# Electronic Supplementary Material (ESI) for CrystEngComm
# This journal is © The Royal Society of Chemistry 2012


#######################################################################
#
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#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication 
#  deposited with the CCDC, and may include chemical, crystal,   
#  experimental, refinement, atomic coordinates, 
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted. 
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#  fide research purposes only. It may contain copyright material 
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data_2012-3-amono
_database_code_depnum_ccdc_archive 'CCDC 890930'
#TrackingRef '12479_web_deposit_cif_file_0_YangZou_1341804872.2012-3-amono.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
' 2(C24 H18 Co2 N2 O13), 6.5(H2 O), H4 O2, H4 O'
_chemical_formula_sum            'C48 H57 Co4 N4 O36'
_chemical_formula_weight         1501.70
_chemical_absolute_configuration UNK



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   'P 21'
_symmetry_space_group_name_Hall  '-P 2yb'

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

_cell_length_a                   10.152(3)
_cell_length_b                   17.953(6)
_cell_length_c                   18.062(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.620(10)
_cell_angle_gamma                90.00
_cell_volume                     3281.3(18)
_cell_formula_units_Z            1
_cell_measurement_temperature    115(2)
_cell_measurement_reflns_used    7025
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      26

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.760
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             769
_exptl_absorpt_coefficient_mu    0.545
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8849
_exptl_absorpt_correction_T_max  0.9577
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      388(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  'Bruck 1000 CCD area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18179
_diffrn_reflns_av_R_equivalents  0.0652
_diffrn_reflns_av_sigmaI/netI    0.1392
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.27
_diffrn_reflns_theta_max         26.00
_reflns_number_total             11482
_reflns_number_gt                7025
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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^)+(0.1819P)^2^+0.0000P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   ?
_refine_ls_number_reflns         11482
_refine_ls_number_parameters     349
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1503
_refine_ls_R_factor_gt           0.1020
_refine_ls_wR_factor_ref         0.2951
_refine_ls_wR_factor_gt          0.2662
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_restrained_S_all      0.987
_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 0.49070(9) 1.30463(6) 0.37142(5) 0.0501(3) Uani 1 1 d . . .
Co2 Co 0.72568(9) 1.24931(6) 0.51191(5) 0.0550(3) Uani 1 1 d . . .
N1 N 0.3209(10) 0.9559(5) 0.2588(4) 0.087(3) Uani 1 1 d . . .
H1B H 0.3795 0.9472 0.2249 0.105 Uiso 1 1 d R . .
N2 N 0.0688(8) 0.8569(7) -0.1063(4) 0.110(4) Uani 1 1 d . . .
H2B H 0.1354 0.8901 -0.1010 0.132 Uiso 1 1 d R . .
O1 O 0.1481(11) 0.8899(6) 0.2977(4) 0.129(4) Uani 1 1 d . . .
O2 O -0.1229(12) 0.8296(16) -0.0590(5) 0.308(15) Uani 1 1 d . . .
O3 O 0.4987(6) 1.1922(3) 0.3689(3) 0.0713(16) Uani 1 1 d . . .
O4 O 0.5996(6) 1.1642(3) 0.4786(3) 0.0671(15) Uani 1 1 d . . .
O5 O 0.5155(6) 0.9139(3) 0.5820(3) 0.0664(15) Uani 1 1 d . . .
O6 O 0.4362(5) 0.8242(3) 0.5096(3) 0.0597(14) Uani 1 1 d . . .
O7 O -0.3530(5) 0.8204(4) -0.2803(3) 0.0645(16) Uani 1 1 d . . .
O8 O -0.2776(5) 0.7953(4) -0.3885(3) 0.0644(15) Uani 1 1 d . . .
O9 O 0.2006(5) 0.7739(3) -0.4117(3) 0.0659(16) Uani 1 1 d . . .
