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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1040508'
_audit_update_record             
;
2014-12-22 deposited with the CCDC.
2015-04-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H47 Co N3 O8'
_chemical_formula_weight         852.82

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'
Co Co 0.3494 0.9721 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   12.848(3)
_cell_length_b                   14.185(3)
_cell_length_c                   15.785(3)
_cell_angle_alpha                114.870(3)
_cell_angle_beta                 97.126(4)
_cell_angle_gamma                109.338(3)
_cell_volume                     2343.4(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3388
_cell_measurement_theta_min      2.62
_cell_measurement_theta_max      23.70

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      1.209
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             894
_exptl_absorpt_coefficient_mu    0.419
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8917
_exptl_absorpt_correction_T_max  0.9061
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18858
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_av_sigmaI/netI    0.0748
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.49
_diffrn_reflns_theta_max         26.02
_reflns_number_total             9111
_reflns_number_gt                6519
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0760P)²+0.2916P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9111
_refine_ls_number_parameters     547
_refine_ls_number_restraints     279
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0581
_refine_ls_wR_factor_ref         0.1700
_refine_ls_wR_factor_gt          0.1514
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_restrained_S_all      1.153
_refine_ls_shift/su_max          0.011
_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
O4 O 0.5585(2) 1.93078(18) 0.93786(16) 0.0374(5) Uani 1 1 d . . .
O3 O 0.59529(19) 1.94004(17) 1.08333(15) 0.0351(5) Uani 1 1 d . . .
C24 C 0.5723(3) 1.8878(3) 0.9908(2) 0.0302(7) Uani 1 1 d U . .
C23 C 0.5598(3) 1.7661(3) 0.9431(2) 0.0321(7) Uani 1 1 d U . .
C22 C 0.5823(3) 1.7176(3) 0.9992(2) 0.0368(7) Uani 1 1 d U . .
H22 H 0.6091 1.7619 1.0672 0.044 Uiso 1 1 calc R . .
C20 C 0.5218(3) 1.6988(3) 0.8411(2) 0.0439(8) Uani 1 1 d U . .
H20 H 0.5083 1.7302 0.8021 0.053 Uiso 1 1 calc R . .
C19 C 0.5040(3) 1.5842(3) 0.7980(2) 0.0463(9) Uani 1 1 d U . .
H19 H 0.4773 1.5393 0.7300 0.056 Uiso 1 1 calc R . .
C21 C 0.5653(3) 1.6035(3) 0.9549(2) 0.0376(7) Uani 1 1 d U . .
H21 H 0.5811 1.5723 0.9935 0.045 Uiso 1 1 calc R . .
C18 C 0.5254(3) 1.5363(3) 0.8542(2) 0.0364(7) Uani 1 1 d U . .
C17 C 0.5046(3) 1.4106(3) 0.8049(2) 0.0391(8) Uani 1 1 d U . .
H17A H 0.5626 1.4018 0.7722 0.047 Uiso 1 1 calc R . .
H17B H 0.5138 1.3885 0.8548 0.047 Uiso 1 1 calc R . .
Co1 Co 0.55124(4) 1.06751(3) 0.16484(3) 0.02952(15) Uani 1 1 d . . .
C32 C -0.0688(3) 0.5331(3) 0.1238(3) 0.0440(8) Uani 1 1 d U . .
H32 H -0.1439 0.4954 0.0810 0.053 Uiso 1 1 calc R . .
N1 N 0.4017(2) 0.9341(2) 0.16263(18) 0.0325(6) Uani 1 1 d . . .
C27 C 0.3031(3) 0.9446(3) 0.1715(3) 0.0414(8) Uani 1 1 d U . .
H27 H 0.2960 1.0083 0.1728 0.050 Uiso 1 1 calc R . .
C25 C 0.4089(3) 0.8422(3) 0.1612(3) 0.0408(8) Uani 1 1 d U . .
H25 H 0.4762 0.8326 0.1549 0.049 Uiso 1 1 calc R . .
N2 N -0.3016(2) 0.2039(2) 0.17606(19) 0.0353(6) Uani 1 1 d . . .
O1 O 0.5226(2) 1.17949(19) 0.28709(16) 0.0437(6) Uani 1 1 d . . .
O2 O 0.6257(2) 1.0988(2) 0.32397(16) 0.0461(6) Uani 1 1 d . . .
O7 O -0.0099(2) 0.6666(2) 0.0608(2) 0.0538(7) Uani 1 1 d . . .
N3 N 0.3896(2) 1.3340(2) 0.73347(18) 0.0357(6) Uani 1 1 d . . .
C45 C -0.1485(4) 0.3938(3) 0.2696(3) 0.0584(11) Uani 1 1 d U . .
H45 H -0.1035 0.4568 0.3311 0.070 Uiso 1 1 calc R . .
C7 C 0.4417(3) 1.2125(3) 0.5960(2) 0.0378(7) Uani 1 1 d U . .
O8 O 0.0965(2) 0.5152(3) 0.3153(2) 0.0733(10) Uani 1 1 d . . .
C6 C 0.5122(3) 1.1555(3) 0.5778(2) 0.0379(8) Uani 1 1 d U . .
H6 H 0.5305 1.1279 0.6188 0.045 Uiso 1 1 calc R . .
C26 C 0.3218(3) 0.7605(3) 0.1687(3) 0.0421(8) Uani 1 1 d U . .
H26 H 0.3320 0.6982 0.1679 0.051 Uiso 1 1 calc R . .
C1 C 0.5632(3) 1.1526(3) 0.3457(2) 0.0373(8) Uani 1 1 d U . .
C29 C 0.2198(3) 0.7699(3) 0.1775(2) 0.0371(7) Uani 1 1 d U . .
C5 C 0.5561(3) 1.1389(3) 0.4991(2) 0.0369(7) Uani 1 1 d U . .
H5 H 0.6028 1.0997 0.4873 0.044 Uiso 1 1 calc R . .
C30 C 0.1263(3) 0.6804(3) 0.1839(2) 0.0399(8) Uani 1 1 d U . .
C2 C 0.5303(3) 1.1809(3) 0.4382(2) 0.0350(7) Uani 1 1 d U . .
C31 C 0.0140(3) 0.6266(3) 0.1223(3) 0.0419(8) Uani 1 1 d U . .
C15 C -0.0355(4) 1.1751(4) 0.5682(4) 0.0694(12) Uani 1 1 d U . .
C8 C 0.3828(3) 1.2194(3) 0.6733(2) 0.0406(8) Uani 1 1 d U . .
H8A H 0.3020 1.1648 0.6419 0.049 Uiso 1 1 calc R . .
H8B H 0.4182 1.1975 0.7156 0.049 Uiso 1 1 calc R . .
C44 C -0.1280(3) 0.3954(3) 0.1856(2) 0.0428(8) Uani 1 1 d U . .
C35 C -0.0396(3) 0.4965(3) 0.1886(3) 0.0429(8) Uani 1 1 d U . .
C11 C 0.1617(4) 1.3214(4) 0.6469(4) 0.0722(13) Uani 1 1 d U . .
H11 H 0.2212 1.3851 0.6527 0.087 Uiso 1 1 calc R . .
C47 C -0.1964(3) 0.2965(3) 0.0973(3) 0.0470(9) Uani 1 1 d U . .
H47 H -0.1860 0.2922 0.0387 0.056 Uiso 1 1 calc R . .
C48 C -0.2801(3) 0.2040(3) 0.0959(2) 0.0445(9) Uani 1 1 d U . .
H48 H -0.3238 0.1383 0.0355 0.053 Uiso 1 1 calc R . .
C36 C 0.2082(5) 0.5704(5) 0.3848(4) 0.0986(19) Uani 1 1 d U . .
H36A H 0.2275 0.6510 0.4265 0.118 Uiso 1 1 calc R . .
H36B H 0.2660 0.5649 0.3511 0.118 Uiso 1 1 calc R . .
C28 C 0.2117(3) 0.8669(3) 0.1790(3) 0.0458(9) Uani 1 1 d U . .
H28 H 0.1452 0.8785 0.1849 0.055 Uiso 1 1 calc R . .
C13 C 0.0911(4) 1.1818(4) 0.6934(4) 0.0742(13) Uani 1 1 d U . .
H13 H 0.1028 1.1500 0.7327 0.089 Uiso 1 1 calc R . .
C34 C 0.0735(3) 0.5549(3) 0.2536(3) 0.0487(9) Uani 1 1 d U . .
C33 C 0.1548(3) 0.6439(3) 0.2496(3) 0.0481(9) Uani 1 1 d U . .
H33 H 0.2302 0.6806 0.2915 0.058 Uiso 1 1 calc R . .
C9 C 0.2964(3) 1.3293(3) 0.7790(3) 0.0464(9) Uani 1 1 d U . .
H9A H 0.3120 1.4065 0.8280 0.056 Uiso 1 1 calc R . .
H9B H 0.2949 1.2847 0.8119 0.056 Uiso 1 1 calc R . .
C46 C -0.2355(3) 0.2987(3) 0.2617(3) 0.0529(10) Uani 1 1 d U . .
H46 H -0.2488 0.3008 0.3189 0.063 Uiso 1 1 calc R . .
C10 C 0.1814(3) 1.2771(3) 0.7054(3) 0.0506(9) Uani 1 1 d U . .
C3 C 0.4632(4) 1.2410(3) 0.4585(3) 0.0517(9) Uani 1 1 d U . .
H3 H 0.4462 1.2703 0.4185 0.062 Uiso 1 1 calc R . .
C12 C 0.0510(4) 1.2715(5) 0.5769(4) 0.0789(14) Uani 1 1 d U . .
H12 H 0.0372 1.3029 0.5379 0.095 Uiso 1 1 calc R . .
C16 C -0.1572(5) 1.1202(4) 0.4924(4) 0.0786(14) Uani 1 1 d U . .
C14 C -0.0160(4) 1.1320(5) 0.6253(4) 0.0852(15) Uani 1 1 d U . .
H14 H -0.0750 1.0677 0.6192 0.102 Uiso 1 1 calc R . .
C4 C 0.4209(4) 1.2584(4) 0.5373(3) 0.0558(10) Uani 1 1 d U . .
H4 H 0.3780 1.3013 0.5511 0.067 Uiso 1 1 calc R . .
C37 C 0.2073(6) 0.5133(7) 0.4453(6) 0.134(3) Uani 1 1 d U . .
H37A H 0.1452 0.5140 0.4744 0.161 Uiso 1 1 calc R . .
H37B H 0.2799 0.5566 0.4983 0.161 Uiso 1 1 calc R . .
C40 C -0.1255(3) 0.6147(4) -0.0040(3) 0.0595(11) Uani 1 1 d U . .
H40A H -0.1796 0.6209 0.0336 0.071 Uiso 1 1 calc R . .
H40B H -0.1479 0.5339 -0.0481 0.071 Uiso 1 1 calc R . .
O6 O -0.1659(4) 1.1692(5) 0.4446(3) 0.1049(13) Uani 1 1 d D . .
C41 C -0.1280(4) 0.6752(4) -0.0613(4) 0.0774(14) Uani 1 1 d U . .
H41A H -0.2035 0.6344 -0.1105 0.093 Uiso 1 1 calc R . .
H41B H -0.0708 0.6707 -0.0957 0.093 Uiso 1 1 calc R . .
O5 O -0.2345(3) 1.0398(4) 0.4871(4) 0.1225(16) Uani 1 1 d . . .
C42 C -0.1057(6) 0.7972(6) -0.0038(6) 0.120(2) Uani 1 1 d U . .
H42A H -0.0259 0.8408 0.0383 0.144 Uiso 1 1 calc R . .
H42B H -0.1551 0.8036 0.0381 0.144 Uiso 1 1 calc R . .
C43 C -0.1267(7) 0.8501(7) -0.0661(7) 0.169(3) Uani 1 1 d U . .
H43A H -0.0652 0.8630 -0.0945 0.254 Uiso 1 1 calc R . .
H43B H -0.1291 0.9218 -0.0259 0.254 Uiso 1 1 calc R . .
H43C H -0.1993 0.7989 -0.1174 0.254 Uiso 1 1 calc R . .
C38 C 0.1908(10) 0.3881(10) 0.3851(10) 0.226(4) Uani 1 1 d DU . .
H38A H 0.1595 0.3423 0.4151 0.271 Uiso 1 1 calc R . .
H38B H 0.1425 0.3512 0.3179 0.271 Uiso 1 1 calc R . .
C39 C 0.3134(12) 0.4116(13) 0.3921(12) 0.312(7) Uani 1 1 d DU . .
H39A H 0.3324 0.4295 0.3421 0.468 Uiso 1 1 calc R . .
H39B H 0.3252 0.3450 0.3832 0.468 Uiso 1 1 calc R . .
H39C H 0.3623 0.4754 0.4555 0.468 Uiso 1 1 calc R . .
H6A H -0.135(6) 1.233(4) 0.442(5) 0.13(3) Uiso 1 1 d 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
O4 C24 1.250(3) . ?
O4 Co1 2.026(2) 2_686 ?
O3 C24 1.268(4) . ?
O3 Co1 2.036(2) 1_566 ?
C24 C23 1.505(4) . ?
C23 C22 1.386(4) . ?
C23 C20 1.395(4) . ?
