 0.2217 0.2850 0.7955 0.077 Uiso 1 1 calc R . .
C46 C 0.3020(4) 0.2909(2) 0.87172(19) 0.0560(12) Uani 1 1 d . . .
C47 C 0.3005(4) 0.3590(3) 0.8715(2) 0.0660(13) Uani 1 1 d . . .
H47 H 0.2725 0.3802 0.8402 0.079 Uiso 1 1 calc R . .
C48 C 0.3384(4) 0.3958(2) 0.9153(2) 0.0648(13) Uani 1 1 d . . .
C49 C 0.3762(4) 0.3631(2) 0.9616(2) 0.0640(13) Uani 1 1 d . . .
H49 H 0.4007 0.3869 0.9921 0.077 Uiso 1 1 calc R . .
C50 C 0.3790(4) 0.2960(2) 0.96427(19) 0.0530(11) Uani 1 1 d . . .
C51 C 0.3440(4) 0.2588(2) 0.91936(18) 0.0537(11) Uani 1 1 d . . .
C52 C 0.3355(4) 0.4689(3) 0.9136(3) 0.0818(18) Uani 1 1 d . . .
H52A H 0.2945 0.4826 0.8801 0.098 Uiso 1 1 calc R . .
H52B H 0.3034 0.4845 0.9419 0.098 Uiso 1 1 calc R . .
C53 C 0.4336(5) 0.4983(3) 0.9193(3) 0.097(2) Uani 1 1 d . . .
H53A H 0.4783 0.4790 0.9488 0.145 Uiso 1 1 calc R . .
H53B H 0.4283 0.5441 0.9253 0.145 Uiso 1 1 calc R . .
H53C H 0.4593 0.4915 0.8874 0.145 Uiso 1 1 calc R . .
C54 C 0.4121(4) 0.2665(3) 1.0164(2) 0.0625(13) Uani 1 1 d . . .
H54 H 0.4150 0.2940 1.0454 0.075 Uiso 1 1 calc R . .
C55 C 0.4592(5) 0.1891(3) 1.08249(19) 0.0717(15) Uani 1 1 d . . .
H55A H 0.4058 0.1608 1.0893 0.086 Uiso 1 1 calc R . .
H55B H 0.4591 0.2276 1.1042 0.086 Uiso 1 1 calc R . .
C56 C 0.5589(5) 0.1545(3) 1.0992(2) 0.0734(16) Uani 1 1 d . . .
C57 C 0.6459(5) 0.1960(3) 1.0873(2) 0.091(2) Uani 1 1 d . . .
H57A H 0.6341 0.2062 1.0501 0.137 Uiso 1 1 calc R . .
H57B H 0.7078 0.1724 1.0969 0.137 Uiso 1 1 calc R . .
H57C H 0.6502 0.2356 1.1075 0.137 Uiso 1 1 calc R . .
C58 C 0.5710(6) 0.1408(4) 1.1588(2) 0.096(2) Uani 1 1 d . . .
H58A H 0.5713 0.1812 1.1776 0.143 Uiso 1 1 calc R . .
H58B H 0.6333 0.1184 1.1711 0.143 Uiso 1 1 calc R . .
H58C H 0.5161 0.1144 1.1650 0.143 Uiso 1 1 calc R . .
C59 C 0.5537(5) 0.0892(2) 1.0704(2) 0.0674(14) Uani 1 1 d . . .
H59A H 0.6130 0.0640 1.0853 0.081 Uiso 1 1 calc R . .
H59B H 0.4953 0.0654 1.0768 0.081 Uiso 1 1 calc R . .
C60 C 0.6089(4) 0.0626(2) 0.9924(2) 0.0664(14) Uani 1 1 d . . .
H60 H 0.6602 0.0418 1.0157 0.080 Uiso 1 1 calc R . .
Co1 Co 0.18114(5) 0.41185(3) 0.16766(2) 0.0542(2) Uani 1 1 d . . .
Co2 Co 0.20915(4) 0.51570(3) 0.08583(2) 0.04306(19) Uani 1 1 d . . .
Co4 Co 0.44684(5) 0.14766(3) 0.97132(2) 0.0528(2) Uani 1 1 d . . .
Co3A Co 0.30890(7) 0.12334(4) 0.86485(3) 0.0506(2) Uani 0.80 1 d P . .
Co3B Co 0.3419(3) 0.14498(19) 0.85543(15) 0.0506(2) Uani 0.20 1 d P . .
N1 N 0.2760(3) 0.3938(2) 0.23793(16) 0.0626(11) Uani 1 1 d . . .
N2 N 0.1570(3) 0.3157(2) 0.15162(16) 0.0613(10) Uani 1 1 d . . .
N3 N 0.1501(3) 0.52724(18) 0.01241(14) 0.0475(9) Uani 1 1 d . . .
N4 N 0.2701(3) 0.59990(18) 0.09422(15) 0.0494(9) Uani 1 1 d . . .
N5 N 0.0567(4) 0.4329(3) 0.19278(18) 0.0751(13) Uani 1 1 d . . .
N6 N -0.0199(4) 0.4529(3) 0.16978(18) 0.0761(13) Uani 1 1 d . . .
N7 N -0.0973(4) 0.4743(4) 0.1500(2) 0.132(3) Uani 1 1 d . . .
N8 N 0.0880(3) 0.5515(2) 0.10461(15) 0.0542(9) Uani 1 1 d . . .
N9 N 0.0930(3) 0.5783(2) 0.1454(2) 0.0721(12) Uani 1 1 d . . .
N10 N 0.0920(5) 0.6059(4) 0.1840(3) 0.143(3) Uani 1 1 d . . .
N11 N 0.3287(3) 0.4783(2) 0.06478(15) 0.0517(9) Uani 1 1 d . . .
N12 N 0.3600(3) 0.4298(2) 0.08846(15) 0.0532(9) Uani 1 1 d . . .
N13 N 0.3917(4) 0.3830(2) 0.1105(2) 0.0759(13) Uani 1 1 d . . .
N14 N 0.3538(4) 0.0796(2) 0.80174(16) 0.0630(11) Uani 1 1 d . . .
N15 N 0.2427(4) 0.1974(2) 0.81507(16) 0.0673(12) Uani 1 1 d . . .
N16 N 0.4374(3) 0.20814(19) 1.02690(15) 0.0565(10) Uani 1 1 d . . .
N17 N 0.5474(3) 0.09530(19) 1.01324(16) 0.0572(10) Uani 1 1 d . . .
N18 N 0.1911(5) 0.0745(4) 0.8679(2) 0.104(2) Uani 1 1 d . . .
N19 N 0.1802(7) 0.0331(5) 0.8939(3) 0.143(3) Uani 1 1 d . . .
N20 N 0.1633(10) -0.0117(6) 0.9227(5) 0.234(7) Uani 1 1 d . . .
N21 N 0.3444(4) 0.0915(2) 0.99081(17) 0.0626(11) Uani 1 1 d . . .
N22 N 0.2746(4) 0.1126(2) 1.0052(2) 0.0744(13) Uani 1 1 d . . .
N23 N 0.2044(6) 0.1282(4) 1.0198(4) 0.136(3) Uani 1 1 d . . .
N24 N 0.5543(3) 0.2016(2) 0.95159(19) 0.0669(11) Uani 1 1 d . . .
N25 N 0.5470(4) 0.2143(2) 0.9053(2) 0.0798(14) Uani 1 1 d . . .
N26 N 0.5381(6) 0.2269(3) 0.8606(3) 0.119(2) Uani 1 1 d . . .
O1 O 0.2630(2) 0.49301(15) 0.15863(11) 0.0468(7) Uani 1 1 d . . .
O2 O 0.1545(2) 0.42939(14) 0.08697(11) 0.0463(7) Uani 1 1 d . . .
O3 O 0.4428(2) 0.09392(15) 0.90983(12) 0.0531(8) Uani 1 1 d . . .
O4 O 0.3471(2) 0.19381(14) 0.92173(12) 0.0529(7) Uani 1 1 d . . .
O5 O 0.8939(12) 0.5967(8) 0.2154(6) 0.333(8) Uani 1 1 d . . .
