# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2011


data_global
_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
loop_
_publ_author_name
'En-Cui Yang'
'Xiao-Jun Zhao'
_publ_contact_author_email       xiaojun_zhao15@yahoo.com.cn
_publ_contact_author_name        'Xiao-Jun Zhao'

data_n101106a
_database_code_depnum_ccdc_archive 'CCDC 818127'
#TrackingRef 'N101106A.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H19 Co3.50 N5 O13.50'
_chemical_formula_weight         715.63

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   8.7599(10)
_cell_length_b                   18.610(2)
_cell_length_c                   14.6625(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.280(2)
_cell_angle_gamma                90.00
_cell_volume                     2365.4(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6726
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      28.36

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    2.009
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1434
_exptl_absorpt_coefficient_mu    2.499
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7211
_exptl_absorpt_correction_T_max  0.7706
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11826
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_sigmaI/netI    0.0264
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.19
_diffrn_reflns_theta_max         25.01
_reflns_number_total             4141
_reflns_number_gt                3687
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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^)+(0.0413P)^2^+8.1032P] 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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4141
_refine_ls_number_parameters     367
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0363
_refine_ls_wR_factor_ref         0.0938
_refine_ls_wR_factor_gt          0.0906
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.11093(6) 0.56332(3) 0.69561(3) 0.01631(14) Uani 1 1 d . . .
Co2 Co 0.10293(6) 0.55284(3) 0.44845(3) 0.01558(14) Uani 1 1 d . . .
Co3 Co 0.5000 0.5000 0.5000 0.01686(18) Uani 1 2 d S . .
Co4 Co 0.38844(6) 0.64399(3) 0.61058(4) 0.01691(14) Uani 1 1 d . . .
O1 O -0.0922(4) 0.52831(16) 0.2333(2) 0.0324(7) Uani 1 1 d U . .
O2 O 0.0705(3) 0.60538(15) 0.31451(19) 0.0260(7) Uani 1 1 d . . .
O3 O 0.1564(3) 0.83895(14) 0.13246(18) 0.0187(6) Uani 1 1 d . . .
O4 O 0.0147(3) 0.85061(15) -0.0067(2) 0.0245(6) Uani 1 1 d . . .
O5 O 0.3736(4) 0.74728(15) 0.5445(2) 0.0296(7) Uani 1 1 d . . .
O6 O 0.4474(3) 0.73922(15) 0.69285(19) 0.0249(6) Uani 1 1 d . . .
O7 O 0.5699(3) 0.96390(15) 0.87558(19) 0.0255(6) Uani 1 1 d . . .
O8 O 0.6262(3) 1.06021(14) 0.79557(19) 0.0215(6) Uani 1 1 d . . .
O9 O 0.3388(3) 0.58574(14) 0.49042(18) 0.0172(6) Uani 1 1 d . . .
H9 H 0.3648 0.6171 0.4412 0.021 Uiso 1 1 calc R . .
O10 O 0.1038(3) 0.50376(14) 0.57801(17) 0.0168(6) Uani 1 1 d . . .
H10 H 0.1886 0.4690 0.5871 0.020 Uiso 1 1 calc R . .
O11 O 0.1489(5) 0.6175(2) 0.8197(2) 0.0515(10) Uani 1 1 d . . .
H11A H 0.2183 0.6488 0.8362 0.077 Uiso 1 1 d R . .
H11B H 0.0898 0.6188 0.8608 0.077 Uiso 1 1 d R . .
N1 N -0.1304(4) 0.58515(18) 0.6706(2) 0.0200(7) Uani 1 1 d . . .
N2 N -0.1986(4) 0.54155(18) 0.6033(2) 0.0192(7) Uani 1 1 d . . .
N3 N -0.3384(4) 0.56241(17) 0.5775(2) 0.0205(7) Uani 1 1 d . . .
N4 N -0.3708(4) 0.62018(17) 0.6265(2) 0.0205(7) Uani 1 1 d . . .
N5 N -0.2260(4) 0.6842(2) 0.7499(3) 0.0357(10) Uani 1 1 d . . .
H5" H -0.3046 0.7153 0.7509 0.043 Uiso 1 1 d R . .
H5' H -0.1349 0.7021 0.7764 0.043 Uiso 1 1 d R . .
C1 C -0.2404(5) 0.6328(2) 0.6845(3) 0.0204(8) Uani 1 1 d . . .
C2 C -0.0616(5) 0.6392(2) 0.1649(3) 0.0259(9) Uani 1 1 d . . .
C3 C 0.0200(5) 0.7024(2) 0.1543(3) 0.0218(9) Uani 1 1 d . . .
