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

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#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
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#  fide research purposes only. It may contain copyright material
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data_global


data_im-3m
#TrackingRef '15816_web_deposit_cif_file_0_BinLiu_1354338974.im-3m-over.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H72 Co4 K O72 Ru6'
_chemical_formula_sum            'C12 H72 Co4 K O72 Ru6'
_chemical_formula_weight         2249.94

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'
K K 0.2009 0.2494 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 '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'

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   Im-3m
_symmetry_space_group_name_Hall  -I423

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

_cell_length_a                   15.2305(18)
_cell_length_b                   15.2305(18)
_cell_length_c                   15.2305(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3533.0(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.115
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2222
_exptl_absorpt_coefficient_mu    2.347
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5915
_exptl_absorpt_correction_T_max  0.5915
_exptl_absorpt_process_details   sadab

_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14655
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_sigmaI/netI    0.0113
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.28
_diffrn_reflns_theta_max         25.00
_reflns_number_total             345
_reflns_number_gt                345
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_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^)+(0.0935P)^2^+151.3950P] 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         345
_refine_ls_number_parameters     46
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0499
_refine_ls_wR_factor_ref         0.1625
_refine_ls_wR_factor_gt          0.1625
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          1.226
_refine_ls_shift/su_mean         0.038

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 0.7500 0.2500 0.7500 0.0163(9) Uani 1 12 d S . .
Ru1 Ru 1.0000 0.42600(10) 1.0000 0.0149(6) Uani 1 8 d S . .
O1 O 0.9063(3) 0.4261(4) 0.9063(3) 0.0209(16) Uani 1 2 d S . .
O2 O 0.8172(5) 0.5000 0.8172(5) 0.034(3) Uani 1 4 d S . .
O3 O 1.0000 0.2776(10) 1.0000 0.038(5) Uani 1 8 d S . .
H3A H 1.0372 0.2590 1.0372 0.05(17) Uiso 0.25 2 d SPR . .
H3B H 0.9492 0.2590 1.0136 1(7) Uiso 0.13 1 d PR . .
C1 C 0.8755(6) 0.5000 0.8755(6) 0.019(3) Uani 1 4 d S . .
O4 O 0.6247(7) 0.2166(7) 0.7025(7) 0.026(2) Uani 0.50 1 d PD . .
K1 K 0.0000 1.0000 0.0000 0.117(11) Uani 1 48 d S . .
O5 O 0.0000 0.8498(10) 0.1502(10) 0.038(6) Uani 0.50 4 d SPD . .
H2 H 0.0000 0.874(12) 0.199(6) 0.00(5) Uiso 0.50 2 d SPD . .
H1 H 0.612(8) 0.165(3) 0.687(8) 0.07(4) Uiso 1 1 d 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 0.0163(9) 0.0163(9) 0.0163(9) -0.0027(8) 0.0027(8) -0.0027(8)
Ru1 0.0167(7) 0.0112(9) 0.0167(7) 0.000 0.000 0.000
O1 0.024(2) 0.015(4) 0.024(2) -0.001(2) -0.006(3) -0.001(2)
O2 0.040(4) 0.024(6) 0.040(4) 0.000 -0.024(6) 0.000
O3 0.052(8) 0.008(7) 0.052(8) 0.000 0.000 0.000
C1 0.023(4) 0.012(7) 0.023(4) 0.000 -0.009(6) 0.000
O4 0.022(6) 0.021(5) 0.034(6) -0.007(5) -0.006(5) -0.007(4)
K1 0.117(11) 0.117(11) 0.117(11) 0.000 0.000 0.000
O5 0.043(15) 0.035(10) 0.035(10) 0.032(14) 0.000 0.000

