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


data_global
_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_name        'Jingming Zhang'
_publ_contact_author_email       jingming@eden.rutgers.edu
loop_
_publ_author_name
'Jingming Zhang.'
'Ankush V. Biradar'
'Sanhita Pramanik'
'Thomas J. Emge'
'Jing Li.'
'Tewodros Asefa'

data_sp3-30d-final
_database_code_depnum_ccdc_archive 'CCDC 807547'
#TrackingRef 'web_deposit_cif_file_0_JingmingZhang_1294692317.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H18 O10 Co, 2(H2 O)'
_chemical_formula_sum            'C28 H22 Co O12'
_chemical_formula_weight         609.39

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'
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           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   6.5938(6)
_cell_length_b                   7.3333(7)
_cell_length_c                   25.306(2)
_cell_angle_alpha                88.223(1)
_cell_angle_beta                 89.712(2)
_cell_angle_gamma                89.770(2)
_cell_volume                     1223.1(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7801
_cell_measurement_theta_min      3.19
_cell_measurement_theta_max      31.61

_exptl_crystal_description       lathe
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             626
_exptl_absorpt_coefficient_mu    0.774
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8605
_exptl_absorpt_correction_T_max  0.9623
_exptl_absorpt_process_details   'Bruker SAINT (SADABS)'

_exptl_special_details           
;
Minor twinning was ignored. Cell is nearly C-centered and nearly
monoclinic, but only triclinic symmetry was obtained from analysis
of symmetry equivalents.
;

_diffrn_ambient_temperature      100(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 SMART APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15498
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_sigmaI/netI    0.0485
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         2.42
_diffrn_reflns_theta_max         31.62
_reflns_number_total             8044
_reflns_number_gt                6176
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of 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^)+(0.1000P)^2^+2.0000P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8044
_refine_ls_number_parameters     391
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_gt           0.0662
_refine_ls_wR_factor_ref         0.1785
_refine_ls_wR_factor_gt          0.1667
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_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
Co1 Co 0.5000 0.0000 0.0000 0.00440(11) Uani 1 2 d S . .
Co2 Co 0.0000 0.5000 0.0000 0.00460(11) Uani 1 2 d S . .
O1 O 0.1184(3) -0.3412(3) -0.06292(7) 0.0115(3) Uani 1 1 d . . .
O2 O 0.4221(3) -0.2469(2) -0.03567(7) 0.0104(3) Uani 1 1 d . . .
O3 O 0.2559(3) -0.5284(3) -0.48992(8) 0.0157(4) Uani 1 1 d . . .
O4 O 0.3803(3) -0.7601(3) -0.43997(8) 0.0163(4) Uani 1 1 d . . .
H4O H 0.349(7) -0.824(6) -0.4651(17) 0.024 Uiso 1 1 d . . .
O5 O 0.5099(3) -0.1139(3) -0.28444(7) 0.0150(4) Uani 1 1 d . . .
O6 O 0.3841(3) 0.1589(2) -0.06331(7) 0.0116(3) Uani 1 1 d . . .
O7 O 0.0780(3) 0.2515(2) -0.03582(7) 0.0105(3) Uani 1 1 d . . .
O8 O -0.1298(3) -0.2592(3) -0.43611(8) 0.0155(4) Uani 1 1 d . . .
H8O H -0.155(7) -0.322(6) -0.4597(17) 0.023 Uiso 1 1 d . . .
O9 O -0.2426(3) -0.0273(3) -0.48758(7) 0.0159(4) Uani 1 1 d . . .
O10 O -0.0045(3) 0.3980(2) -0.28368(7) 0.0141(4) Uani 1 1 d . . .
O1W O 0.7783(3) -0.0099(3) -0.03798(7) 0.0110(3) Uani 1 1 d . . .
H1W1 H 0.859(6) -0.096(5) -0.0179(14) 0.016 Uiso 1 1 d . . .
H1W2 H 0.847(6) 0.098(5) -0.0405(14) 0.016 Uiso 1 1 d . . .
O2W O -0.2769(3) 0.4914(2) -0.03777(7) 0.0109(3) Uani 1 1 d . . .