H3 H 0.1054 0.7142 0.1969 0.026 Uiso 1 1 calc R . .
C4 C -0.0266(5) 0.7476(2) 0.0798(3) 0.0246(9) Uani 1 1 d . . .
C5 C -0.1556(6) 0.7301(3) 0.0165(3) 0.0399(13) Uani 1 1 d . . .
H5 H -0.1864 0.7601 -0.0335 0.048 Uiso 1 1 calc R . .
C6 C -0.2376(7) 0.6683(3) 0.0279(4) 0.0507(16) Uani 1 1 d . . .
H6 H -0.3246 0.6570 -0.0138 0.061 Uiso 1 1 calc R . .
C7 C -0.1907(6) 0.6234(3) 0.1010(3) 0.0387(12) Uani 1 1 d . . .
H7 H -0.2463 0.5817 0.1079 0.046 Uiso 1 1 calc R . .
C8 C -0.0221(5) 0.5872(2) 0.2444(3) 0.0225(9) Uani 1 1 d . . .
C9 C 0.0535(4) 0.8168(2) 0.0662(3) 0.0184(8) Uani 1 1 d . . .
C10 C 0.4111(5) 0.8568(2) 0.6296(3) 0.0269(10) Uani 1 1 d . . .
C11 C 0.4800(5) 0.8896(2) 0.7100(3) 0.0219(9) Uani 1 1 d . . .
H11 H 0.5192 0.8616 0.7606 0.026 Uiso 1 1 calc R . .
C12 C 0.4908(5) 0.9640(2) 0.7153(3) 0.0242(9) Uani 1 1 d . . .
C13 C 0.4302(7) 1.0052(3) 0.6413(4) 0.0528(14) Uani 1 1 d U . .
H13 H 0.4385 1.0550 0.6442 0.063 Uiso 1 1 calc R . .
C14 C 0.3570(9) 0.9724(4) 0.5627(5) 0.0732(19) Uani 1 1 d U . .
H14 H 0.3136 1.0004 0.5131 0.088 Uiso 1 1 calc R . .
C15 C 0.3475(8) 0.8989(3) 0.5569(4) 0.0560(15) Uani 1 1 d U . .
H15 H 0.2978 0.8775 0.5034 0.067 Uiso 1 1 calc R . .
C16 C 0.4108(5) 0.7770(2) 0.6218(3) 0.0223(9) Uani 1 1 d . . .
C17 C 0.5674(4) 0.9980(2) 0.8017(3) 0.0191(8) Uani 1 1 d . . .
O12 O 0.0671(15) 0.7464(4) 0.8597(6) 0.068(3) Uani 0.50 1 d P A 1
O12' O 0.203(3) 0.7548(13) 0.8681(16) 0.189(9) Uani 0.50 1 d PU B 2
O13 O 0.4238(11) 0.6944(4) 0.8709(5) 0.142(3) Uani 1 1 d U . .
H13A H 0.4221 0.6922 0.8128 0.213 Uiso 1 1 d R . .
H13B H 0.4618 0.7351 0.8875 0.213 Uiso 1 1 d R . .
O14 O 0.979(2) 0.5492(10) 0.9346(13) 0.156(6) Uani 0.50 1 d PU . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Co1 0.0177(3) 0.0129(3) 0.0175(3) -0.0004(2) -0.0004(2) -0.0017(2)
Co2 0.0154(3) 0.0129(3) 0.0180(3) -0.00188(19) 0.0006(2) 0.0001(2)
Co3 0.0145(4) 0.0147(4) 0.0205(4) -0.0048(3) -0.0004(3) 0.0006(3)
Co4 0.0163(3) 0.0111(3) 0.0227(3) -0.0024(2) 0.0006(2) 0.0001(2)
O1 0.0457(19) 0.0207(15) 0.0288(16) 0.0067(13) -0.0016(14) -0.0115(14)
O2 0.0321(17) 0.0210(15) 0.0232(15) 0.0043(12) -0.0016(13) -0.0055(13)
O3 0.0173(13) 0.0145(13) 0.0236(14) -0.0007(11) 0.0008(11) -0.0024(11)
O4 0.0294(16) 0.0196(15) 0.0231(15) 0.0052(12) -0.0014(12) -0.0073(12)
O5 0.048(2) 0.0173(15) 0.0236(16) -0.0036(12) 0.0038(14) -0.0076(13)
O6 0.0328(16) 0.0151(14) 0.0256(16) -0.0022(12) 0.0001(13) -0.0009(12)
O7 0.0334(17) 0.0202(15) 0.0224(15) -0.0024(12) 0.0023(12) -0.0032(13)