O6 O 0.961(3) 0.110(3) 0.0278(17) 0.83(3) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.324(5) . ?
C1 C6 1.414(7) . ?
C1 C2 1.417(7) . ?
C2 C3 1.386(7) . ?
C2 C30 1.438(7) . ?
C3 C4 1.348(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.373(8) . ?
C4 C7 1.527(8) . ?
C5 C6 1.389(7) . ?
C5 H5 0.9300 . ?
C6 C9 1.458(8) . ?
C7 C8 1.476(12) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 N1 1.279(7) . ?
C9 H9 0.9300 . ?
C10 N1 1.465(7) . ?
C10 C11 1.525(8) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C14 1.524(8) . ?
C11 C13 1.533(9) . ?
C11 C12 1.534(7) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 N2 1.460(6) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 N2 1.280(6) . ?
C15 C16 1.435(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.401(7) . ?
C16 C21 1.407(7) . ?
C17 C18 1.358(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.384(8) . ?
C18 C22 1.521(7) . ?
C19 C20 1.408(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.402(6) . ?
C20 C24 1.439(7) . ?
C21 O2 1.327(5) . ?
C22 C23 1.450(10) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 N3 1.279(6) . ?
C24 H24 0.9300 . ?
C25 N3 1.455(6) . ?
C25 C26 1.523(7) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C29 1.512(7) . ?
C26 C27 1.518(7) . ?
C26 C28 1.543(7) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 N4 1.477(6) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 N4 1.264(6) . ?
C30 H30 0.9300 . ?
C31 O3 1.321(6) . ?
C31 C32 1.403(7) . ?
C31 C36 1.415(7) . ?
C32 C33 1.399(8) . ?
C32 C60 1.435(8) . ?
C33 C34 1.338(9) . ?
C33 H33 0.9300 . ?
C34 C35 1.389(10) . ?
C34 C37 1.549(9) . ?
C35 C36 1.412(8) . ?
C35 H35 0.9300 . ?
C36 C39 1.442(8) . ?
C37 C38 1.362(13) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 N14 1.265(7) . ?
C39 H39 0.9300 . ?
C40 N14 1.464(7) . ?
C40 C41 1.504(8) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 C42 1.500(10) . ?
C41 C43 1.527(8) . ?
C41 C44 1.534(8) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 N15 1.468(6) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 N15 1.271(7) . ?
C45 C46 1.460(7) . ?
C45 H45 0.9300 . ?
C46 C47 1.401(7) . ?
C46 C51 1.410(6) . ?
C47 C48 1.368(8) . ?
C47 H47 0.9300 . ?
C48 C49 1.375(7) . ?
C48 C52 1.506(7) . ?
C49 C50 1.383(7) . ?
C49 H49 0.9300 . ?
C50 C51 1.388(6) . ?
C50 C54 1.458(7) . ?
C51 O4 1.339(6) . ?
C52 C53 1.442(8) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 N16 1.264(6) . ?
C54 H54 0.9300 . ?
C55 N16 1.454(6) . ?
C55 C56 1.513(8) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 C59 1.530(8) . ?
C56 C58 1.532(8) . ?
C56 C57 1.534(9) . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 N17 1.460(6) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C60 N17 1.267(7) . ?
C60 H60 0.9300 . ?
Co1 N5 1.967(5) . ?
Co1 N2 2.035(4) . ?
Co1 N1 2.036(4) . ?
Co1 O1 2.042(3) . ?
Co1 O2 2.065(3) . ?
Co2 N4 1.914(4) . ?
Co2 N3 1.914(4) . ?
Co2 O2 1.927(3) . ?
Co2 O1 1.927(3) . ?
Co2 N8 1.943(4) . ?
Co2 N11 1.962(4) . ?
Co4 N17 1.898(4) . ?
Co4 N16 1.917(4) . ?
Co4 O4 1.918(3) . ?
Co4 O3 1.920(3) . ?
Co4 N21 1.945(5) . ?
Co4 N24 1.973(5) . ?
Co3A Co3B 0.707(4) . ?
Co3A N18 1.900(7) . ?
Co3A O3 2.043(3) . ?
Co3A N14 2.048(4) . ?
Co3A O4 2.052(3) . ?
Co3A N15 2.078(4) . ?
Co3B N15 1.872(6) . ?
Co3B N14 1.956(5) . ?
Co3B O4 1.966(5) . ?
Co3B O3 2.044(5) . ?
N5 N6 1.164(6) . ?
N6 N7 1.160(7) . ?
N8 N9 1.174(6) . ?
N9 N10 1.146(7) . ?
N11 N12 1.203(6) . ?
N12 N13 1.156(6) . ?
N18 N19 1.110(10) . ?
N19 N20 1.232(13) . ?
N21 N22 1.164(7) . ?
N22 N23 1.133(8) . ?
N24 N25 1.202(7) . ?
N25 N26 1.160(8) . ?

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 C1 C6 122.4(4) . . ?
O1 C1 C2 120.1(4) . . ?
C6 C1 C2 117.5(4) . . ?
C3 C2 C1 119.3(5) . . ?
C3 C2 C30 117.8(5) . . ?
C1 C2 C30 122.4(4) . . ?
C4 C3 C2 124.0(6) . . ?
C4 C3 H3 118.0 . . ?
C2 C3 H3 118.0 . . ?
C3 C4 C5 116.5(5) . . ?
C3 C4 C7 121.5(6) . . ?
C5 C4 C7 121.5(5) . . ?
C4 C5 C6 123.8(5) . . ?
C4 C5 H5 118.1 . . ?
C6 C5 H5 118.1 . . ?
C5 C6 C1 118.8(5) . . ?
C5 C6 C9 117.0(5) . . ?
C1 C6 C9 124.0(4) . . ?
C8 C7 C4 110.6(6) . . ?
C8 C7 H7A 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 C6 128.1(5) . . ?
N1 C9 H9 115.9 . . ?
C6 C9 H9 115.9 . . ?
N1 C10 C11 113.4(5) . . ?
N1 C10 H10A 108.9 . . ?
C11 C10 H10A 108.9 . . ?
N1 C10 H10B 108.9 . . ?
C11 C10 H10B 108.9 . . ?
H10A C10 H10B 107.7 . . ?
C14 C11 C10 110.9(5) . . ?
C14 C11 C13 110.5(5) . . ?
C10 C11 C13 110.9(5) . . ?
C14 C11 C12 107.1(5) . . ?
C10 C11 C12 106.0(5) . . ?
C13 C11 C12 111.2(5) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N2 C14 C11 115.9(5) . . ?
N2 C14 H14A 108.3 . . ?
C11 C14 H14A 108.3 . . ?
N2 C14 H14B 108.3 . . ?
C11 C14 H14B 108.3 . . ?
H14A C14 H14B 107.4 . . ?
N2 C15 C16 128.3(5) . . ?
N2 C15 H15 115.9 . . ?
C16 C15 H15 115.9 . . ?
C17 C16 C21 118.3(5) . . ?
C17 C16 C15 116.0(5) . . ?
C21 C16 C15 125.6(4) . . ?
C18 C17 C16 124.6(5) . . ?
C18 C17 H17 117.7 . . ?
C16 C17 H17 117.7 . . ?
C17 C18 C19 116.3(5) . . ?
C17 C18 C22 121.7(5) . . ?
C19 C18 C22 122.0(5) . . ?
C18 C19 C20 122.6(5) . . ?
C18 C19 H19 118.7 . . ?
C20 C19 H19 118.7 . . ?
C21 C20 C19 119.4(4) . . ?
C21 C20 C24 123.1(4) . . ?
C19 C20 C24 117.0(4) . . ?
O2 C21 C20 120.2(4) . . ?
O2 C21 C16 121.0(4) . . ?
C20 C21 C16 118.7(4) . . ?
C23 C22 C18 115.7(6) . . ?
C23 C22 H22A 108.3 . . ?
C18 C22 H22A 108.3 . . ?
C23 C22 H22B 108.3 . . ?
C18 C22 H22B 108.3 . . ?
H22A C22 H22B 107.4 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N3 C24 C20 127.8(4) . . ?
N3 C24 H24 116.1 . . ?