C22 C21 1.390(4) . ?
C22 H22 0.9300 . ?
C20 C19 1.393(5) . ?
C20 H20 0.9300 . ?
C19 C18 1.377(4) . ?
C19 H19 0.9300 . ?
C21 C18 1.377(4) . ?
C21 H21 0.9300 . ?
C18 C17 1.523(4) . ?
C17 N3 1.459(4) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
Co1 O4 2.026(2) 2_686 ?
Co1 O3 2.036(2) 1_544 ?
Co1 O1 2.090(2) . ?
Co1 N2 2.134(2) 1_665 ?
Co1 N1 2.190(3) . ?
Co1 O2 2.368(2) . ?
C32 C35 1.392(5) . ?
C32 C31 1.411(4) . ?
C32 H32 0.9300 . ?
N1 C25 1.328(4) . ?
N1 C27 1.341(4) . ?
C27 C28 1.376(5) . ?
C27 H27 0.9300 . ?
C25 C26 1.378(4) . ?
C25 H25 0.9300 . ?
N2 C48 1.329(4) . ?
N2 C46 1.337(4) . ?
N2 Co1 2.134(2) 1_445 ?
O1 C1 1.257(4) . ?
O2 C1 1.265(4) . ?
O7 C31 1.365(4) . ?
O7 C40 1.435(5) . ?
N3 C8 1.463(4) . ?
N3 C9 1.468(4) . ?
C45 C46 1.382(5) . ?
C45 C44 1.392(5) . ?
C45 H45 0.9300 . ?
C7 C4 1.383(5) . ?
C7 C6 1.382(5) . ?
C7 C8 1.500(4) . ?
O8 C34 1.361(4) . ?
O8 C36 1.421(6) . ?
C6 C5 1.390(4) . ?
C6 H6 0.9300 . ?
C26 C29 1.379(5) . ?
C26 H26 0.9300 . ?
C1 C2 1.499(4) . ?
C29 C28 1.404(5) . ?
C29 C30 1.481(4) . ?
C5 C2 1.387(4) . ?
C5 H5 0.9300 . ?
C30 C31 1.381(5) . ?
C30 C33 1.401(5) . ?
C2 C3 1.377(5) . ?
C15 C14 1.327(7) . ?
C15 C12 1.386(7) . ?
C15 C16 1.557(7) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C44 C47 1.386(5) . ?
C44 C35 1.482(4) . ?
C35 C34 1.404(5) . ?
C11 C10 1.359(6) . ?
C11 C12 1.426(6) . ?
C11 H11 0.9300 . ?
C47 C48 1.383(4) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C36 C37 1.489(7) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C28 H28 0.9300 . ?
C13 C10 1.379(6) . ?
C13 C14 1.379(7) . ?
C13 H13 0.9300 . ?
C34 C33 1.379(5) . ?
C33 H33 0.9300 . ?
C9 C10 1.485(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C46 H46 0.9300 . ?
C3 C4 1.379(5) . ?
C3 H3 0.9300 . ?
C12 H12 0.9300 . ?
C16 O5 1.201(6) . ?
C16 O6 1.240(7) . ?
C14 H14 0.9300 . ?
C4 H4 0.9300 . ?
C37 C38 1.544(13) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C40 C41 1.490(5) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
O6 H6A 0.88(2) . ?
C41 C42 1.479(8) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 C43 1.513(8) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C38 C39 1.477(13) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C24 O4 Co1 147.9(2) . 2_686 ?
C24 O3 Co1 127.1(2) . 1_566 ?
O4 C24 O3 124.1(3) . . ?
O4 C24 C23 119.0(3) . . ?
O3 C24 C23 117.0(3) . . ?
C22 C23 C20 118.7(3) . . ?
C22 C23 C24 121.0(3) . . ?
C20 C23 C24 120.3(3) . . ?
C23 C22 C21 120.8(3) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C19 C20 C23 119.8(3) . . ?
C19 C20 H20 120.1 . . ?
C23 C20 H20 120.1 . . ?
C18 C19 C20 121.2(3) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.4 . . ?
C18 C21 C22 120.6(3) . . ?
C18 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C19 C18 C21 119.0(3) . . ?
C19 C18 C17 120.0(3) . . ?
C21 C18 C17 121.0(3) . . ?
N3 C17 C18 112.8(3) . . ?
N3 C17 H17A 109.0 . . ?
C18 C17 H17A 109.0 . . ?
N3 C17 H17B 109.0 . . ?
C18 C17 H17B 109.0 . . ?
H17A C17 H17B 107.8 . . ?
O4 Co1 O3 103.11(9) 2_686 1_544 ?
O4 Co1 O1 96.77(10) 2_686 . ?
O3 Co1 O1 158.10(9) 1_544 . ?
O4 Co1 N2 93.85(10) 2_686 1_665 ?
O3 Co1 N2 95.48(10) 1_544 1_665 ?
O1 Co1 N2 92.22(10) . 1_665 ?
O4 Co1 N1 87.81(9) 2_686 . ?
O3 Co1 N1 87.07(9) 1_544 . ?
O1 Co1 N1 84.59(9) . . ?
N2 Co1 N1 176.56(10) 1_665 . ?
O4 Co1 O2 153.72(9) 2_686 . ?
O3 Co1 O2 100.49(9) 1_544 . ?
O1 Co1 O2 58.31(9) . . ?
N2 Co1 O2 95.27(9) 1_665 . ?
N1 Co1 O2 81.97(9) . . ?
C35 C32 C31 120.8(3) . . ?
C35 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C25 N1 C27 116.5(3) . . ?
C25 N1 Co1 120.5(2) . . ?
C27 N1 Co1 122.8(2) . . ?
N1 C27 C28 124.0(3) . . ?
N1 C27 H27 118.0 . . ?
C28 C27 H27 118.0 . . ?
N1 C25 C26 123.4(3) . . ?
N1 C25 H25 118.3 . . ?
C26 C25 H25 118.3 . . ?
C48 N2 C46 116.6(3) . . ?
C48 N2 Co1 120.6(2) . 1_445 ?
C46 N2 Co1 122.3(2) . 1_445 ?
C1 O1 Co1 96.0(2) . . ?
C1 O2 Co1 83.21(19) . . ?
C31 O7 C40 119.4(3) . . ?
C17 N3 C8 110.5(3) . . ?
C17 N3 C9 112.8(3) . . ?
C8 N3 C9 111.4(3) . . ?
C46 C45 C44 120.1(3) . . ?
C46 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
C4 C7 C6 118.4(3) . . ?
C4 C7 C8 120.0(3) . . ?
C6 C7 C8 121.6(3) . . ?
C34 O8 C36 120.0(3) . . ?
C7 C6 C5 121.0(3) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C25 C26 C29 120.8(3) . . ?
C25 C26 H26 119.6 . . ?
C29 C26 H26 119.6 . . ?
O2 C1 O1 120.1(3) . . ?
O2 C1 C2 121.7(3) . . ?
O1 C1 C2 118.1(3) . . ?
C26 C29 C28 116.0(3) . . ?
C26 C29 C30 120.1(3) . . ?
C28 C29 C30 123.8(3) . . ?
C6 C5 C2 119.9(3) . . ?
C6 C5 H5 120.1 . . ?
C2 C5 H5 120.1 . . ?
C31 C30 C33 119.2(3) . . ?
C31 C30 C29 121.9(3) . . ?
C33 C30 C29 118.7(3) . . ?
C3 C2 C5 119.0(3) . . ?
C3 C2 C1 119.1(3) . . ?
C5 C2 C1 121.7(3) . . ?
O7 C31 C30 117.0(3) . . ?
O7 C31 C32 123.3(3) . . ?
C30 C31 C32 119.6(3) . . ?
C14 C15 C12 120.5(5) . . ?
C14 C15 C16 120.4(5) . . ?
C12 C15 C16 119.1(5) . . ?
N3 C8 C7 113.0(3) . . ?
N3 C8 H8A 109.0 . . ?
C7 C8 H8A 109.0 . . ?
N3 C8 H8B 109.0 . . ?
C7 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
C47 C44 C45 116.0(3) . . ?
C47 C44 C35 121.1(3) . . ?
C45 C44 C35 122.9(3) . . ?
C32 C35 C34 119.0(3) . . ?
C32 C35 C44 119.1(3) . . ?
C34 C35 C44 121.8(3) . . ?
C10 C11 C12 120.9(5) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C44 C47 C48 120.2(3) . . ?
C44 C47 H47 119.9 . . ?
C48 C47 H47 119.9 . . ?
N2 C48 C47 123.6(3) . . ?
N2 C48 H48 118.2 . . ?
C47 C48 H48 118.2 . . ?
O8 C36 C37 108.6(4) . . ?
O8 C36 H36A 110.0 . . ?
C37 C36 H36A 110.0 . . ?
O8 C36 H36B 110.0 . . ?
C37 C36 H36B 110.0 . . ?
H36A C36 H36B 108.3 . . ?
C27 C28 C29 119.4(3) . . ?
C27 C28 H28 120.3 . . ?
C29 C28 H28 120.3 . . ?
C10 C13 C14 122.2(5) . . ?
C10 C13 H13 118.9 . . ?
C14 C13 H13 118.9 . . ?
O8 C34 C33 124.0(3) . . ?
O8 C34 C35 116.2(3) . . ?
C33 C34 C35 119.7(3) . . ?
C34 C33 C30 121.5(3) . . ?
C34 C33 H33 119.3 . . ?
C30 C33 H33 119.3 . . ?
N3 C9 C10 111.7(3) . . ?
N3 C9 H9A 109.3 . . ?
C10 C9 H9A 109.3 . . ?
N3 C9 H9B 109.3 . . ?
C10 C9 H9B 109.3 . . ?
H9A C9 H9B 107.9 . . ?
N2 C46 C45 123.4(3) . . ?
N2 C46 H46 118.3 . . ?
C45 C46 H46 118.3 . . ?
C11 C10 C13 117.5(4) . . ?
C11 C10 C9 121.0(4) . . ?
C13 C10 C9 121.5(4) . . ?
C4 C3 C2 120.8(3) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C15 C12 C11 118.5(5) . . ?
C15 C12 H12 120.8 . . ?
C11 C12 H12 120.8 . . ?
O5 C16 O6 125.4(6) . . ?
O5 C16 C15 119.8(6) . . ?
O6 C16 C15 114.7(5) . . ?
C15 C14 C13 120.4(5) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C3 C4 C7 120.8(3) . . ?
C3 C4 H4 119.6 . . ?
C7 C4 H4 119.6 . . ?
C36 C37 C38 112.6(8) . . ?
C36 C37 H37A 109.1 . . ?
C38 C37 H37A 109.1 . . ?
C36 C37 H37B 109.1 . . ?
C38 C37 H37B 109.1 . . ?
H37A C37 H37B 107.8 . . ?
O7 C40 C41 108.3(3) . . ?
O7 C40 H40A 110.0 . . ?
C41 C40 H40A 110.0 . . ?
O7 C40 H40B 110.0 . . ?
C41 C40 H40B 110.0 . . ?
H40A C40 H40B 108.4 . . ?
C16 O6 H6A 145(5) . . ?
C40 C41 C42 115.8(5) . . ?
C40 C41 H41A 108.3 . . ?
C42 C41 H41A 108.3 . . ?
C40 C41 H41B 108.3 . . ?
C42 C41 H41B 108.3 . . ?
H41A C41 H41B 107.4 . . ?
C41 C42 C43 113.9(6) . . ?
C41 C42 H42A 108.8 . . ?
C43 C42 H42A 108.8 . . ?
C41 C42 H42B 108.8 . . ?
C43 C42 H42B 108.8 . . ?
H42A C42 H42B 107.7 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C39 C38 C37 98.1(10) . . ?
C39 C38 H38A 112.1 . . ?
C37 C38 H38A 112.1 . . ?
C39 C38 H38B 112.1 . . ?
C37 C38 H38B 112.1 . . ?
H38A C38 H38B 109.8 . . ?
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 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O4 C24 O3 -110.6(4) 2_686 . . . ?
Co1 O4 C24 C23 68.6(5) 2_686 . . . ?
Co1 O3 C24 O4 28.0(4) 1_566 . . . ?
Co1 O3 C24 C23 -151.1(2) 1_566 . . . ?
O4 C24 C23 C22 175.4(3) . . . . ?
O3 C24 C23 C22 -5.4(4) . . . . ?
O4 C24 C23 C20 -6.5(5) . . . . ?
O3 C24 C23 C20 172.7(3) . . . . ?
C20 C23 C22 C21 -1.2(5) . . . . ?
C24 C23 C22 C21 176.9(3) . . . . ?
C22 C23 C20 C19 1.9(5) . . . . ?
C24 C23 C20 C19 -176.2(3) . . . . ?
C23 C20 C19 C18 -1.2(6) . . . . ?
C23 C22 C21 C18 -0.2(5) . . . . ?
C20 C19 C18 C21 -0.2(6) . . . . ?
C20 C19 C18 C17 179.7(3) . . . . ?
C22 C21 C18 C19 0.9(5) . . . . ?
C22 C21 C18 C17 -179.0(3) . . . . ?
C19 C18 C17 N3 -51.2(4) . . . . ?
C21 C18 C17 N3 128.8(3) . . . . ?
