# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2013


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# 
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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 
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data_1
_database_code_depnum_ccdc_archive 'CCDC 868337'
#TrackingRef '1.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H91 Co10 N12 Na O56'
_chemical_formula_weight         2248.54

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'
Na Na 0.0362 0.0249 '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           Trigonal
_symmetry_space_group_name_H-M   R-3m

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

_cell_length_a                   12.9495(13)
_cell_length_b                   12.9495(13)
_cell_length_c                   39.924(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     5797.9(15)
_cell_formula_units_Z            3
_cell_measurement_temperature    113
_cell_measurement_reflns_used    6438
_cell_measurement_theta_min      1.9
_cell_measurement_theta_max      27.9

_exptl_crystal_description       prism
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.932
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3431
_exptl_absorpt_coefficient_mu    2.214
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.788
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      113
_diffrn_source_power             1.2
_diffrn_source_voltage           50.0
_diffrn_source_current           24.0
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           'Mo K\a'
_diffrn_source                   'Rotating Anode'
_diffrn_radiation_monochromator  Multilayer
_diffrn_measurement_specimen_support Fiber
_diffrn_detector                 CCD
_diffrn_measurement_device       
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  
;
Rigaku Saturn724+ (2x2 bin mode)
;
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15204
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_sigmaI/netI    0.0195
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_theta_min         2.73
_diffrn_reflns_theta_max         25.00
_reflns_number_total             1302
_reflns_number_gt                1265
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0595P)^2^+49.3954P] where P=(Fo^2^+2Fc^2^)/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         1302
_refine_ls_number_parameters     137
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0411
_refine_ls_wR_factor_ref         0.1094
_refine_ls_wR_factor_gt          0.1080
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_restrained_S_all      1.119
_refine_ls_shift/su_max          0.005
_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 0.9359(4) 0.8717(8) 0.16075(18) 0.059(2) Uani 1 2 d S . .
H1A H 0.8650 0.8248 0.1478 0.088 Uiso 0.50 1 calc PR . .
H1B H 0.9147 0.8710 0.1838 0.088 Uiso 0.50 1 calc PR . .
H1C H 0.9876 0.8389 0.1588 0.088 Uiso 0.50 1 calc PR . .
C2 C 1.0000 1.0000 0.1478(2) 0.035(3) Uani 1 6 d S . .
C3 C 1.0000 1.0000 0.1099(3) 0.033(2) Uani 1 6 d S . .
C10 C 0.5506(4) 1.2753(2) 0.08116(11) 0.0137(10) Uani 1 2 d S . .
C11 C 0.3674(3) 1.0871(3) 0.09029(8) 0.0170(7) Uani 1 1 d . . .
H11A H 0.2856 1.0626 0.0961 0.014(9) Uiso 1 1 calc R . .
H11B H 0.4045 1.0764 0.1101 0.014(10) Uiso 1 1 calc R . .
C13 C 0.3653(3) 1.0034(3) 0.06332(8) 0.0154(7) Uani 1 1 d . . .
Co1 Co 0.25345(3) 0.74655(3) 0.040596(15) 0.0131(2) Uani 1 2 d S . .
Co2 Co 0.5000 1.0000 0.0000 0.0118(3) Uani 1 4 d S . .
Co3 Co 0.0000 0.0000 0.0000 0.0134(4) Uani 1 12 d S . .
N1 N 0.60490(18) 1.39510(18) 0.08104(10) 0.0142(8) Uani 1 2 d S . .
N2 N 0.4288(4) 1.21440(18) 0.08229(10) 0.0150(9) Uani 1 2 d S . .
Na1 Na 0.3333 0.6667 0.1667 0.0563(19) Uani 1 12 d S . .
O1 O 0.3333 0.6667 0.06627(16) 0.0134(12) Uani 1 6 d S . .
O2 O 0.41106(15) 0.8221(3) 0.01184(10) 0.0129(7) Uani 1 2 d S . .
O3 O 0.4022(2) 1.0418(2) 0.03428(6) 0.0158(5) Uani 1 1 d . . .
O5 O 0.3224(2) 0.8965(2) 0.07256(6) 0.0206(6) Uani 1 1 d . . .