C20 C24 H24 116.1 . . ?
N3 C25 C26 115.5(4) . . ?
N3 C25 H25A 108.4 . . ?
C26 C25 H25A 108.4 . . ?
N3 C25 H25B 108.4 . . ?
C26 C25 H25B 108.4 . . ?
H25A C25 H25B 107.5 . . ?
C29 C26 C27 110.3(4) . . ?
C29 C26 C25 108.9(4) . . ?
C27 C26 C25 112.4(4) . . ?
C29 C26 C28 106.6(4) . . ?
C27 C26 C28 111.2(4) . . ?
C25 C26 C28 107.2(4) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N4 C29 C26 113.7(4) . . ?
N4 C29 H29A 108.8 . . ?
C26 C29 H29A 108.8 . . ?
N4 C29 H29B 108.8 . . ?
C26 C29 H29B 108.8 . . ?
H29A C29 H29B 107.7 . . ?
N4 C30 C2 128.5(5) . . ?
N4 C30 H30 115.7 . . ?
C2 C30 H30 115.7 . . ?
O3 C31 C32 119.9(4) . . ?
O3 C31 C36 120.7(5) . . ?
C32 C31 C36 119.3(5) . . ?
C33 C32 C31 118.6(5) . . ?
C33 C32 C60 117.9(5) . . ?
C31 C32 C60 123.0(5) . . ?
C34 C33 C32 123.7(6) . . ?
C34 C33 H33 118.2 . . ?
C32 C33 H33 118.2 . . ?
C33 C34 C35 118.2(6) . . ?
C33 C34 C37 122.4(7) . . ?
C35 C34 C37 119.4(7) . . ?
C34 C35 C36 121.7(6) . . ?
C34 C35 H35 119.1 . . ?
C36 C35 H35 119.1 . . ?
C35 C36 C31 118.4(5) . . ?
C35 C36 C39 117.7(5) . . ?
C31 C36 C39 123.9(5) . . ?
C38 C37 C34 115.0(9) . . ?
C38 C37 H37A 108.5 . . ?
C34 C37 H37A 108.5 . . ?
C38 C37 H37B 108.5 . . ?
C34 C37 H37B 108.5 . . ?
H37A C37 H37B 107.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N14 C39 C36 128.5(5) . . ?
N14 C39 H39 115.8 . . ?
C36 C39 H39 115.8 . . ?
N14 C40 C41 115.0(5) . . ?
N14 C40 H40A 108.5 . . ?
C41 C40 H40A 108.5 . . ?
N14 C40 H40B 108.5 . . ?
C41 C40 H40B 108.5 . . ?
H40A C40 H40B 107.5 . . ?
C42 C41 C40 110.7(6) . . ?
C42 C41 C43 110.0(6) . . ?
C40 C41 C43 107.7(5) . . ?
C42 C41 C44 110.4(5) . . ?
C40 C41 C44 111.5(5) . . ?
C43 C41 C44 106.4(6) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N15 C44 C41 113.5(5) . . ?
N15 C44 H44A 108.9 . . ?
C41 C44 H44A 108.9 . . ?
N15 C44 H44B 108.9 . . ?
C41 C44 H44B 108.9 . . ?
H44A C44 H44B 107.7 . . ?
N15 C45 C46 127.6(5) . . ?
N15 C45 H45 116.2 . . ?
C46 C45 H45 116.2 . . ?
C47 C46 C51 118.4(5) . . ?
C47 C46 C45 117.0(4) . . ?
C51 C46 C45 124.4(4) . . ?
C48 C47 C46 123.2(5) . . ?
C48 C47 H47 118.4 . . ?
C46 C47 H47 118.4 . . ?
C47 C48 C49 117.2(5) . . ?
C47 C48 C52 121.7(5) . . ?
C49 C48 C52 121.1(5) . . ?
C48 C49 C50 122.3(5) . . ?
C48 C49 H49 118.9 . . ?
C50 C49 H49 118.9 . . ?
C49 C50 C51 120.5(5) . . ?
C49 C50 C54 117.5(4) . . ?
C51 C50 C54 121.9(4) . . ?
O4 C51 C50 120.7(4) . . ?
O4 C51 C46 120.8(4) . . ?
C50 C51 C46 118.5(4) . . ?
C53 C52 C48 113.5(5) . . ?
C53 C52 H52A 108.9 . . ?
C48 C52 H52A 108.9 . . ?
C53 C52 H52B 108.9 . . ?
C48 C52 H52B 108.9 . . ?
H52A C52 H52B 107.7 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N16 C54 C50 127.8(4) . . ?
N16 C54 H54 116.1 . . ?
C50 C54 H54 116.1 . . ?
N16 C55 C56 113.9(5) . . ?
N16 C55 H55A 108.8 . . ?
C56 C55 H55A 108.8 . . ?
N16 C55 H55B 108.8 . . ?
C56 C55 H55B 108.8 . . ?
H55A C55 H55B 107.7 . . ?
C55 C56 C59 108.7(4) . . ?
C55 C56 C58 106.6(5) . . ?
C59 C56 C58 107.9(5) . . ?
C55 C56 C57 111.1(5) . . ?
C59 C56 C57 111.0(5) . . ?
C58 C56 C57 111.3(5) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N17 C59 C56 113.5(4) . . ?
N17 C59 H59A 108.9 . . ?
C56 C59 H59A 108.9 . . ?
N17 C59 H59B 108.9 . . ?
C56 C59 H59B 108.9 . . ?
H59A C59 H59B 107.7 . . ?
N17 C60 C32 127.4(5) . . ?
N17 C60 H60 116.3 . . ?
C32 C60 H60 116.3 . . ?
N5 Co1 N2 99.6(2) . . ?
N5 Co1 N1 100.54(19) . . ?
N2 Co1 N1 92.93(17) . . ?
N5 Co1 O1 112.08(18) . . ?
N2 Co1 O1 147.32(15) . . ?
N1 Co1 O1 89.23(15) . . ?
N5 Co1 O2 107.30(16) . . ?
N2 Co1 O2 88.69(14) . . ?
N1 Co1 O2 151.44(16) . . ?
O1 Co1 O2 74.68(11) . . ?
N4 Co2 N3 94.99(16) . . ?
N4 Co2 O2 172.64(14) . . ?
N3 Co2 O2 92.36(14) . . ?
N4 Co2 O1 92.11(14) . . ?
N3 Co2 O1 172.85(14) . . ?
O2 Co2 O1 80.54(12) . . ?
N4 Co2 N8 89.74(17) . . ?
N3 Co2 N8 89.20(16) . . ?
O2 Co2 N8 90.02(16) . . ?
O1 Co2 N8 91.68(14) . . ?
N4 Co2 N11 91.43(16) . . ?
N3 Co2 N11 89.23(16) . . ?
O2 Co2 N11 89.02(15) . . ?
O1 Co2 N11 89.75(14) . . ?
N8 Co2 N11 178.12(17) . . ?
N17 Co4 N16 95.21(18) . . ?
N17 Co4 O4 172.91(16) . . ?
N16 Co4 O4 91.86(15) . . ?
N17 Co4 O3 92.40(16) . . ?
N16 Co4 O3 172.39(15) . . ?
O4 Co4 O3 80.53(13) . . ?
N17 Co4 N21 89.20(19) . . ?
N16 Co4 N21 92.27(19) . . ?
O4 Co4 N21 91.12(17) . . ?
O3 Co4 N21 87.83(17) . . ?
N17 Co4 N24 88.95(19) . . ?
N16 Co4 N24 89.14(19) . . ?
O4 Co4 N24 90.56(17) . . ?
O3 Co4 N24 91.00(17) . . ?
N21 Co4 N24 177.76(19) . . ?
Co3B Co3A N18 160.1(4) . . ?
Co3B Co3A O3 80.1(4) . . ?
N18 Co3A O3 118.7(2) . . ?
Co3B Co3A N14 72.6(4) . . ?
N18 Co3A N14 100.5(2) . . ?
O3 Co3A N14 87.09(16) . . ?
Co3B Co3A O4 73.1(3) . . ?
N18 Co3A O4 116.2(2) . . ?
O3 Co3A O4 74.55(12) . . ?