H2W1 H -0.351(6) 0.605(5) -0.0418(14) 0.016 Uiso 1 1 d . . .
H2W2 H -0.353(6) 0.408(5) -0.0204(14) 0.016 Uiso 1 1 d . . .
C1 C 0.3498(4) -0.2334(3) -0.12853(9) 0.0103(4) Uani 1 1 d . . .
C2 C 0.2099(4) -0.2606(3) -0.16868(10) 0.0120(4) Uani 1 1 d . . .
H2 H 0.0772 -0.3021 -0.1600 0.014 Uiso 1 1 calc R . .
C3 C 0.2627(4) -0.2277(4) -0.22112(10) 0.0141(5) Uani 1 1 d . . .
H3 H 0.1678 -0.2474 -0.2485 0.017 Uiso 1 1 calc R . .
C4 C 0.4585(4) -0.1649(3) -0.23320(9) 0.0132(5) Uani 1 1 d . . .
C5 C 0.5985(4) -0.1382(4) -0.19394(10) 0.0146(5) Uani 1 1 d . . .
H5 H 0.7308 -0.0961 -0.2027 0.018 Uiso 1 1 calc R . .
C6 C 0.5444(4) -0.1736(3) -0.14121(10) 0.0126(4) Uani 1 1 d . . .
H6 H 0.6406 -0.1568 -0.1140 0.015 Uiso 1 1 calc R . .
C7 C 0.2903(4) -0.2756(3) -0.07221(9) 0.0093(4) Uani 1 1 d . . .
C8 C 0.3885(4) -0.4660(3) -0.40539(9) 0.0098(4) Uani 1 1 d . . .
C9 C 0.3684(4) -0.2770(3) -0.41336(10) 0.0118(4) Uani 1 1 d . . .
H9 H 0.3271 -0.2283 -0.4468 0.014 Uiso 1 1 calc R . .
C10 C 0.4087(4) -0.1607(3) -0.37247(10) 0.0122(4) Uani 1 1 d . . .
H10 H 0.3958 -0.0323 -0.3777 0.015 Uiso 1 1 calc R . .
C11 C 0.4679(4) -0.2347(3) -0.32380(9) 0.0108(4) Uani 1 1 d . . .
C12 C 0.4923(4) -0.4221(3) -0.31558(10) 0.0136(4) Uani 1 1 d . . .
H12 H 0.5359 -0.4703 -0.2822 0.016 Uiso 1 1 calc R . .
C13 C 0.4522(4) -0.5376(4) -0.35661(10) 0.0133(4) Uani 1 1 d . . .
H13 H 0.4682 -0.6657 -0.3514 0.016 Uiso 1 1 calc R . .
C14 C 0.3372(4) -0.5884(3) -0.44870(10) 0.0111(4) Uani 1 1 d . . .
C15 C 0.1521(4) 0.2650(3) -0.12853(9) 0.0097(4) Uani 1 1 d . . .
C16 C 0.2940(4) 0.2430(3) -0.16898(10) 0.0125(4) Uani 1 1 d . . .
H16 H 0.4275 0.2027 -0.1606 0.015 Uiso 1 1 calc R . .
C17 C 0.2412(4) 0.2796(4) -0.22135(10) 0.0147(5) Uani 1 1 d . . .
H17 H 0.3371 0.2629 -0.2489 0.018 Uiso 1 1 calc R . .
C18 C 0.0465(4) 0.3408(3) -0.23276(10) 0.0139(5) Uani 1 1 d . . .
C19 C -0.0980(4) 0.3603(4) -0.19324(10) 0.0147(5) Uani 1 1 d . . .
H19 H -0.2318 0.3993 -0.2017 0.018 Uiso 1 1 calc R . .
C20 C -0.0438(4) 0.3215(4) -0.14086(10) 0.0133(4) Uani 1 1 d . . .
H20 H -0.1415 0.3339 -0.1135 0.016 Uiso 1 1 calc R . .
C21 C 0.2114(4) 0.2232(3) -0.07241(9) 0.0088(4) Uani 1 1 d . . .
C22 C -0.1139(4) 0.0365(3) -0.40275(9) 0.0098(4) Uani 1 1 d . . .
C23 C -0.0678(4) -0.0337(3) -0.35239(10) 0.0116(4) Uani 1 1 d . . .