O10 O 0.3409(5) 0.8213(3) -0.3230(3) 0.0628(15) Uani 1 1 d . . .
C1 C 0.16001(18) 0.90583(12) 0.16946(10) 0.097(3) Uani 1 1 d G . .
C2 C 0.02851(19) 0.88435(14) 0.15725(10) 0.190(11) Uani 1 1 d G . .
H2 H -0.0229 0.8786 0.1972 0.228 Uiso 1 1 calc R . .
C3 C -0.02611(18) 0.87150(15) 0.08533(11) 0.35(3) Uani 1 1 d G . .
H3 H -0.1141 0.8571 0.0772 0.418 Uiso 1 1 calc R . .
C4 C 0.05077(17) 0.88014(14) 0.02561(10) 0.119(5) Uani 1 1 d G . .
C5 C 0.18227(17) 0.90162(12) 0.03782(10) 0.230(14) Uani 1 1 d G . .
H5 H 0.2337 0.9074 -0.0021 0.276 Uiso 1 1 calc R . .
C6 C 0.23689(17) 0.91447(11) 0.10974(9) 0.144(6) Uani 1 1 d G . .
H6 H 0.3249 0.9288 0.1179 0.173 Uiso 1 1 calc R . .
C7 C 0.2134(2) 0.91535(12) 0.24763(10) 0.085(3) Uani 1 1 d G . .
C8 C -0.00899(18) 0.85721(15) -0.04803(10) 0.164(9) Uani 1 1 d G . .
C9 C 0.3840(2) 0.97431(11) 0.33035(9) 0.073(3) Uani 1 1 d G . .
C10 C 0.4243(2) 1.04707(11) 0.34091(10) 0.071(2) Uani 1 1 d G . .
H10 H 0.4105 1.0815 0.3026 0.085 Uiso 1 1 calc R . .
C11 C 0.4875(2) 1.06935(12) 0.41088(10) 0.0550(19) Uani 1 1 d G . .
C12 C 0.5009(2) 1.01960(13) 0.46712(10) 0.0539(18) Uani 1 1 d G . .
H12 H 0.5416 1.0345 0.5127 0.065 Uiso 1 1 calc R . .
C13 C 0.4543(3) 0.94497(13) 0.45843(10) 0.0549(18) Uani 1 1 d G . .
C14 C 0.3988(2) 0.92160(12) 0.38641(10) 0.069(2) Uani 1 1 d G . .
H14 H 0.3735 0.8724 0.3777 0.083 Uiso 1 1 calc R . .
C15 C 0.5351(2) 1.14840(12) 0.41937(11) 0.0565(19) Uani 1 1 d G . .
C16 C 0.4689(3) 0.89202(14) 0.51979(10) 0.0559(19) Uani 1 1 d G . .
C17 C 0.0322(2) 0.83858(16) -0.18176(10) 0.082(3) Uani 1 1 d G . .
C18 C -0.0947(2) 0.83218(17) -0.21215(11) 0.074(3) Uani 1 1 d G . .
H18 H -0.1654 0.8399 -0.1833 0.089 Uiso 1 1 calc R . .
C19 C -0.1168(2) 0.81383(19) -0.28708(11) 0.060(2) Uani 1 1 d G . .
C20 C -0.0168(2) 0.80552(19) -0.33164(11) 0.0563(17) Uani 1 1 d G . .
H20 H -0.0350 0.7954 -0.3819 0.068 Uiso 1 1 calc R . .
C21 C 0.1157(2) 0.81227(19) -0.30116(10) 0.0556(18) Uani 1 1 d G . .
C22 C 0.1393(2) 0.83006(17) -0.22678(10) 0.068(2) Uani 1 1 d G . .
H22 H 0.2256 0.8364 -0.2063 0.081 Uiso 1 1 calc R . .
C23 C -0.2594(2) 0.8094(2) -0.32087(12) 0.0552(17) Uani 1 1 d G . .