N14 Co3A O4 143.29(16) . . ?
Co3B Co3A N15 63.5(4) . . ?
N18 Co3A N15 98.5(3) . . ?
O3 Co3A N15 142.62(17) . . ?
N14 Co3A N15 89.73(17) . . ?
O4 Co3A N15 86.45(15) . . ?
Co3A Co3B N15 96.8(4) . . ?
Co3A Co3B N14 87.2(4) . . ?
N15 Co3B N14 99.0(2) . . ?
Co3A Co3B O4 86.8(4) . . ?
N15 Co3B O4 94.9(2) . . ?
N14 Co3B O4 165.5(3) . . ?
Co3A Co3B O3 80.0(4) . . ?
N15 Co3B O3 170.8(3) . . ?
N14 Co3B O3 89.5(2) . . ?
O4 Co3B O3 76.37(18) . . ?
C9 N1 C10 116.2(4) . . ?
C9 N1 Co1 125.6(4) . . ?
C10 N1 Co1 118.1(4) . . ?
C15 N2 C14 117.3(4) . . ?
C15 N2 Co1 125.9(3) . . ?
C14 N2 Co1 116.6(3) . . ?
C24 N3 C25 116.2(4) . . ?
C24 N3 Co2 121.8(3) . . ?
C25 N3 Co2 121.9(3) . . ?
C30 N4 C29 116.0(4) . . ?
C30 N4 Co2 122.2(3) . . ?
C29 N4 Co2 121.8(3) . . ?
N6 N5 Co1 130.3(4) . . ?
N7 N6 N5 175.5(7) . . ?
N9 N8 Co2 119.6(3) . . ?
N10 N9 N8 175.7(7) . . ?
N12 N11 Co2 114.5(3) . . ?
N13 N12 N11 178.5(5) . . ?
C39 N14 C40 117.3(5) . . ?
C39 N14 Co3B 120.1(4) . . ?
C40 N14 Co3B 120.2(4) . . ?
C39 N14 Co3A 127.0(4) . . ?
C40 N14 Co3A 115.5(4) . . ?
Co3B N14 Co3A 20.17(11) . . ?
C45 N15 C44 117.4(4) . . ?
C45 N15 Co3B 116.2(4) . . ?
C44 N15 Co3B 123.0(4) . . ?
C45 N15 Co3A 127.2(3) . . ?
C44 N15 Co3A 115.4(4) . . ?
Co3B N15 Co3A 19.74(12) . . ?
C54 N16 C55 117.4(4) . . ?
C54 N16 Co4 120.9(3) . . ?
C55 N16 Co4 121.7(3) . . ?
C60 N17 C59 117.7(4) . . ?
C60 N17 Co4 121.3(4) . . ?
C59 N17 Co4 121.0(4) . . ?
N19 N18 Co3A 130.0(7) . . ?
N18 N19 N20 176.7(14) . . ?
N22 N21 Co4 121.7(4) . . ?
N23 N22 N21 174.6(7) . . ?
N25 N24 Co4 117.0(4) . . ?
N26 N25 N24 178.7(7) . . ?
C1 O1 Co2 125.8(3) . . ?
C1 O1 Co1 129.7(3) . . ?
Co2 O1 Co1 101.37(13) . . ?
C21 O2 Co2 124.8(3) . . ?
C21 O2 Co1 129.9(3) . . ?
Co2 O2 Co1 100.59(12) . . ?
C31 O3 Co4 123.6(3) . . ?
C31 O3 Co3A 132.2(3) . . ?
Co4 O3 Co3A 100.04(14) . . ?
C31 O3 Co3B 121.7(3) . . ?
Co4 O3 Co3B 100.04(17) . . ?
Co3A O3 Co3B 19.91(10) . . ?
C51 O4 Co4 122.5(3) . . ?
C51 O4 Co3B 118.4(3) . . ?
Co4 O4 Co3B 102.93(18) . . ?
C51 O4 Co3A 132.2(3) . . ?
Co4 O4 Co3A 99.80(13) . . ?
Co3B O4 Co3A 20.11(11) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.11
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.182
_refine_diff_density_min         -0.653
_refine_diff_density_rms         0.080
_database_code_depnum_ccdc_archive 'CCDC 1006257'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_added_by_encifer


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H36.04 Co2 N13.50 O2.27'
_chemical_formula_weight         727.93

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                   12.9718(16)
_cell_length_b                   20.614(3)
_cell_length_c                   25.402(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.677(2)
_cell_angle_gamma                90.00
_cell_volume                     6696.0(15)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5993
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      19.69

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3014
_exptl_absorpt_coefficient_mu    1.041
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8347
_exptl_absorpt_correction_T_max  0.8679
_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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            46055
_diffrn_reflns_av_R_equivalents  0.0758
_diffrn_reflns_av_unetI/netI     0.0799
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.28
_diffrn_reflns_theta_max         25.10
_reflns_number_total             11871
_reflns_number_gt                7462
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.0500P)²+0.0100P] 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     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11871
_refine_ls_number_parameters     823
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0891
_refine_ls_R_factor_gt           0.0505
_refine_ls_wR_factor_ref         0.1181
_refine_ls_wR_factor_gt          0.1062
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_restrained_S_all      0.991
_refine_ls_shift/su_max          0.006
_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
C1 C 0.5275(3) 0.06525(17) 0.89438(15) 0.0374(9) Uani 1 1 d . . .
C2 C 0.6147(3) 0.04846(17) 0.93248(16) 0.0389(9) Uani 1 1 d . . .
C3 C 0.6974(3) 0.01379(19) 0.91710(19) 0.0511(11) Uani 1 1 d . . .
H3 H 0.7538 0.0024 0.9431 0.061 Uiso 1 1 calc R . .
C4 C 0.6986(3) -0.0041(2) 0.8650(2) 0.0550(12) Uani 1 1 d . . .
C5 C 0.6119(3) 0.01174(19) 0.82815(18) 0.0544(12) Uani 1 1 d . . .
H5 H 0.6103 -0.0007 0.7928 0.065 Uiso 1 1 calc R . .
C6 C 0.5263(3) 0.04545(17) 0.84108(16) 0.0406(10) Uani 1 1 d . . .
C7 C 0.7893(4) -0.0417(3) 0.8496(2) 0.0831(17) Uani 1 1 d . . .
H7A H 0.8498 -0.0142 0.8530 0.125 Uiso 1 1 calc R . .
H7B H 0.7713 -0.0562 0.8133 0.125 Uiso 1 1 calc R . .
H7C H 0.8043 -0.0785 0.8727 0.125 Uiso 1 1 calc R . .
C8 C 0.4376(3) 0.05534(19) 0.79794(16) 0.0464(10) Uani 1 1 d . . .
H8 H 0.4443 0.0375 0.7650 0.056 Uiso 1 1 calc R . .
C9 C 0.2742(3) 0.08368(19) 0.75055(16) 0.0526(11) Uani 1 1 d . . .
H9A H 0.2128 0.0610 0.7580 0.063 Uiso 1 1 calc R . .
H9B H 0.3022 0.0589 0.7237 0.063 Uiso 1 1 calc R . .
C10 C 0.2405(3) 0.1508(2) 0.72724(16) 0.0484(11) Uani 1 1 d . . .
C11 C 0.3349(4) 0.1892(2) 0.71596(17) 0.0645(13) Uani 1 1 d . . .
H11A H 0.3852 0.1930 0.7482 0.097 Uiso 1 1 calc R . .
H11B H 0.3129 0.2317 0.7033 0.097 Uiso 1 1 calc R . .
H11C H 0.3661 0.1671 0.6893 0.097 Uiso 1 1 calc R . .
C12 C 0.1624(4) 0.1376(2) 0.67571(17) 0.0735(15) Uani 1 1 d . . .
H12A H 0.1959 0.1125 0.6516 0.110 Uiso 1 1 calc R . .
H12B H 0.1389 0.1780 0.6592 0.110 Uiso 1 1 calc R . .
H12C H 0.1035 0.1140 0.6842 0.110 Uiso 1 1 calc R . .
C13 C 0.1813(3) 0.1885(2) 0.76465(16) 0.0541(11) Uani 1 1 d . . .