_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 O4 2.103(10) 42_656 ?
Co1 O4 2.103(10) 66 ?
Co1 O4 2.103(11) . ?
Co1 O4 2.103(10) 13_566 ?
Co1 O4 2.103(10) 85_645 ?
Co1 O4 2.103(11) 73_656 ?
Co1 O4 2.103(11) 54_665 ?
Co1 O4 2.103(11) 30_546 ?
Co1 O4 2.103(10) 23_665 ?
Co1 O4 2.103(10) 95_546 ?
Co1 O4 2.103(10) 58_566 ?
Co1 O4 2.103(10) 34_645 ?
Ru1 O1 2.018(7) . ?
Ru1 O1 2.018(7) 7_757 ?
Ru1 O1 2.018(7) 53_755 ?
Ru1 O1 2.018(7) 51_557 ?
Ru1 Ru1 2.254(3) 49_767 ?
Ru1 O3 2.261(16) . ?
O1 C1 1.307(10) . ?
O2 C1 1.257(18) . ?
O3 H3A 0.8501 . ?
O3 H3B 0.8499 . ?
C1 O1 1.307(10) 55_565 ?
O4 O4 1.68(2) 66 ?
O4 O4 1.74(2) 58_566 ?
O4 H1 0.84(2) . ?
K1 O5 3.24(2) 3_575 ?
K1 O5 3.24(2) 67_575 ?
K1 O5 3.24(2) 51 ?
K1 O5 3.24(2) 19 ?
K1 O5 3.24(2) 50_465 ?
K1 O5 3.24(2) 2_665 ?
K1 O5 3.24(2) 49_575 ?
K1 O5 3.24(2) . ?
K1 O5 3.24(2) 4_465 ?
K1 O5 3.24(2) 52_665 ?
K1 O5 3.24(2) 17_465 ?
K1 O5 3.24(2) 65_665 ?
O5 H2 0.84(2) . ?