O7 O 0.9599(6) 0.9199(11) 0.0912(3) 0.035(3) Uani 0.33 2 d SP . .
O8 O 1.0578(6) 1.1156(12) 0.0990(3) 0.032(3) Uani 0.33 2 d SP . .
O1W O 0.0265(4) 0.1393(4) 0.03206(12) 0.0197(10) Uani 0.50 1 d P . .
O2W O 0.4217(4) 0.8434(7) 0.13187(19) 0.099(3) Uani 1 2 d S . .
O3W O 0.17961(15) 0.82039(15) 0.00693(8) 0.0153(7) Uani 1 2 d S . .
O4W O 0.1732(7) 0.3464(14) 0.1350(3) 0.053(4) Uani 0.33 2 d SP . .
H2 H 0.400(2) 0.800(5) -0.0034(14) 0.004(15) Uiso 1 2 d S . .
H1 H 0.3333 0.6667 0.084(3) 0.01(3) Uiso 1 6 d S . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.079(5) 0.058(5) 0.031(4) 0.014(4) 0.0070(18) 0.029(3)
C2 0.048(4) 0.048(4) 0.008(4) 0.000 0.000 0.024(2)
C3 0.041(4) 0.041(4) 0.016(5) 0.000 0.000 0.0205(19)
C10 0.016(2) 0.0173(18) 0.007(2) -0.0009(9) -0.0017(18) 0.0080(12)
C11 0.0178(18) 0.0171(18) 0.0152(16) 0.0015(14) 0.0029(14) 0.0081(15)
C13 0.0126(16) 0.0175(18) 0.0167(17) -0.0016(14) -0.0019(13) 0.0079(14)
Co1 0.0132(3) 0.0132(3) 0.0133(4) -0.00063(12) 0.00063(12) 0.0069(3)
Co2 0.0125(4) 0.0118(5) 0.0107(5) 0.0007(3) 0.00035(16) 0.0059(2)
Co3 0.0148(5) 0.0148(5) 0.0106(8) 0.000 0.000 0.0074(3)
N1 0.0155(15) 0.0155(15) 0.0120(19) 0.0010(8) -0.0010(8) 0.0079(18)
N2 0.015(2) 0.0146(15) 0.0158(19) 0.0006(8) 0.0013(16) 0.0073(11)
Na1 0.065(3) 0.065(3) 0.039(4) 0.000 0.000 0.0325(15)
O1 0.015(2) 0.015(2) 0.010(3) 0.000 0.000 0.0076(10)
O2 0.0133(13) 0.0138(18) 0.0116(18) -0.0033(15) -0.0017(7) 0.0069(9)
O3 0.0181(13) 0.0170(13) 0.0126(11) 0.0008(10) 0.0020(10) 0.0090(11)
O5 0.0281(15) 0.0156(13) 0.0176(12) -0.0004(10) 0.0026(11) 0.0105(11)
O7 0.056(7) 0.032(7) 0.010(5) 0.000(5) 0.000(3) 0.016(4)
O8 0.039(6) 0.027(7) 0.027(6) -0.004(6) -0.002(3) 0.014(3)
O1W 0.025(2) 0.017(2) 0.017(2) -0.002(2) 0.001(2) 0.010(2)
O2W 0.125(5) 0.085(5) 0.073(5) 0.026(4) 0.013(2) 0.042(3)
O3W 0.0149(13) 0.0149(13) 0.0179(17) 0.0003(7) -0.0003(7) 0.0087(15)
O4W 0.079(9) 0.063(10) 0.012(6) 0.007(6) 0.004(3) 0.032(5)

_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 C2 1.528(9) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.513(13) . ?
C2 C1 1.528(9) 2_765 ?
C2 C1 1.528(9) 3_675 ?
C3 O7 1.169(14) . ?
C3 O7 1.169(14) 2_765 ?
C3 O7 1.169(14) 3_675 ?
C3 O8 1.368(13) 2_765 ?
C3 O8 1.368(13) 3_675 ?
C3 O8 1.368(13) . ?
C10 N1 1.345(3) 2_775 ?
C10 N1 1.345(3) . ?
C10 N2 1.367(7) . ?
C11 N2 1.463(4) . ?