C24 C 0.2280(3) 0.8013(2) -0.34966(11) 0.0591(18) Uani 1 1 d G . .
O1S O 0.8828(3) 1.17220(17) 0.52738(13) 0.112(3) Uani 1 1 d G . .
H1SA H 0.8468 1.1311 0.5140 0.134 Uiso 1 1 d R . .
H1SB H 0.8961 1.1694 0.5744 0.134 Uiso 1 1 d R . .
O2S O 0.8517(4) 1.33348(16) 0.55581(15) 0.088(2) Uani 1 1 d G . .
H2SA H 0.9299 1.3363 0.5424 0.105 Uiso 1 1 d R . .
H2SB H 0.8379 1.3527 0.5975 0.105 Uiso 1 1 d R . .
O3S O 0.6820(3) 1.23084(15) 0.62196(13) 0.099(2) Uani 1 1 d G . .
H3SA H 0.6538 1.2667 0.6471 0.119 Uiso 1 1 d R . .
H3SB H 0.7180 1.1946 0.6461 0.119 Uiso 1 1 d R . .
O4S O 0.9942(3) 0.97031(19) 0.56505(14) 0.60(4) Uani 1 1 d G . .
H4SA H 0.9904 0.9575 0.6101 0.718 Uiso 1 1 d R . .
H4SC H 1.0147 1.0161 0.5630 0.718 Uiso 1 1 d R . .
O5S O 0.0684(10) 0.1641(2) 0.4920(3) 0.40(2) Uani 1 1 d G . .
H5SD H 0.0604 0.2105 0.5000 0.482 Uiso 1 1 d R . .
H5SB H 0.1305 0.1475 0.5219 0.482 Uiso 1 1 d R . .
O6S O 0.8661(10) 0.09493(17) 0.4075(4) 0.173(10) Uani 0.50 1 d PG . .
H6SA H 0.8311 0.0705 0.4412 0.207 Uiso 0.50 1 d PR . .
H6SB H 0.8574 0.0707 0.3669 0.207 Uiso 0.50 1 d PR . .
O7S O 0.138(4) 0.104(2) 0.3982(19) 0.29(3) Uani 0.50 1 d P . .
H7SA H 0.1020 0.0841 0.3589 0.342 Uiso 1 1 d R . .
H7SB H 0.2132 0.0837 0.4089 0.342 Uiso 1 1 d R . .
O8S O 0.446(4) 0.0464(18) 0.1548(9) 0.25(2) Uani 0.50 1 d P . .
H8SB H 0.5035 0.0344 0.1254 0.294 Uiso 0.50 1 d PR . .
H8SC H 0.4812 0.0475 0.1991 0.294 Uiso 0.50 1 d PR . .
O9S O 0.463(7) 0.978(3) 0.804(4) 0.21(3) Uani 0.25 1 d P . .
H9SA H 0.5370 0.9900 0.8260 0.254 Uiso 0.25 1 d PR . .
H9SB H 0.4099 1.0146 0.8048 0.254 Uiso 0.25 1 d PR . .
O10S O 0.766(3) 0.174(3) 0.7467(16) 0.56(4) Uani 1 1 d . . .
H10A H 0.7153 0.1605 0.7796 0.675 Uiso 1 1 d R . .
H10C H 0.8414 0.1852 0.7676 0.675 Uiso 1 1 d R . .