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
O4 Co1 O4 180.000(1) 42_656 66 ?
O4 Co1 O4 133.0(6) 42_656 . ?
O4 Co1 O4 47.0(6) 66 . ?
O4 Co1 O4 71.3(6) 42_656 13_566 ?
O4 Co1 O4 108.7(6) 66 13_566 ?
O4 Co1 O4 89.4(4) . 13_566 ?
O4 Co1 O4 108.7(6) 42_656 85_645 ?
O4 Co1 O4 71.3(6) 66 85_645 ?
O4 Co1 O4 90.6(4) . 85_645 ?
O4 Co1 O4 180.000(2) 13_566 85_645 ?
O4 Co1 O4 47.0(6) 42_656 73_656 ?
O4 Co1 O4 133.0(6) 66 73_656 ?
O4 Co1 O4 180.0(2) . 73_656 ?
O4 Co1 O4 90.6(4) 13_566 73_656 ?
O4 Co1 O4 89.4(4) 85_645 73_656 ?
O4 Co1 O4 90.6(4) 42_656 54_665 ?
O4 Co1 O4 89.4(4) 66 54_665 ?
O4 Co1 O4 108.7(6) . 54_665 ?
O4 Co1 O4 48.9(5) 13_566 54_665 ?
O4 Co1 O4 131.1(5) 85_645 54_665 ?
O4 Co1 O4 71.3(6) 73_656 54_665 ?
O4 Co1 O4 89.4(4) 42_656 30_546 ?
O4 Co1 O4 90.6(4) 66 30_546 ?
O4 Co1 O4 71.3(6) . 30_546 ?
O4 Co1 O4 131.1(5) 13_566 30_546 ?
O4 Co1 O4 48.9(5) 85_645 30_546 ?
O4 Co1 O4 108.7(6) 73_656 30_546 ?
O4 Co1 O4 180.000(1) 54_665 30_546 ?
O4 Co1 O4 131.1(5) 42_656 23_665 ?
O4 Co1 O4 48.9(5) 66 23_665 ?
O4 Co1 O4 89.4(4) . 23_665 ?
O4 Co1 O4 89.4(4) 13_566 23_665 ?
O4 Co1 O4 90.6(4) 85_645 23_665 ?
O4 Co1 O4 90.6(4) 73_656 23_665 ?
O4 Co1 O4 47.0(6) 54_665 23_665 ?
O4 Co1 O4 133.0(6) 30_546 23_665 ?
O4 Co1 O4 48.9(5) 42_656 95_546 ?
O4 Co1 O4 131.1(5) 66 95_546 ?
O4 Co1 O4 90.6(4) . 95_546 ?
O4 Co1 O4 90.6(4) 13_566 95_546 ?
O4 Co1 O4 89.4(4) 85_645 95_546 ?
O4 Co1 O4 89.4(4) 73_656 95_546 ?
O4 Co1 O4 133.0(6) 54_665 95_546 ?
O4 Co1 O4 47.0(6) 30_546 95_546 ?
O4 Co1 O4 180.000(2) 23_665 95_546 ?
O4 Co1 O4 90.6(4) 42_656 58_566 ?
O4 Co1 O4 89.4(4) 66 58_566 ?
O4 Co1 O4 48.9(5) . 58_566 ?
O4 Co1 O4 47.0(6) 13_566 58_566 ?
O4 Co1 O4 133.0(6) 85_645 58_566 ?
O4 Co1 O4 131.1(5) 73_656 58_566 ?
O4 Co1 O4 89.4(4) 54_665 58_566 ?
O4 Co1 O4 90.6(4) 30_546 58_566 ?
O4 Co1 O4 108.7(6) 23_665 58_566 ?
O4 Co1 O4 71.3(6) 95_546 58_566 ?
O4 Co1 O4 89.4(4) 42_656 34_645 ?
O4 Co1 O4 90.6(4) 66 34_645 ?
O4 Co1 O4 131.1(5) . 34_645 ?
O4 Co1 O4 133.0(6) 13_566 34_645 ?
O4 Co1 O4 47.0(6) 85_645 34_645 ?
O4 Co1 O4 48.9(5) 73_656 34_645 ?
O4 Co1 O4 90.6(4) 54_665 34_645 ?
O4 Co1 O4 89.4(4) 30_546 34_645 ?
O4 Co1 O4 71.3(6) 23_665 34_645 ?
O4 Co1 O4 108.7(6) 95_546 34_645 ?
O4 Co1 O4 180.0(6) 58_566 34_645 ?
O1 Ru1 O1 180.0(4) . 7_757 ?
O1 Ru1 O1 89.999(1) . 53_755 ?
O1 Ru1 O1 90.001(2) 7_757 53_755 ?
O1 Ru1 O1 90.001(2) . 51_557 ?
O1 Ru1 O1 89.999(1) 7_757 51_557 ?
O1 Ru1 O1 180.0(4) 53_755 51_557 ?
O1 Ru1 Ru1 90.0(2) . 49_767 ?
O1 Ru1 Ru1 90.0(2) 7_757 49_767 ?
O1 Ru1 Ru1 90.0(2) 53_755 49_767 ?
O1 Ru1 Ru1 90.0(2) 51_557 49_767 ?
O1 Ru1 O3 90.0(2) . . ?
O1 Ru1 O3 90.0(2) 7_757 . ?
O1 Ru1 O3 90.0(2) 53_755 . ?
