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


data_global
_journal_name_full               'Dalton Trans.'
_journal_coden_cambridge         0222

_publ_contact_author             'Prof. Shen Lin'

_publ_contact_author_email       shenlin@fjnu.edu.cn
_publ_contact_author_fax         +86-591-83465393
_publ_contact_author_phone       +86-591-83465393

loop_
_publ_author_name
_publ_author_address
'Lijuan Chen'
; College of Chemistry and Materials Science,
FuJian Normal University,
Fuzhou, FuJian, 350007
P.R.China
;
'Jiangbo Su'
; College of Chemistry and Materials Science,
FuJian Normal University,
Fuzhou, FuJian, 350007
P.R.China
;
'Rong-Bin Huang'
; College of Chemistry and Materials Science,
FuJian Normal University,
Fuzhou, FuJian, 350007
P.R.China
;
'Shen Lin'
; College of Chemistry and Materials Science,
FuJian Normal University,
Fuzhou, FuJian, 350007
P.R.China
;
'Ming-Xing Yang'
; College of Chemistry and Materials Science,
FuJian Normal University,
Fuzhou, FuJian, 350007
P.R.China
;
'Hua Huang' ''

data_d
_database_code_depnum_ccdc_archive 'CCDC 816773'
#TrackingRef 'D.CIF'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C72 H118 Co8 O49'
_chemical_formula_sum            'C72 H118 Co8 O49'
_chemical_formula_weight         2239.10

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           trigonal
_symmetry_space_group_name_H-M   R-3

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

_cell_length_a                   18.639
_cell_length_b                   18.639
_cell_length_c                   52.3330(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     15744.80(12)
_cell_formula_units_Z            6
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    18479
_cell_measurement_theta_min      1.17
_cell_measurement_theta_max      27.48

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6948
_exptl_absorpt_coefficient_mu    1.318
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2002)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(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  'Rigaku Mercury CCD'
_diffrn_measurement_method       '\w scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            29832
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_sigmaI/netI    0.0391
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_limit_l_max       67
_diffrn_reflns_theta_min         1.17
_diffrn_reflns_theta_max         27.48
_reflns_number_total             7978
_reflns_number_gt                5968
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       '(CrystalClear; Rigaku, 2002)'
_computing_cell_refinement       '(CrystalClear; Rigaku, 2002)'
_computing_data_reduction        '(CrystalClear; Rigaku, 2002)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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^)+(0.1358P)^2^+36.0736P] 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         7978
_refine_ls_number_parameters     431
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0585
_refine_ls_wR_factor_ref         0.2082
_refine_ls_wR_factor_gt          0.1862
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.061
_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 0.0000 0.0000 0.196772(18) 0.0288(2) Uani 1 3 d S . .
Co2 Co 0.02018(3) 0.11909(3) 0.252394(10) 0.02559(17) Uani 1 1 d . . .
Co3 Co 0.07321(4) 0.18978(4) 0.189262(11) 0.03445(19) Uani 1 1 d . . .
Co4 Co 0.3333 0.6667 0.313100(16) 0.0196(2) Uani 1 3 d S . .
O1 O -0.0154(2) 0.2132(2) 0.20386(7) 0.0443(8) Uani 1 1 d . . .
O1W O -0.3528(7) -0.3474(5) 0.1504(2) 0.207(5) Uani 1 1 d . . .
O2 O -0.0808(2) 0.1164(2) 0.23405(6) 0.0401(7) Uani 1 1 d . . .
O2W O 0.0794(11) 0.3894(9) 0.2247(3) 0.304(8) Uani 1 1 d . . .
O3 O -0.1647(2) 0.3437(2) 0.16359(7) 0.0475(8) Uani 1 1 d . . .
O3W O 0.268(2) 0.5435(12) 0.2426(2) 0.280(17) Uani 0.50 1 d P . .
O4 O -0.30256(18) 0.26027(19) 0.16072(6) 0.0370(7) Uani 1 1 d . . .