H23 H -0.0631 -0.1619 -0.3459 0.014 Uiso 1 1 calc R . .
C24 C -0.0286(4) 0.0839(3) -0.31149(9) 0.0117(4) Uani 1 1 d . . .
H24 H 0.0012 0.0368 -0.2770 0.014 Uiso 1 1 calc R . .
C25 C -0.0336(4) 0.2709(3) -0.32191(9) 0.0098(4) Uani 1 1 d . . .
C26 C -0.0747(4) 0.3429(3) -0.37234(9) 0.0115(4) Uani 1 1 d . . .
H26 H -0.0733 0.4710 -0.3791 0.014 Uiso 1 1 calc R . .
C27 C -0.1174(4) 0.2252(3) -0.41242(9) 0.0114(4) Uani 1 1 d . . .
H27 H -0.1494 0.2729 -0.4467 0.014 Uiso 1 1 calc R . .
C28 C -0.1669(4) -0.0870(3) -0.44561(10) 0.0108(4) Uani 1 1 d . . .

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 0.00440(19) 0.00452(19) 0.00433(19) -0.00066(13) -0.00057(13) -0.00047(13)
Co2 0.00449(19) 0.00460(19) 0.00474(19) -0.00058(13) -0.00037(13) 0.00009(13)
O1 0.0102(8) 0.0147(8) 0.0095(8) 0.0010(6) 0.0000(6) -0.0014(6)
O2 0.0113(8) 0.0116(8) 0.0083(7) -0.0002(6) -0.0033(6) 0.0002(6)
O3 0.0228(10) 0.0136(8) 0.0109(8) -0.0011(7) -0.0064(7) -0.0008(7)
O4 0.0256(10) 0.0099(8) 0.0135(9) -0.0036(7) -0.0058(7) 0.0014(7)
O5 0.0262(10) 0.0130(8) 0.0059(8) -0.0026(6) 0.0022(7) -0.0087(7)
O6 0.0112(8) 0.0135(8) 0.0102(8) 0.0012(6) -0.0017(6) 0.0011(6)
O7 0.0123(8) 0.0098(8) 0.0094(8) -0.0005(6) 0.0008(6) -0.0002(6)
O8 0.0236(10) 0.0102(8) 0.0129(9) -0.0024(7) -0.0057(7) 0.0020(7)
O9 0.0233(10) 0.0138(9) 0.0108(8) -0.0010(7) -0.0060(7) -0.0007(7)
O10 0.0256(10) 0.0103(8) 0.0063(8) -0.0002(6) -0.0051(7) 0.0008(7)
O1W 0.0094(8) 0.0123(8) 0.0111(8) 0.0007(6) -0.0004(6) -0.0002(6)
O2W 0.0088(8) 0.0112(8) 0.0124(8) 0.0027(6) -0.0004(6) -0.0006(6)
C1 0.0119(10) 0.0105(10) 0.0086(10) -0.0017(8) -0.0005(8) 0.0005(8)
C2 0.0125(10) 0.0129(11) 0.0106(10) 0.0003(8) -0.0007(8) -0.0025(8)
C3 0.0179(12) 0.0148(11) 0.0095(10) -0.0007(8) -0.0016(8) -0.0014(9)
C4 0.0243(13) 0.0094(10) 0.0060(10) -0.0016(8) 0.0013(8) -0.0020(9)
C5 0.0153(11) 0.0177(12) 0.0110(11) -0.0025(9) 0.0019(8) -0.0036(9)
C6 0.0154(11) 0.0129(11) 0.0096(10) -0.0015(8) 0.0000(8) -0.0020(8)
C7 0.0121(10) 0.0072(9) 0.0087(10) -0.0021(7) -0.0010(8) 0.0016(8)
C8 0.0112(10) 0.0102(10) 0.0079(10) -0.0012(8) -0.0004(7) 0.0003(8)
C9 0.0129(11) 0.0122(10) 0.0103(10) -0.0001(8) -0.0012(8) 0.0000(8)
C10 0.0149(11) 0.0112(10) 0.0105(10) 0.0003(8) 0.0009(8) -0.0019(8)
C11 0.0136(10) 0.0125(10) 0.0063(9) -0.0011(8) 0.0006(8) -0.0033(8)
C12 0.0200(12) 0.0130(11) 0.0078(10) 0.0004(8) -0.0013(8) -0.0002(9)