O4 Co1 N1 C25 135.8(3) 2_686 . . . ?
O3 Co1 N1 C25 32.6(2) 1_544 . . . ?
O1 Co1 N1 C25 -127.2(3) . . . . ?
N2 Co1 N1 C25 -105.3(17) 1_665 . . . ?
O2 Co1 N1 C25 -68.5(2) . . . . ?
O4 Co1 N1 C27 -50.4(3) 2_686 . . . ?
O3 Co1 N1 C27 -153.6(3) 1_544 . . . ?
O1 Co1 N1 C27 46.6(3) . . . . ?
N2 Co1 N1 C27 68.5(18) 1_665 . . . ?
O2 Co1 N1 C27 105.3(3) . . . . ?
C25 N1 C27 C28 -0.1(5) . . . . ?
Co1 N1 C27 C28 -174.1(3) . . . . ?
C27 N1 C25 C26 -0.2(5) . . . . ?
Co1 N1 C25 C26 173.9(3) . . . . ?
O4 Co1 O1 C1 162.31(19) 2_686 . . . ?
O3 Co1 O1 C1 7.1(4) 1_544 . . . ?
N2 Co1 O1 C1 -103.5(2) 1_665 . . . ?
N1 Co1 O1 C1 75.17(19) . . . . ?
O2 Co1 O1 C1 -8.72(18) . . . . ?
O4 Co1 O2 C1 -11.8(3) 2_686 . . . ?
O3 Co1 O2 C1 -165.39(18) 1_544 . . . ?
O1 Co1 O2 C1 8.68(17) . . . . ?
N2 Co1 O2 C1 98.03(19) 1_665 . . . ?
N1 Co1 O2 C1 -79.90(19) . . . . ?
C18 C17 N3 C8 167.6(3) . . . . ?
C18 C17 N3 C9 -67.0(4) . . . . ?
C4 C7 C6 C5 -3.5(5) . . . . ?
C8 C7 C6 C5 172.9(3) . . . . ?
N1 C25 C26 C29 0.5(6) . . . . ?
Co1 O2 C1 O1 -14.3(3) . . . . ?
Co1 O2 C1 C2 162.6(3) . . . . ?
Co1 O1 C1 O2 16.2(3) . . . . ?
Co1 O1 C1 C2 -160.8(2) . . . . ?
C25 C26 C29 C28 -0.5(5) . . . . ?
C25 C26 C29 C30 179.0(3) . . . . ?
C7 C6 C5 C2 0.7(5) . . . . ?
C26 C29 C30 C31 -127.4(4) . . . . ?
C28 C29 C30 C31 52.1(5) . . . . ?
C26 C29 C30 C33 48.1(5) . . . . ?
C28 C29 C30 C33 -132.4(4) . . . . ?
C6 C5 C2 C3 1.5(5) . . . . ?
C6 C5 C2 C1 -172.3(3) . . . . ?
O2 C1 C2 C3 179.1(3) . . . . ?
O1 C1 C2 C3 -3.9(5) . . . . ?
O2 C1 C2 C5 -7.1(5) . . . . ?
O1 C1 C2 C5 169.9(3) . . . . ?
C40 O7 C31 C30 -179.4(3) . . . . ?
C40 O7 C31 C32 2.1(5) . . . . ?
C33 C30 C31 O7 178.9(3) . . . . ?
C29 C30 C31 O7 -5.7(5) . . . . ?
C33 C30 C31 C32 -2.6(5) . . . . ?
C29 C30 C31 C32 172.9(3) . . . . ?
C35 C32 C31 O7 -179.6(3) . . . . ?
C35 C32 C31 C30 1.9(5) . . . . ?
C17 N3 C8 C7 -76.7(4) . . . . ?
C9 N3 C8 C7 157.1(3) . . . . ?
C4 C7 C8 N3 -47.5(5) . . . . ?
C6 C7 C8 N3 136.2(3) . . . . ?
C46 C45 C44 C47 -2.1(6) . . . . ?
C46 C45 C44 C35 177.2(4) . . . . ?
C31 C32 C35 C34 0.7(5) . . . . ?
C31 C32 C35 C44 -177.9(3) . . . . ?
C47 C44 C35 C32 45.3(5) . . . . ?
C45 C44 C35 C32 -134.0(4) . . . . ?
C47 C44 C35 C34 -133.3(4) . . . . ?
C45 C44 C35 C34 47.4(6) . . . . ?
C45 C44 C47 C48 0.8(6) . . . . ?
C35 C44 C47 C48 -178.6(4) . . . . ?
C46 N2 C48 C47 -1.4(6) . . . . ?
Co1 N2 C48 C47 170.7(3) 1_445 . . . ?
C44 C47 C48 N2 1.0(6) . . . . ?
C34 O8 C36 C37 177.2(5) . . . . ?
N1 C27 C28 C29 0.1(6) . . . . ?
C26 C29 C28 C27 0.2(5) . . . . ?
C30 C29 C28 C27 -179.3(3) . . . . ?
C36 O8 C34 C33 3.8(7) . . . . ?
C36 O8 C34 C35 -178.9(5) . . . . ?
C32 C35 C34 O8 179.8(3) . . . . ?
C44 C35 C34 O8 -1.6(6) . . . . ?
C32 C35 C34 C33 -2.7(6) . . . . ?
C44 C35 C34 C33 175.9(4) . . . . ?
O8 C34 C33 C30 179.3(4) . . . . ?
C35 C34 C33 C30 2.1(6) . . . . ?
C31 C30 C33 C34 0.6(6) . . . . ?
C29 C30 C33 C34 -175.0(4) . . . . ?
C17 N3 C9 C10 164.9(3) . . . . ?
C8 N3 C9 C10 -70.2(4) . . . . ?
C48 N2 C46 C45 0.0(6) . . . . ?
Co1 N2 C46 C45 -172.0(3) 1_445 . . . ?
C44 C45 C46 N2 1.8(7) . . . . ?
C12 C11 C10 C13 0.8(7) . . . . ?
C12 C11 C10 C9 -179.5(4) . . . . ?
C14 C13 C10 C11 -0.1(7) . . . . ?
C14 C13 C10 C9 -179.8(4) . . . . ?
N3 C9 C10 C11 -56.9(5) . . . . ?
N3 C9 C10 C13 122.8(4) . . . . ?
C5 C2 C3 C4 -0.8(6) . . . . ?
C1 C2 C3 C4 173.2(4) . . . . ?
C14 C15 C12 C11 1.3(8) . . . . ?
C16 C15 C12 C11 179.6(4) . . . . ?
C10 C11 C12 C15 -1.4(8) . . . . ?
C14 C15 C16 O5 1.6(8) . . . . ?
C12 C15 C16 O5 -176.7(5) . . . . ?
C14 C15 C16 O6 178.6(5) . . . . ?
C12 C15 C16 O6 0.3(7) . . . . ?
C12 C15 C14 C13 -0.6(8) . . . . ?
C16 C15 C14 C13 -178.9(5) . . . . ?
C10 C13 C14 C15 0.0(8) . . . . ?
C2 C3 C4 C7 -2.1(6) . . . . ?
C6 C7 C4 C3 4.2(6) . . . . ?
C8 C7 C4 C3 -172.2(4) . . . . ?
O8 C36 C37 C38 66.1(9) . . . . ?
C31 O7 C40 C41 179.1(4) . . . . ?
O7 C40 C41 C42 -64.8(6) . . . . ?
C40 C41 C42 C43 -171.3(5) . . . . ?
C36 C37 C38 C39 85.4(11) . . . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        26.02
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.573
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.066
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1040509'
_audit_update_record             
;
2014-12-22 deposited with the CCDC.
2015-04-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H65 Co N4 O11'
_chemical_formula_weight         1077.09

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'
Co Co 0.3494 0.9721 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   10.6129(4)
_cell_length_b                   14.9365(6)
_cell_length_c                   18.7658(8)
_cell_angle_alpha                108.9870(10)
_cell_angle_beta                 92.3480(10)
_cell_angle_gamma                106.1340(10)
_cell_volume                     2673.70(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2721
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      21.85

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      1.338
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1136
_exptl_absorpt_coefficient_mu    0.387
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8993
_exptl_absorpt_correction_T_max  0.9128
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18459
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_sigmaI/netI    0.0865
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.16
_diffrn_reflns_theta_max         27.51
_reflns_number_total             12220
_reflns_number_gt                7408
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0806P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12220
_refine_ls_number_parameters     685
_refine_ls_number_restraints     333
_refine_ls_R_factor_all          0.1067
_refine_ls_R_factor_gt           0.0608
_refine_ls_wR_factor_ref         0.1722
_refine_ls_wR_factor_gt          0.1484
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 1.21932(4) 0.33577(3) 0.33319(2) 0.02456(13) Uani 1 1 d . . .
O1 O 1.0237(2) 0.23409(17) 0.30581(13) 0.0319(5) Uani 1 1 d . . .
O6 O 0.4063(2) -0.55696(17) 0.36405(13) 0.0335(6) Uani 1 1 d . . .
O10 O 1.1574(2) 0.43638(17) 0.41791(13) 0.0377(6) Uani 1 1 d . . .
H10A H 1.1701 0.4276 0.4598 0.057 Uiso 1 1 d R . .
H10B H 1.0753 0.4269 0.4063 0.057 Uiso 1 1 d R . .
O5 O 0.6096(2) -0.50996(18) 0.33502(14) 0.0385(6) Uani 1 1 d . . .
N1 N 1.2896(3) 0.2325(2) 0.24392(15) 0.0287(6) Uani 1 1 d . . .
C42 C 1.3615(3) -0.0265(2) -0.00538(19) 0.0297(7) Uani 1 1 d U . .
O9 O 1.2265(2) -0.05043(18) -0.00901(14) 0.0397(6) Uani 1 1 d . . .
N3 N 1.1618(3) 0.39611(19) 0.24839(15) 0.0284(6) Uani 1 1 d . . .
N2 N 1.2813(3) 0.2574(2) 0.40248(16) 0.0312(6) Uani 1 1 d . . .
O2 O 0.9070(2) 0.32481(18) 0.37507(15) 0.0428(6) Uani 1 1 d . . .
O7 O 0.9309(3) 0.5948(2) 0.13841(15) 0.0511(7) Uani 1 1 d . . .
O3 O 0.3256(3) -0.4298(2) -0.19561(15) 0.0453(7) Uani 1 1 d . . .
H3 H 0.3414 -0.4623 -0.2389 0.068 Uiso 1 1 d R . .
C45 C 0.9580(4) -0.1722(4) 0.0016(3) 0.0577(11) Uani 1 1 d U . .
H45A H 1.0092 -0.1215 0.0485 0.069 Uiso 1 1 calc R . .
H45B H 0.9766 -0.2337 -0.0029 0.069 Uiso 1 1 calc R . .
N4 N 0.4249(3) -0.1723(2) 0.21699(17) 0.0371(7) Uani 1 1 d . . .
C16 C 0.5000(3) -0.4953(2) 0.34945(18) 0.0285(7) Uani 1 1 d U . .
C39 C 1.3844(3) 0.1093(2) 0.12344(18) 0.0285(7) Uani 1 1 d U . .
C2 C 0.7919(3) 0.1599(2) 0.29490(19) 0.0292(7) Uani 1 1 d U . .
C51 C 1.0863(3) 0.4644(2) 0.13440(19) 0.0310(7) Uani 1 1 d U . .
C13 C 0.3357(4) -0.3046(3) 0.33814(19) 0.0349(8) Uani 1 1 d U . .
H13A H 0.2524 -0.2959 0.3411 0.042 Uiso 1 1 calc R . .
C50 C 1.0070(3) 0.4507(3) 0.1891(2) 0.0342(8) Uani 1 1 d U . .
H50A H 0.9272 0.4652 0.1893 0.041 Uiso 1 1 calc R . .
C38 C 1.2612(3) 0.0751(3) 0.14500(19) 0.0320(8) Uani 1 1 d U . .
H38A H 1.2081 0.0098 0.1201 0.038 Uiso 1 1 calc R . .
C15 C 0.4789(3) -0.4013(2) 0.34570(18) 0.0292(7) Uani 1 1 d U . .
C52 C 1.0430(3) 0.4867(2) 0.06712(19) 0.0302(7) Uani 1 1 d U . .
C5 C 0.6699(3) 0.1719(3) 0.3104(2) 0.0347(8) Uani 1 1 d U . .
H5A H 0.6656 0.2337 0.3410 0.042 Uiso 1 1 calc R . .
C40 C 1.4396(3) 0.0494(2) 0.06014(19) 0.0290(7) Uani 1 1 d U . .
C29 C 1.4395(4) 0.0624(2) 0.47897(19) 0.0342(8) Uani 1 1 d U . .
O8 O 1.2373(3) -0.0137(2) 0.51340(19) 0.0628(9) Uani 1 1 d . . .
C37 C 1.2180(3) 0.1384(3) 0.20344(19) 0.0314(8) Uani 1 1 d U . .
H37A H 1.1340 0.1141 0.2154 0.038 Uiso 1 1 calc R . .
C53 C 1.0782(3) 0.4409(2) -0.0027(2) 0.0328(8) Uani 1 1 d U . .
H53 H 1.1316 0.4004 -0.0048 0.039 Uiso 1 1 calc R . .