O4W O 0.0484(14) 0.4688(17) 0.1906(3) 0.457(17) Uani 1 1 d . . .
O5 O 0.1175(2) 0.2627(2) 0.25963(7) 0.0578(10) Uani 1 1 d . . .
O5W O 0.281(4) 0.484(2) 0.2018(4) 0.49(4) Uani 0.50 1 d P . .
O6 O 0.1259(3) 0.1625(2) 0.27689(8) 0.0623(11) Uani 1 1 d . . .
O7 O 0.2922(3) 0.5497(2) 0.29363(7) 0.0623(11) Uani 1 1 d . . .
O8 O 0.3375(2) 0.5648(2) 0.33255(7) 0.0534(9) Uani 1 1 d . . .
O9 O 0.06662(18) 0.11082(17) 0.21715(5) 0.0307(6) Uani 1 1 d D . .
H9A H 0.1092(19) 0.110(3) 0.2216(10) 0.054(17) Uiso 1 1 d D . .
O10 O 0.0000 0.0000 0.26121(10) 0.0333(11) Uani 1 3 d SD . .
H10D H 0.0000 0.0000 0.27726(10) 0.06(3) Uiso 1 3 d SD . .
O11 O -0.0454(2) 0.1211(2) 0.28543(6) 0.0493(8) Uani 1 1 d . . .
H11D H -0.0888 0.0756 0.2828 0.059 Uiso 1 1 d R . .
H11E H -0.0240 0.1164 0.2990 0.059 Uiso 1 1 d R . .
O12 O 0.1699(2) 0.2929(2) 0.20981(8) 0.0594(10) Uani 1 1 d . . .
H12D H 0.2109 0.3112 0.2000 0.071 Uiso 1 1 d R . .
H12E H 0.1789 0.2708 0.2224 0.071 Uiso 1 1 d R . .
O13 O 0.0897(3) 0.2720(2) 0.16050(8) 0.0623(11) Uani 1 1 d . . .
H13A H 0.1151 0.2984 0.1474 0.075 Uiso 1 1 d R . .
H13B H 0.0535 0.2853 0.1631 0.075 Uiso 1 1 d R . .
C1 C -0.1517(3) 0.1789(3) 0.21510(8) 0.0385(10) Uani 1 1 d . . .
C2 C -0.1565(3) 0.2243(3) 0.19451(8) 0.0351(9) Uani 1 1 d . . .
H2A H -0.1132 0.2493 0.1828 0.042 Uiso 1 1 calc R . .
C3 C -0.2265(3) 0.2314(3) 0.19177(8) 0.0366(9) Uani 1 1 d . . .
C4 C -0.2901(3) 0.1951(4) 0.20964(9) 0.0496(13) Uani 1 1 d . . .
H4A H -0.3370 0.2000 0.2075 0.060 Uiso 1 1 calc R . .
C5 C -0.2856(3) 0.1520(4) 0.23048(10) 0.0594(16) Uani 1 1 d . . .
C6 C -0.2157(3) 0.1432(4) 0.23264(9) 0.0513(13) Uani 1 1 d . . .
H6A H -0.2121 0.1126 0.2461 0.062 Uiso 1 1 calc R . .
C7 C -0.0769(3) 0.1687(3) 0.21774(8) 0.0340(9) Uani 1 1 d . . .
C8 C -0.2317(3) 0.2813(3) 0.17025(8) 0.0348(9) Uani 1 1 d . . .
C9 C -0.3546(5) 0.1147(7) 0.25070(15) 0.104(3) Uani 1 1 d . . .
C10 C -0.3854(10) 0.0218(12) 0.2516(4) 0.327(16) Uani 1 1 d . . .
H10A H -0.4287 -0.0040 0.2641 0.490 Uiso 1 1 calc R . .
H10B H -0.3405 0.0131 0.2561 0.490 Uiso 1 1 calc R . .
H10C H -0.4066 -0.0021 0.2351 0.490 Uiso 1 1 calc R . .
C11 C -0.3172(9) 0.1522(16) 0.2759(2) 0.318(17) Uani 1 1 d . . .