H13A H 0.1517 0.2273 0.7464 0.065 Uiso 1 1 calc R . .
H13B H 0.1238 0.1620 0.7723 0.065 Uiso 1 1 calc R . .
C14 C 0.2593(3) 0.2678(2) 0.82433(16) 0.0453(10) Uani 1 1 d . . .
H14 H 0.2292 0.2956 0.7972 0.054 Uiso 1 1 calc R . .
C15 C 0.3158(3) 0.29855(18) 0.87214(15) 0.0405(10) Uani 1 1 d . . .
C16 C 0.3220(3) 0.36623(18) 0.87180(17) 0.0457(10) Uani 1 1 d . . .
H16 H 0.2945 0.3879 0.8404 0.055 Uiso 1 1 calc R . .
C17 C 0.3664(3) 0.40287(18) 0.91522(18) 0.0441(10) Uani 1 1 d . . .
C18 C 0.4034(3) 0.36896(18) 0.96155(17) 0.0443(10) Uani 1 1 d . . .
H18 H 0.4312 0.3920 0.9921 0.053 Uiso 1 1 calc R . .
C19 C 0.4005(3) 0.30144(17) 0.96397(15) 0.0368(9) Uani 1 1 d . . .
C20 C 0.3585(3) 0.26503(18) 0.91918(15) 0.0382(9) Uani 1 1 d . . .
C21 C 0.3711(3) 0.47553(18) 0.91191(19) 0.0636(13) Uani 1 1 d . . .
H21A H 0.4314 0.4880 0.8970 0.095 Uiso 1 1 calc R . .
H21B H 0.3758 0.4937 0.9470 0.095 Uiso 1 1 calc R . .
H21C H 0.3091 0.4913 0.8896 0.095 Uiso 1 1 calc R . .
C22 C 0.4333(3) 0.27208(19) 1.01602(16) 0.0438(10) Uani 1 1 d . . .
H22 H 0.4408 0.2998 1.0453 0.053 Uiso 1 1 calc R . .
C23 C 0.4734(3) 0.19252(19) 1.08270(15) 0.0464(10) Uani 1 1 d . . .
H23A H 0.4134 0.1686 1.0905 0.056 Uiso 1 1 calc R . .
H23B H 0.4800 0.2314 1.1045 0.056 Uiso 1 1 calc R . .
C24 C 0.5705(3) 0.15138(19) 1.09889(15) 0.0450(10) Uani 1 1 d . . .
C25 C 0.6676(3) 0.1873(2) 1.08824(17) 0.0613(12) Uani 1 1 d . . .
H25A H 0.7285 0.1614 1.1004 0.092 Uiso 1 1 calc R . .
H25B H 0.6734 0.2279 1.1070 0.092 Uiso 1 1 calc R . .
H25C H 0.6622 0.1951 1.0506 0.092 Uiso 1 1 calc R . .
C26 C 0.5774(4) 0.1368(2) 1.15846(16) 0.0609(13) Uani 1 1 d . . .
H26A H 0.5146 0.1154 1.1643 0.091 Uiso 1 1 calc R . .
H26B H 0.5855 0.1767 1.1783 0.091 Uiso 1 1 calc R . .
H26C H 0.6364 0.1092 1.1702 0.091 Uiso 1 1 calc R . .
C27 C 0.5582(3) 0.08725(18) 1.06901(15) 0.0459(10) Uani 1 1 d . . .
H27A H 0.6162 0.0592 1.0833 0.055 Uiso 1 1 calc R . .
H27B H 0.4944 0.0664 1.0754 0.055 Uiso 1 1 calc R . .
C28 C 0.6149(3) 0.05772(18) 0.98917(16) 0.0425(10) Uani 1 1 d . . .
H28 H 0.6650 0.0346 1.0123 0.051 Uiso 1 1 calc R . .
C29 C 0.3614(3) 0.51078(18) 0.19076(15) 0.0378(9) Uani 1 1 d . . .
C30 C 0.4085(3) 0.56931(18) 0.17881(15) 0.0391(9) Uani 1 1 d . . .
C31 C 0.4982(3) 0.5911(2) 0.21107(17) 0.0520(11) Uani 1 1 d . . .
H31 H 0.5266 0.6305 0.2029 0.062 Uiso 1 1 calc R . .
C32 C 0.5473(3) 0.5571(2) 0.25463(17) 0.0546(12) Uani 1 1 d . . .
C33 C 0.5012(3) 0.5006(2) 0.26662(16) 0.0556(12) Uani 1 1 d . . .
H33 H 0.5328 0.4771 0.2962 0.067 Uiso 1 1 calc R . .
C34 C 0.4088(3) 0.47635(19) 0.23655(15) 0.0430(10) Uani 1 1 d . . .
C35 C 0.6469(4) 0.5822(3) 0.2893(2) 0.0878(17) Uani 1 1 d . . .
H35A H 0.6515 0.5654 0.3249 0.132 Uiso 1 1 calc R . .
H35B H 0.6452 0.6287 0.2904 0.132 Uiso 1 1 calc R . .
H35C H 0.7066 0.5682 0.2745 0.132 Uiso 1 1 calc R . .
C36 C 0.3664(3) 0.4181(2) 0.25690(17) 0.0543(12) Uani 1 1 d . . .
H36 H 0.4040 0.4013 0.2883 0.065 Uiso 1 1 calc R . .
C37 C 0.2561(4) 0.3297(2) 0.26627(18) 0.0631(13) Uani 1 1 d . . .
H37A H 0.1877 0.3365 0.2759 0.076 Uiso 1 1 calc R . .
H37B H 0.3060 0.3253 0.2991 0.076 Uiso 1 1 calc R . .
C38 C 0.2544(4) 0.2670(2) 0.23473(19) 0.0609(13) Uani 1 1 d . . .
C39 C 0.2330(4) 0.2127(2) 0.2737(2) 0.0836(17) Uani 1 1 d . . .
H39A H 0.2337 0.1713 0.2564 0.125 Uiso 1 1 calc R . .
H39B H 0.1658 0.2196 0.2838 0.125 Uiso 1 1 calc R . .
H39C H 0.2861 0.2135 0.3049 0.125 Uiso 1 1 calc R . .
C40 C 0.3575(4) 0.2551(3) 0.2161(2) 0.0952(19) Uani 1 1 d . . .
H40A H 0.3711 0.2898 0.1930 0.143 Uiso 1 1 calc R . .
H40B H 0.3542 0.2147 0.1969 0.143 Uiso 1 1 calc R . .
H40C H 0.4126 0.2531 0.2464 0.143 Uiso 1 1 calc R . .
C41 C 0.1628(4) 0.2651(2) 0.18886(18) 0.0686(14) Uani 1 1 d . . .
H41A H 0.1572 0.2216 0.1740 0.082 Uiso 1 1 calc R . .
H41B H 0.0990 0.2740 0.2027 0.082 Uiso 1 1 calc R . .
C42 C 0.1551(3) 0.2892(2) 0.0978(2) 0.0568(12) Uani 1 1 d . . .
H42 H 0.1478 0.2444 0.0948 0.068 Uiso 1 1 calc R . .
C43 C 0.1468(3) 0.32465(19) 0.04773(17) 0.0439(10) Uani 1 1 d . . .
C44 C 0.1230(3) 0.2871(2) 0.00165(18) 0.0544(12) Uani 1 1 d . . .
H44 H 0.1173 0.2424 0.0054 0.065 Uiso 1 1 calc R . .
C45 C 0.1075(3) 0.3127(2) -0.04945(18) 0.0489(11) Uani 1 1 d . . .
C46 C 0.1184(3) 0.3791(2) -0.05333(16) 0.0464(10) Uani 1 1 d . . .
H46 H 0.1097 0.3979 -0.0871 0.056 Uiso 1 1 calc R . .
C47 C 0.1421(3) 0.41930(19) -0.00860(15) 0.0388(9) Uani 1 1 d . . .
C48 C 0.1549(3) 0.39262(18) 0.04299(16) 0.0381(9) Uani 1 1 d . . .
C49 C 0.0724(3) 0.2708(2) -0.09801(18) 0.0690(14) Uani 1 1 d . . .