C23 C 0.3822(4) -0.3856(3) -0.0629(2) 0.0375(8) Uani 1 1 d U . .
C48 C 1.2088(3) 0.4482(3) 0.1418(2) 0.0339(8) Uani 1 1 d U . .
H48A H 1.2686 0.4598 0.1085 0.041 Uiso 1 1 calc R . .
C1 C 0.9164(3) 0.2463(2) 0.32806(19) 0.0298(7) Uani 1 1 d U . .
C14 C 0.3583(3) -0.3850(2) 0.35146(19) 0.0318(8) Uani 1 1 d U . .
H14A H 0.2903 -0.4288 0.3646 0.038 Uiso 1 1 calc R . .
C19 C 0.4383(4) -0.3454(3) 0.0715(2) 0.0487(10) Uani 1 1 d U . .
H19A H 0.4903 -0.3480 0.1115 0.058 Uiso 1 1 calc R . .
C10 C 0.4365(4) -0.2367(2) 0.32036(19) 0.0340(8) Uani 1 1 d U . .
C35 C 1.4110(4) 0.2635(3) 0.2258(2) 0.0338(8) Uani 1 1 d U . .
H35A H 1.4657 0.3269 0.2549 0.041 Uiso 1 1 calc R . .
C9 C 0.4128(4) -0.1543(3) 0.2978(2) 0.0382(9) Uani 1 1 d U . .
H9A H 0.3248 -0.1503 0.3067 0.046 Uiso 1 1 calc R . .
H9B H 0.4768 -0.0913 0.3288 0.046 Uiso 1 1 calc R . .
C7 C 0.5561(4) 0.0006(3) 0.2339(2) 0.0357(8) Uani 1 1 d U . .
C47 C 1.2411(3) 0.4152(3) 0.19832(19) 0.0330(8) Uani 1 1 d U . .
H47A H 1.3237 0.4055 0.2018 0.040 Uiso 1 1 calc R . .
C27 C 1.4554(4) 0.2281(3) 0.4675(2) 0.0367(8) Uani 1 1 d U . .
H27A H 1.5411 0.2535 0.4938 0.044 Uiso 1 1 calc R . .
C18 C 0.3424(4) -0.2979(3) 0.0877(2) 0.0376(8) Uani 1 1 d U . .
C24 C 0.4005(4) -0.4392(3) -0.1417(2) 0.0407(9) Uani 1 1 d U . .
C56 C 1.5717(4) 0.0701(3) 0.4734(2) 0.0363(8) Uani 1 1 d U . .
H56 H 1.6208 0.1177 0.4550 0.044 Uiso 1 1 calc R . .
C26 C 1.4028(4) 0.2879(3) 0.4410(2) 0.0353(8) Uani 1 1 d U . .
H26A H 1.4549 0.3531 0.4505 0.042 Uiso 1 1 calc R . .
C49 C 1.0458(3) 0.4156(3) 0.2435(2) 0.0339(8) Uani 1 1 d U . .
H49A H 0.9889 0.4050 0.2784 0.041 Uiso 1 1 calc R . .
C43 C 1.1457(4) -0.1296(3) -0.0741(2) 0.0385(9) Uani 1 1 d U . .
H43A H 1.1653 -0.1908 -0.0789 0.046 Uiso 1 1 calc R . .
H43B H 1.1635 -0.1144 -0.1198 0.046 Uiso 1 1 calc R . .
C54 C 0.9622(4) 0.5476(3) 0.0693(2) 0.0335(8) Uani 1 1 d U . .
C36 C 1.4592(4) 0.2065(2) 0.16634(19) 0.0330(8) Uani 1 1 d U . .
H36A H 1.5426 0.2334 0.1548 0.040 Uiso 1 1 calc R . .
O4 O 0.4772(3) -0.4866(3) -0.15519(17) 0.0679(9) Uani 1 1 d . . .
C22 C 0.2893(4) -0.3356(3) -0.0476(2) 0.0396(9) Uani 1 1 d U . .
H22A H 0.2395 -0.3308 -0.0873 0.048 Uiso 1 1 calc R . .
C8 C 0.4306(4) -0.0835(3) 0.1982(2) 0.0402(9) Uani 1 1 d U . .
H8A H 0.3557 -0.0612 0.2150 0.048 Uiso 1 1 calc R . .
H8B H 0.4224 -0.1011 0.1434 0.048 Uiso 1 1 calc R . .
C21 C 0.2699(4) -0.2922(3) 0.0273(2) 0.0398(9) Uani 1 1 d U . .
H21A H 0.2070 -0.2588 0.0369 0.048 Uiso 1 1 calc R . .
C30 C 1.3655(4) -0.0101(3) 0.5059(2) 0.0381(9) Uani 1 1 d U . .
C3 C 0.7938(4) 0.0668(3) 0.2486(2) 0.0392(8) Uani 1 1 d U . .
H3A H 0.8746 0.0568 0.2375 0.047 Uiso 1 1 calc R . .
C41 C 1.5772(3) 0.0732(2) 0.06362(19) 0.0320(8) Uani 1 1 d U . .
H41 H 1.6301 0.1226 0.1071 0.038 Uiso 1 1 calc R . .
C25 C 1.2084(4) 0.1635(3) 0.3916(2) 0.0389(9) Uani 1 1 d U . .
H25A H 1.1225 0.1407 0.3659 0.047 Uiso 1 1 calc R . .
C57 C 1.3815(4) 0.1302(3) 0.45530(19) 0.0341(8) Uani 1 1 d U . .
C46 C 0.8119(4) -0.1872(4) 0.0064(3) 0.0646(12) Uani 1 1 d U . .
H46A H 0.7898 -0.2061 0.0497 0.097 Uiso 1 1 calc R . .
H46B H 0.7605 -0.2387 -0.0391 0.097 Uiso 1 1 calc R . .
H46C H 0.7930 -0.1263 0.0118 0.097 Uiso 1 1 calc R . .
C17 C 0.3140(4) -0.2575(3) 0.1682(2) 0.0405(9) Uani 1 1 d U . .
H17A H 0.2350 -0.2371 0.1672 0.049 Uiso 1 1 calc R . .
H17B H 0.2966 -0.3099 0.1897 0.049 Uiso 1 1 calc R . .
C12 C 0.5828(4) -0.3301(3) 0.3323(2) 0.0435(9) Uani 1 1 d U . .
H12A H 0.6670 -0.3374 0.3315 0.052 Uiso 1 1 calc R . .
C31 C 1.1503(5) -0.0906(4) 0.5340(3) 0.0799(16) Uani 1 1 d U . .
H31A H 1.0719 -0.0723 0.5489 0.096 Uiso 1 1 calc R . .
H31B H 1.1945 -0.0976 0.5772 0.096 Uiso 1 1 calc R . .
C4 C 0.6781(4) -0.0115(3) 0.2185(2) 0.0440(9) Uani 1 1 d U . .
H4A H 0.6822 -0.0732 0.1875 0.053 Uiso 1 1 calc R . .
C44 C 1.0021(4) -0.1419(3) -0.0643(2) 0.0438(9) Uani 1 1 d U . .
H44A H 0.9856 -0.0794 -0.0585 0.053 Uiso 1 1 calc R . .
H44B H 0.9474 -0.1913 -0.1106 0.053 Uiso 1 1 calc R . .
C6 C 0.5536(4) 0.0926(3) 0.2808(2) 0.0369(8) Uani 1 1 d U . .
H6A H 0.4729 0.1018 0.2928 0.044 Uiso 1 1 calc R . .
C28 C 1.2535(4) 0.0992(3) 0.4162(2) 0.0408(9) Uani 1 1 d U . .
H28A H 1.1985 0.0349 0.4068 0.049 Uiso 1 1 calc R . .
C11 C 0.5613(4) -0.2493(3) 0.3203(2) 0.0463(10) Uani 1 1 d U . .
H11A H 0.6316 -0.2022 0.3119 0.056 Uiso 1 1 calc R . .
C55 C 0.8616(7) 0.6639(4) 0.1420(3) 0.0850(17) Uani 1 1 d U . .
H55A H 0.7736 0.6294 0.1131 0.102 Uiso 1 1 calc R . .
H55B H 0.9079 0.7115 0.1196 0.102 Uiso 1 1 calc R . .
C32 C 1.1107(8) -0.1869(6) 0.4692(5) 0.131(2) Uani 1 1 d U . .
H32A H 1.1139 -0.1712 0.4229 0.157 Uiso 1 1 calc R . .
H32B H 1.1793 -0.2177 0.4715 0.157 Uiso 1 1 calc R . .
C33 C 0.9825(8) -0.2639(6) 0.4593(5) 0.127(2) Uani 1 1 d U . .
H33A H 0.9697 -0.2724 0.5079 0.152 Uiso 1 1 calc R . .
H33B H 0.9123 -0.2400 0.4456 0.152 Uiso 1 1 calc R . .
C20 C 0.4587(4) -0.3885(3) -0.0018(2) 0.0502(10) Uani 1 1 d U . .
H20A H 0.5238 -0.4199 -0.0109 0.060 Uiso 1 1 calc R . .
C34 C 0.9684(7) -0.3591(5) 0.4034(4) 0.124(2) Uani 1 1 d U . .
H34A H 0.8826 -0.4041 0.4014 0.186 Uiso 1 1 calc R . .
H34B H 1.0359 -0.3847 0.4168 0.186 Uiso 1 1 calc R . .
H34C H 0.9771 -0.3526 0.3545 0.186 Uiso 1 1 calc R . .
O1W O 0.2714(3) 0.5703(2) 0.55795(14) 0.0497(7) Uani 1 1 d . . .
H1WA H 0.2528 0.5669 0.6008 0.075 Uiso 1 1 d R . .
H1WB H 0.2780 0.6282 0.5577 0.075 Uiso 1 1 d R . .
C60 C 1.0069(10) 0.8903(7) 0.2395(5) 0.170(3) Uani 1 1 d DU . .
H60A H 1.0583 0.9452 0.2833 0.255 Uiso 1 1 calc R . .
H60B H 0.9305 0.9049 0.2231 0.255 Uiso 1 1 calc R . .
H60C H 1.0599 0.8798 0.1991 0.255 Uiso 1 1 calc R . .
C59 C 0.9611(10) 0.7936(7) 0.2607(6) 0.168(3) Uani 1 1 d DU . .
H59A H 1.0355 0.7675 0.2588 0.202 Uiso 1 1 calc R . .
H59B H 0.9460 0.8144 0.3134 0.202 Uiso 1 1 calc R . .
C58 C 0.8514(9) 0.7152(6) 0.2197(4) 0.132(2) Uani 1 1 d DU . .
H58B H 0.7761 0.7400 0.2203 0.158 Uiso 1 1 calc R . .
H58A H 0.8329 0.6674 0.2457 0.158 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O10 2.073(2) . ?
Co1 O6 2.091(2) 1_665 ?
Co1 O1 2.129(2) . ?
Co1 N1 2.192(3) . ?
Co1 N2 2.201(3) . ?
Co1 N3 2.208(2) . ?
O1 C1 1.269(4) . ?
O6 C16 1.261(4) . ?
O6 Co1 2.091(2) 1_445 ?
O10 H10A 0.8499 . ?
O10 H10B 0.8501 . ?
O5 C16 1.267(4) . ?
N1 C37 1.340(4) . ?
N1 C35 1.340(4) . ?
C42 O9 1.370(4) . ?
C42 C41 1.385(5) 2_855 ?
C42 C40 1.404(4) . ?
O9 C43 1.426(4) . ?
N3 C47 1.334(4) . ?
N3 C49 1.348(4) . ?
N2 C26 1.333(4) . ?
N2 C25 1.343(4) . ?
O2 C1 1.250(4) . ?
O7 C54 1.363(4) . ?
O7 C55 1.410(5) . ?
O3 C24 1.327(4) . ?
O3 H3 0.8500 . ?
C45 C44 1.499(6) . ?
C45 C46 1.515(6) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
N4 C8 1.465(4) . ?
N4 C9 1.469(4) . ?
N4 C17 1.471(4) . ?
C16 C15 1.504(5) . ?
C39 C36 1.390(5) . ?
C39 C38 1.393(5) . ?
C39 C40 1.487(4) . ?
C2 C5 1.385(5) . ?
C2 C3 1.386(5) . ?
C2 C1 1.504(5) . ?
C51 C50 1.383(5) . ?
C51 C48 1.397(5) . ?
C51 C52 1.492(4) . ?
C13 C14 1.383(5) . ?
C13 C10 1.390(5) . ?
C13 H13A 0.9300 . ?
C50 C49 1.387(4) . ?
C50 H50A 0.9300 . ?
C38 C37 1.383(5) . ?
C38 H38A 0.9300 . ?
C15 C14 1.371(5) . ?
C15 C12 1.399(5) . ?
C52 C53 1.387(5) . ?
C52 C54 1.407(5) . ?
C5 C6 1.392(5) . ?
C5 H5A 0.9300 . ?
C40 C41 1.397(5) . ?
C29 C56 1.387(5) . ?
C29 C30 1.401(5) . ?
C29 C57 1.490(4) . ?
O8 C30 1.361(5) . ?
O8 C31 1.430(5) . ?
C37 H37A 0.9300 . ?
C53 C54 1.383(4) 2_765 ?