H11A H -0.3592 0.1298 0.2889 0.477 Uiso 1 1 calc R . .
H11B H -0.2938 0.2112 0.2751 0.477 Uiso 1 1 calc R . .
H11C H -0.2744 0.1396 0.2800 0.477 Uiso 1 1 calc R . .
C12 C -0.4256(6) 0.1246(10) 0.2443(2) 0.176(7) Uani 1 1 d . . .
H12A H -0.4666 0.1003 0.2575 0.263 Uiso 1 1 calc R . .
H12B H -0.4490 0.0975 0.2284 0.263 Uiso 1 1 calc R . .
H12C H -0.4078 0.1825 0.2429 0.263 Uiso 1 1 calc R . .
C13 C 0.2098(3) 0.2956(3) 0.29499(9) 0.0418(10) Uani 1 1 d . . .
C14 C 0.2335(3) 0.3781(3) 0.29430(9) 0.0432(11) Uani 1 1 d . . .
H14A H 0.2146 0.3983 0.2813 0.052 Uiso 1 1 calc R . .
C15 C 0.2860(3) 0.4317(3) 0.31317(9) 0.0402(10) Uani 1 1 d . . .
C16 C 0.3154(3) 0.3998(3) 0.33217(9) 0.0442(11) Uani 1 1 d . . .
H16A H 0.3508 0.4359 0.3446 0.053 Uiso 1 1 calc R . .
C17 C 0.2942(3) 0.3170(3) 0.33340(9) 0.0450(11) Uani 1 1 d D A .
C18 C 0.2398(3) 0.2654(3) 0.31389(10) 0.0454(11) Uani 1 1 d . . .
H18A H 0.2237 0.2095 0.3138 0.055 Uiso 1 1 calc R . .
C19 C 0.1481(3) 0.2380(3) 0.27587(10) 0.0451(11) Uani 1 1 d . . .
C20 C 0.3064(3) 0.5193(3) 0.31310(9) 0.0430(11) Uani 1 1 d . . .
C21 C 0.3293(3) 0.2857(3) 0.35327(9) 0.0520(12) Uani 1 1 d D . .
C22 C 0.3729(15) 0.3469(8) 0.3736(3) 0.104(10) Uani 0.52(3) 1 d PD A 1
H22A H 0.3936 0.3239 0.3861 0.156 Uiso 0.52(3) 1 calc PR A 1
H22B H 0.3352 0.3608 0.3818 0.156 Uiso 0.52(3) 1 calc PR A 1
H22C H 0.4183 0.3959 0.3664 0.156 Uiso 0.52(3) 1 calc PR A 1
C23 C 0.3905(15) 0.2692(19) 0.3416(3) 0.122(12) Uani 0.52(3) 1 d PD A 1
H23A H 0.4130 0.2489 0.3544 0.182 Uiso 0.52(3) 1 calc PR A 1
H23B H 0.4343 0.3193 0.3343 0.182 Uiso 0.52(3) 1 calc PR A 1
H23C H 0.3646 0.2283 0.3284 0.182 Uiso 0.52(3) 1 calc PR A 1
C24 C 0.2645(9) 0.2096(9) 0.3652(3) 0.093(7) Uani 0.52(3) 1 d PD A 1
H24A H 0.2889 0.1913 0.3779 0.139 Uiso 0.52(3) 1 calc PR A 1
H24B H 0.2380 0.1675 0.3524 0.139 Uiso 0.52(3) 1 calc PR A 1
H24C H 0.2243 0.2203 0.3731 0.139 Uiso 0.52(3) 1 calc PR A 1
C22A C 0.303(3) 0.293(3) 0.3786(2) 0.41(5) Uani 0.48(3) 1 d PD A 2
H22D H 0.3259 0.2724 0.3910 0.608 Uiso 0.48(3) 1 calc PR A 2
H22E H 0.2436 0.2624 0.3796 0.608 Uiso 0.48(3) 1 calc PR A 2