H49A H 0.0686 0.2967 -0.1297 0.103 Uiso 1 1 calc R . .
H49B H 0.0046 0.2530 -0.0963 0.103 Uiso 1 1 calc R . .
H49C H 0.1215 0.2362 -0.0989 0.103 Uiso 1 1 calc R . .
C50 C 0.1361(3) 0.4881(2) -0.01754(16) 0.0429(10) Uani 1 1 d . . .
H50 H 0.1121 0.5010 -0.0526 0.051 Uiso 1 1 calc R . .
C51 C 0.1281(3) 0.59959(18) -0.00313(16) 0.0458(10) Uani 1 1 d . . .
H51A H 0.0672 0.6126 0.0119 0.055 Uiso 1 1 calc R . .
H51B H 0.1077 0.5982 -0.0416 0.055 Uiso 1 1 calc R . .
C52 C 0.2125(3) 0.65056(18) 0.01082(16) 0.0414(10) Uani 1 1 d . . .
C53 C 0.1678(3) 0.7144(2) -0.01332(18) 0.0626(13) Uani 1 1 d . . .
H53A H 0.1564 0.7113 -0.0516 0.094 Uiso 1 1 calc R . .
H53B H 0.2163 0.7489 -0.0020 0.094 Uiso 1 1 calc R . .
H53C H 0.1026 0.7232 -0.0016 0.094 Uiso 1 1 calc R . .
C54 C 0.3120(3) 0.6337(2) -0.01012(17) 0.0553(12) Uani 1 1 d . . .
H54A H 0.3408 0.5943 0.0063 0.083 Uiso 1 1 calc R . .
H54B H 0.3617 0.6683 -0.0018 0.083 Uiso 1 1 calc R . .
H54C H 0.2964 0.6280 -0.0481 0.083 Uiso 1 1 calc R . .
C55 C 0.2346(3) 0.65985(18) 0.07089(16) 0.0484(11) Uani 1 1 d . . .
H55A H 0.2821 0.6962 0.0791 0.058 Uiso 1 1 calc R . .
H55B H 0.1697 0.6711 0.0829 0.058 Uiso 1 1 calc R . .
C56 C 0.3594(3) 0.61305(18) 0.13749(16) 0.0435(10) Uani 1 1 d . . .
H56 H 0.3894 0.6540 0.1374 0.052 Uiso 1 1 calc R . .
Co1 Co 0.31157(4) 0.13280(2) 0.86320(2) 0.04143(15) Uani 1 1 d . . .
Co2 Co 0.45616(4) 0.15063(2) 0.970021(19) 0.03510(14) Uani 1 1 d . . .
Co3 Co 0.19091(4) 0.40680(3) 0.16577(2) 0.04644(16) Uani 1 1 d . . .
Co4 Co 0.21997(4) 0.51825(2) 0.08880(2) 0.03728(15) Uani 1 1 d . . .
N1 N 0.3530(3) 0.08503(15) 0.79975(12) 0.0432(8) Uani 1 1 d . . .
N2 N 0.2462(2) 0.20751(15) 0.81527(12) 0.0422(8) Uani 1 1 d . . .
N3 N 0.4530(2) 0.21188(15) 1.02588(12) 0.0401(8) Uani 1 1 d . . .
N4 N 0.5544(2) 0.09395(14) 1.01089(12) 0.0376(8) Uani 1 1 d . . .
N5 N 0.1822(3) 0.0870(2) 0.86976(16) 0.0699(12) Uani 1 1 d . . .
N6 N 0.1698(3) 0.0456(3) 0.8985(2) 0.0867(14) Uani 1 1 d . . .
N7 N 0.1545(5) 0.0017(3) 0.9264(3) 0.156(3) Uani 1 1 d . . .
N8 N 0.3447(3) 0.09912(15) 0.99090(13) 0.0433(8) Uani 1 1 d . . .
N9 N 0.2763(3) 0.12183(16) 1.01050(14) 0.0483(9) Uani 1 1 d . . .
N10 N 0.2088(4) 0.1393(2) 1.0310(2) 0.0923(16) Uani 1 1 d . . .
N11 N 0.5725(2) 0.19850(15) 0.94809(14) 0.0441(8) Uani 1 1 d . . .
N12 N 0.5628(2) 0.20998(15) 0.90049(17) 0.0472(9) Uani 1 1 d . . .
N13 N 0.5540(3) 0.22218(19) 0.85542(17) 0.0747(12) Uani 1 1 d . . .
N14 N 0.2840(3) 0.38710(17) 0.23697(13) 0.0512(9) Uani 1 1 d . . .
N15 N 0.1712(3) 0.31178(16) 0.14555(15) 0.0540(9) Uani 1 1 d . . .
N16 N 0.1593(2) 0.53399(15) 0.01606(12) 0.0389(8) Uani 1 1 d . . .
N17 N 0.2802(2) 0.60276(14) 0.10117(12) 0.0378(8) Uani 1 1 d . . .
N18 N 0.0559(3) 0.42290(18) 0.18944(15) 0.0603(10) Uani 1 1 d . . .
N19 N -0.0232(4) 0.4418(2) 0.16525(15) 0.0638(11) Uani 1 1 d . . .
N20 N -0.1039(4) 0.4615(3) 0.14490(18) 0.1077(19) Uani 1 1 d . . .
N21 N 0.0918(3) 0.54824(17) 0.10870(15) 0.0517(9) Uani 1 1 d . . .
N22 N 0.0917(3) 0.57043(19) 0.1519(2) 0.0612(10) Uani 1 1 d . . .
N23 N 0.0842(4) 0.5914(3) 0.1937(2) 0.1104(18) Uani 1 1 d . . .
N24 N 0.3495(2) 0.48738(16) 0.06570(13) 0.0451(8) Uani 1 1 d . . .
N25 N 0.3835(2) 0.43747(19) 0.08741(14) 0.0461(9) Uani 1 1 d . . .
N26 N 0.4169(3) 0.3903(2) 0.10725(16) 0.0735(12) Uani 1 1 d . . .
O1 O 0.44641(18) 0.09573(11) 0.90837(9) 0.0364(6) Uani 1 1 d . . .
O2 O 0.35566(18) 0.20034(11) 0.92189(9) 0.0376(6) Uani 1 1 d . . .
O3 O 0.27282(18) 0.49051(11) 0.16112(9) 0.0387(6) Uani 1 1 d . . .
O4 O 0.16803(18) 0.43030(11) 0.08578(10) 0.0391(6) Uani 1 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.324(4) . ?
C1 C2 1.404(5) . ?
C1 C6 1.412(5) . ?
C2 C3 1.398(5) . ?
C2 C28 1.452(5) . ?
C3 C4 1.377(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.376(6) . ?
C4 C7 1.514(6) . ?
C5 C6 1.395(5) . ?
C5 H5 0.9300 . ?
C6 C8 1.464(5) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 N1 1.264(5) . ?
C8 H8 0.9300 . ?
C9 N1 1.475(5) . ?
C9 C10 1.539(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.525(6) . ?
C10 C13 1.531(5) . ?
C10 C12 1.539(5) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 N2 1.467(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 N2 1.270(5) . ?
C14 C15 1.454(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.398(5) . ?
C15 C20 1.410(5) . ?
C16 C17 1.380(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.383(5) . ?
C17 C21 1.502(5) . ?
C18 C19 1.394(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.395(5) . ?
C19 C22 1.452(5) . ?
C20 O2 1.336(4) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 N3 1.283(4) . ?
C22 H22 0.9300 . ?
C23 N3 1.478(4) . ?
C23 C24 1.517(5) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C27 1.519(5) . ?
C24 C25 1.524(5) . ?
C24 C26 1.531(5) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 N4 1.475(5) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 N4 1.275(4) . ?
C28 H28 0.9300 . ?
C29 O3 1.331(4) . ?
C29 C30 1.408(5) . ?
C29 C34 1.412(5) . ?
C30 C31 1.381(5) . ?
C30 C56 1.448(5) . ?
C31 C32 1.372(6) . ?
C31 H31 0.9300 . ?
C32 C33 1.366(6) . ?