C13 0.0185(12) 0.0119(10) 0.0096(10) -0.0012(8) -0.0025(8) 0.0008(9)
C14 0.0121(10) 0.0117(10) 0.0093(10) -0.0007(8) 0.0004(8) -0.0009(8)
C15 0.0123(10) 0.0091(10) 0.0078(10) -0.0015(7) -0.0012(8) -0.0004(8)
C16 0.0147(11) 0.0130(11) 0.0099(10) -0.0006(8) 0.0000(8) 0.0022(8)
C17 0.0202(12) 0.0141(11) 0.0097(11) -0.0009(8) 0.0005(9) 0.0021(9)
C18 0.0245(13) 0.0098(10) 0.0072(10) 0.0003(8) -0.0042(9) -0.0008(9)
C19 0.0152(11) 0.0166(11) 0.0122(11) 0.0007(9) -0.0042(9) 0.0002(9)
C20 0.0159(11) 0.0147(11) 0.0093(10) -0.0007(8) -0.0016(8) 0.0020(9)
C21 0.0117(10) 0.0075(9) 0.0073(9) -0.0008(7) -0.0012(7) -0.0015(8)
C22 0.0116(10) 0.0111(10) 0.0069(10) -0.0002(8) -0.0019(7) -0.0002(8)
C23 0.0160(11) 0.0094(10) 0.0093(10) 0.0013(8) -0.0026(8) -0.0012(8)
C24 0.0179(11) 0.0095(10) 0.0077(10) 0.0011(8) -0.0026(8) -0.0006(8)
C25 0.0131(10) 0.0096(10) 0.0066(9) -0.0017(7) -0.0015(7) -0.0005(8)
C26 0.0177(11) 0.0097(10) 0.0070(10) 0.0000(8) -0.0028(8) 0.0001(8)
C27 0.0152(11) 0.0114(10) 0.0076(10) 0.0003(8) -0.0021(8) -0.0006(8)
C28 0.0113(10) 0.0109(10) 0.0104(10) -0.0011(8) -0.0011(8) -0.0016(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 O1W 2.0691(18) . ?
Co1 O1W 2.0691(18) 2_655 ?
Co1 O6 2.0970(18) 2_655 ?
Co1 O6 2.0970(18) . ?
Co1 O2 2.1144(18) . ?
Co1 O2 2.1145(18) 2_655 ?
Co2 O2W 2.0673(18) . ?
Co2 O2W 2.0673(18) 2_565 ?
Co2 O1 2.0929(18) 2 ?
Co2 O1 2.0929(18) 1_565 ?
Co2 O7 2.1204(17) . ?
Co2 O7 2.1205(17) 2_565 ?
O1 C7 1.252(3) . ?
O1 Co2 2.0929(18) 1_545 ?
O2 C7 1.294(3) . ?
O3 C14 1.243(3) . ?
O4 C14 1.302(3) . ?
O4 H4O 0.83(4) . ?
O5 C4 1.379(3) . ?
O5 C11 1.383(3) . ?
O6 C21 1.251(3) . ?
O7 C21 1.295(3) . ?
O8 C28 1.300(3) . ?
O8 H8O 0.78(4) . ?
O9 C28 1.243(3) . ?
O10 C25 1.379(3) . ?
O10 C18 1.385(3) . ?
O1W H1W1 0.96(4) . ?
O1W H1W2 0.91(4) . ?
O2W H2W1 0.97(4) . ?
O2W H2W2 0.89(4) . ?
C1 C6 1.391(3) . ?
C1 C2 1.395(3) . ?
C1 C7 1.500(3) . ?
C2 C3 1.384(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.402(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.378(4) . ?
C5 C6 1.396(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C8 C13 1.393(3) . ?
C8 C9 1.400(3) . ?
C8 C14 1.479(3) . ?
C9 C10 1.389(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.388(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.392(4) . ?
C12 C13 1.388(3) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C15 C20 1.389(3) . ?
C15 C16 1.396(3) . ?