H22F H 0.3219 0.3507 0.3822 0.608 Uiso 0.48(3) 1 calc PR A 2
C23A C 0.4200(6) 0.335(2) 0.3520(6) 0.153(17) Uani 0.48(3) 1 d PD A 2
H23D H 0.4436 0.3157 0.3647 0.230 Uiso 0.48(3) 1 calc PR A 2
H23E H 0.4376 0.3922 0.3551 0.230 Uiso 0.48(3) 1 calc PR A 2
H23F H 0.4383 0.3293 0.3353 0.230 Uiso 0.48(3) 1 calc PR A 2
C24A C 0.307(3) 0.2000(12) 0.3488(7) 0.25(3) Uani 0.48(3) 1 d PD A 2
H24D H 0.3316 0.1827 0.3619 0.374 Uiso 0.48(3) 1 calc PR A 2
H24E H 0.3278 0.1955 0.3324 0.374 Uiso 0.48(3) 1 calc PR A 2
H24F H 0.2482 0.1653 0.3492 0.374 Uiso 0.48(3) 1 calc PR A 2

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 0.0274(3) 0.0274(3) 0.0316(5) 0.000 0.000 0.01372(16)
Co2 0.0272(3) 0.0245(3) 0.0270(3) -0.00149(19) -0.0043(2) 0.0144(2)
Co3 0.0330(3) 0.0318(3) 0.0404(4) 0.0065(2) 0.0059(2) 0.0175(3)
Co4 0.0132(2) 0.0132(2) 0.0323(5) 0.000 0.000 0.00660(12)
O1 0.0397(18) 0.0461(19) 0.056(2) 0.0119(15) 0.0108(15) 0.0281(16)
O1W 0.241(11) 0.096(6) 0.244(11) -0.047(6) -0.119(9) 0.054(6)
O2 0.0425(18) 0.0436(18) 0.0405(17) 0.0070(14) 0.0010(13) 0.0263(15)
O2W 0.37(2) 0.231(15) 0.36(2) -0.079(14) -0.025(18) 0.191(17)
O3 0.0385(18) 0.0435(19) 0.057(2) 0.0163(15) -0.0023(15) 0.0177(15)
O3W 0.67(5) 0.191(17) 0.033(6) -0.026(8) -0.066(14) 0.26(3)
O4 0.0330(15) 0.0394(17) 0.0390(17) 0.0053(13) -0.0031(13) 0.0185(14)
O4W 0.58(3) 0.76(5) 0.36(2) -0.14(3) -0.22(2) 0.59(4)
O5 0.062(2) 0.062(2) 0.051(2) -0.0104(18) -0.0168(18) 0.032(2)
O5W 1.24(12) 0.41(5) 0.087(13) -0.027(19) -0.03(3) 0.61(7)
O6 0.055(2) 0.044(2) 0.082(3) -0.0189(19) -0.024(2) 0.0204(18)
O7 0.081(3) 0.044(2) 0.056(2) -0.0016(17) -0.023(2) 0.027(2)
O8 0.065(2) 0.045(2) 0.052(2) -0.0068(16) -0.0140(18) 0.0284(18)
O9 0.0291(15) 0.0302(15) 0.0332(15) -0.0010(11) -0.0029(12) 0.0151(12)
O10 0.0331(16) 0.0331(16) 0.034(3) 0.000 0.000 0.0166(8)
O11 0.056(2) 0.050(2) 0.0412(19) -0.0061(15) -0.0054(15) 0.0268(17)
O12 0.047(2) 0.053(2) 0.064(2) 0.0042(18) 0.0029(18) 0.0142(18)
O13 0.063(2) 0.063(2) 0.062(2) 0.0282(19) 0.0127(19) 0.033(2)
C1 0.037(2) 0.049(3) 0.037(2) 0.0033(19) -0.0016(18) 0.028(2)
C2 0.036(2) 0.036(2) 0.036(2) 0.0052(17) 0.0062(18) 0.0201(19)