O8 0.0213(15) 0.0144(14) 0.0279(15) -0.0028(11) 0.0002(12) -0.0040(11)
O9 0.0168(13) 0.0139(13) 0.0207(14) -0.0010(11) 0.0017(11) 0.0000(11)
O10 0.0165(13) 0.0141(13) 0.0191(13) -0.0011(10) 0.0007(11) 0.0017(10)
O11 0.086(3) 0.042(2) 0.0250(18) -0.0087(16) 0.0040(18) -0.018(2)
N1 0.0157(16) 0.0202(17) 0.0235(18) -0.0059(14) 0.0006(13) -0.0032(14)
N2 0.0156(17) 0.0186(17) 0.0225(17) -0.0050(13) -0.0001(13) -0.0016(13)
N3 0.0173(17) 0.0170(17) 0.0266(18) -0.0067(14) 0.0005(14) 0.0005(13)
N4 0.0160(16) 0.0163(17) 0.0287(18) -0.0092(14) 0.0019(14) -0.0008(13)
N5 0.024(2) 0.038(2) 0.043(2) -0.0245(19) -0.0003(17) -0.0002(17)
C1 0.019(2) 0.020(2) 0.023(2) -0.0042(16) 0.0022(16) -0.0033(16)
C2 0.034(2) 0.018(2) 0.024(2) 0.0042(17) -0.0001(18) -0.0051(18)
C3 0.024(2) 0.019(2) 0.021(2) -0.0002(16) -0.0017(16) -0.0038(16)
C4 0.030(2) 0.017(2) 0.025(2) 0.0023(17) -0.0012(18) -0.0071(17)
C5 0.046(3) 0.032(3) 0.036(3) 0.015(2) -0.013(2) -0.017(2)
C6 0.055(3) 0.041(3) 0.047(3) 0.014(2) -0.023(3) -0.025(3)
C7 0.043(3) 0.027(2) 0.043(3) 0.006(2) -0.004(2) -0.020(2)
C8 0.027(2) 0.018(2) 0.022(2) -0.0008(16) 0.0030(17) -0.0051(17)
C9 0.0172(19) 0.0141(18) 0.024(2) -0.0009(16) 0.0040(16) -0.0015(15)
C10 0.037(3) 0.016(2) 0.026(2) -0.0022(17) -0.0035(19) -0.0039(18)
C11 0.023(2) 0.019(2) 0.022(2) 0.0012(16) 0.0002(16) -0.0003(16)
C12 0.030(2) 0.0128(19) 0.028(2) -0.0027(16) -0.0020(18) -0.0021(17)
C13 0.064(2) 0.040(2) 0.050(2) 0.0006(17) -0.0074(17) -0.0009(17)
C14 0.084(3) 0.062(2) 0.069(3) 0.0016(19) -0.0068(19) -0.0005(19)
C15 0.066(2) 0.045(2) 0.051(2) -0.0024(17) -0.0090(18) -0.0020(18)
C16 0.023(2) 0.018(2) 0.025(2) -0.0036(17) 0.0028(17) -0.0048(16)
C17 0.0180(19) 0.0163(19) 0.023(2) -0.0029(16) 0.0021(16) 0.0008(15)
O12 0.129(9) 0.032(4) 0.047(5) -0.008(4) 0.026(5) 0.009(5)
O12' 0.204(12) 0.176(12) 0.180(12) -0.011(9) 0.007(9) -0.007(10)
O13 0.208(7) 0.130(6) 0.093(4) -0.016(4) 0.034(5) -0.025(5)
O14 0.162(10) 0.164(10) 0.156(10) 0.007(8) 0.074(8) -0.002(8)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 2.018(3) 3_566 ?
Co1 O10 2.043(3) . ?
Co1 O11 2.066(3) . ?
Co1 O3 2.105(3) 4_576 ?
Co1 N1 2.132(3) . ?
Co1 O8 2.288(3) 2_646 ?
Co2 O10 2.083(3) 3_566 ?
Co2 O4 2.099(3) 4_576 ?
Co2 O10 2.107(3) . ?
Co2 N2 2.132(3) 3_566 ?
Co2 O9 2.158(3) . ?
Co2 O2 2.176(3) . ?
Co3 N3 2.045(3) 1_655 ?
Co3 N3 2.045(3) 3_566 ?
Co3 O7 2.116(3) 4_575 ?
Co3 O7 2.116(3) 2_646 ?
Co3 O9 2.122(3) . ?
Co3 O9 2.122(3) 3_666 ?
Co4 O9 2.061(3) . ?
Co4 O8 2.096(3) 2_646 ?
Co4 O3 2.127(3) 4_576 ?