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 0.0348(5) 0.0648(6) 0.0494(5) 0.0027(5) -0.0043(4) 0.0002(5)
Co2 0.0452(6) 0.0672(6) 0.0512(6) 0.0043(5) -0.0040(4) -0.0015(5)
N1 0.114(7) 0.101(6) 0.044(4) -0.001(4) -0.006(4) -0.028(5)
N2 0.041(4) 0.227(12) 0.061(5) -0.037(6) -0.006(3) -0.013(6)
O1 0.145(8) 0.172(9) 0.063(5) 0.012(5) -0.026(5) -0.064(7)
O2 0.132(10) 0.73(5) 0.067(6) -0.089(14) 0.026(6) -0.132(18)
O3 0.086(5) 0.062(3) 0.064(4) 0.004(3) -0.007(3) 0.000(3)
O4 0.067(4) 0.061(3) 0.071(4) 0.005(3) -0.011(3) -0.005(3)
O5 0.062(4) 0.067(3) 0.067(4) 0.000(3) -0.014(3) -0.006(3)
O6 0.059(3) 0.055(3) 0.065(3) -0.003(2) 0.003(3) -0.009(2)
O7 0.034(3) 0.104(5) 0.055(3) -0.015(3) 0.005(2) -0.001(3)
O8 0.042(3) 0.107(4) 0.043(3) -0.009(3) -0.007(2) 0.006(3)
O9 0.045(3) 0.101(5) 0.051(3) -0.016(3) -0.001(2) -0.003(3)
O10 0.029(3) 0.097(4) 0.061(3) -0.010(3) -0.003(2) -0.003(3)
C1 0.106(9) 0.115(9) 0.064(6) -0.001(6) -0.022(6) -0.017(7)
C2 0.121(12) 0.38(3) 0.070(8) -0.061(13) 0.016(8) -0.088(17)
C3 0.097(12) 0.87(9) 0.079(10) -0.04(2) 0.001(9) -0.10(3)
C4 0.068(7) 0.230(17) 0.059(6) -0.033(8) 0.013(5) -0.008(8)
C5 0.149(15) 0.48(4) 0.064(8) -0.087(15) 0.030(8) -0.16(2)
C6 0.109(11) 0.245(19) 0.078(8) -0.021(10) -0.001(7) -0.051(12)
C7 0.095(8) 0.112(8) 0.046(5) 0.007(5) -0.010(5) -0.009(7)
C8 0.050(7) 0.34(3) 0.100(10) -0.037(13) -0.014(6) -0.017(11)
C9 0.090(7) 0.079(6) 0.049(5) -0.008(4) -0.002(4) -0.026(5)
C10 0.090(7) 0.078(6) 0.044(5) 0.009(4) -0.005(4) -0.006(5)
C11 0.053(5) 0.059(5) 0.052(5) -0.005(4) 0.002(4) 0.001(4)
C12 0.047(4) 0.060(5) 0.053(4) -0.003(3) -0.008(3) -0.002(3)
C13 0.049(4) 0.064(5) 0.052(4) 0.001(3) 0.001(3) -0.003(4)
C14 0.083(7) 0.057(5) 0.065(5) -0.005(4) -0.013(5) -0.011(4)
C15 0.045(4) 0.060(5) 0.063(5) 0.007(4) -0.007(4) 0.000(4)
C16 0.039(4) 0.076(6) 0.051(5) -0.003(4) -0.004(3) 0.000(4)
C17 0.051(5) 0.156(10) 0.039(4) -0.024(5) -0.002(3) -0.004(5)
C18 0.037(4) 0.129(8) 0.057(5) -0.021(5) 0.004(3) -0.001(4)
C19 0.036(4) 0.101(6) 0.041(4) -0.011(4) -0.007(3) 0.000(4)
C20 0.038(4) 0.080(5) 0.050(4) -0.011(4) -0.003(3) -0.006(4)
C21 0.034(3) 0.089(5) 0.043(4) -0.005(4) -0.003(3) 0.002(4)
C22 0.034(4) 0.099(7) 0.068(5) -0.015(4) -0.005(3) -0.003(4)
C23 0.033(4) 0.079(5) 0.052(4) -0.007(4) -0.008(3) -0.002(4)
C24 0.047(4) 0.067(4) 0.063(5) 0.006(4) 0.004(3) 0.000(4)
O1S 0.108(6) 0.106(6) 0.114(6) 0.042(5) -0.037(5) 0.006(5)
O2S 0.071(4) 0.107(5) 0.084(5) -0.011(4) 0.000(3) -0.019(4)
O3S 0.124(6) 0.108(6) 0.064(4) 0.019(4) -0.006(4) -0.007(5)
O4S 0.80(6) 0.22(2) 0.69(6) 0.36(3) -0.49(5) -0.27(3)
O5S 0.56(4) 0.29(2) 0.39(3) 0.28(2) 0.25(3) 0.25(3)
O6S 0.24(3) 0.143(19) 0.135(16) -0.027(14) 0.033(18) 0.050(19)
O7S 0.26(4) 0.39(6) 0.23(3) 0.11(3) 0.14(3) 0.19(4)
O8S 0.40(5) 0.30(3) 0.046(10) -0.013(13) 0.061(16) -0.23(3)
O9S 0.27(7) 0.11(3) 0.28(7) -0.04(4) 0.16(6) -0.06(4)
O10S 0.64(7) 0.77(8) 0.31(4) 0.28(5) 0.29(4) 0.27(7)

_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 2.004(5) 2_655 ?