C53 H53 0.9300 . ?
C23 C22 1.380(5) . ?
C23 C20 1.396(5) . ?
C23 C24 1.485(5) . ?
C48 C47 1.375(4) . ?
C48 H48A 0.9300 . ?
C14 H14A 0.9300 . ?
C19 C20 1.371(6) . ?
C19 C18 1.385(5) . ?
C19 H19A 0.9300 . ?
C10 C11 1.388(5) . ?
C10 C9 1.504(5) . ?
C35 C36 1.379(5) . ?
C35 H35A 0.9300 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C7 C6 1.377(5) . ?
C7 C4 1.386(5) . ?
C7 C8 1.500(5) . ?
C47 H47A 0.9300 . ?
C27 C26 1.378(4) . ?
C27 C57 1.391(5) . ?
C27 H27A 0.9300 . ?
C18 C21 1.381(5) . ?
C18 C17 1.510(5) . ?
C24 O4 1.203(4) . ?
C56 C30 1.391(5) 2_856 ?
C56 H56 0.9300 . ?
C26 H26A 0.9300 . ?
C49 H49A 0.9300 . ?
C43 C44 1.510(5) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C54 C53 1.383(4) 2_765 ?
C36 H36A 0.9300 . ?
C22 C21 1.394(5) . ?
C22 H22A 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C21 H21A 0.9300 . ?
C30 C56 1.391(5) 2_856 ?
C3 C4 1.382(5) . ?
C3 H3A 0.9300 . ?
C41 C42 1.385(5) 2_855 ?
C41 H41 0.9300 . ?
C25 C28 1.375(5) . ?
C25 H25A 0.9300 . ?
C57 C28 1.395(5) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C12 C11 1.373(5) . ?
C12 H12A 0.9300 . ?
C31 C32 1.486(9) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C4 H4A 0.9300 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C6 H6A 0.9300 . ?
C28 H28A 0.9300 . ?
C11 H11A 0.9300 . ?
C55 C58 1.435(8) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C32 C33 1.477(9) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.430(9) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C20 H20A 0.9300 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
O1W H1WA 0.8500 . ?
O1W H1WB 0.8500 . ?
C60 C59 1.576(10) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C59 C58 1.379(9) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C58 H58B 0.9700 . ?
C58 H58A 0.9700 . ?

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
O10 Co1 O6 86.52(9) . 1_665 ?
O10 Co1 O1 89.83(9) . . ?
O6 Co1 O1 176.21(9) 1_665 . ?
O10 Co1 N1 178.50(10) . . ?
O6 Co1 N1 92.01(10) 1_665 . ?
O1 Co1 N1 91.64(10) . . ?
O10 Co1 N2 98.21(10) . . ?
O6 Co1 N2 90.55(10) 1_665 . ?
O1 Co1 N2 91.00(10) . . ?
N1 Co1 N2 82.09(10) . . ?
O10 Co1 N3 90.58(10) . . ?
O6 Co1 N3 91.37(9) 1_665 . ?
O1 Co1 N3 87.63(9) . . ?
N1 Co1 N3 89.17(10) . . ?
N2 Co1 N3 171.11(10) . . ?
C1 O1 Co1 130.2(2) . . ?
C16 O6 Co1 151.0(2) . 1_445 ?
Co1 O10 H10A 109.2 . . ?
Co1 O10 H10B 109.3 . . ?
H10A O10 H10B 109.5 . . ?
C37 N1 C35 115.8(3) . . ?
C37 N1 Co1 124.5(2) . . ?
C35 N1 Co1 119.7(2) . . ?
O9 C42 C41 122.7(3) . 2_855 ?
O9 C42 C40 117.9(3) . . ?
C41 C42 C40 119.4(3) 2_855 . ?
C42 O9 C43 118.6(3) . . ?
C47 N3 C49 115.9(3) . . ?
C47 N3 Co1 121.3(2) . . ?
C49 N3 Co1 122.8(2) . . ?
C26 N2 C25 116.2(3) . . ?
C26 N2 Co1 122.7(2) . . ?
C25 N2 Co1 119.0(2) . . ?
C54 O7 C55 117.5(3) . . ?
C24 O3 H3 108.9 . . ?
C44 C45 C46 113.3(4) . . ?
C44 C45 H45A 108.9 . . ?
C46 C45 H45A 108.9 . . ?
C44 C45 H45B 108.9 . . ?
C46 C45 H45B 108.9 . . ?
H45A C45 H45B 107.7 . . ?
C8 N4 C9 111.0(3) . . ?
C8 N4 C17 110.3(3) . . ?
C9 N4 C17 110.6(3) . . ?
O6 C16 O5 123.4(3) . . ?
O6 C16 C15 118.5(3) . . ?
O5 C16 C15 118.1(3) . . ?
C36 C39 C38 115.7(3) . . ?
C36 C39 C40 119.4(3) . . ?
C38 C39 C40 124.9(3) . . ?
C5 C2 C3 117.8(3) . . ?
C5 C2 C1 120.0(3) . . ?
C3 C2 C1 122.2(3) . . ?
C50 C51 C48 115.9(3) . . ?
C50 C51 C52 123.7(3) . . ?
C48 C51 C52 120.2(3) . . ?
C14 C13 C10 120.5(3) . . ?
C14 C13 H13A 119.8 . . ?
C10 C13 H13A 119.8 . . ?
C51 C50 C49 120.4(3) . . ?
C51 C50 H50A 119.8 . . ?
C49 C50 H50A 119.8 . . ?
C37 C38 C39 120.0(3) . . ?
C37 C38 H38A 120.0 . . ?
C39 C38 H38A 120.0 . . ?
C14 C15 C12 118.4(3) . . ?
C14 C15 C16 121.9(3) . . ?
C12 C15 C16 119.7(3) . . ?
C53 C52 C54 117.6(3) . . ?
C53 C52 C51 118.6(3) . . ?
C54 C52 C51 123.7(3) . . ?
C2 C5 C6 120.8(3) . . ?
C2 C5 H5A 119.6 . . ?
C6 C5 H5A 119.6 . . ?
C41 C40 C42 117.6(3) . . ?
C41 C40 C39 118.5(3) . . ?
C42 C40 C39 123.8(3) . . ?
C56 C29 C30 118.3(3) . . ?
C56 C29 C57 119.0(3) . . ?
C30 C29 C57 122.7(3) . . ?
C30 O8 C31 121.3(3) . . ?
N1 C37 C38 124.0(3) . . ?
N1 C37 H37A 118.0 . . ?
C38 C37 H37A 118.0 . . ?
C54 C53 C52 123.3(3) 2_765 . ?
C54 C53 H53 118.4 2_765 . ?
C52 C53 H53 118.4 . . ?
C22 C23 C20 118.6(4) . . ?
C22 C23 C24 122.5(3) . . ?
C20 C23 C24 118.9(4) . . ?
C47 C48 C51 120.0(3) . . ?
C47 C48 H48A 120.0 . . ?
C51 C48 H48A 120.0 . . ?
O2 C1 O1 124.8(3) . . ?
O2 C1 C2 118.0(3) . . ?
O1 C1 C2 117.2(3) . . ?
C15 C14 C13 121.2(3) . . ?
C15 C14 H14A 119.4 . . ?
C13 C14 H14A 119.4 . . ?
C20 C19 C18 121.7(4) . . ?
C20 C19 H19A 119.2 . . ?
C18 C19 H19A 119.2 . . ?
C11 C10 C13 118.1(3) . . ?
C11 C10 C9 119.6(3) . . ?
C13 C10 C9 122.2(3) . . ?
N1 C35 C36 123.6(3) . . ?
N1 C35 H35A 118.2 . . ?
C36 C35 H35A 118.2 . . ?
N4 C9 C10 110.5(3) . . ?
N4 C9 H9A 109.6 . . ?
C10 C9 H9A 109.6 . . ?
N4 C9 H9B 109.6 . . ?
C10 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
C6 C7 C4 118.1(3) . . ?
C6 C7 C8 121.3(3) . . ?
C4 C7 C8 120.5(3) . . ?
N3 C47 C48 124.3(3) . . ?
N3 C47 H47A 117.9 . . ?
C48 C47 H47A 117.9 . . ?
C26 C27 C57 120.7(3) . . ?
C26 C27 H27A 119.7 . . ?
C57 C27 H27A 119.7 . . ?
C21 C18 C19 117.8(4) . . ?
C21 C18 C17 121.1(4) . . ?
C19 C18 C17 121.1(3) . . ?
O4 C24 O3 123.1(4) . . ?
O4 C24 C23 122.6(4) . . ?
O3 C24 C23 114.3(3) . . ?
C29 C56 C30 123.2(3) . 2_856 ?
C29 C56 H56 118.4 . . ?
C30 C56 H56 118.4 2_856 . ?
N2 C26 C27 123.5(3) . . ?
N2 C26 H26A 118.2 . . ?
C27 C26 H26A 118.2 . . ?
N3 C49 C50 123.3(3) . . ?
N3 C49 H49A 118.4 . . ?
C50 C49 H49A 118.4 . . ?
O9 C43 C44 108.5(3) . . ?
O9 C43 H43A 110.0 . . ?
C44 C43 H43A 110.0 . . ?
O9 C43 H43B 110.0 . . ?
C44 C43 H43B 110.0 . . ?
H43A C43 H43B 108.4 . . ?
O7 C54 C53 123.4(3) . 2_765 ?
O7 C54 C52 117.5(3) . . ?
C53 C54 C52 119.1(3) 2_765 . ?
C35 C36 C39 120.6(3) . . ?
C35 C36 H36A 119.7 . . ?
C39 C36 H36A 119.7 . . ?
C23 C22 C21 120.2(4) . . ?
C23 C22 H22A 119.9 . . ?
C21 C22 H22A 119.9 . . ?
N4 C8 C7 113.4(3) . . ?
N4 C8 H8A 108.9 . . ?
C7 C8 H8A 108.9 . . ?
N4 C8 H8B 108.9 . . ?
C7 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
C18 C21 C22 121.3(4) . . ?
C18 C21 H21A 119.3 . . ?
C22 C21 H21A 119.3 . . ?
O8 C30 C56 124.3(3) . 2_856 ?
O8 C30 C29 117.1(3) . . ?
C56 C30 C29 118.5(3) 2_856 . ?
C4 C3 C2 121.3(4) . . ?
C4 C3 H3A 119.4 . . ?
C2 C3 H3A 119.4 . . ?
C42 C41 C40 123.0(3) 2_855 . ?
C42 C41 H41 118.5 2_855 . ?
C40 C41 H41 118.5 . . ?
N2 C25 C28 123.8(3) . . ?
N2 C25 H25A 118.1 . . ?
C28 C25 H25A 118.1 . . ?
C27 C57 C28 115.5(3) . . ?
C27 C57 C29 121.5(3) . . ?
C28 C57 C29 122.9(3) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N4 C17 C18 112.2(3) . . ?
N4 C17 H17A 109.2 . . ?
C18 C17 H17A 109.2 . . ?
N4 C17 H17B 109.2 . . ?
C18 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
C11 C12 C15 120.4(4) . . ?
C11 C12 H12A 119.8 . . ?
C15 C12 H12A 119.8 . . ?
O8 C31 C32 110.8(5) . . ?
O8 C31 H31A 109.5 . . ?
C32 C31 H31A 109.5 . . ?
O8 C31 H31B 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 108.1 . . ?
C3 C4 C7 120.9(4) . . ?
C3 C4 H4A 119.5 . . ?
C7 C4 H4A 119.5 . . ?
C45 C44 C43 115.9(3) . . ?
C45 C44 H44A 108.3 . . ?
C43 C44 H44A 108.3 . . ?
C45 C44 H44B 108.3 . . ?
C43 C44 H44B 108.3 . . ?
H44A C44 H44B 107.4 . . ?
C7 C6 C5 121.1(4) . . ?
C7 C6 H6A 119.5 . . ?
C5 C6 H6A 119.5 . . ?
C25 C28 C57 120.2(3) . . ?
C25 C28 H28A 119.9 . . ?
C57 C28 H28A 119.9 . . ?
C12 C11 C10 121.1(3) . . ?
C12 C11 H11A 119.5 . . ?
C10 C11 H11A 119.5 . . ?
O7 C55 C58 110.1(5) . . ?
O7 C55 H55A 109.6 . . ?
C58 C55 H55A 109.6 . . ?
O7 C55 H55B 109.6 . . ?
C58 C55 H55B 109.6 . . ?
H55A C55 H55B 108.2 . . ?
C33 C32 C31 122.0(7) . . ?
C33 C32 H32A 106.8 . . ?
C31 C32 H32A 106.8 . . ?
C33 C32 H32B 106.8 . . ?
C31 C32 H32B 106.8 . . ?
H32A C32 H32B 106.7 . . ?
C34 C33 C32 115.6(7) . . ?
C34 C33 H33A 108.4 . . ?
C32 C33 H33A 108.4 . . ?
C34 C33 H33B 108.4 . . ?
C32 C33 H33B 108.4 . . ?
H33A C33 H33B 107.4 . . ?
C19 C20 C23 120.4(4) . . ?
C19 C20 H20A 119.8 . . ?
C23 C20 H20A 119.8 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
H1WA O1W H1WB 109.5 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C58 C59 C60 121.1(9) . . ?