C3 0.039(2) 0.041(2) 0.034(2) 0.0034(18) 0.0001(18) 0.023(2)
C4 0.052(3) 0.076(4) 0.039(3) 0.014(2) 0.007(2) 0.046(3)
C5 0.049(3) 0.096(5) 0.049(3) 0.029(3) 0.016(2) 0.048(3)
C6 0.052(3) 0.077(4) 0.038(3) 0.025(2) 0.011(2) 0.042(3)
C7 0.037(2) 0.036(2) 0.034(2) -0.0011(17) -0.0038(17) 0.0218(19)
C8 0.039(2) 0.035(2) 0.035(2) 0.0000(17) -0.0032(18) 0.022(2)
C9 0.080(5) 0.180(9) 0.081(5) 0.082(6) 0.047(4) 0.086(6)
C10 0.186(15) 0.36(3) 0.51(3) 0.37(3) 0.25(2) 0.196(17)
C11 0.146(13) 0.69(5) 0.054(6) -0.005(14) 0.036(7) 0.17(2)
C12 0.117(8) 0.35(2) 0.124(8) 0.131(11) 0.082(7) 0.165(11)
C13 0.039(2) 0.041(2) 0.045(3) -0.006(2) -0.002(2) 0.019(2)
C14 0.044(3) 0.047(3) 0.041(3) 0.000(2) -0.003(2) 0.024(2)
C15 0.037(2) 0.038(2) 0.043(3) -0.0023(19) -0.0030(19) 0.017(2)
C16 0.045(3) 0.043(3) 0.043(3) -0.009(2) -0.012(2) 0.020(2)
C17 0.043(3) 0.045(3) 0.047(3) -0.004(2) -0.008(2) 0.022(2)
C18 0.045(3) 0.037(2) 0.056(3) -0.006(2) -0.008(2) 0.022(2)
C19 0.038(2) 0.046(3) 0.046(3) -0.011(2) -0.004(2) 0.017(2)
C20 0.037(2) 0.042(3) 0.044(3) -0.004(2) -0.007(2) 0.016(2)
C21 0.057(3) 0.051(3) 0.053(3) 0.000(2) -0.009(2) 0.030(3)
C22 0.19(2) 0.078(11) 0.073(12) -0.035(9) -0.086(14) 0.092(14)
C23 0.16(2) 0.23(3) 0.080(12) 0.034(16) 0.012(14) 0.18(3)
C24 0.098(12) 0.073(12) 0.087(13) 0.031(9) -0.008(9) 0.028(10)
C22A 0.68(10) 0.90(13) 0.11(2) 0.25(5) 0.19(4) 0.75(11)
C23A 0.070(12) 0.22(4) 0.15(3) 0.08(3) -0.007(14) 0.062(19)
C24A 0.40(7) 0.13(3) 0.27(5) -0.08(3) -0.26(5) 0.18(4)

_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 O9 2.093(3) . ?
Co1 O9 2.093(3) 2 ?
Co1 O9 2.093(3) 3 ?
Co1 O4 2.136(3) 15 ?
Co1 O4 2.136(3) 14_445 ?
Co1 O4 2.136(3) 13_455 ?
Co2 O9 2.076(3) . ?
Co2 O2 2.090(3) . ?
Co2 O10 2.1086(12) . ?
Co2 O11 2.128(3) . ?
Co2 O6 2.142(4) . ?
Co2 O5 2.397(4) . ?
Co3 O9 2.032(3) . ?
Co3 O1 2.055(3) . ?
Co3 O13 2.058(4) . ?
Co3 O3 2.083(3) 15 ?
Co3 O12 2.153(4) . ?
Co3 O4 2.243(3) 13_455 ?
Co4 O7 2.170(4) 3_565 ?
Co4 O7 2.170(4) 2_665 ?
Co4 O7 2.170(4) . ?
Co4 O8 2.189(4) 3_565 ?
Co4 O8 2.189(4) 2_665 ?
Co4 O8 2.189(4) . ?
O1 C7 1.256(5) . ?
O2 C7 1.271(5) . ?
O3 C8 1.259(5) . ?