Co1 O3 2.021(6) . ?
Co1 O7 2.090(5) 2 ?
Co1 O5 2.137(6) 2_656 ?
Co1 O8 2.216(5) 2 ?
Co1 O6 2.245(6) 2_656 ?
Co1 C23 2.451(3) 2 ?
Co2 O4 2.052(6) . ?
Co2 O9 2.062(5) 2_655 ?
Co2 O2S 2.094(2) . ?
Co2 O3S 2.098(3) . ?
Co2 O1S 2.114(3) . ?
Co2 O6 2.134(5) 2_656 ?
N1 C7 1.314(9) . ?
N1 C9 1.435(8) . ?
N1 H1B 0.9000 . ?
N2 C8 1.366(8) . ?
N2 C17 1.422(8) . ?
N2 H2B 0.9001 . ?
O1 C7 1.250(9) . ?
O2 C8 1.259(14) . ?
O3 C15 1.237(6) . ?
O4 C15 1.242(6) . ?
O5 C16 1.248(6) . ?
O5 Co1 2.137(6) 2_646 ?
O6 C16 1.272(5) . ?
O6 Co2 2.134(5) 2_646 ?
O6 Co1 2.245(6) 2_646 ?
O7 C23 1.260(5) . ?
O7 Co1 2.090(5) 2_545 ?
O8 C23 1.247(5) . ?
O8 Co1 2.216(5) 2_545 ?
O9 C24 1.234(5) . ?
O9 Co2 2.062(5) 2_645 ?
O10 C24 1.260(5) . ?
O10 Co1 2.004(5) 2_645 ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C1 C7 1.4811 . ?
C2 C3 1.3900 . ?
C2 H2 0.9300 . ?
C3 C4 1.3900 . ?
C3 H3 0.9300 . ?
C4 C5 1.3900 . ?
C4 C8 1.4753 . ?
C5 C6 1.3900 . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C9 C10 1.3775 . ?
C9 C14 1.3853 . ?
C10 C11 1.4274 . ?
C10 H10 0.9300 . ?
C11 C12 1.3512 . ?
C11 C15 1.5030 . ?
C12 C13 1.4252 . ?
C12 H12 0.9300 . ?
C13 C14 1.4380 . ?
C13 C16 1.4586 . ?
C14 H14 0.9300 . ?
C17 C18 1.3643 . ?
C17 C22 1.4174 . ?
C18 C19 1.3933 . ?
C18 H18 0.9300 . ?
C19 C20 1.3529 . ?
C19 C23 1.5277 . ?
C20 C21 1.4175 . ?
C20 H20 0.9300 . ?
C21 C22 1.3827 . ?
C21 C24 1.5057 . ?
C22 H22 0.9300 . ?