C15 C21 1.497(3) . ?
C16 C17 1.390(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.387(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.388(4) . ?
C19 C20 1.395(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C22 C23 1.394(3) . ?
C22 C27 1.398(3) . ?
C22 C28 1.478(3) . ?
C23 C24 1.393(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.389(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.393(3) . ?
C26 C27 1.383(3) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?

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
O1W Co1 O1W 180.0 . 2_655 ?
O1W Co1 O6 90.25(7) . 2_655 ?
O1W Co1 O6 89.75(7) 2_655 2_655 ?
O1W Co1 O6 89.75(7) . . ?
O1W Co1 O6 90.25(7) 2_655 . ?
O6 Co1 O6 180.00(6) 2_655 . ?
O1W Co1 O2 88.78(7) . . ?
O1W Co1 O2 91.22(7) 2_655 . ?
O6 Co1 O2 87.39(7) 2_655 . ?
O6 Co1 O2 92.61(7) . . ?
O1W Co1 O2 91.22(7) . 2_655 ?
O1W Co1 O2 88.78(7) 2_655 2_655 ?
O6 Co1 O2 92.61(7) 2_655 2_655 ?
O6 Co1 O2 87.39(7) . 2_655 ?
O2 Co1 O2 180.0 . 2_655 ?
O2W Co2 O2W 180.0 . 2_565 ?
O2W Co2 O1 89.93(7) . 2 ?
O2W Co2 O1 90.07(7) 2_565 2 ?
O2W Co2 O1 90.07(7) . 1_565 ?
O2W Co2 O1 89.93(7) 2_565 1_565 ?
O1 Co2 O1 180.00(11) 2 1_565 ?
O2W Co2 O7 88.46(7) . . ?
O2W Co2 O7 91.54(7) 2_565 . ?
O1 Co2 O7 87.02(7) 2 . ?
O1 Co2 O7 92.98(7) 1_565 . ?
O2W Co2 O7 91.54(7) . 2_565 ?
O2W Co2 O7 88.46(7) 2_565 2_565 ?
O1 Co2 O7 92.98(7) 2 2_565 ?
O1 Co2 O7 87.02(7) 1_565 2_565 ?
O7 Co2 O7 180.0 . 2_565 ?
C7 O1 Co2 132.92(16) . 1_545 ?
C7 O2 Co1 129.27(15) . . ?
C14 O4 H4O 113(3) . . ?
C4 O5 C11 117.80(19) . . ?
C21 O6 Co1 132.19(16) . . ?
C21 O7 Co2 128.65(15) . . ?
C28 O8 H8O 114(3) . . ?
C25 O10 C18 119.8(2) . . ?
Co1 O1W H1W1 106(2) . . ?
Co1 O1W H1W2 115(2) . . ?
H1W1 O1W H1W2 108(3) . . ?
Co2 O2W H2W1 117(2) . . ?
Co2 O2W H2W2 107(2) . . ?
H2W1 O2W H2W2 110(3) . . ?
C6 C1 C2 119.8(2) . . ?
C6 C1 C7 120.7(2) . . ?
C2 C1 C7 119.4(2) . . ?
C3 C2 C1 120.6(2) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C2 C3 C4 118.9(2) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C5 C4 O5 118.3(2) . . ?
C5 C4 C3 121.1(2) . . ?
O5 C4 C3 120.4(2) . . ?
C4 C5 C6 119.6(2) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C1 C6 C5 120.0(2) . . ?
C1 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
O1 C7 O2 123.2(2) . . ?
O1 C7 C1 118.6(2) . . ?
O2 C7 C1 118.1(2) . . ?
C13 C8 C9 120.0(2) . . ?
C13 C8 C14 120.5(2) . . ?
C9 C8 C14 119.5(2) . . ?
C10 C9 C8 120.2(2) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C11 C10 C9 119.0(2) . . ?
C11 C10 H10 120.5 . . ?
C9 C10 H10 120.5 . . ?
O5 C11 C10 117.2(2) . . ?
O5 C11 C12 121.4(2) . . ?
C10 C11 C12 121.4(2) . . ?
C13 C12 C11 119.3(2) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C12 C13 C8 120.1(2) . . ?