O1 Ru1 O3 90.0(2) 51_557 . ?
Ru1 Ru1 O3 180.000(4) 49_767 . ?
C1 O1 Ru1 120.5(7) . . ?
Ru1 O3 H3A 109.5 . . ?
Ru1 O3 H3B 109.5 . . ?
H3A O3 H3B 109.5 . . ?
O2 C1 O1 120.5(6) . 55_565 ?
O2 C1 O1 120.5(6) . . ?
O1 C1 O1 119.1(12) 55_565 . ?
O4 O4 O4 120.000(6) 66 58_566 ?
O4 O4 Co1 66.5(3) 66 . ?
O4 O4 Co1 65.5(3) 58_566 . ?
O4 O4 H1 88(8) 66 . ?
O4 O4 H1 149(8) 58_566 . ?
Co1 O4 H1 122(9) . . ?
O5 K1 O5 60.0 3_575 67_575 ?
O5 K1 O5 180.0(7) 3_575 51 ?
O5 K1 O5 120.0 67_575 51 ?
O5 K1 O5 120.0 3_575 19 ?
O5 K1 O5 180.000(1) 67_575 19 ?
O5 K1 O5 60.0 51 19 ?
O5 K1 O5 120.0 3_575 50_465 ?
O5 K1 O5 120.0 67_575 50_465 ?
O5 K1 O5 60.0 51 50_465 ?
O5 K1 O5 60.0 19 50_465 ?
O5 K1 O5 60.0 3_575 2_665 ?
O5 K1 O5 60.0 67_575 2_665 ?
O5 K1 O5 120.0 51 2_665 ?
O5 K1 O5 120.0 19 2_665 ?
O5 K1 O5 180.000(1) 50_465 2_665 ?
O5 K1 O5 90.0 3_575 49_575 ?
O5 K1 O5 60.0 67_575 49_575 ?
O5 K1 O5 90.0 51 49_575 ?
O5 K1 O5 120.0 19 49_575 ?
O5 K1 O5 60.0 50_465 49_575 ?
O5 K1 O5 120.0 2_665 49_575 ?
O5 K1 O5 90.0 3_575 . ?
O5 K1 O5 120.0 67_575 . ?
O5 K1 O5 90.0 51 . ?
O5 K1 O5 60.0 19 . ?
O5 K1 O5 120.0 50_465 . ?
O5 K1 O5 60.0 2_665 . ?
O5 K1 O5 180.0(7) 49_575 . ?
O5 K1 O5 60.0 3_575 4_465 ?
O5 K1 O5 120.0 67_575 4_465 ?
O5 K1 O5 120.0 51 4_465 ?
O5 K1 O5 60.0 19 4_465 ?
O5 K1 O5 90.000(1) 50_465 4_465 ?
O5 K1 O5 90.0 2_665 4_465 ?
O5 K1 O5 120.0 49_575 4_465 ?
O5 K1 O5 60.0 . 4_465 ?
O5 K1 O5 120.0 3_575 52_665 ?
O5 K1 O5 60.0 67_575 52_665 ?
O5 K1 O5 60.0 51 52_665 ?
O5 K1 O5 120.0 19 52_665 ?
O5 K1 O5 90.0 50_465 52_665 ?
O5 K1 O5 90.000(1) 2_665 52_665 ?
O5 K1 O5 60.0 49_575 52_665 ?
O5 K1 O5 120.0 . 52_665 ?
O5 K1 O5 180.000(1) 4_465 52_665 ?
O5 K1 O5 60.0 3_575 17_465 ?
O5 K1 O5 90.0 67_575 17_465 ?
O5 K1 O5 120.0 51 17_465 ?
O5 K1 O5 90.000(1) 19 17_465 ?
O5 K1 O5 60.0 50_465 17_465 ?
O5 K1 O5 120.0 2_665 17_465 ?
O5 K1 O5 60.0 49_575 17_465 ?
O5 K1 O5 120.0 . 17_465 ?
O5 K1 O5 60.0 4_465 17_465 ?
O5 K1 O5 120.0 52_665 17_465 ?
O5 K1 O5 120.0 3_575 65_665 ?
O5 K1 O5 90.000(1) 67_575 65_665 ?
O5 K1 O5 60.0 51 65_665 ?
O5 K1 O5 90.0 19 65_665 ?
O5 K1 O5 120.0 50_465 65_665 ?
O5 K1 O5 60.0 2_665 65_665 ?
O5 K1 O5 120.0 49_575 65_665 ?
O5 K1 O5 60.0 . 65_665 ?
O5 K1 O5 120.0 4_465 65_665 ?
O5 K1 O5 60.0 52_665 65_665 ?
O5 K1 O5 180.000(1) 17_465 65_665 ?
K1 O5 H2 108(10) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.091
_refine_diff_density_min         -1.187
_refine_diff_density_rms         0.201
_database_code_depnum_ccdc_archive 'CCDC 913497'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                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.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_global