C23 Co1 2.451(2) 2_545 ?
O1S H1SA 0.8500 . ?
O1S H1SB 0.8500 . ?
O2S H2SA 0.8499 . ?
O2S H2SB 0.8499 . ?
O3S H3SA 0.8499 . ?
O3S H3SB 0.8502 . ?
O4S H4SA 0.8501 . ?
O4S H4SC 0.8500 . ?
O5S H5SD 0.8500 . ?
O5S H5SB 0.8501 . ?
O6S H6SA 0.8500 . ?
O6S H6SB 0.8499 . ?
O7S H7SA 0.8499 . ?
O7S H7SB 0.8499 . ?
O8S H8SB 0.8502 . ?
O8S H8SC 0.8501 . ?
O9S H9SA 0.8500 . ?
O9S H9SB 0.8501 . ?
O10S H10A 0.8499 . ?
O10S H10C 0.8501 . ?

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 O3 95.8(3) 2_655 . ?
O10 Co1 O7 100.1(2) 2_655 2 ?
O3 Co1 O7 98.2(3) . 2 ?
O10 Co1 O5 95.1(3) 2_655 2_656 ?
O3 Co1 O5 158.2(3) . 2_656 ?
O7 Co1 O5 98.4(2) 2 2_656 ?
O10 Co1 O8 161.53(19) 2_655 2 ?
O3 Co1 O8 88.2(3) . 2 ?
O7 Co1 O8 61.41(18) 2 2 ?
O5 Co1 O8 87.4(3) 2_656 2 ?
O10 Co1 O6 99.6(2) 2_655 2_656 ?
O3 Co1 O6 99.6(2) . 2_656 ?
O7 Co1 O6 151.8(2) 2 2_656 ?
O5 Co1 O6 59.9(2) 2_656 2_656 ?
O8 Co1 O6 97.46(19) 2 2_656 ?
O10 Co1 C23 131.07(17) 2_655 2 ?
O3 Co1 C23 93.8(2) . 2 ?
O7 Co1 C23 30.94(15) 2 2 ?
O5 Co1 C23 93.23(17) 2_656 2 ?
O8 Co1 C23 30.47(14) 2 2 ?
O6 Co1 C23 125.75(17) 2_656 2 ?
O4 Co2 O9 99.4(2) . 2_655 ?
O4 Co2 O2S 174.8(2) . . ?
O9 Co2 O2S 85.65(19) 2_655 . ?
O4 Co2 O3S 89.16(19) . . ?
O9 Co2 O3S 170.20(18) 2_655 . ?
O2S Co2 O3S 85.69(8) . . ?
O4 Co2 O1S 89.85(19) . . ?
O9 Co2 O1S 86.14(18) 2_655 . ?
O2S Co2 O1S 89.49(12) . . ?
O3S Co2 O1S 89.21(11) . . ?
O4 Co2 O6 87.9(2) . 2_656 ?
O9 Co2 O6 92.0(2) 2_655 2_656 ?
O2S Co2 O6 93.00(19) . 2_656 ?
O3S Co2 O6 93.05(18) . 2_656 ?
O1S Co2 O6 176.76(17) . 2_656 ?
C7 N1 C9 124.8(6) . . ?
C7 N1 H1B 112.7 . . ?
C9 N1 H1B 112.3 . . ?
C8 N2 C17 128.1(6) . . ?
C8 N2 H2B 113.0 . . ?
C17 N2 H2B 113.1 . . ?
C15 O3 Co1 128.9(4) . . ?
C15 O4 Co2 134.1(4) . . ?
C16 O5 Co1 92.5(3) . 2_646 ?
C16 O6 Co2 144.8(4) . 2_646 ?
C16 O6 Co1 87.0(3) . 2_646 ?
Co2 O6 Co1 105.4(2) 2_646 2_646 ?
C23 O7 Co1 90.6(3) . 2_545 ?