Co4 N4 2.135(3) 1_655 ?
Co4 O5 2.148(3) . ?
Co4 O6 2.164(3) . ?
Co4 C16 2.487(4) . ?
O1 C8 1.255(5) . ?
O1 Co1 2.018(3) 3_566 ?
O2 C8 1.260(5) . ?
O3 C9 1.294(5) . ?
O3 Co1 2.105(3) 4_575 ?
O3 Co4 2.127(3) 4_575 ?
O4 C9 1.245(5) . ?
O4 Co2 2.099(3) 4_575 ?
O5 C16 1.261(5) . ?
O6 C16 1.259(5) . ?
O7 C17 1.253(5) . ?
O7 Co3 2.116(3) 2_656 ?
O8 C17 1.276(5) . ?
O8 Co4 2.096(3) 2_656 ?
O8 Co1 2.288(3) 2_656 ?
O9 H9 0.9800 . ?
O10 Co2 2.083(3) 3_566 ?
O10 H10 0.9800 . ?
O11 H11A 0.8506 . ?
O11 H11B 0.8496 . ?
N1 C1 1.346(5) . ?
N1 N2 1.349(4) . ?
N2 N3 1.288(5) . ?
N2 Co2 2.132(3) 3_566 ?
N3 N4 1.346(5) . ?
N3 Co3 2.045(3) 1_455 ?
N4 C1 1.343(5) . ?
N4 Co4 2.135(3) 1_455 ?
N5 C1 1.348(5) . ?
N5 H5" 0.9000 . ?
N5 H5' 0.8999 . ?
C2 C7 1.392(6) . ?
C2 C3 1.396(6) . ?
C2 C8 1.516(6) . ?
C3 C4 1.394(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.394(6) . ?
C4 C9 1.494(5) . ?
C5 C6 1.379(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.375(7) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C10 C15 1.375(7) . ?
C10 C11 1.386(6) . ?
C10 C16 1.489(6) . ?
C11 C12 1.390(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.371(7) . ?
C12 C17 1.486(6) . ?
C13 C14 1.378(9) . ?
C13 H13 0.9300 . ?
C14 C15 1.373(10) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
O13 H13A 0.8502 . ?
O13 H13B 0.8503 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O10 89.01(12) 3_566 . ?
O1 Co1 O11 88.41(14) 3_566 . ?
O10 Co1 O11 171.91(15) . . ?
O1 Co1 O3 172.86(12) 3_566 4_576 ?
O10 Co1 O3 94.72(10) . 4_576 ?
O11 Co1 O3 87.07(13) . 4_576 ?
O1 Co1 N1 95.58(14) 3_566 . ?
O10 Co1 N1 92.84(11) . . ?
O11 Co1 N1 95.04(16) . . ?
O3 Co1 N1 90.31(12) 4_576 . ?
O1 Co1 O8 96.05(12) 3_566 2_646 ?
O10 Co1 O8 86.68(10) . 2_646 ?
O11 Co1 O8 85.97(15) . 2_646 ?
O3 Co1 O8 78.13(10) 4_576 2_646 ?
N1 Co1 O8 168.34(12) . 2_646 ?
O10 Co2 O4 98.15(11) 3_566 4_576 ?
O10 Co2 O10 80.73(11) 3_566 . ?
O4 Co2 O10 92.43(11) 4_576 . ?
O10 Co2 N2 83.85(11) 3_566 3_566 ?
O4 Co2 N2 176.47(13) 4_576 3_566 ?
O10 Co2 N2 90.75(11) . 3_566 ?
O10 Co2 O9 165.43(10) 3_566 . ?
O4 Co2 O9 92.78(11) 4_576 . ?
O10 Co2 O9 89.25(10) . . ?
N2 Co2 O9 85.75(11) 3_566 . ?
O10 Co2 O2 93.56(10) 3_566 . ?
O4 Co2 O2 83.79(11) 4_576 . ?
O10 Co2 O2 172.67(11) . . ?
N2 Co2 O2 93.21(12) 3_566 . ?
O9 Co2 O2 97.19(11) . . ?
N3 Co3 N3 180.0 1_655 3_566 ?
N3 Co3 O7 92.03(13) 1_655 4_575 ?
N3 Co3 O7 87.97(13) 3_566 4_575 ?
N3 Co3 O7 87.97(13) 1_655 2_646 ?
N3 Co3 O7 92.03(13) 3_566 2_646 ?
O7 Co3 O7 180.00(6) 4_575 2_646 ?
N3 Co3 O9 90.61(12) 1_655 . ?
N3 Co3 O9 89.39(12) 3_566 . ?
O7 Co3 O9 88.66(11) 4_575 . ?