# Attachment 'web_deposit_cif_file_1_BinLiu_1354338974.P21-over.cif'


data_coruco3
#TrackingRef 'web_deposit_cif_file_1_BinLiu_1354338974.P21-over.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C4 H14 Co K O19 Ru2, 3(H2 O)'
_chemical_formula_sum            'C4 H20 Co K O22 Ru2'
_chemical_formula_weight         720.37

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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21
_symmetry_space_group_name_Hall  P2yb

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

_cell_length_a                   9.6440(19)
_cell_length_b                   9.5920(19)
_cell_length_c                   11.141(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.71(3)
_cell_angle_gamma                90.00
_cell_volume                     970.2(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.466
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             708
_exptl_absorpt_coefficient_mu    2.703
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5514
_exptl_absorpt_correction_T_max  0.6872
_exptl_absorpt_process_details   sadab

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10284
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_sigmaI/netI    0.0560
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.09
_diffrn_reflns_theta_max         27.48
_reflns_number_total             4439
_reflns_number_gt                4112
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_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^)+(0.0284P)^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   -0.01(3)
_refine_ls_number_reflns         4439
_refine_ls_number_parameters     271
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0338
_refine_ls_wR_factor_ref         0.0735
_refine_ls_wR_factor_gt          0.0717
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.068
_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
Ru1 Ru 0.65335(5) 0.32472(4) 0.52220(4) 0.00992(11) Uani 1 1 d . . .
Ru2 Ru 0.85275(5) 0.22489(4) 0.49485(4) 0.01009(11) Uani 1 1 d . . .
Co1 Co 0.69488(9) 0.48068(8) 0.05243(7) 0.01828(18) Uani 1 1 d . . .
K1 K 1.07529(18) 0.37744(17) 0.31973(14) 0.0278(3) Uani 1 1 d . . .
C1 C 0.6392(6) 0.3168(6) 0.2565(5) 0.0151(11) Uani 1 1 d . . .
C2 C 0.6179(7) 0.0280(7) 0.4767(6) 0.0161(13) Uani 1 1 d . . .
C3 C 0.8814(6) 0.2592(6) 0.7639(6) 0.0181(13) Uani 1 1 d . . .
C4 C 0.8876(7) 0.5253(6) 0.5314(5) 0.0135(13) Uani 1 1 d . . .
O1 O 0.7648(5) 0.2557(4) 0.3045(4) 0.0177(10) Uani 1 1 d . . .
O2 O 0.5641(4) 0.3482(5) 0.3309(4) 0.0179(10) Uani 1 1 d . . .
O3 O 0.5846(4) 0.3450(4) 0.1401(3) 0.0186(9) Uani 1 1 d . . .
O4 O 0.7524(4) 0.0375(4) 0.4760(4) 0.0167(9) Uani 1 1 d . . .
O5 O 0.5530(4) 0.1348(4) 0.5028(4) 0.0153(9) Uani 1 1 d . . .
O6 O 0.5560(5) -0.0897(4) 0.4540(4) 0.0222(10) Uani 1 1 d . . .
O7 O 0.9417(4) 0.2008(5) 0.6867(3) 0.0171(10) Uani 1 1 d . . .
O8 O 0.7445(4) 0.3057(5) 0.7149(4) 0.0156(9) Uani 1 1 d . . .
O9 O 0.9493(5) 0.2693(5) 0.8800(4) 0.0295(11) Uani 1 1 d . . .
O10 O 0.9521(4) 0.4122(4) 0.5120(4) 0.0170(9) Uani 1 1 d . . .