C12 C13 H13 120.0 . . ?
C8 C13 H13 120.0 . . ?
O3 C14 O4 123.4(2) . . ?
O3 C14 C8 121.1(2) . . ?
O4 C14 C8 115.4(2) . . ?
C20 C15 C16 119.7(2) . . ?
C20 C15 C21 120.7(2) . . ?
C16 C15 C21 119.6(2) . . ?
C17 C16 C15 120.4(2) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C18 C17 C16 119.1(2) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
O10 C18 C17 120.5(2) . . ?
O10 C18 C19 117.9(2) . . ?
C17 C18 C19 121.4(2) . . ?
C18 C19 C20 119.0(2) . . ?
C18 C19 H19 120.5 . . ?
C20 C19 H19 120.5 . . ?
C15 C20 C19 120.4(2) . . ?
C15 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
O6 C21 O7 123.4(2) . . ?
O6 C21 C15 118.8(2) . . ?
O7 C21 C15 117.8(2) . . ?
C23 C22 C27 119.9(2) . . ?
C23 C22 C28 120.5(2) . . ?
C27 C22 C28 119.6(2) . . ?
C24 C23 C22 120.2(2) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C25 C24 C23 119.0(2) . . ?
C25 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
O10 C25 C24 123.3(2) . . ?
O10 C25 C26 115.2(2) . . ?
C24 C25 C26 121.5(2) . . ?
C27 C26 C25 119.1(2) . . ?
C27 C26 H26 120.5 . . ?
C25 C26 H26 120.5 . . ?
C26 C27 C22 120.4(2) . . ?
C26 C27 H27 119.8 . . ?
C22 C27 H27 119.8 . . ?
O9 C28 O8 123.2(2) . . ?
O9 C28 C22 121.1(2) . . ?
O8 C28 C22 115.7(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
O1W Co1 O2 C7 -110.4(2) . . . . ?
O1W Co1 O2 C7 69.6(2) 2_655 . . . ?
O6 Co1 O2 C7 159.3(2) 2_655 . . . ?
O6 Co1 O2 C7 -20.7(2) . . . . ?
O2 Co1 O2 C7 135(5) 2_655 . . . ?
O1W Co1 O6 C21 177.8(2) . . . . ?
O1W Co1 O6 C21 -2.2(2) 2_655 . . . ?
O6 Co1 O6 C21 66(15) 2_655 . . . ?
O2 Co1 O6 C21 89.1(2) . . . . ?
O2 Co1 O6 C21 -90.9(2) 2_655 . . . ?
O2W Co2 O7 C21 110.7(2) . . . . ?
O2W Co2 O7 C21 -69.3(2) 2_565 . . . ?
O1 Co2 O7 C21 -159.3(2) 2 . . . ?
O1 Co2 O7 C21 20.7(2) 1_565 . . . ?
O7 Co2 O7 C21 -141.6(18) 2_565 . . . ?
C6 C1 C2 C3 -0.3(4) . . . . ?
C7 C1 C2 C3 -178.2(2) . . . . ?
C1 C2 C3 C4 -0.6(4) . . . . ?
C11 O5 C4 C5 134.5(3) . . . . ?
C11 O5 C4 C3 -50.8(3) . . . . ?
C2 C3 C4 C5 0.9(4) . . . . ?
C2 C3 C4 O5 -173.7(2) . . . . ?
O5 C4 C5 C6 174.5(2) . . . . ?
C3 C4 C5 C6 -0.3(4) . . . . ?
C2 C1 C6 C5 1.0(4) . . . . ?
C7 C1 C6 C5 178.8(2) . . . . ?
C4 C5 C6 C1 -0.7(4) . . . . ?
Co2 O1 C7 O2 -22.2(4) 1_545 . . . ?
Co2 O1 C7 C1 155.73(17) 1_545 . . . ?
Co1 O2 C7 O1 -101.4(3) . . . . ?
Co1 O2 C7 C1 80.7(3) . . . . ?
C6 C1 C7 O1 -175.0(2) . . . . ?
C2 C1 C7 O1 2.8(3) . . . . ?
C6 C1 C7 O2 3.0(3) . . . . ?
C2 C1 C7 O2 -179.1(2) . . . . ?