O7 Co3 O9 91.33(11) 2_646 . ?
N3 Co3 O9 89.39(12) 1_655 3_666 ?
N3 Co3 O9 90.61(12) 3_566 3_666 ?
O7 Co3 O9 91.34(11) 4_575 3_666 ?
O7 Co3 O9 88.66(11) 2_646 3_666 ?
O9 Co3 O9 179.999(1) . 3_666 ?
O9 Co4 O8 98.31(11) . 2_646 ?
O9 Co4 O3 96.82(10) . 4_576 ?
O8 Co4 O3 82.05(11) 2_646 4_576 ?
O9 Co4 N4 93.90(11) . 1_655 ?
O8 Co4 N4 85.79(12) 2_646 1_655 ?
O3 Co4 N4 164.82(12) 4_576 1_655 ?
O9 Co4 O5 95.37(11) . . ?
O8 Co4 O5 163.03(11) 2_646 . ?
O3 Co4 O5 86.41(11) 4_576 . ?
N4 Co4 O5 103.29(13) 1_655 . ?
O9 Co4 O6 155.69(11) . . ?
O8 Co4 O6 106.00(11) 2_646 . ?
O3 Co4 O6 87.14(11) 4_576 . ?
N4 Co4 O6 87.50(12) 1_655 . ?
O5 Co4 O6 60.83(11) . . ?
O9 Co4 C16 125.81(12) . . ?
O8 Co4 C16 135.14(12) 2_646 . ?
O3 Co4 C16 84.79(12) 4_576 . ?
N4 Co4 C16 97.61(13) 1_655 . ?
O5 Co4 C16 30.47(12) . . ?
O6 Co4 C16 30.42(12) . . ?
C8 O1 Co1 138.2(3) . 3_566 ?
C8 O2 Co2 126.9(3) . . ?
C9 O3 Co1 116.7(2) . 4_575 ?
C9 O3 Co4 120.8(2) . 4_575 ?
Co1 O3 Co4 100.53(11) 4_575 4_575 ?
C9 O4 Co2 129.3(3) . 4_575 ?
C16 O5 Co4 89.8(2) . . ?
C16 O6 Co4 89.1(2) . . ?
C17 O7 Co3 127.8(3) . 2_656 ?
C17 O8 Co4 124.4(3) . 2_656 ?
C17 O8 Co1 115.6(2) . 2_656 ?
Co4 O8 Co1 95.76(10) 2_656 2_656 ?
Co4 O9 Co3 106.40(11) . . ?
Co4 O9 Co2 117.95(12) . . ?
Co3 O9 Co2 113.97(12) . . ?
Co4 O9 H9 105.9 . . ?
Co3 O9 H9 105.9 . . ?
Co2 O9 H9 105.9 . . ?
Co1 O10 Co2 110.59(12) . 3_566 ?
Co1 O10 Co2 121.43(12) . . ?
Co2 O10 Co2 99.27(10) 3_566 . ?
Co1 O10 H10 108.3 . . ?
Co2 O10 H10 108.3 3_566 . ?
Co2 O10 H10 108.3 . . ?
Co1 O11 H11A 126.9 . . ?
Co1 O11 H11B 127.0 . . ?
H11A O11 H11B 105.3 . . ?
C1 N1 N2 104.8(3) . . ?
C1 N1 Co1 144.4(3) . . ?
N2 N1 Co1 109.6(2) . . ?
N3 N2 N1 109.6(3) . . ?
N3 N2 Co2 123.3(2) . 3_566 ?
N1 N2 Co2 126.9(2) . 3_566 ?
N2 N3 N4 110.4(3) . . ?
N2 N3 Co3 123.0(3) . 1_455 ?
N4 N3 Co3 124.6(3) . 1_455 ?
C1 N4 N3 104.6(3) . . ?
C1 N4 Co4 140.4(3) . 1_455 ?
N3 N4 Co4 112.9(2) . 1_455 ?
C1 N5 H5" 118.2 . . ?
C1 N5 H5' 123.8 . . ?
H5" N5 H5' 112.9 . . ?
N4 C1 N1 110.6(3) . . ?
N4 C1 N5 123.9(4) . . ?
N1 C1 N5 125.4(4) . . ?
C7 C2 C3 118.8(4) . . ?
C7 C2 C8 117.2(4) . . ?
C3 C2 C8 124.0(4) . . ?
C4 C3 C2 120.0(4) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C5 C4 C3 119.9(4) . . ?
C5 C4 C9 117.7(4) . . ?
C3 C4 C9 122.4(4) . . ?
C6 C5 C4 120.1(4) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C7 C6 C5 119.9(5) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C7 C2 121.3(4) . . ?