C11 C13 1.518(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C13 O3 1.258(4) . ?
C13 O5 1.261(4) . ?
Co1 O1 2.064(3) . ?
Co1 O2 2.108(2) 2_665 ?
Co1 O2 2.108(2) . ?
Co1 O5 2.113(2) 22_665 ?
Co1 O5 2.113(2) . ?
Co1 O3W 2.133(3) . ?
Co2 O2 2.050(3) . ?
Co2 O2 2.050(3) 19_675 ?
Co2 O3 2.111(2) 24 ?
Co2 O3 2.111(2) 6_675 ?
Co2 O3 2.111(2) 19_675 ?
Co2 O3 2.111(2) . ?
Co3 O1W 2.095(5) . ?
Co3 O1W 2.095(5) 24 ?
Co3 O1W 2.095(5) 6 ?
Co3 O1W 2.095(5) 19 ?
Co3 O1W 2.095(5) 21 ?
Co3 O1W 2.095(5) 3 ?
Co3 O1W 2.095(5) 20 ?
Co3 O1W 2.095(5) 2 ?
Co3 O1W 2.095(5) 4 ?
Co3 O1W 2.095(5) 5 ?
Co3 O1W 2.095(5) 23 ?
Co3 O1W 2.095(5) 22 ?
N1 C10 1.345(3) 3_575 ?
N2 C11 1.463(4) 23_575 ?
O1 Co1 2.064(3) 2_665 ?
O1 Co1 2.064(3) 3_565 ?
O1 H1 0.71(10) . ?
O2 Co1 2.108(2) 3_565 ?
O2 H2 0.66(5) . ?
O7 O8 1.192(10) 3_675 ?
O7 O8 1.192(10) 2_765 ?
O7 O7 1.56(2) 2_765 ?
O7 O7 1.56(2) 3_675 ?
O8 O7 1.192(10) 2_765 ?
O8 O7 1.192(10) 3_675 ?
O1W O1W 1.118(10) 24 ?

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
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 C1 109.8(4) . . ?
C3 C2 C1 109.8(4) . 2_765 ?
C1 C2 C1 109.2(4) . 2_765 ?
C3 C2 C1 109.8(4) . 3_675 ?
C1 C2 C1 109.2(4) . 3_675 ?
C1 C2 C1 109.2(4) 2_765 3_675 ?
O7 C3 O7 83.5(10) . 2_765 ?
O7 C3 O7 83.5(10) . 3_675 ?
O7 C3 O7 83.4(10) 2_765 3_675 ?
O7 C3 O8 55.4(4) . 2_765 ?
O7 C3 O8 121.6(11) 2_765 2_765 ?
O7 C3 O8 55.4(4) 3_675 2_765 ?
O7 C3 O8 55.4(4) . 3_675 ?
O7 C3 O8 55.4(4) 2_765 3_675 ?
O7 C3 O8 121.6(11) 3_675 3_675 ?
O8 C3 O8 110.3(6) 2_765 3_675 ?
O7 C3 O8 121.6(11) . . ?
O7 C3 O8 55.4(4) 2_765 . ?
O7 C3 O8 55.4(4) 3_675 . ?
O8 C3 O8 110.3(6) 2_765 . ?
O8 C3 O8 110.3(6) 3_675 . ?
O7 C3 C2 129.8(7) . . ?
O7 C3 C2 129.8(7) 2_765 . ?
O7 C3 C2 129.8(7) 3_675 . ?
O8 C3 C2 108.6(7) 2_765 . ?
O8 C3 C2 108.6(7) 3_675 . ?
O8 C3 C2 108.6(7) . . ?
N1 C10 N1 126.2(5) 2_775 . ?
N1 C10 N2 116.9(2) 2_775 . ?
N1 C10 N2 116.9(2) . . ?
N2 C11 C13 117.1(3) . . ?
N2 C11 H11A 108.0 . . ?
C13 C11 H11A 108.0 . . ?
N2 C11 H11B 108.0 . . ?
C13 C11 H11B 108.0 . . ?
H11A C11 H11B 107.3 . . ?
O3 C13 O5 125.1(3) . . ?
O3 C13 C11 120.2(3) . . ?