C58 C59 H59A 107.1 . . ?
C60 C59 H59A 107.1 . . ?
C58 C59 H59B 107.1 . . ?
C60 C59 H59B 107.1 . . ?
H59A C59 H59B 106.8 . . ?
C59 C58 C55 116.0(8) . . ?
C59 C58 H58B 108.3 . . ?
C55 C58 H58B 108.3 . . ?
C59 C58 H58A 108.3 . . ?
C55 C58 H58A 108.3 . . ?
H58B C58 H58A 107.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O10 Co1 O1 C1 9.9(3) . . . . ?
O6 Co1 O1 C1 -5.9(15) 1_665 . . . ?
N1 Co1 O1 C1 -169.8(3) . . . . ?
N2 Co1 O1 C1 108.1(3) . . . . ?
N3 Co1 O1 C1 -80.7(3) . . . . ?
O10 Co1 N1 C37 -176(46) . . . . ?
O6 Co1 N1 C37 173.0(3) 1_665 . . . ?
O1 Co1 N1 C37 -8.0(3) . . . . ?
N2 Co1 N1 C37 82.7(3) . . . . ?
N3 Co1 N1 C37 -95.6(3) . . . . ?
O10 Co1 N1 C35 3(4) . . . . ?
O6 Co1 N1 C35 -8.5(2) 1_665 . . . ?
O1 Co1 N1 C35 170.4(2) . . . . ?
N2 Co1 N1 C35 -98.8(3) . . . . ?
N3 Co1 N1 C35 82.8(2) . . . . ?
C41 C42 O9 C43 2.7(5) 2_855 . . . ?
C40 C42 O9 C43 -178.0(3) . . . . ?
O10 Co1 N3 C47 135.1(3) . . . . ?
O6 Co1 N3 C47 48.5(3) 1_665 . . . ?
O1 Co1 N3 C47 -135.1(3) . . . . ?
N1 Co1 N3 C47 -43.5(3) . . . . ?
N2 Co1 N3 C47 -53.9(8) . . . . ?
O10 Co1 N3 C49 -45.1(3) . . . . ?
O6 Co1 N3 C49 -131.7(3) 1_665 . . . ?
O1 Co1 N3 C49 44.7(3) . . . . ?
N1 Co1 N3 C49 136.3(3) . . . . ?
N2 Co1 N3 C49 125.9(7) . . . . ?
O10 Co1 N2 C26 -87.7(3) . . . . ?
O6 Co1 N2 C26 -1.2(3) 1_665 . . . ?
O1 Co1 N2 C26 -177.7(3) . . . . ?
N1 Co1 N2 C26 90.8(3) . . . . ?
N3 Co1 N2 C26 101.3(7) . . . . ?
O10 Co1 N2 C25 109.3(3) . . . . ?
O6 Co1 N2 C25 -164.2(3) 1_665 . . . ?
O1 Co1 N2 C25 19.3(3) . . . . ?
N1 Co1 N2 C25 -72.2(3) . . . . ?
N3 Co1 N2 C25 -61.7(8) . . . . ?
Co1 O6 C16 O5 -106.6(5) 1_445 . . . ?
Co1 O6 C16 C15 70.8(6) 1_445 . . . ?
C48 C51 C50 C49 -4.8(5) . . . . ?
C52 C51 C50 C49 170.2(3) . . . . ?
C36 C39 C38 C37 2.9(5) . . . . ?
C40 C39 C38 C37 -178.0(3) . . . . ?
O6 C16 C15 C14 -5.4(5) . . . . ?
O5 C16 C15 C14 172.1(3) . . . . ?
O6 C16 C15 C12 177.7(3) . . . . ?
O5 C16 C15 C12 -4.8(5) . . . . ?
C50 C51 C52 C53 -139.6(4) . . . . ?
C48 C51 C52 C53 35.1(5) . . . . ?
C50 C51 C52 C54 36.8(5) . . . . ?
C48 C51 C52 C54 -148.4(4) . . . . ?
C3 C2 C5 C6 0.5(5) . . . . ?
C1 C2 C5 C6 -179.4(3) . . . . ?
O9 C42 C40 C41 179.7(3) . . . . ?
C41 C42 C40 C41 -1.0(5) 2_855 . . . ?
O9 C42 C40 C39 -3.9(5) . . . . ?
C41 C42 C40 C39 175.4(3) 2_855 . . . ?
C36 C39 C40 C41 25.7(5) . . . . ?
C38 C39 C40 C41 -153.3(3) . . . . ?
C36 C39 C40 C42 -150.6(3) . . . . ?
C38 C39 C40 C42 30.4(5) . . . . ?
C35 N1 C37 C38 -1.4(5) . . . . ?
Co1 N1 C37 C38 177.1(2) . . . . ?
C39 C38 C37 N1 -2.2(5) . . . . ?
C54 C52 C53 C54 0.0(6) . . . 2_765 ?
C51 C52 C53 C54 176.7(3) . . . 2_765 ?
C50 C51 C48 C47 3.6(5) . . . . ?
C52 C51 C48 C47 -171.6(3) . . . . ?
Co1 O1 C1 O2 -2.6(5) . . . . ?
Co1 O1 C1 C2 177.16(19) . . . . ?
C5 C2 C1 O2 6.8(5) . . . . ?
C3 C2 C1 O2 -173.2(3) . . . . ?
C5 C2 C1 O1 -173.0(3) . . . . ?
C3 C2 C1 O1 7.1(5) . . . . ?
C12 C15 C14 C13 5.3(5) . . . . ?
C16 C15 C14 C13 -171.5(3) . . . . ?
C10 C13 C14 C15 -1.6(5) . . . . ?
C14 C13 C10 C11 -3.2(5) . . . . ?
C14 C13 C10 C9 173.7(3) . . . . ?
C37 N1 C35 C36 4.2(5) . . . . ?
Co1 N1 C35 C36 -174.4(3) . . . . ?
C8 N4 C9 C10 -167.8(3) . . . . ?
C17 N4 C9 C10 69.5(4) . . . . ?
C11 C10 C9 N4 66.2(4) . . . . ?
C13 C10 C9 N4 -110.8(4) . . . . ?
C49 N3 C47 C48 -3.0(5) . . . . ?
Co1 N3 C47 C48 176.8(3) . . . . ?
C51 C48 C47 N3 0.3(6) . . . . ?
C20 C19 C18 C21 -2.2(6) . . . . ?
C20 C19 C18 C17 175.4(4) . . . . ?
C22 C23 C24 O4 -176.5(4) . . . . ?
C20 C23 C24 O4 1.3(6) . . . . ?
C22 C23 C24 O3 3.8(5) . . . . ?
C20 C23 C24 O3 -178.4(3) . . . . ?
C30 C29 C56 C30 -0.7(6) . . . 2_856 ?
C57 C29 C56 C30 -179.9(3) . . . 2_856 ?
C25 N2 C26 C27 1.5(5) . . . . ?
Co1 N2 C26 C27 -162.0(3) . . . . ?
C57 C27 C26 N2 -0.4(6) . . . . ?
C47 N3 C49 C50 1.8(5) . . . . ?
Co1 N3 C49 C50 -178.0(3) . . . . ?
C51 C50 C49 N3 2.2(6) . . . . ?
C42 O9 C43 C44 179.5(3) . . . . ?
C55 O7 C54 C53 -4.5(6) . . . 2_765 ?
C55 O7 C54 C52 173.5(4) . . . . ?
C53 C52 C54 O7 -178.1(3) . . . . ?
C51 C52 C54 O7 5.4(5) . . . . ?
C53 C52 C54 C53 0.0(6) . . . 2_765 ?
C51 C52 C54 C53 -176.5(3) . . . 2_765 ?
N1 C35 C36 C39 -3.4(5) . . . . ?
C38 C39 C36 C35 -0.4(5) . . . . ?
C40 C39 C36 C35 -179.4(3) . . . . ?
C20 C23 C22 C21 -2.2(6) . . . . ?
C24 C23 C22 C21 175.6(3) . . . . ?
C9 N4 C8 C7 68.8(4) . . . . ?
C17 N4 C8 C7 -168.2(3) . . . . ?
C6 C7 C8 N4 -122.8(4) . . . . ?
C4 C7 C8 N4 59.3(5) . . . . ?
C19 C18 C21 C22 2.1(6) . . . . ?
C17 C18 C21 C22 -175.4(3) . . . . ?
C23 C22 C21 C18 0.1(6) . . . . ?
C31 O8 C30 C56 -8.7(7) . . . 2_856 ?
C31 O8 C30 C29 174.4(4) . . . . ?
C56 C29 C30 O8 177.7(3) . . . . ?
C57 C29 C30 O8 -3.0(5) . . . . ?
C56 C29 C30 C56 0.6(6) . . . 2_856 ?
C57 C29 C30 C56 179.9(3) . . . 2_856 ?
C5 C2 C3 C4 0.3(5) . . . . ?
C1 C2 C3 C4 -179.8(3) . . . . ?
C42 C40 C41 C42 1.0(6) . . . 2_855 ?
C39 C40 C41 C42 -175.6(3) . . . 2_855 ?
C26 N2 C25 C28 -1.4(6) . . . . ?
Co1 N2 C25 C28 162.7(3) . . . . ?
C26 C27 C57 C28 -0.8(6) . . . . ?
C26 C27 C57 C29 176.0(4) . . . . ?
C56 C29 C57 C27 -35.6(5) . . . . ?
C30 C29 C57 C27 145.1(4) . . . . ?
C56 C29 C57 C28 140.9(4) . . . . ?
C30 C29 C57 C28 -38.4(6) . . . . ?
C8 N4 C17 C18 74.0(4) . . . . ?
C9 N4 C17 C18 -162.8(3) . . . . ?
C21 C18 C17 N4 -114.4(4) . . . . ?
C19 C18 C17 N4 68.1(5) . . . . ?
C14 C15 C12 C11 -4.2(6) . . . . ?
C16 C15 C12 C11 172.7(3) . . . . ?
C30 O8 C31 C32 -73.3(6) . . . . ?
C2 C3 C4 C7 -0.2(6) . . . . ?
C6 C7 C4 C3 -0.7(5) . . . . ?
C8 C7 C4 C3 177.3(3) . . . . ?
C46 C45 C44 C43 -177.7(4) . . . . ?
O9 C43 C44 C45 -63.5(4) . . . . ?
C4 C7 C6 C5 1.5(5) . . . . ?
C8 C7 C6 C5 -176.4(3) . . . . ?
C2 C5 C6 C7 -1.4(5) . . . . ?
N2 C25 C28 C57 0.3(6) . . . . ?
C27 C57 C28 C25 0.8(6) . . . . ?
C29 C57 C28 C25 -175.8(4) . . . . ?
C15 C12 C11 C10 -0.6(6) . . . . ?
C13 C10 C11 C12 4.3(6) . . . . ?
C9 C10 C11 C12 -172.7(4) . . . . ?
C54 O7 C55 C58 -172.9(5) . . . . ?
O8 C31 C32 C33 -151.2(7) . . . . ?
C31 C32 C33 C34 -168.7(7) . . . . ?
C18 C19 C20 C23 0.0(6) . . . . ?
C22 C23 C20 C19 2.2(6) . . . . ?
C24 C23 C20 C19 -175.7(4) . . . . ?
C60 C59 C58 C55 65.7(12) . . . . ?
O7 C55 C58 C59 81.4(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        27.51
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.203
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.070
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1040510'
_audit_update_record             
;
2014-12-22 deposited with the CCDC.
2015-04-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72 H64 Co3 N4 O14'
_chemical_formula_weight         1386.06

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'
Co Co 0.3494 0.9721 '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'

_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                   26.758(9)
_cell_length_b                   10.635(4)
_cell_length_c                   29.565(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 116.906(11)
_cell_angle_gamma                90.00
_cell_volume                     7503(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      1.227
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2868
_exptl_absorpt_coefficient_mu    0.716
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.818
_exptl_absorpt_correction_T_max  0.842
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20350
_diffrn_reflns_av_R_equivalents  0.1262
_diffrn_reflns_av_sigmaI/netI    0.1909
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.71
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6594
_reflns_number_gt                2657
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0158P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6594
_refine_ls_number_parameters     376
_refine_ls_number_restraints     239
_refine_ls_R_factor_all          0.1420
_refine_ls_R_factor_gt           0.0634
_refine_ls_wR_factor_ref         0.1309
_refine_ls_wR_factor_gt          0.1193
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.042
_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 0.4654(3) 0.4772(7) 0.0851(3) 0.0454(19) Uani 1 1 d U . .
C2 C 0.4558(3) 0.5558(7) 0.1230(3) 0.0457(18) Uani 1 1 d U . .
C3 C 0.4622(3) 0.6844(7) 0.1226(3) 0.052(2) Uani 1 1 d U . .
H3 H 0.4745 0.7211 0.1009 0.063 Uiso 1 1 calc R . .
C4 C 0.4391(3) 0.5013(8) 0.1560(3) 0.065(2) Uani 1 1 d U . .
H4 H 0.4357 0.4144 0.1570 0.078 Uiso 1 1 calc R . .
C5 C 0.4272(3) 0.5795(9) 0.1884(3) 0.072(2) Uani 1 1 d U . .