O3 Co3 2.083(3) 14_455 ?
O4 C8 1.276(5) . ?
O4 Co1 2.136(3) 13_455 ?
O4 Co3 2.243(3) 13_455 ?
O5 C19 1.233(6) . ?
O6 C19 1.255(6) . ?
O7 C20 1.256(6) . ?
O8 C20 1.265(6) . ?
O9 H9A 0.8330(11) . ?
O10 Co2 2.1086(12) 2 ?
O10 Co2 2.1086(12) 3 ?
O10 H10D 0.8400(10) . ?
O11 H11D 0.8401 . ?
O11 H11E 0.8392 . ?
O12 H12D 0.8401 . ?
O12 H12E 0.8400 . ?
O13 H13A 0.8400 . ?
O13 H13B 0.8401 . ?
C1 C6 1.384(7) . ?
C1 C2 1.400(6) . ?
C1 C7 1.504(6) . ?
C2 C3 1.384(6) . ?
C2 H2A 0.9300 . ?
C3 C4 1.392(7) . ?
C3 C8 1.494(6) . ?
C4 C5 1.383(7) . ?
C4 H4A 0.9300 . ?
C5 C6 1.396(7) . ?
C5 C9 1.537(8) . ?
C6 H6A 0.9300 . ?
C9 C12 1.463(11) . ?
C9 C11 1.493(17) . ?
C9 C10 1.53(2) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.371(7) . ?
C13 C18 1.386(7) . ?
C13 C19 1.498(7) . ?
C14 C15 1.398(7) . ?
C14 H14A 0.9300 . ?
C15 C16 1.403(7) . ?
C15 C20 1.480(7) . ?
C16 C17 1.390(7) . ?
C16 H16A 0.9300 . ?
C17 C18 1.421(7) . ?
C17 C21 1.494(7) . ?
C18 H18A 0.9300 . ?
C21 C22A 1.446(9) . ?
C21 C24A 1.456(9) . ?
C21 C23 1.457(8) . ?
C21 C23A 1.468(9) . ?
C21 C24 1.465(8) . ?
C21 C22 1.473(8) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C22A H22D 0.9600 . ?
C22A H22E 0.9600 . ?
C22A H22F 0.9600 . ?
C23A H23D 0.9600 . ?
C23A H23E 0.9600 . ?
C23A H23F 0.9600 . ?
C24A H24D 0.9600 . ?
C24A H24E 0.9600 . ?
C24A H24F 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
O9 Co1 O9 96.35(11) . 2 ?
O9 Co1 O9 96.36(11) . 3 ?
O9 Co1 O9 96.35(11) 2 3 ?
O9 Co1 O4 91.47(11) . 15 ?
O9 Co1 O4 172.12(11) 2 15 ?
O9 Co1 O4 83.58(12) 3 15 ?
O9 Co1 O4 172.12(11) . 14_445 ?
O9 Co1 O4 83.58(12) 2 14_445 ?
O9 Co1 O4 91.48(11) 3 14_445 ?
O4 Co1 O4 88.55(13) 15 14_445 ?
O9 Co1 O4 83.58(12) . 13_455 ?
O9 Co1 O4 91.47(11) 2 13_455 ?
O9 Co1 O4 172.12(11) 3 13_455 ?
O4 Co1 O4 88.54(13) 15 13_455 ?
O4 Co1 O4 88.54(13) 14_445 13_455 ?
O9 Co2 O2 89.64(12) . . ?
O9 Co2 O10 88.72(15) . . ?
O2 Co2 O10 112.97(11) . . ?
O9 Co2 O11 170.94(13) . . ?
O2 Co2 O11 81.69(13) . . ?
O10 Co2 O11 92.24(15) . . ?
O9 Co2 O6 102.74(15) . . ?
O2 Co2 O6 158.64(14) . . ?
O10 Co2 O6 84.99(13) . . ?
O11 Co2 O6 86.31(15) . . ?
O9 Co2 O5 96.46(13) . . ?
O2 Co2 O5 105.62(13) . . ?