O5 C13 C11 114.6(3) . . ?
O1 Co1 O2 83.78(13) . 2_665 ?
O1 Co1 O2 83.78(13) . . ?
O2 Co1 O2 91.5(2) 2_665 . ?
O1 Co1 O5 94.21(14) . 22_665 ?
O2 Co1 O5 92.08(12) 2_665 22_665 ?
O2 Co1 O5 175.70(12) . 22_665 ?
O1 Co1 O5 94.21(14) . . ?
O2 Co1 O5 175.70(12) 2_665 . ?
O2 Co1 O5 92.08(12) . . ?
O5 Co1 O5 84.26(14) 22_665 . ?
O1 Co1 O3W 170.71(19) . . ?
O2 Co1 O3W 89.75(10) 2_665 . ?
O2 Co1 O3W 89.75(10) . . ?
O5 Co1 O3W 92.67(10) 22_665 . ?
O5 Co1 O3W 92.67(10) . . ?
O2 Co2 O2 180.0 . 19_675 ?
O2 Co2 O3 93.84(10) . 24 ?
O2 Co2 O3 86.17(10) 19_675 24 ?
O2 Co2 O3 86.16(10) . 6_675 ?
O2 Co2 O3 93.83(10) 19_675 6_675 ?
O3 Co2 O3 180.00(9) 24 6_675 ?
O2 Co2 O3 86.16(10) . 19_675 ?
O2 Co2 O3 93.83(10) 19_675 19_675 ?
O3 Co2 O3 86.50(13) 24 19_675 ?
O3 Co2 O3 93.50(13) 6_675 19_675 ?
O2 Co2 O3 93.84(10) . . ?
O2 Co2 O3 86.17(10) 19_675 . ?
O3 Co2 O3 93.50(13) 24 . ?
O3 Co2 O3 86.50(13) 6_675 . ?
O3 Co2 O3 180.0 19_675 . ?
O1W Co3 O1W 30.9(3) . 24 ?
O1W Co3 O1W 149.1(3) . 6 ?
O1W Co3 O1W 180.0(3) 24 6 ?
O1W Co3 O1W 179.998(1) . 19 ?
O1W Co3 O1W 149.1(3) 24 19 ?
O1W Co3 O1W 30.9(3) 6 19 ?
O1W Co3 O1W 93.42(19) . 21 ?
O1W Co3 O1W 118.4(3) 24 21 ?
O1W Co3 O1W 61.6(3) 6 21 ?
O1W Co3 O1W 86.58(19) 19 21 ?
O1W Co3 O1W 86.58(19) . 3 ?
O1W Co3 O1W 61.6(3) 24 3 ?
O1W Co3 O1W 118.4(3) 6 3 ?
O1W Co3 O1W 93.42(19) 19 3 ?
O1W Co3 O1W 180.0(3) 21 3 ?
O1W Co3 O1W 93.42(19) . 20 ?
O1W Co3 O1W 77.7(3) 24 20 ?
O1W Co3 O1W 102.3(3) 6 20 ?
O1W Co3 O1W 86.58(19) 19 20 ?
O1W Co3 O1W 86.58(19) 21 20 ?
O1W Co3 O1W 93.42(19) 3 20 ?
O1W Co3 O1W 86.58(19) . 2 ?
O1W Co3 O1W 102.3(3) 24 2 ?
O1W Co3 O1W 77.7(3) 6 2 ?
O1W Co3 O1W 93.42(19) 19 2 ?
O1W Co3 O1W 93.42(19) 21 2 ?
O1W Co3 O1W 86.58(19) 3 2 ?
O1W Co3 O1W 180.0(5) 20 2 ?
O1W Co3 O1W 118.4(3) . 4 ?
O1W Co3 O1W 93.42(19) 24 4 ?
O1W Co3 O1W 86.58(19) 6 4 ?
O1W Co3 O1W 61.6(3) 19 4 ?
O1W Co3 O1W 102.3(3) 21 4 ?
O1W Co3 O1W 77.7(3) 3 4 ?
O1W Co3 O1W 30.9(3) 20 4 ?
O1W Co3 O1W 149.1(3) 2 4 ?
O1W Co3 O1W 77.7(3) . 5 ?