H5 H 0.4153 0.5436 0.2106 0.086 Uiso 1 1 calc R . .
C6 C 0.4503(3) 0.7570(7) 0.1546(3) 0.058(2) Uani 1 1 d U . .
H6 H 0.4542 0.8437 0.1536 0.069 Uiso 1 1 calc R . .
C7 C 0.4328(3) 0.7087(8) 0.1878(3) 0.054(2) Uani 1 1 d U . .
C8 C 0.4168(3) 0.7891(7) 0.2211(2) 0.058(2) Uani 1 1 d U . .
H8A H 0.4370 0.7601 0.2559 0.070 Uiso 1 1 calc R . .
H8B H 0.4281 0.8752 0.2199 0.070 Uiso 1 1 calc R . .
C9 C 0.3443(3) 0.8710(7) 0.2381(2) 0.058(2) Uani 1 1 d U . .
H9A H 0.3040 0.8753 0.2254 0.070 Uiso 1 1 calc R . .
H9B H 0.3574 0.9546 0.2357 0.070 Uiso 1 1 calc R . .
C10 C 0.3704(3) 0.8327(7) 0.2931(3) 0.0492(19) Uani 1 1 d U . .
C11 C 0.3928(3) 0.9227(6) 0.3304(3) 0.051(2) Uani 1 1 d U . .
H11 H 0.3935 1.0066 0.3217 0.061 Uiso 1 1 calc R . .
C12 C 0.3685(3) 0.7113(8) 0.3063(3) 0.067(2) Uani 1 1 d U . .
H12 H 0.3522 0.6508 0.2811 0.080 Uiso 1 1 calc R . .
C13 C 0.3904(3) 0.6762(6) 0.3568(3) 0.056(2) Uani 1 1 d U . .
H13 H 0.3899 0.5923 0.3654 0.068 Uiso 1 1 calc R . .
C14 C 0.4141(3) 0.8882(7) 0.3798(3) 0.053(2) Uani 1 1 d U . .
H14 H 0.4300 0.9498 0.4046 0.064 Uiso 1 1 calc R . .
C15 C 0.4132(3) 0.7674(6) 0.3947(2) 0.0411(17) Uani 1 1 d U . .
C16 C 0.4371(3) 0.7305(8) 0.4487(3) 0.0477(19) Uani 1 1 d U . .
C17 C 0.3241(2) 0.8247(7) 0.1531(2) 0.061(2) Uani 1 1 d U . .
H17A H 0.3355 0.7745 0.1320 0.073 Uiso 1 1 calc R . .
H17B H 0.3327 0.9118 0.1498 0.073 Uiso 1 1 calc R . .
C18 C 0.2617(3) 0.8117(8) 0.1338(2) 0.050(2) Uani 1 1 d U . .
C19 C 0.2260(3) 0.9053(7) 0.1064(3) 0.061(2) Uani 1 1 d U . .
H19 H 0.2406 0.9789 0.1001 0.073 Uiso 1 1 calc R . .
C20 C 0.1683(3) 0.8932(7) 0.0877(3) 0.063(2) Uani 1 1 d U . .
H20 H 0.1448 0.9579 0.0686 0.075 Uiso 1 1 calc R . .
C21 C 0.2386(3) 0.7059(8) 0.1423(3) 0.069(2) Uani 1 1 d U . .
H21 H 0.2620 0.6402 0.1603 0.082 Uiso 1 1 calc R . .
C22 C 0.1813(3) 0.6925(7) 0.1249(3) 0.065(2) Uani 1 1 d U . .
H22 H 0.1669 0.6197 0.1321 0.078 Uiso 1 1 calc R . .
C23 C 0.1459(3) 0.7868(6) 0.0972(2) 0.0378(16) Uani 1 1 d U . .
C24 C 0.0842(3) 0.7740(7) 0.0779(2) 0.0420(18) Uani 1 1 d U . .
C25 C 0.3947(3) 0.1035(7) 0.0726(3) 0.061(2) Uani 1 1 d U . .
H25 H 0.3970 0.1759 0.0911 0.074 Uiso 1 1 calc R . .
C26 C 0.3508(3) 0.0259(7) 0.0616(3) 0.063(2) Uani 1 1 d U . .
H26 H 0.3242 0.0457 0.0726 0.075 Uiso 1 1 calc R . .
C27 C 0.4307(3) -0.0235(7) 0.0347(3) 0.059(2) Uani 1 1 d U . .
H27 H 0.4588 -0.0428 0.0256 0.070 Uiso 1 1 calc R . .
C28 C 0.3871(3) -0.1107(7) 0.0217(2) 0.058(2) Uani 1 1 d U . .
H28 H 0.3867 -0.1853 0.0051 0.070 Uiso 1 1 calc R . .
C29 C 0.3451(3) -0.0815(7) 0.0343(3) 0.051(2) Uani 1 1 d U . .
C30 C 0.2960(3) -0.1691(7) 0.0176(3) 0.051(2) Uani 1 1 d U . .
C31 C 0.2422(3) -0.1265(7) -0.0031(3) 0.068(2) Uani 1 1 d U . .
C32 C 0.3036(3) -0.2942(7) 0.0202(3) 0.066(2) Uani 1 1 d U . .
H32 H 0.3396 -0.3274 0.0336 0.079 Uiso 1 1 calc R . .
C33 C 0.1879 0.0568 -0.0453 0.268 Uani 1 1 d DU . .
H33A H 0.1725 0.1235 -0.0330 0.321 Uiso 1 1 calc R . .
H33B H 0.1590 -0.0059 -0.0620 0.321 Uiso 1 1 calc R . .
C34 C 0.2086 0.1100 -0.0823 0.327 Uani 1 1 d DU . .
H34A H 0.1988 0.0446 -0.1078 0.392 Uiso 1 1 calc R . .
H34B H 0.1826 0.1782 -0.0990 0.392 Uiso 1 1 calc R . .
C35 C 0.2637 0.1596 -0.0778 0.335 Uani 1 1 d DU . .
H35A H 0.2902 0.0905 -0.0659 0.402 Uiso 1 1 calc R . .
H35B H 0.2769 0.2221 -0.0510 0.402 Uiso 1 1 calc R . .
C36 C 0.2685 0.2183 -0.1230 0.450 Uani 1 1 d DU . .
H36A H 0.3065 0.2440 -0.1127 0.540 Uiso 1 1 calc R . .
H36B H 0.2443 0.2902 -0.1348 0.540 Uiso 1 1 calc R . .
H36C H 0.2577 0.1577 -0.1498 0.540 Uiso 1 1 calc R . .
O8 O 0.2353 0.0016 -0.0042 0.135 Uani 1 1 d DU . .
Co1 Co 0.48354(4) 0.22742(8) 0.05279(3) 0.0407(3) Uani 1 1 d . . .
Co2 Co 0.5000 0.5000 0.0000 0.0347(4) Uani 1 2 d S . .
N1 N 0.4352(2) 0.0832(5) 0.0587(2) 0.0481(16) Uani 1 1 d . . .
N2 N 0.3568(2) 0.7862(5) 0.20585(19) 0.0533(17) Uani 1 1 d . . .
O1 O 0.46339(18) 0.3587(4) 0.08874(16) 0.0518(13) Uani 1 1 d . . .
O2 O 0.47245(18) 0.5360(4) 0.05179(16) 0.0510(13) Uani 1 1 d . . .
O3 O 0.43404(17) 0.6189(5) 0.46028(17) 0.0571(14) Uani 1 1 d . . .
O4 O 0.4590(2) 0.8158(4) 0.48122(16) 0.0616(15) Uani 1 1 d . . .
O5 O 0.06411(17) 0.6835(4) 0.09217(16) 0.0504(13) Uani 1 1 d . . .
O6 O 0.05150(17) 0.8528(4) 0.04751(16) 0.0554(14) 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 O2 1.250(7) . ?
C1 O1 1.269(8) . ?
C1 C2 1.512(9) . ?
C2 C4 1.371(8) . ?
C2 C3 1.379(8) . ?
C3 C6 1.364(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.411(9) . ?
C4 H4 0.9300 . ?
C5 C7 1.384(9) . ?
C5 H5 0.9300 . ?
C6 C7 1.365(9) . ?
C6 H6 0.9300 . ?
C7 C8 1.504(9) . ?
C8 N2 1.459(7) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 N2 1.457(7) . ?
C9 C10 1.507(8) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C12 1.356(9) . ?
C10 C11 1.375(8) . ?
C11 C14 1.358(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.385(8) . ?
C12 H12 0.9300 . ?
C13 C15 1.396(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.362(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.480(8) . ?
C16 O3 1.248(8) . ?
C16 O4 1.256(7) . ?
C17 N2 1.459(7) . ?
C17 C18 1.507(8) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C21 1.361(9) . ?
C18 C19 1.363(8) . ?
C19 C20 1.389(8) . ?
C19 H19 0.9300 . ?
C20 C23 1.369(8) . ?
C20 H20 0.9300 . ?
C21 C22 1.386(8) . ?
C21 H21 0.9300 . ?
C22 C23 1.368(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.490(8) . ?
C24 O6 1.250(7) . ?
C24 O5 1.264(7) . ?
C24 Co1 2.497(7) 3_455 ?
C25 N1 1.340(8) . ?
C25 C26 1.350(8) . ?
C25 H25 0.9300 . ?
C26 C29 1.366(9) . ?
C26 H26 0.9300 . ?
C27 N1 1.315(8) . ?
C27 C28 1.400(8) . ?
C27 H27 0.9300 . ?
C28 C29 1.372(9) . ?
C28 H28 0.9300 . ?
C29 C30 1.499(8) . ?
C30 C32 1.343(9) . ?
C30 C31 1.361(9) . ?
C31 O8 1.373(8) . ?
C31 C32 1.381(9) 7_545 ?
C32 C31 1.381(9) 7_545 ?
C32 H32 0.9300 . ?
C33 O8 1.4256 . ?
C33 C34 1.5428 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.5146 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.5305 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
Co1 O4 1.965(4) 6_565 ?
Co1 O1 1.972(5) . ?
Co1 O5 1.988(4) 3_545 ?
Co1 N1 2.063(5) . ?
Co1 O6 2.316(4) 3_545 ?
Co1 C24 2.497(7) 3_545 ?
Co2 O2 2.014(4) . ?
Co2 O2 2.014(4) 5_665 ?
Co2 O3 2.054(4) 6_565 ?
Co2 O3 2.054(4) 2_655 ?
Co2 O6 2.138(4) 7_565 ?
Co2 O6 2.138(4) 3_545 ?
O3 Co2 2.054(4) 2_655 ?
O4 Co1 1.965(4) 6_566 ?
O5 Co1 1.988(4) 3_455 ?
O6 Co2 2.138(4) 3_455 ?
O6 Co1 2.316(4) 3_455 ?

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
O2 C1 O1 126.3(7) . . ?
O2 C1 C2 116.4(7) . . ?
O1 C1 C2 117.2(7) . . ?
C4 C2 C3 120.5(7) . . ?
C4 C2 C1 120.9(7) . . ?
C3 C2 C1 118.6(7) . . ?
C6 C3 C2 119.2(7) . . ?
C6 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C2 C4 C5 118.7(8) . . ?
C2 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
C7 C5 C4 121.1(8) . . ?
C7 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C7 C6 C3 123.3(8) . . ?
C7 C6 H6 118.4 . . ?
C3 C6 H6 118.4 . . ?
C6 C7 C5 117.3(8) . . ?
C6 C7 C8 123.3(8) . . ?
C5 C7 C8 119.4(8) . . ?
N2 C8 C7 112.7(5) . . ?
N2 C8 H8A 109.1 . . ?
C7 C8 H8A 109.1 . . ?
N2 C8 H8B 109.1 . . ?
C7 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
N2 C9 C10 114.1(6) . . ?
N2 C9 H9A 108.7 . . ?
C10 C9 H9A 108.7 . . ?
N2 C9 H9B 108.7 . . ?
C10 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
C12 C10 C11 119.5(7) . . ?
C12 C10 C9 120.5(7) . . ?
C11 C10 C9 119.8(7) . . ?
C14 C11 C10 119.5(7) . . ?
C14 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C10 C12 C13 120.9(7) . . ?
C10 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C12 C13 C15 119.7(7) . . ?
C12 C13 H13 120.1 . . ?
C15 C13 H13 120.1 . . ?
C11 C14 C15 122.9(6) . . ?
C11 C14 H14 118.6 . . ?
C15 C14 H14 118.6 . . ?
C14 C15 C13 117.4(6) . . ?
C14 C15 C16 122.5(6) . . ?
C13 C15 C16 120.1(7) . . ?
O3 C16 O4 122.9(7) . . ?
O3 C16 C15 119.8(7) . . ?
O4 C16 C15 117.3(7) . . ?
N2 C17 C18 113.9(6) . . ?
N2 C17 H17A 108.8 . . ?
C18 C17 H17A 108.8 . . ?
N2 C17 H17B 108.8 . . ?
C18 C17 H17B 108.8 . . ?
H17A C17 H17B 107.7 . . ?
C21 C18 C19 117.3(7) . . ?
C21 C18 C17 121.6(7) . . ?
C19 C18 C17 121.1(7) . . ?
C18 C19 C20 121.5(7) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 H19 119.3 . . ?
C23 C20 C19 120.4(7) . . ?