C32 C35 1.527(6) . ?
C33 C34 1.401(5) . ?
C33 H33 0.9300 . ?
C34 C36 1.453(5) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 N14 1.274(5) . ?
C36 H36 0.9300 . ?
C37 N14 1.476(5) . ?
C37 C38 1.518(6) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C40 1.512(6) . ?
C38 C41 1.519(6) . ?
C38 C39 1.550(6) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 N15 1.480(5) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 N15 1.284(5) . ?
C42 C43 1.455(5) . ?
C42 H42 0.9300 . ?
C43 C44 1.394(5) . ?
C43 C48 1.412(5) . ?
C44 C45 1.384(5) . ?
C44 H44 0.9300 . ?
C45 C46 1.382(5) . ?
C45 C49 1.511(5) . ?
C46 C47 1.398(5) . ?
C46 H46 0.9300 . ?
C47 C48 1.405(5) . ?
C47 C50 1.437(5) . ?
C48 O4 1.323(4) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 N16 1.275(5) . ?
C50 H50 0.9300 . ?
C51 N16 1.471(4) . ?
C51 C52 1.516(5) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 C55 1.517(5) . ?
C52 C54 1.517(5) . ?
C52 C53 1.524(5) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 N17 1.474(5) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 N17 1.278(5) . ?
C56 H56 0.9300 . ?
Co1 N5 1.957(4) . ?
Co1 N1 2.036(3) . ?
Co1 O2 2.050(2) . ?
Co1 N2 2.056(3) . ?
Co1 O1 2.070(2) . ?
Co2 N4 1.903(3) . ?
Co2 N3 1.905(3) . ?
Co2 O1 1.919(2) . ?
Co2 O2 1.926(2) . ?
Co2 N8 1.938(3) . ?
Co2 N11 1.960(3) . ?
Co3 N18 1.973(4) . ?
Co3 N15 2.030(3) . ?
Co3 N14 2.040(3) . ?
Co3 O3 2.040(2) . ?
Co3 O4 2.061(2) . ?
Co4 N16 1.910(3) . ?
Co4 N17 1.914(3) . ?
Co4 N21 1.919(4) . ?
Co4 O4 1.931(2) . ?
Co4 O3 1.936(2) . ?
Co4 N24 1.976(3) . ?
N5 N6 1.151(5) . ?
N6 N7 1.186(6) . ?
N8 N9 1.185(4) . ?
N9 N10 1.149(5) . ?
N11 N12 1.218(4) . ?
N12 N13 1.159(5) . ?
N18 N19 1.170(5) . ?
N19 N20 1.160(5) . ?
N21 N22 1.188(5) . ?
N22 N23 1.165(5) . ?
N24 N25 1.215(4) . ?
N25 N26 1.146(5) . ?

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 C1 C2 121.1(3) . . ?
O1 C1 C6 120.9(3) . . ?
C2 C1 C6 117.8(3) . . ?
C3 C2 C1 120.1(4) . . ?
C3 C2 C28 118.1(4) . . ?
C1 C2 C28 121.2(3) . . ?
C4 C3 C2 122.6(4) . . ?
C4 C3 H3 118.7 . . ?
C2 C3 H3 118.7 . . ?
C5 C4 C3 116.8(4) . . ?
C5 C4 C7 121.8(4) . . ?
C3 C4 C7 121.4(4) . . ?
C4 C5 C6 123.4(4) . . ?
C4 C5 H5 118.3 . . ?
C6 C5 H5 118.3 . . ?
C5 C6 C1 119.3(4) . . ?
C5 C6 C8 116.7(4) . . ?
C1 C6 C8 123.9(4) . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 C6 128.2(4) . . ?
N1 C8 H8 115.9 . . ?
C6 C8 H8 115.9 . . ?
N1 C9 C10 114.9(3) . . ?
N1 C9 H9A 108.6 . . ?
C10 C9 H9A 108.6 . . ?
N1 C9 H9B 108.6 . . ?
C10 C9 H9B 108.6 . . ?
H9A C9 H9B 107.5 . . ?
C11 C10 C13 110.8(4) . . ?
C11 C10 C9 110.7(4) . . ?
C13 C10 C9 110.9(3) . . ?
C11 C10 C12 111.5(4) . . ?
C13 C10 C12 106.9(4) . . ?
C9 C10 C12 105.8(3) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 C10 114.0(3) . . ?
N2 C13 H13A 108.8 . . ?
C10 C13 H13A 108.8 . . ?
N2 C13 H13B 108.8 . . ?
C10 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
N2 C14 C15 127.7(4) . . ?
N2 C14 H14 116.2 . . ?
C15 C14 H14 116.2 . . ?
C16 C15 C20 118.7(4) . . ?
C16 C15 C14 116.8(4) . . ?
C20 C15 C14 124.4(3) . . ?
C17 C16 C15 123.9(4) . . ?
C17 C16 H16 118.0 . . ?
C15 C16 H16 118.0 . . ?
C16 C17 C18 116.2(4) . . ?
C16 C17 C21 121.1(4) . . ?
C18 C17 C21 122.7(4) . . ?
C17 C18 C19 122.3(4) . . ?
C17 C18 H18 118.9 . . ?
C19 C18 H18 118.9 . . ?
C18 C19 C20 120.7(4) . . ?
C18 C19 C22 116.8(4) . . ?
C20 C19 C22 122.2(3) . . ?
O2 C20 C19 120.4(3) . . ?
O2 C20 C15 121.5(3) . . ?
C19 C20 C15 118.1(3) . . ?
C17 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C17 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N3 C22 C19 126.8(4) . . ?
N3 C22 H22 116.6 . . ?
C19 C22 H22 116.6 . . ?
N3 C23 C24 114.8(3) . . ?
N3 C23 H23A 108.6 . . ?
C24 C23 H23A 108.6 . . ?
N3 C23 H23B 108.6 . . ?
C24 C23 H23B 108.6 . . ?
H23A C23 H23B 107.5 . . ?
C23 C24 C27 109.8(3) . . ?
C23 C24 C25 110.7(3) . . ?
C27 C24 C25 110.7(3) . . ?
C23 C24 C26 106.6(3) . . ?
C27 C24 C26 107.9(3) . . ?
C25 C24 C26 111.0(3) . . ?
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 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 . . ?
N4 C27 C24 113.7(3) . . ?
N4 C27 H27A 108.8 . . ?
C24 C27 H27A 108.8 . . ?
N4 C27 H27B 108.8 . . ?
C24 C27 H27B 108.8 . . ?
H27A C27 H27B 107.7 . . ?
N4 C28 C2 127.4(4) . . ?
N4 C28 H28 116.3 . . ?
C2 C28 H28 116.3 . . ?
O3 C29 C30 120.8(3) . . ?
O3 C29 C34 121.6(3) . . ?
C30 C29 C34 117.6(3) . . ?
C31 C30 C29 120.2(4) . . ?
C31 C30 C56 116.9(4) . . ?
C29 C30 C56 122.4(3) . . ?
C32 C31 C30 122.9(4) . . ?
C32 C31 H31 118.6 . . ?
C30 C31 H31 118.6 . . ?
C33 C32 C31 117.0(4) . . ?
C33 C32 C35 121.3(4) . . ?
C31 C32 C35 121.7(4) . . ?
C32 C33 C34 123.3(4) . . ?
C32 C33 H33 118.4 . . ?
C34 C33 H33 118.4 . . ?
C33 C34 C29 118.9(4) . . ?
C33 C34 C36 116.3(4) . . ?
C29 C34 C36 124.8(4) . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N14 C36 C34 128.0(4) . . ?
N14 C36 H36 116.0 . . ?
C34 C36 H36 116.0 . . ?
N14 C37 C38 113.6(3) . . ?
N14 C37 H37A 108.9 . . ?
C38 C37 H37A 108.9 . . ?
N14 C37 H37B 108.9 . . ?
C38 C37 H37B 108.9 . . ?
H37A C37 H37B 107.7 . . ?
C40 C38 C37 111.7(4) . . ?
C40 C38 C41 112.0(4) . . ?
C37 C38 C41 111.6(4) . . ?
C40 C38 C39 110.2(4) . . ?