O1W Co3 O1W 93.42(19) 24 5 ?
O1W Co3 O1W 86.58(19) 6 5 ?
O1W Co3 O1W 102.3(3) 19 5 ?
O1W Co3 O1W 30.9(3) 21 5 ?
O1W Co3 O1W 149.1(3) 3 5 ?
O1W Co3 O1W 61.6(3) 20 5 ?
O1W Co3 O1W 118.4(3) 2 5 ?
O1W Co3 O1W 86.58(19) 4 5 ?
O1W Co3 O1W 102.3(3) . 23 ?
O1W Co3 O1W 86.58(19) 24 23 ?
O1W Co3 O1W 93.42(19) 6 23 ?
O1W Co3 O1W 77.7(3) 19 23 ?
O1W Co3 O1W 149.1(3) 21 23 ?
O1W Co3 O1W 30.9(3) 3 23 ?
O1W Co3 O1W 118.4(3) 20 23 ?
O1W Co3 O1W 61.6(3) 2 23 ?
O1W Co3 O1W 93.42(19) 4 23 ?
O1W Co3 O1W 180.0(3) 5 23 ?
O1W Co3 O1W 61.6(3) . 22 ?
O1W Co3 O1W 86.58(19) 24 22 ?
O1W Co3 O1W 93.42(19) 6 22 ?
O1W Co3 O1W 118.4(3) 19 22 ?
O1W Co3 O1W 77.7(3) 21 22 ?
O1W Co3 O1W 102.3(3) 3 22 ?
O1W Co3 O1W 149.1(3) 20 22 ?
O1W Co3 O1W 30.9(3) 2 22 ?
O1W Co3 O1W 180.0(3) 4 22 ?
O1W Co3 O1W 93.42(19) 5 22 ?
O1W Co3 O1W 86.58(19) 23 22 ?
C10 N1 C10 113.8(5) 3_575 . ?
C10 N2 C11 118.5(2) . 23_575 ?
C10 N2 C11 118.5(2) . . ?
C11 N2 C11 117.5(4) 23_575 . ?
Co1 O1 Co1 97.5(2) . 2_665 ?
Co1 O1 Co1 97.5(2) . 3_565 ?
Co1 O1 Co1 97.5(2) 2_665 3_565 ?
Co1 O1 H1 119.78(16) . . ?
Co1 O1 H1 119.78(16) 2_665 . ?
Co1 O1 H1 119.78(15) 3_565 . ?
Co2 O2 Co1 121.11(12) . . ?
Co2 O2 Co1 121.11(12) . 3_565 ?
Co1 O2 Co1 94.80(15) . 3_565 ?
Co2 O2 H2 99(5) . . ?
Co1 O2 H2 111(3) . . ?
Co1 O2 H2 110(3) 3_565 . ?
C13 O3 Co2 130.8(2) . . ?
C13 O5 Co1 125.7(2) . . ?
C3 O7 O8 70.8(8) . 3_675 ?
C3 O7 O8 70.8(8) . 2_765 ?
O8 O7 O8 140.8(16) 3_675 2_765 ?
C3 O7 O7 48.3(5) . 2_765 ?
O8 O7 O7 49.2(7) 3_675 2_765 ?
O8 O7 O7 106.8(8) 2_765 2_765 ?
C3 O7 O7 48.3(5) . 3_675 ?
O8 O7 O7 106.8(8) 3_675 3_675 ?
O8 O7 O7 49.2(7) 2_765 3_675 ?
O7 O7 O7 60.0 2_765 3_675 ?
O7 O8 O7 81.5(15) 2_765 3_675 ?
O7 O8 C3 53.8(8) 2_765 . ?
O7 O8 C3 53.8(8) 3_675 . ?
O1W O1W Co3 74.54(14) 24 . ?

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
C1 C2 C3 O7 0.000(2) . . . . ?
C1 C2 C3 O7 120.002(2) 2_765 . . . ?
C1 C2 C3 O7 -119.998(2) 3_675 . . . ?
C1 C2 C3 O7 -120.003(2) . . . 2_765 ?
C1 C2 C3 O7 -0.002(2) 2_765 . . 2_765 ?
C1 C2 C3 O7 119.998(2) 3_675 . . 2_765 ?