O10 Co2 O5 141.10(12) . . ?
O11 Co2 O5 88.44(14) . . ?
O6 Co2 O5 56.22(14) . . ?
O9 Co3 O1 97.05(12) . . ?
O9 Co3 O13 175.29(14) . . ?
O1 Co3 O13 87.19(15) . . ?
O9 Co3 O3 89.50(13) . 15 ?
O1 Co3 O3 172.45(14) . 15 ?
O13 Co3 O3 86.41(16) . 15 ?
O9 Co3 O12 90.49(13) . . ?
O1 Co3 O12 91.57(15) . . ?
O13 Co3 O12 87.34(16) . . ?
O3 Co3 O12 92.14(15) 15 . ?
O9 Co3 O4 82.33(11) . 13_455 ?
O1 Co3 O4 87.35(13) . 13_455 ?
O13 Co3 O4 99.96(14) . 13_455 ?
O3 Co3 O4 89.81(12) 15 13_455 ?
O12 Co3 O4 172.54(13) . 13_455 ?
O7 Co4 O7 99.74(13) 3_565 2_665 ?
O7 Co4 O7 99.74(13) 3_565 . ?
O7 Co4 O7 99.74(13) 2_665 . ?
O7 Co4 O8 59.65(13) 3_565 3_565 ?
O7 Co4 O8 146.75(16) 2_665 3_565 ?
O7 Co4 O8 108.90(17) . 3_565 ?
O7 Co4 O8 108.90(17) 3_565 2_665 ?
O7 Co4 O8 59.65(13) 2_665 2_665 ?
O7 Co4 O8 146.75(16) . 2_665 ?
O8 Co4 O8 100.12(13) 3_565 2_665 ?
O7 Co4 O8 146.75(16) 3_565 . ?
O7 Co4 O8 108.90(17) 2_665 . ?
O7 Co4 O8 59.65(13) . . ?
O8 Co4 O8 100.12(13) 3_565 . ?
O8 Co4 O8 100.12(12) 2_665 . ?
C7 O1 Co3 129.8(3) . . ?
C7 O2 Co2 125.8(3) . . ?
C8 O3 Co3 130.0(3) . 14_455 ?
C8 O4 Co1 127.0(3) . 13_455 ?
C8 O4 Co3 135.1(3) . 13_455 ?
Co1 O4 Co3 90.64(11) 13_455 13_455 ?
C19 O5 Co2 85.7(3) . . ?
C19 O6 Co2 97.0(3) . . ?
C20 O7 Co4 91.4(3) . . ?
C20 O8 Co4 90.3(3) . . ?
Co3 O9 Co2 117.44(14) . . ?
Co3 O9 Co1 98.05(12) . . ?
Co2 O9 Co1 117.54(14) . . ?
Co3 O9 H9A 120(4) . . ?
Co2 O9 H9A 101(4) . . ?
Co1 O9 H9A 103(4) . . ?
Co2 O10 Co2 115.36(10) 2 3 ?
Co2 O10 Co2 115.36(10) 2 . ?
Co2 O10 Co2 115.36(10) 3 . ?
Co2 O10 H10D 102.63(13) 2 . ?
Co2 O10 H10D 102.63(14) 3 . ?
Co2 O10 H10D 102.63(14) . . ?
Co2 O11 H11D 96.9 . . ?
Co2 O11 H11E 112.1 . . ?
H11D O11 H11E 107.7 . . ?
Co3 O12 H12D 104.1 . . ?
Co3 O12 H12E 103.8 . . ?
H12D O12 H12E 108.4 . . ?
Co3 O13 H13A 150.0 . . ?
Co3 O13 H13B 104.9 . . ?
H13A O13 H13B 105.1 . . ?
C6 C1 C2 120.1(4) . . ?
C6 C1 C7 120.6(4) . . ?
C2 C1 C7 119.3(4) . . ?
C3 C2 C1 119.1(4) . . ?
C3 C2 H2A 120.5 . . ?
C1 C2 H2A 120.5 . . ?