C6 C7 H7 119.4 . . ?
C2 C7 H7 119.4 . . ?
O1 C8 O2 125.9(4) . . ?
O1 C8 C2 113.8(4) . . ?
O2 C8 C2 120.3(4) . . ?
O4 C9 O3 124.0(4) . . ?
O4 C9 C4 118.3(3) . . ?
O3 C9 C4 117.6(3) . . ?
C15 C10 C11 119.1(4) . . ?
C15 C10 C16 120.8(4) . . ?
C11 C10 C16 120.0(4) . . ?
C10 C11 C12 120.3(4) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C13 C12 C11 119.8(4) . . ?
C13 C12 C17 120.8(4) . . ?
C11 C12 C17 119.4(4) . . ?
C12 C13 C14 119.7(6) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C15 C14 C13 120.7(7) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C14 C15 C10 120.4(6) . . ?
C14 C15 H15 119.8 . . ?
C10 C15 H15 119.8 . . ?
O6 C16 O5 120.0(4) . . ?
O6 C16 C10 119.7(4) . . ?
O5 C16 C10 120.3(4) . . ?
O6 C16 Co4 60.5(2) . . ?
O5 C16 Co4 59.7(2) . . ?
C10 C16 Co4 175.5(3) . . ?
O7 C17 O8 124.3(4) . . ?
O7 C17 C12 118.1(3) . . ?
O8 C17 C12 117.6(4) . . ?
H13A O13 H13B 106.2 . . ?

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 Co2 O2 C8 -16.5(3) 3_566 . . . ?
O4 Co2 O2 C8 -114.3(4) 4_576 . . . ?
O10 Co2 O2 C8 -55.1(10) . . . . ?
N2 Co2 O2 C8 67.5(3) 3_566 . . . ?
O9 Co2 O2 C8 153.7(3) . . . . ?
O9 Co4 O5 C16 -177.6(2) . . . . ?
O8 Co4 O5 C16 38.7(5) 2_646 . . . ?
O3 Co4 O5 C16 85.8(3) 4_576 . . . ?
N4 Co4 O5 C16 -82.3(3) 1_655 . . . ?
O6 Co4 O5 C16 -2.9(2) . . . . ?
O9 Co4 O6 C16 15.7(4) . . . . ?
O8 Co4 O6 C16 -165.5(2) 2_646 . . . ?
O3 Co4 O6 C16 -84.6(2) 4_576 . . . ?
N4 Co4 O6 C16 109.6(3) 1_655 . . . ?
O5 Co4 O6 C16 2.9(2) . . . . ?
O8 Co4 O9 Co3 -55.29(13) 2_646 . . . ?
O3 Co4 O9 Co3 -138.20(11) 4_576 . . . ?
N4 Co4 O9 Co3 31.03(14) 1_655 . . . ?
O5 Co4 O9 Co3 134.78(13) . . . . ?
O6 Co4 O9 Co3 123.6(2) . . . . ?
C16 Co4 O9 Co3 133.31(14) . . . . ?
O8 Co4 O9 Co2 74.17(15) 2_646 . . . ?
O3 Co4 O9 Co2 -8.74(15) 4_576 . . . ?
N4 Co4 O9 Co2 160.48(15) 1_655 . . . ?
O5 Co4 O9 Co2 -95.76(15) . . . . ?
O6 Co4 O9 Co2 -107.0(3) . . . . ?
C16 Co4 O9 Co2 -97.23(17) . . . . ?
N3 Co3 O9 Co4 -31.17(14) 1_655 . . . ?
N3 Co3 O9 Co4 148.83(14) 3_566 . . . ?
O7 Co3 O9 Co4 -123.19(13) 4_575 . . . ?
O7 Co3 O9 Co4 56.81(13) 2_646 . . . ?
O9 Co3 O9 Co4 106(3) 3_666 . . . ?
N3 Co3 O9 Co2 -162.89(15) 1_655 . . . ?
N3 Co3 O9 Co2 17.11(15) 3_566 . . . ?
O7 Co3 O9 Co2 105.09(14) 4_575 . . . ?
O7 Co3 O9 Co2 -74.91(14) 2_646 . . . ?
O9 Co3 O9 Co2 -25(3) 3_666 . . . ?
O10 Co2 O9 Co4 -101.0(4) 3_566 . . . ?
O4 Co2 O9 Co4 37.63(15) 4_576 . . . ?
O10 Co2 O9 Co4 -54.77(14) . . . . ?
N2 Co2 O9 Co4 -145.58(15) 3_566 . . . ?
O2 Co2 O9 Co4 121.71(14) . . . . ?