C1 C2 C3 O7 120.000(2) . . . 3_675 ?
C1 C2 C3 O7 -119.998(2) 2_765 . . 3_675 ?
C1 C2 C3 O7 0.002(2) 3_675 . . 3_675 ?
C1 C2 C3 O8 60.0 . . . 2_765 ?
C1 C2 C3 O8 180.0 2_765 . . 2_765 ?
C1 C2 C3 O8 -59.996(1) 3_675 . . 2_765 ?
C1 C2 C3 O8 -59.998(2) . . . 3_675 ?
C1 C2 C3 O8 60.004(1) 2_765 . . 3_675 ?
C1 C2 C3 O8 180.004(1) 3_675 . . 3_675 ?
C1 C2 C3 O8 180.000(3) . . . . ?
C1 C2 C3 O8 -59.998(3) 2_765 . . . ?
C1 C2 C3 O8 60.002(3) 3_675 . . . ?
N2 C11 C13 O3 -8.4(5) . . . . ?
N2 C11 C13 O5 173.0(3) . . . . ?
N1 C10 N1 C10 -0.7(9) 2_775 . . 3_575 ?
N2 C10 N1 C10 177.7(3) . . . 3_575 ?
N1 C10 N2 C11 165.9(4) 2_775 . . 23_575 ?
N1 C10 N2 C11 -12.6(6) . . . 23_575 ?
N1 C10 N2 C11 12.6(6) 2_775 . . . ?
N1 C10 N2 C11 -165.9(4) . . . . ?
C13 C11 N2 C10 -73.3(5) . . . . ?
C13 C11 N2 C11 133.1(3) . . . 23_575 ?
O2 Co1 O1 Co1 -3.21(16) 2_665 . . 2_665 ?
O2 Co1 O1 Co1 -95.38(18) . . . 2_665 ?
O5 Co1 O1 Co1 88.43(16) 22_665 . . 2_665 ?
O5 Co1 O1 Co1 172.97(15) . . . 2_665 ?
O3W Co1 O1 Co1 -49.30(14) . . . 2_665 ?
O2 Co1 O1 Co1 95.39(18) 2_665 . . 3_565 ?
O2 Co1 O1 Co1 3.21(16) . . . 3_565 ?
O5 Co1 O1 Co1 -172.97(15) 22_665 . . 3_565 ?
O5 Co1 O1 Co1 -88.43(16) . . . 3_565 ?
O3W Co1 O1 Co1 49.30(14) . . . 3_565 ?
O2 Co2 O2 Co1 -118.2(3) 19_675 . . . ?
O3 Co2 O2 Co1 106.17(17) 24 . . . ?
O3 Co2 O2 Co1 -73.83(17) 6_675 . . . ?
O3 Co2 O2 Co1 -167.60(18) 19_675 . . . ?
O3 Co2 O2 Co1 12.40(18) . . . . ?
O2 Co2 O2 Co1 123.3(2) 19_675 . . 3_565 ?
O3 Co2 O2 Co1 -12.40(18) 24 . . 3_565 ?
O3 Co2 O2 Co1 167.60(18) 6_675 . . 3_565 ?
O3 Co2 O2 Co1 73.83(17) 19_675 . . 3_565 ?
O3 Co2 O2 Co1 -106.17(17) . . . 3_565 ?
O1 Co1 O2 Co2 -134.1(2) . . . . ?
O2 Co1 O2 Co2 142.28(12) 2_665 . . . ?
O5 Co1 O2 Co2 -71.8(15) 22_665 . . . ?
O5 Co1 O2 Co2 -40.13(18) . . . . ?
O3W Co1 O2 Co2 52.54(18) . . . . ?
O1 Co1 O2 Co1 -3.13(15) . . . 3_565 ?
O2 Co1 O2 Co1 -86.70(15) 2_665 . . 3_565 ?
O5 Co1 O2 Co1 59.2(15) 22_665 . . 3_565 ?
O5 Co1 O2 Co1 90.88(13) . . . 3_565 ?
O3W Co1 O2 Co1 -176.45(13) . . . 3_565 ?
O5 C13 O3 Co2 -39.6(5) . . . . ?