C23 O8 Co1 85.3(3) . 2_545 ?
C24 O9 Co2 144.2(4) . 2_645 ?
C24 O10 Co1 124.9(4) . 2_645 ?
C2 C1 C6 120.0 . . ?
C2 C1 C7 117.2 . . ?
C6 C1 C7 122.8 . . ?
C3 C2 C1 120.0 . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 C8 122.7 . . ?
C3 C4 C8 116.9 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
O1 C7 N1 125.0(5) . . ?
O1 C7 C1 118.2(4) . . ?
N1 C7 C1 116.5(3) . . ?
O2 C8 N2 117.3(6) . . ?
O2 C8 C4 123.9(4) . . ?
N2 C8 C4 118.3(3) . . ?
C10 C9 C14 122.2 . . ?
C10 C9 N1 116.7(4) . . ?
C14 C9 N1 121.1(4) . . ?
C9 C10 C11 119.7 . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C12 C11 C10 119.4 . . ?
C12 C11 C15 122.4 . . ?
C10 C11 C15 118.2 . . ?
C11 C12 C13 121.7 . . ?
C11 C12 H12 119.1 . . ?
C13 C12 H12 119.1 . . ?
C12 C13 C14 118.4 . . ?
C12 C13 C16 121.1 . . ?
C14 C13 C16 120.4 . . ?
C9 C14 C13 118.3 . . ?
C9 C14 H14 120.9 . . ?
C13 C14 H14 120.9 . . ?
O3 C15 O4 126.5(4) . . ?
O3 C15 C11 116.8(3) . . ?
O4 C15 C11 116.5(3) . . ?
O5 C16 O6 120.5(4) . . ?
O5 C16 C13 119.2(3) . . ?
O6 C16 C13 120.3(3) . . ?
C18 C17 C22 120.2 . . ?
C18 C17 N2 124.8(3) . . ?
C22 C17 N2 114.9(3) . . ?
C17 C18 C19 118.9 . . ?
C17 C18 H18 120.6 . . ?
C19 C18 H18 120.6 . . ?
C20 C19 C18 122.3 . . ?
C20 C19 C23 119.3 . . ?
C18 C19 C23 118.2 . . ?
C19 C20 C21 119.6 . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C22 C21 C20 118.8 . . ?
C22 C21 C24 121.0 . . ?
C20 C21 C24 120.1 . . ?
C21 C22 C17 120.1 . . ?
C21 C22 H22 120.0 . . ?
C17 C22 H22 120.0 . . ?
O8 C23 O7 122.8(4) . . ?
O8 C23 C19 117.6(3) . . ?
O7 C23 C19 119.6(2) . . ?
O8 C23 Co1 64.3(2) . 2_545 ?
O7 C23 Co1 58.5(2) . 2_545 ?
C19 C23 Co1 178.07(8) . 2_545 ?
O9 C24 O10 126.4(4) . . ?
O9 C24 C21 117.0(3) . . ?
O10 C24 C21 116.6(2) . . ?
Co2 O1S H1SA 103.3 . . ?
Co2 O1S H1SB 103.2 . . ?
H1SA O1S H1SB 105.2 . . ?
Co2 O2S H2SA 119.4 . . ?
Co2 O2S H2SB 119.2 . . ?
H2SA O2S H2SB 116.9 . . ?
Co2 O3S H3SA 119.4 . . ?
Co2 O3S H3SB 119.5 . . ?
H3SA O3S H3SB 117.1 . . ?
H4SA O4S H4SC 109.5 . . ?
H5SD O5S H5SB 108.2 . . ?
H6SA O6S H6SB 109.5 . . ?
H7SA O7S H7SB 109.5 . . ?
H8SB O8S H8SC 109.5 . . ?
H9SA O9S H9SB 109.5 . . ?
H10A O10S H10C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.764
_refine_diff_density_min         -0.632
_refine_diff_density_rms         0.145