O10 Co2 O9 Co3 24.8(5) 3_566 . . . ?
O4 Co2 O9 Co3 163.48(13) 4_576 . . . ?
O10 Co2 O9 Co3 71.08(13) . . . . ?
N2 Co2 O9 Co3 -19.73(14) 3_566 . . . ?
O2 Co2 O9 Co3 -112.44(13) . . . . ?
O1 Co1 O10 Co2 60.67(14) 3_566 . . 3_566 ?
O11 Co1 O10 Co2 132.1(9) . . . 3_566 ?
O3 Co1 O10 Co2 -125.42(12) 4_576 . . 3_566 ?
N1 Co1 O10 Co2 -34.87(14) . . . 3_566 ?
O8 Co1 O10 Co2 156.80(12) 2_646 . . 3_566 ?
O1 Co1 O10 Co2 176.22(16) 3_566 . . . ?
O11 Co1 O10 Co2 -112.3(9) . . . . ?
O3 Co1 O10 Co2 -9.87(15) 4_576 . . . ?
N1 Co1 O10 Co2 80.68(16) . . . . ?
O8 Co1 O10 Co2 -87.65(14) 2_646 . . . ?
O10 Co2 O10 Co1 -121.15(18) 3_566 . . . ?
O4 Co2 O10 Co1 -23.29(15) 4_576 . . . ?
N2 Co2 O10 Co1 155.20(15) 3_566 . . . ?
O9 Co2 O10 Co1 69.45(14) . . . . ?
O2 Co2 O10 Co1 -82.1(8) . . . . ?
O10 Co2 O10 Co2 0.000(2) 3_566 . . 3_566 ?
O4 Co2 O10 Co2 97.86(12) 4_576 . . 3_566 ?
N2 Co2 O10 Co2 -83.65(12) 3_566 . . 3_566 ?
O9 Co2 O10 Co2 -169.39(11) . . . 3_566 ?
O2 Co2 O10 Co2 39.1(9) . . . 3_566 ?
O1 Co1 N1 C1 119.7(5) 3_566 . . . ?
O10 Co1 N1 C1 -151.1(5) . . . . ?
O11 Co1 N1 C1 30.8(5) . . . . ?
O3 Co1 N1 C1 -56.3(5) 4_576 . . . ?
O8 Co1 N1 C1 -63.7(8) 2_646 . . . ?
O1 Co1 N1 N2 -76.2(3) 3_566 . . . ?
O10 Co1 N1 N2 13.0(3) . . . . ?
O11 Co1 N1 N2 -165.1(3) . . . . ?
O3 Co1 N1 N2 107.8(3) 4_576 . . . ?
O8 Co1 N1 N2 100.4(6) 2_646 . . . ?
C1 N1 N2 N3 1.1(4) . . . . ?
Co1 N1 N2 N3 -169.4(3) . . . . ?
C1 N1 N2 Co2 -174.5(3) . . . 3_566 ?
Co1 N1 N2 Co2 15.0(4) . . . 3_566 ?
N1 N2 N3 N4 -0.6(4) . . . . ?
Co2 N2 N3 N4 175.2(2) 3_566 . . . ?
N1 N2 N3 Co3 -165.2(3) . . . 1_455 ?
Co2 N2 N3 Co3 10.6(4) 3_566 . . 1_455 ?
N2 N3 N4 C1 -0.2(4) . . . . ?
Co3 N3 N4 C1 164.1(3) 1_455 . . . ?
N2 N3 N4 Co4 -167.0(3) . . . 1_455 ?
Co3 N3 N4 Co4 -2.7(4) 1_455 . . 1_455 ?
N3 N4 C1 N1 0.9(4) . . . . ?
Co4 N4 C1 N1 161.6(3) 1_455 . . . ?
N3 N4 C1 N5 -176.2(4) . . . . ?
Co4 N4 C1 N5 -15.5(7) 1_455 . . . ?
N2 N1 C1 N4 -1.3(4) . . . . ?
Co1 N1 C1 N4 163.2(4) . . . . ?
N2 N1 C1 N5 175.8(4) . . . . ?
Co1 N1 C1 N5 -19.7(8) . . . . ?
C7 C2 C3 C4 -1.1(7) . . . . ?
C8 C2 C3 C4 -178.8(4) . . . . ?
C2 C3 C4 C5 0.7(7) . . . . ?
C2 C3 C4 C9 178.3(4) . . . . ?
C3 C4 C5 C6 0.4(8) . . . . ?
C9 C4 C5 C6 -177.4(5) . . . . ?
C4 C5 C6 C7 -1.0(10) . . . . ?