C2 C3 C4 120.0(4) . . ?
C2 C3 C8 119.7(4) . . ?
C4 C3 C8 120.2(4) . . ?
C5 C4 C3 121.8(4) . . ?
C5 C4 H4A 119.1 . . ?
C3 C4 H4A 119.1 . . ?
C4 C5 C6 117.7(5) . . ?
C4 C5 C9 121.6(5) . . ?
C6 C5 C9 120.7(5) . . ?
C1 C6 C5 121.3(4) . . ?
C1 C6 H6A 119.3 . . ?
C5 C6 H6A 119.3 . . ?
O1 C7 O2 125.3(4) . . ?
O1 C7 C1 117.4(4) . . ?
O2 C7 C1 117.2(4) . . ?
O3 C8 O4 124.9(4) . . ?
O3 C8 C3 116.1(4) . . ?
O4 C8 C3 118.9(4) . . ?
C12 C9 C11 112.6(12) . . ?
C12 C9 C10 107.3(11) . . ?
C11 C9 C10 109.1(12) . . ?
C12 C9 C5 113.0(6) . . ?
C11 C9 C5 107.9(8) . . ?
C10 C9 C5 106.7(8) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C18 120.3(4) . . ?
C14 C13 C19 119.1(4) . . ?
C18 C13 C19 120.5(4) . . ?
C13 C14 C15 120.1(4) . . ?
C13 C14 H14A 120.0 . . ?
C15 C14 H14A 120.0 . . ?
C14 C15 C16 118.7(4) . . ?
C14 C15 C20 119.3(4) . . ?
C16 C15 C20 122.0(4) . . ?
C17 C16 C15 123.3(4) . . ?
C17 C16 H16A 118.4 . . ?
C15 C16 H16A 118.4 . . ?
C16 C17 C18 115.4(4) . . ?
C16 C17 C21 121.9(4) . . ?
C18 C17 C21 122.6(4) . . ?
C13 C18 C17 122.3(4) . . ?
C13 C18 H18A 118.9 . . ?
C17 C18 H18A 118.9 . . ?
O5 C19 O6 119.6(5) . . ?
O5 C19 C13 121.8(5) . . ?
O6 C19 C13 118.6(5) . . ?
O7 C20 O8 118.6(5) . . ?
O7 C20 C15 120.2(4) . . ?
O8 C20 C15 121.1(4) . . ?
C22A C21 C24A 109.4(12) . . ?
C22A C21 C23 138.3(11) . . ?
C24A C21 C23 61.4(15) . . ?
C22A C21 C23A 108.8(12) . . ?
C24A C21 C23A 106.4(11) . . ?
C23 C21 C23A 48.2(13) . . ?
C22A C21 C24 63.2(18) . . ?
C24A C21 C24 50.4(18) . . ?
C23 C21 C24 109.1(10) . . ?
C23A C21 C24 139.4(11) . . ?
C22A C21 C22 48.9(18) . . ?
C24A C21 C22 135.1(10) . . ?
C23 C21 C22 106.3(10) . . ?
C23A C21 C22 62.1(14) . . ?
C24 C21 C22 108.0(9) . . ?
C22A C21 C17 111.3(8) . . ?
C24A C21 C17 112.3(8) . . ?
C23 C21 C17 109.5(7) . . ?
C23A C21 C17 108.4(8) . . ?
C24 C21 C17 111.4(7) . . ?
C22 C21 C17 112.4(6) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C22A H22D 109.5 . . ?
C21 C22A H22E 109.5 . . ?
H22D C22A H22E 109.5 . . ?
C21 C22A H22F 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
C21 C23A H23D 109.5 . . ?
C21 C23A H23E 109.5 . . ?
H23D C23A H23E 109.5 . . ?
C21 C23A H23F 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C21 C24A H24D 109.5 . . ?
C21 C24A H24E 109.5 . . ?
H24D C24A H24E 109.5 . . ?
C21 C24A H24F 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         3.518
_refine_diff_density_min         -0.895
_refine_diff_density_rms         0.145