C13 C8 C9 C10 -1.0(4) . . . . ?
C14 C8 C9 C10 177.6(2) . . . . ?
C8 C9 C10 C11 -0.3(4) . . . . ?
C4 O5 C11 C10 144.4(2) . . . . ?
C4 O5 C11 C12 -38.2(4) . . . . ?
C9 C10 C11 O5 178.9(2) . . . . ?
C9 C10 C11 C12 1.5(4) . . . . ?
O5 C11 C12 C13 -178.7(2) . . . . ?
C10 C11 C12 C13 -1.4(4) . . . . ?
C11 C12 C13 C8 0.1(4) . . . . ?
C9 C8 C13 C12 1.2(4) . . . . ?
C14 C8 C13 C12 -177.5(2) . . . . ?
C13 C8 C14 O3 170.7(2) . . . . ?
C9 C8 C14 O3 -8.0(4) . . . . ?
C13 C8 C14 O4 -8.3(3) . . . . ?
C9 C8 C14 O4 173.1(2) . . . . ?
C20 C15 C16 C17 0.9(4) . . . . ?
C21 C15 C16 C17 179.5(2) . . . . ?
C15 C16 C17 C18 0.9(4) . . . . ?
C25 O10 C18 C17 75.0(3) . . . . ?
C25 O10 C18 C19 -109.9(3) . . . . ?
C16 C17 C18 O10 172.7(2) . . . . ?
C16 C17 C18 C19 -2.2(4) . . . . ?
O10 C18 C19 C20 -173.4(2) . . . . ?
C17 C18 C19 C20 1.6(4) . . . . ?
C16 C15 C20 C19 -1.5(4) . . . . ?
C21 C15 C20 C19 180.0(2) . . . . ?
C18 C19 C20 C15 0.2(4) . . . . ?
Co1 O6 C21 O7 22.6(4) . . . . ?
Co1 O6 C21 C15 -155.53(16) . . . . ?
Co2 O7 C21 O6 100.4(3) . . . . ?
Co2 O7 C21 C15 -81.5(2) . . . . ?
C20 C15 C21 O6 174.3(2) . . . . ?
C16 C15 C21 O6 -4.2(3) . . . . ?
C20 C15 C21 O7 -3.9(3) . . . . ?
C16 C15 C21 O7 177.6(2) . . . . ?
C27 C22 C23 C24 1.1(4) . . . . ?
C28 C22 C23 C24 -176.6(2) . . . . ?
C22 C23 C24 C25 -0.8(4) . . . . ?
C18 O10 C25 C24 4.7(4) . . . . ?
C18 O10 C25 C26 -177.0(2) . . . . ?
C23 C24 C25 O10 177.5(2) . . . . ?
C23 C24 C25 C26 -0.7(4) . . . . ?
O10 C25 C26 C27 -176.3(2) . . . . ?
C24 C25 C26 C27 2.0(4) . . . . ?
C25 C26 C27 C22 -1.8(4) . . . . ?
C23 C22 C27 C26 0.2(4) . . . . ?
C28 C22 C27 C26 177.9(2) . . . . ?
C23 C22 C28 O9 167.1(2) . . . . ?
C27 C22 C28 O9 -10.6(4) . . . . ?
C23 C22 C28 O8 -12.6(3) . . . . ?
C27 C22 C28 O8 169.7(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O4 H4O O9 0.83(4) 1.79(4) 2.612(3) 170(4) 2_544
O8 H8O O3 0.78(4) 1.84(4) 2.613(3) 170(4) 2_544
O1W H1W1 O7 0.96(4) 1.80(4) 2.706(3) 157(3) 2_655
O1W H1W2 O7 0.91(4) 1.90(4) 2.761(3) 155(3) 1_655
O2W H2W1 O2 0.97(4) 1.85(4) 2.757(3) 154(3) 1_465
O2W H2W2 O2 0.89(4) 1.88(4) 2.716(3) 156(3) 2

_diffrn_measured_fraction_theta_max 0.976
_diffrn_reflns_theta_full        31.62
_diffrn_measured_fraction_theta_full 0.976
_refine_diff_density_max         3.418
_refine_diff_density_min         -0.592
_refine_diff_density_rms         0.208