C5 C6 C7 C2 0.5(10) . . . . ?
C3 C2 C7 C6 0.6(8) . . . . ?
C8 C2 C7 C6 178.4(5) . . . . ?
Co1 O1 C8 O2 1.2(8) 3_566 . . . ?
Co1 O1 C8 C2 -176.9(3) 3_566 . . . ?
Co2 O2 C8 O1 -14.1(6) . . . . ?
Co2 O2 C8 C2 164.0(3) . . . . ?
C7 C2 C8 O1 13.7(6) . . . . ?
C3 C2 C8 O1 -168.5(4) . . . . ?
C7 C2 C8 O2 -164.5(4) . . . . ?
C3 C2 C8 O2 13.2(7) . . . . ?
Co2 O4 C9 O3 3.7(6) 4_575 . . . ?
Co2 O4 C9 C4 -178.4(3) 4_575 . . . ?
Co1 O3 C9 O4 61.3(5) 4_575 . . . ?
Co4 O3 C9 O4 -61.3(5) 4_575 . . . ?
Co1 O3 C9 C4 -116.7(3) 4_575 . . . ?
Co4 O3 C9 C4 120.7(3) 4_575 . . . ?
C5 C4 C9 O4 -9.4(6) . . . . ?
C3 C4 C9 O4 172.9(4) . . . . ?
C5 C4 C9 O3 168.7(4) . . . . ?
C3 C4 C9 O3 -9.0(6) . . . . ?
C15 C10 C11 C12 -2.9(7) . . . . ?
C16 C10 C11 C12 175.2(4) . . . . ?
C10 C11 C12 C13 1.3(7) . . . . ?
C10 C11 C12 C17 -179.1(4) . . . . ?
C11 C12 C13 C14 1.0(9) . . . . ?
C17 C12 C13 C14 -178.6(6) . . . . ?
C12 C13 C14 C15 -1.7(11) . . . . ?
C13 C14 C15 C10 0.0(11) . . . . ?
C11 C10 C15 C14 2.2(9) . . . . ?
C16 C10 C15 C14 -175.9(6) . . . . ?
Co4 O6 C16 O5 -5.0(4) . . . . ?
Co4 O6 C16 C10 174.8(4) . . . . ?
Co4 O5 C16 O6 5.0(4) . . . . ?
Co4 O5 C16 C10 -174.7(4) . . . . ?
C15 C10 C16 O6 -169.0(5) . . . . ?
C11 C10 C16 O6 12.9(7) . . . . ?
C15 C10 C16 O5 10.7(7) . . . . ?
C11 C10 C16 O5 -167.4(4) . . . . ?
C15 C10 C16 Co4 -78(4) . . . . ?
C11 C10 C16 Co4 104(4) . . . . ?
O9 Co4 C16 O6 -172.1(2) . . . . ?
O8 Co4 C16 O6 20.0(3) 2_646 . . . ?
O3 Co4 C16 O6 93.2(2) 4_576 . . . ?
N4 Co4 C16 O6 -71.7(2) 1_655 . . . ?
O5 Co4 C16 O6 -175.0(4) . . . . ?
O9 Co4 C16 O5 2.9(3) . . . . ?
O8 Co4 C16 O5 -165.0(2) 2_646 . . . ?
O3 Co4 C16 O5 -91.8(3) 4_576 . . . ?
N4 Co4 C16 O5 103.3(3) 1_655 . . . ?
O6 Co4 C16 O5 175.0(4) . . . . ?
O9 Co4 C16 C10 94(4) . . . . ?
O8 Co4 C16 C10 -74(4) 2_646 . . . ?
O3 Co4 C16 C10 0(4) 4_576 . . . ?
N4 Co4 C16 C10 -165(4) 1_655 . . . ?
O5 Co4 C16 C10 91(4) . . . . ?
O6 Co4 C16 C10 -94(4) . . . . ?
Co3 O7 C17 O8 51.9(5) 2_656 . . . ?
Co3 O7 C17 C12 -128.1(3) 2_656 . . . ?
Co4 O8 C17 O7 -41.0(5) 2_656 . . . ?
Co1 O8 C17 O7 76.6(4) 2_656 . . . ?
Co4 O8 C17 C12 139.0(3) 2_656 . . . ?
Co1 O8 C17 C12 -103.4(3) 2_656 . . . ?
C13 C12 C17 O7 154.3(5) . . . . ?
C11 C12 C17 O7 -25.3(6) . . . . ?
C13 C12 C17 O8 -25.7(6) . . . . ?
C11 C12 C17 O8 154.7(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         1.437
_refine_diff_density_min         -0.894
_refine_diff_density_rms         0.097