C37 C38 C39 105.4(4) . . ?
C41 C38 C39 105.6(4) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N15 C41 C38 114.0(4) . . ?
N15 C41 H41A 108.7 . . ?
C38 C41 H41A 108.7 . . ?
N15 C41 H41B 108.7 . . ?
C38 C41 H41B 108.7 . . ?
H41A C41 H41B 107.6 . . ?
N15 C42 C43 128.3(4) . . ?
N15 C42 H42 115.9 . . ?
C43 C42 H42 115.9 . . ?
C44 C43 C48 119.3(4) . . ?
C44 C43 C42 115.3(4) . . ?
C48 C43 C42 125.3(4) . . ?
C45 C44 C43 123.5(4) . . ?
C45 C44 H44 118.2 . . ?
C43 C44 H44 118.2 . . ?
C46 C45 C44 116.4(4) . . ?
C46 C45 C49 121.9(4) . . ?
C44 C45 C49 121.6(4) . . ?
C45 C46 C47 122.7(4) . . ?
C45 C46 H46 118.6 . . ?
C47 C46 H46 118.6 . . ?
C46 C47 C48 120.1(4) . . ?
C46 C47 C50 117.3(4) . . ?
C48 C47 C50 121.9(4) . . ?
O4 C48 C47 121.0(3) . . ?
O4 C48 C43 120.9(4) . . ?
C47 C48 C43 118.0(4) . . ?
C45 C49 H49A 109.5 . . ?
C45 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C45 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N16 C50 C47 128.7(4) . . ?
N16 C50 H50 115.6 . . ?
C47 C50 H50 115.6 . . ?
N16 C51 C52 114.3(3) . . ?
N16 C51 H51A 108.7 . . ?
C52 C51 H51A 108.7 . . ?
N16 C51 H51B 108.7 . . ?
C52 C51 H51B 108.7 . . ?
H51A C51 H51B 107.6 . . ?
C51 C52 C55 109.3(3) . . ?
C51 C52 C54 112.5(3) . . ?
C55 C52 C54 110.7(3) . . ?
C51 C52 C53 107.1(3) . . ?
C55 C52 C53 106.9(3) . . ?
C54 C52 C53 110.2(3) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N17 C55 C52 114.6(3) . . ?
N17 C55 H55A 108.6 . . ?
C52 C55 H55A 108.6 . . ?
N17 C55 H55B 108.6 . . ?
C52 C55 H55B 108.6 . . ?
H55A C55 H55B 107.6 . . ?
N17 C56 C30 128.5(4) . . ?
N17 C56 H56 115.8 . . ?
C30 C56 H56 115.8 . . ?
N5 Co1 N1 100.25(15) . . ?
N5 Co1 O2 113.85(14) . . ?
N1 Co1 O2 145.66(11) . . ?
N5 Co1 N2 97.93(15) . . ?
N1 Co1 N2 91.77(13) . . ?
O2 Co1 N2 87.63(11) . . ?
N5 Co1 O1 115.55(14) . . ?
N1 Co1 O1 87.11(11) . . ?
O2 Co1 O1 75.00(9) . . ?
N2 Co1 O1 146.17(11) . . ?
N4 Co2 N3 95.55(13) . . ?
N4 Co2 O1 91.68(12) . . ?
N3 Co2 O1 172.76(12) . . ?
N4 Co2 O2 173.09(12) . . ?
N3 Co2 O2 91.33(12) . . ?
O1 Co2 O2 81.43(10) . . ?
N4 Co2 N8 88.62(13) . . ?
N3 Co2 N8 92.80(13) . . ?
O1 Co2 N8 87.15(12) . . ?
O2 Co2 N8 90.50(12) . . ?
N4 Co2 N11 89.29(13) . . ?
N3 Co2 N11 89.54(13) . . ?
O1 Co2 N11 90.76(12) . . ?
O2 Co2 N11 91.32(12) . . ?
N8 Co2 N11 177.00(14) . . ?
N18 Co3 N15 99.15(15) . . ?
N18 Co3 N14 100.76(15) . . ?
N15 Co3 N14 93.60(14) . . ?
N18 Co3 O3 111.90(13) . . ?
N15 Co3 O3 147.77(12) . . ?
N14 Co3 O3 89.05(12) . . ?
N18 Co3 O4 105.83(13) . . ?
N15 Co3 O4 89.21(13) . . ?
N14 Co3 O4 152.46(12) . . ?
O3 Co3 O4 74.59(9) . . ?
N16 Co4 N17 95.42(13) . . ?
N16 Co4 N21 88.04(14) . . ?
N17 Co4 N21 90.64(14) . . ?
N16 Co4 O4 92.10(12) . . ?
N17 Co4 O4 172.46(12) . . ?
N21 Co4 O4 90.06(13) . . ?
N16 Co4 O3 172.08(12) . . ?
N17 Co4 O3 92.49(12) . . ?
N21 Co4 O3 91.69(13) . . ?
O4 Co4 O3 79.98(10) . . ?
N16 Co4 N24 90.00(13) . . ?
N17 Co4 N24 89.88(13) . . ?
N21 Co4 N24 178.01(15) . . ?
O4 Co4 N24 89.67(12) . . ?
O3 Co4 N24 90.21(12) . . ?
C8 N1 C9 116.2(3) . . ?
C8 N1 Co1 127.5(3) . . ?
C9 N1 Co1 116.3(3) . . ?
C14 N2 C13 117.4(3) . . ?
C14 N2 Co1 126.6(3) . . ?
C13 N2 Co1 116.0(3) . . ?
C22 N3 C23 116.7(3) . . ?
C22 N3 Co2 121.6(3) . . ?
C23 N3 Co2 121.7(2) . . ?
C28 N4 C27 117.3(3) . . ?
C28 N4 Co2 121.9(3) . . ?
C27 N4 Co2 120.7(2) . . ?
N6 N5 Co1 128.6(4) . . ?
N5 N6 N7 177.2(6) . . ?
N9 N8 Co2 123.0(3) . . ?
N10 N9 N8 174.9(4) . . ?
N12 N11 Co2 115.1(3) . . ?
N13 N12 N11 178.6(4) . . ?
C36 N14 C37 117.5(4) . . ?
C36 N14 Co3 125.8(3) . . ?
C37 N14 Co3 116.6(3) . . ?
C42 N15 C41 116.5(4) . . ?
C42 N15 Co3 125.7(3) . . ?
C41 N15 Co3 117.5(3) . . ?
C50 N16 C51 116.0(3) . . ?
C50 N16 Co4 122.3(3) . . ?
C51 N16 Co4 121.5(3) . . ?
C56 N17 C55 116.6(3) . . ?
C56 N17 Co4 121.7(3) . . ?
C55 N17 Co4 121.6(2) . . ?
N19 N18 Co3 129.8(3) . . ?
N20 N19 N18 174.9(5) . . ?
N22 N21 Co4 120.2(3) . . ?
N23 N22 N21 175.3(5) . . ?
N25 N24 Co4 113.6(3) . . ?
N26 N25 N24 178.7(5) . . ?
C1 O1 Co2 123.6(2) . . ?
C1 O1 Co1 131.4(2) . . ?
Co2 O1 Co1 99.69(10) . . ?
C20 O2 Co2 122.8(2) . . ?
C20 O2 Co1 130.3(2) . . ?
Co2 O2 Co1 100.17(10) . . ?
C29 O3 Co4 125.3(2) . . ?
C29 O3 Co3 129.9(2) . . ?
Co4 O3 Co3 101.53(11) . . ?
C48 O4 Co4 125.4(2) . . ?
C48 O4 Co3 130.5(2) . . ?
Co4 O4 Co3 100.95(11) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.10
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.944
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.070

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed 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 0.000 0.000 0.000 302 47 ' '
2 0.127 0.417 0.777 18 3 ' '
3 0.500 0.500 0.500 302 47 ' '
4 0.372 0.917 0.723 18 3 ' '
5 0.627 0.082 0.277 18 3 ' '
6 0.872 0.582 0.223 18 3 ' '
_platon_squeeze_details          
;
;

_database_code_depnum_ccdc_archive 'CCDC 1006258'