C23 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C18 C21 C22 122.4(7) . . ?
C18 C21 H21 118.8 . . ?
C22 C21 H21 118.8 . . ?
C23 C22 C21 119.7(7) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C22 C23 C20 118.8(6) . . ?
C22 C23 C24 120.6(6) . . ?
C20 C23 C24 120.7(6) . . ?
O6 C24 O5 119.1(6) . . ?
O6 C24 C23 120.5(7) . . ?
O5 C24 C23 120.4(6) . . ?
O6 C24 Co1 67.0(4) . 3_455 ?
O5 C24 Co1 52.0(3) . 3_455 ?
C23 C24 Co1 172.4(5) . 3_455 ?
N1 C25 C26 124.3(7) . . ?
N1 C25 H25 117.8 . . ?
C26 C25 H25 117.8 . . ?
C25 C26 C29 120.5(7) . . ?
C25 C26 H26 119.8 . . ?
C29 C26 H26 119.8 . . ?
N1 C27 C28 125.6(7) . . ?
N1 C27 H27 117.2 . . ?
C28 C27 H27 117.2 . . ?
C29 C28 C27 117.3(7) . . ?
C29 C28 H28 121.4 . . ?
C27 C28 H28 121.4 . . ?
C26 C29 C28 117.6(7) . . ?
C26 C29 C30 124.2(7) . . ?
C28 C29 C30 118.3(7) . . ?
C32 C30 C31 117.2(7) . . ?
C32 C30 C29 120.7(7) . . ?
C31 C30 C29 122.1(8) . . ?
C30 C31 O8 116.4(7) . . ?
C30 C31 C32 123.0(7) . 7_545 ?
O8 C31 C32 120.6(7) . 7_545 ?
C30 C32 C31 119.9(7) . 7_545 ?
C30 C32 H32 120.1 . . ?
C31 C32 H32 120.1 7_545 . ?
O8 C33 C34 106.7 . . ?
O8 C33 H33A 110.4 . . ?
C34 C33 H33A 110.4 . . ?
O8 C33 H33B 110.4 . . ?
C34 C33 H33B 110.4 . . ?
H33A C33 H33B 108.6 . . ?
C35 C34 C33 135.6 . . ?
C35 C34 H34A 103.3 . . ?
C33 C34 H34A 103.3 . . ?
C35 C34 H34B 103.3 . . ?
C33 C34 H34B 103.3 . . ?
H34A C34 H34B 105.2 . . ?
C34 C35 C36 121.8 . . ?
C34 C35 H35A 106.9 . . ?
C36 C35 H35A 106.9 . . ?
C34 C35 H35B 106.9 . . ?
C36 C35 H35B 106.9 . . ?
H35A C35 H35B 106.7 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C31 O8 C33 119.2(3) . . ?
O4 Co1 O1 135.0(2) 6_565 . ?
O4 Co1 O5 108.7(2) 6_565 3_545 ?
O1 Co1 O5 109.84(18) . 3_545 ?
O4 Co1 N1 90.1(2) 6_565 . ?
O1 Co1 N1 98.4(2) . . ?
O5 Co1 N1 109.3(2) 3_545 . ?
O4 Co1 O6 87.22(18) 6_565 3_545 ?
O1 Co1 O6 92.49(17) . 3_545 ?
O5 Co1 O6 59.89(16) 3_545 3_545 ?
N1 Co1 O6 167.0(2) . 3_545 ?
O4 Co1 C24 99.0(2) 6_565 3_545 ?
O1 Co1 C24 102.7(2) . 3_545 ?
O5 Co1 C24 30.10(18) 3_545 3_545 ?
N1 Co1 C24 139.0(2) . 3_545 ?
O6 Co1 C24 29.79(17) 3_545 3_545 ?
O2 Co2 O2 180.00(19) . 5_665 ?
O2 Co2 O3 92.08(18) . 6_565 ?
O2 Co2 O3 87.92(18) 5_665 6_565 ?
O2 Co2 O3 87.92(18) . 2_655 ?
O2 Co2 O3 92.08(18) 5_665 2_655 ?
O3 Co2 O3 180.0 6_565 2_655 ?
O2 Co2 O6 90.65(18) . 7_565 ?
O2 Co2 O6 89.35(18) 5_665 7_565 ?
O3 Co2 O6 86.78(18) 6_565 7_565 ?
O3 Co2 O6 93.22(18) 2_655 7_565 ?
O2 Co2 O6 89.35(18) . 3_545 ?
O2 Co2 O6 90.65(18) 5_665 3_545 ?
O3 Co2 O6 93.22(18) 6_565 3_545 ?
O3 Co2 O6 86.78(18) 2_655 3_545 ?
O6 Co2 O6 179.999(1) 7_565 3_545 ?
C27 N1 C25 114.5(6) . . ?
C27 N1 Co1 120.3(5) . . ?
C25 N1 Co1 122.1(5) . . ?
C8 N2 C9 109.4(5) . . ?
C8 N2 C17 111.6(5) . . ?
C9 N2 C17 108.7(5) . . ?
C1 O1 Co1 128.7(5) . . ?
C1 O2 Co2 137.8(5) . . ?
C16 O3 Co2 126.7(4) . 2_655 ?
C16 O4 Co1 117.8(5) . 6_566 ?
C24 O5 Co1 97.9(4) . 3_455 ?
C24 O6 Co2 175.0(5) . 3_455 ?
C24 O6 Co1 83.2(4) . 3_455 ?
Co2 O6 Co1 99.99(16) 3_455 3_455 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C1 C2 C4 169.8(6) . . . . ?
O1 C1 C2 C4 -7.4(10) . . . . ?
O2 C1 C2 C3 -7.9(9) . . . . ?
O1 C1 C2 C3 174.8(6) . . . . ?
C4 C2 C3 C6 -1.7(11) . . . . ?
C1 C2 C3 C6 176.0(6) . . . . ?
C3 C2 C4 C5 1.7(11) . . . . ?
C1 C2 C4 C5 -175.9(6) . . . . ?
C2 C4 C5 C7 -1.0(12) . . . . ?
C2 C3 C6 C7 0.9(11) . . . . ?
C3 C6 C7 C5 -0.2(11) . . . . ?
C3 C6 C7 C8 -176.7(6) . . . . ?
C4 C5 C7 C6 0.2(11) . . . . ?
C4 C5 C7 C8 176.9(6) . . . . ?
C6 C7 C8 N2 109.8(8) . . . . ?
C5 C7 C8 N2 -66.7(9) . . . . ?
N2 C9 C10 C12 -44.8(9) . . . . ?
N2 C9 C10 C11 139.9(7) . . . . ?
C12 C10 C11 C14 1.8(11) . . . . ?
C9 C10 C11 C14 177.1(6) . . . . ?
C11 C10 C12 C13 -2.1(11) . . . . ?
C9 C10 C12 C13 -177.4(6) . . . . ?
C10 C12 C13 C15 2.1(11) . . . . ?
C10 C11 C14 C15 -1.5(11) . . . . ?
C11 C14 C15 C13 1.5(10) . . . . ?
C11 C14 C15 C16 179.3(6) . . . . ?
C12 C13 C15 C14 -1.8(10) . . . . ?
C12 C13 C15 C16 -179.6(6) . . . . ?
C14 C15 C16 O3 178.4(6) . . . . ?
C13 C15 C16 O3 -3.9(9) . . . . ?
C14 C15 C16 O4 -0.5(9) . . . . ?
C13 C15 C16 O4 177.2(6) . . . . ?
N2 C17 C18 C21 -46.2(9) . . . . ?
N2 C17 C18 C19 134.7(7) . . . . ?
C21 C18 C19 C20 -0.3(11) . . . . ?
C17 C18 C19 C20 178.9(6) . . . . ?
C18 C19 C20 C23 1.2(11) . . . . ?
C19 C18 C21 C22 -1.1(11) . . . . ?
C17 C18 C21 C22 179.7(6) . . . . ?
C18 C21 C22 C23 1.5(12) . . . . ?
C21 C22 C23 C20 -0.6(11) . . . . ?
C21 C22 C23 C24 179.5(6) . . . . ?
C19 C20 C23 C22 -0.7(11) . . . . ?
C19 C20 C23 C24 179.2(6) . . . . ?
C22 C23 C24 O6 -171.2(7) . . . . ?
C20 C23 C24 O6 8.9(10) . . . . ?
C22 C23 C24 O5 9.2(10) . . . . ?
C20 C23 C24 O5 -170.7(6) . . . . ?
C22 C23 C24 Co1 11(4) . . . 3_455 ?
C20 C23 C24 Co1 -169(3) . . . 3_455 ?
N1 C25 C26 C29 -0.3(12) . . . . ?
N1 C27 C28 C29 1.0(11) . . . . ?
C25 C26 C29 C28 4.0(11) . . . . ?
C25 C26 C29 C30 -176.2(7) . . . . ?
C27 C28 C29 C26 -4.3(10) . . . . ?
C27 C28 C29 C30 175.9(6) . . . . ?
C26 C29 C30 C32 -138.7(8) . . . . ?
C28 C29 C30 C32 41.1(10) . . . . ?
C26 C29 C30 C31 44.8(11) . . . . ?
C28 C29 C30 C31 -135.4(8) . . . . ?
C32 C30 C31 O8 178.4(6) . . . . ?
C29 C30 C31 O8 -5.1(11) . . . . ?
C32 C30 C31 C32 1.2(14) . . . 7_545 ?
C29 C30 C31 C32 177.8(7) . . . 7_545 ?
C31 C30 C32 C31 -1.1(13) . . . 7_545 ?
C29 C30 C32 C31 -177.8(7) . . . 7_545 ?
O8 C33 C34 C35 -27.7 . . . . ?
C33 C34 C35 C36 -174.0 . . . . ?
C30 C31 O8 C33 147.0(5) . . . . ?
C32 C31 O8 C33 -35.8(8) 7_545 . . . ?
C34 C33 O8 C31 -100.6(4) . . . . ?
C28 C27 N1 C25 2.6(11) . . . . ?
C28 C27 N1 Co1 -157.9(5) . . . . ?
C26 C25 N1 C27 -3.0(11) . . . . ?
C26 C25 N1 Co1 157.1(6) . . . . ?
O4 Co1 N1 C27 37.2(5) 6_565 . . . ?
O1 Co1 N1 C27 172.8(5) . . . . ?
O5 Co1 N1 C27 -72.7(6) 3_545 . . . ?
O6 Co1 N1 C27 -40.5(12) 3_545 . . . ?
C24 Co1 N1 C27 -66.6(6) 3_545 . . . ?
O4 Co1 N1 C25 -121.8(6) 6_565 . . . ?
O1 Co1 N1 C25 13.8(6) . . . . ?
O5 Co1 N1 C25 128.4(5) 3_545 . . . ?
O6 Co1 N1 C25 160.5(7) 3_545 . . . ?
C24 Co1 N1 C25 134.5(5) 3_545 . . . ?
C7 C8 N2 C9 -177.1(6) . . . . ?
C7 C8 N2 C17 -56.7(8) . . . . ?
C10 C9 N2 C8 -64.5(8) . . . . ?
C10 C9 N2 C17 173.4(6) . . . . ?
C18 C17 N2 C8 174.4(6) . . . . ?
C18 C17 N2 C9 -64.8(8) . . . . ?
O2 C1 O1 Co1 12.1(10) . . . . ?
C2 C1 O1 Co1 -170.9(4) . . . . ?
O4 Co1 O1 C1 -57.8(6) 6_565 . . . ?
O5 Co1 O1 C1 89.6(6) 3_545 . . . ?
N1 Co1 O1 C1 -156.3(5) . . . . ?
O6 Co1 O1 C1 30.8(5) 3_545 . . . ?
C24 Co1 O1 C1 59.1(6) 3_545 . . . ?
O1 C1 O2 Co2 -17.0(12) . . . . ?
C2 C1 O2 Co2 166.0(4) . . . . ?
O2 Co2 O2 C1 -173(4) 5_665 . . . ?
O3 Co2 O2 C1 65.2(7) 6_565 . . . ?
O3 Co2 O2 C1 -114.8(7) 2_655 . . . ?
O6 Co2 O2 C1 152.0(7) 7_565 . . . ?
O6 Co2 O2 C1 -28.0(7) 3_545 . . . ?
O4 C16 O3 Co2 -63.5(9) . . . 2_655 ?
C15 C16 O3 Co2 117.6(6) . . . 2_655 ?
O3 C16 O4 Co1 -5.4(9) . . . 6_566 ?
C15 C16 O4 Co1 173.5(4) . . . 6_566 ?
O6 C24 O5 Co1 0.1(7) . . . 3_455 ?
C23 C24 O5 Co1 179.7(5) . . . 3_455 ?
O5 C24 O6 Co2 129(5) . . . 3_455 ?
C23 C24 O6 Co2 -50(6) . . . 3_455 ?
Co1 C24 O6 Co2 130(6) 3_455 . . 3_455 ?
O5 C24 O6 Co1 -0.1(6) . . . 3_455 ?
C23 C24 O6 Co1 -179.7(6) . . . 3_455 ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.863
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.075
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 0.026 0.702 0.250 817 95 ' '
2 0.034 0.247 0.750 817 95 ' '
_platon_squeeze_details          
;
;