C11 C13 O3 Co2 141.9(3) . . . . ?
O2 Co2 O3 C13 38.6(3) . . . . ?
O2 Co2 O3 C13 -141.4(3) 19_675 . . . ?
O3 Co2 O3 C13 -55.4(3) 24 . . . ?
O3 Co2 O3 C13 124.6(3) 6_675 . . . ?
O3 Co2 O3 C13 -19.3(9) 19_675 . . . ?
O3 C13 O5 Co1 -19.3(5) . . . . ?
C11 C13 O5 Co1 159.2(2) . . . . ?
O1 Co1 O5 C13 137.4(3) . . . . ?
O2 Co1 O5 C13 -160.7(14) 2_665 . . . ?
O2 Co1 O5 C13 53.5(3) . . . . ?
O5 Co1 O5 C13 -128.8(2) 22_665 . . . ?
O3W Co1 O5 C13 -36.4(3) . . . . ?
O7 C3 O7 O8 52.0(9) 2_765 . . 3_675 ?
O7 C3 O7 O8 136.1(6) 3_675 . . 3_675 ?
O8 C3 O7 O8 -171.9(13) 2_765 . . 3_675 ?
O8 C3 O7 O8 94.0(7) . . . 3_675 ?
C2 C3 O7 O8 -86.0(7) . . . 3_675 ?
O7 C3 O7 O8 -136.1(6) 2_765 . . 2_765 ?
O7 C3 O7 O8 -52.0(9) 3_675 . . 2_765 ?
O8 C3 O7 O8 171.9(13) 3_675 . . 2_765 ?
O8 C3 O7 O8 -94.0(7) . . . 2_765 ?
C2 C3 O7 O8 86.0(7) . . . 2_765 ?
O7 C3 O7 O7 84.1(8) 3_675 . . 2_765 ?
O8 C3 O7 O7 136.1(6) 2_765 . . 2_765 ?
O8 C3 O7 O7 -52.0(9) 3_675 . . 2_765 ?
O8 C3 O7 O7 42.1(4) . . . 2_765 ?
C2 C3 O7 O7 -137.9(4) . . . 2_765 ?
O7 C3 O7 O7 -84.1(8) 2_765 . . 3_675 ?
O8 C3 O7 O7 52.0(9) 2_765 . . 3_675 ?
O8 C3 O7 O7 -136.1(6) 3_675 . . 3_675 ?
O8 C3 O7 O7 -42.1(4) . . . 3_675 ?
C2 C3 O7 O7 137.9(4) . . . 3_675 ?
O7 C3 O8 O7 -54.0(8) . . . 2_765 ?
O7 C3 O8 O7 -108.0(16) 3_675 . . 2_765 ?
O8 C3 O8 O7 -115.1(11) 2_765 . . 2_765 ?
O8 C3 O8 O7 7.1(12) 3_675 . . 2_765 ?
C2 C3 O8 O7 126.0(8) . . . 2_765 ?
O7 C3 O8 O7 54.0(8) . . . 3_675 ?
O7 C3 O8 O7 108.0(16) 2_765 . . 3_675 ?
O8 C3 O8 O7 -7.1(12) 2_765 . . 3_675 ?
O8 C3 O8 O7 115.1(11) 3_675 . . 3_675 ?
C2 C3 O8 O7 -126.0(8) . . . 3_675 ?
O1W Co3 O1W O1W 180.0 6 . . 24 ?
O1W Co3 O1W O1W -107.0(2) 19 . . 24 ?
O1W Co3 O1W O1W -145.72(12) 21 . . 24 ?
O1W Co3 O1W O1W 34.28(12) 3 . . 24 ?
O1W Co3 O1W O1W -58.94(17) 20 . . 24 ?
O1W Co3 O1W O1W 121.06(17) 2 . . 24 ?
O1W Co3 O1W O1W -39.73(11) 4 . . 24 ?
O1W Co3 O1W O1W -118.92(16) 5 . . 24 ?
O1W Co3 O1W O1W 61.08(16) 23 . . 24 ?
O1W Co3 O1W O1W 140.27(11) 22 . . 24 ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         1.154
_refine_diff_density_min         -0.701
_refine_diff_density_rms         0.116