O11 O 0.7541(4) 0.5118(4) 0.5401(4) 0.0136(9) Uani 1 1 d . . .
O12 O 0.9449(5) 0.6413(4) 0.5422(4) 0.0205(10) Uani 1 1 d . . .
O13 O 0.8628(5) 0.3283(5) 0.0794(4) 0.0285(10) Uani 1 1 d . . .
H13A H 0.9013 0.3353 0.0214 0.034 Uiso 1 1 d R . .
H13B H 0.8270 0.2469 0.0764 0.034 Uiso 1 1 d R . .
O14 O 0.8011(4) 0.5659(5) 0.2317(4) 0.0236(10) Uani 1 1 d . . .
H14A H 0.7495 0.5588 0.2801 0.028 Uiso 1 1 d R . .
H14B H 0.8238 0.6508 0.2269 0.028 Uiso 1 1 d R . .
O15 O 0.5221(5) 0.6221(5) 0.0294(4) 0.0349(11) Uani 1 1 d . . .
H15A H 0.4588 0.6120 -0.0447 0.052 Uiso 1 1 d R . .
H15B H 0.4820 0.6054 0.0851 0.052 Uiso 1 1 d R . .
O16 O 0.5846(5) 0.4073(5) -0.1293(4) 0.0371(12) Uani 1 1 d . . .
H16B H 0.6385 0.4176 -0.1754 0.056 Uiso 1 1 d R . .
H16C H 0.5652 0.3213 -0.1255 0.056 Uiso 1 1 d R . .
O17 O 0.8195(5) 0.6048(5) -0.0260(4) 0.0434(14) Uani 1 1 d . . .
H17A H 0.7628 0.6455 -0.0922 0.065 Uiso 1 1 d R . .
H17B H 0.8655 0.6655 0.0285 0.065 Uiso 1 1 d R . .
O18 O 1.2954(6) 0.5052(6) 0.2024(5) 0.0554(17) Uani 1 1 d . . .
H18A H 1.3829 0.4900 0.2517 0.083 Uiso 1 1 d R . .
H18C H 1.2809 0.5926 0.1935 0.083 Uiso 1 1 d R . .
O19 O 1.2759(5) 0.1919(5) 0.2728(4) 0.0304(11) Uani 1 1 d . . .
H19A H 1.3501 0.1826 0.3403 0.046 Uiso 1 1 d R . .
H19B H 1.2348 0.1131 0.2509 0.046 Uiso 1 1 d R . .
O20 O 0.2905(6) 0.4165(6) 0.7724(5) 0.0502(15) Uani 1 1 d . . .
H20D H 0.3701 0.4307 0.7404 0.060 Uiso 1 1 d R . .
H20B H 0.2300 0.4986 0.7574 0.075 Uiso 1 1 d R . .
O21 O 0.8497(6) 1.0275(6) 0.0670(6) 0.0563(16) Uani 1 1 d . . .
H21A H 0.9420 0.9861 0.0716 0.084 Uiso 1 1 d R . .
H21B H 0.7720 0.9608 0.0336 0.084 Uiso 1 1 d R . .
O22 O 0.4130(6) 0.1728(5) 0.6903(4) 0.0335(13) Uani 1 1 d . . .
H22D H 0.4648 0.1363 0.6372 0.040 Uiso 1 1 d R . .
H22C H 0.3160 0.2013 0.6382 0.050 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
Ru1 0.0078(2) 0.0105(2) 0.0126(2) 0.00013(17) 0.00496(17) 0.00023(17)
Ru2 0.0076(2) 0.0105(2) 0.0133(2) -0.00015(17) 0.00505(17) 0.00003(17)
Co1 0.0188(4) 0.0219(4) 0.0141(4) -0.0010(3) 0.0056(3) -0.0037(3)
K1 0.0312(8) 0.0268(8) 0.0261(8) -0.0010(6) 0.0107(7) -0.0007(7)
C1 0.014(3) 0.011(3) 0.018(3) -0.002(2) 0.003(2) -0.005(2)
C2 0.013(3) 0.016(3) 0.019(3) 0.007(2) 0.006(3) -0.001(3)
C3 0.012(3) 0.021(3) 0.021(3) 0.005(2) 0.005(2) 0.000(2)
C4 0.010(3) 0.017(3) 0.015(3) -0.005(2) 0.007(2) -0.001(2)
O1 0.015(2) 0.023(3) 0.016(2) -0.0021(17) 0.0064(18) 0.0034(18)
O2 0.013(2) 0.025(3) 0.0157(19) 0.0043(18) 0.0053(17) 0.0040(19)
O3 0.018(2) 0.023(2) 0.0121(19) 0.0056(16) 0.0019(16) -0.0008(17)
O4 0.013(2) 0.015(2) 0.026(2) -0.0004(17) 0.0109(19) 0.0006(17)
O5 0.013(2) 0.009(2) 0.027(2) -0.0037(17) 0.0110(19) 0.0002(17)
O6 0.016(2) 0.014(2) 0.043(3) -0.0077(19) 0.018(2) -0.0076(19)
O7 0.014(2) 0.026(3) 0.0105(19) 0.0002(17) 0.0036(17) 0.0065(19)
O8 0.015(2) 0.018(2) 0.015(2) 0.0006(17) 0.0076(17) 0.0049(17)
O9 0.023(2) 0.052(3) 0.009(2) -0.0003(18) 0.0000(19) 0.016(2)
O10 0.010(2) 0.016(2) 0.029(2) -0.0013(17) 0.0120(19) -0.0048(17)
O11 0.011(2) 0.009(2) 0.024(2) -0.0037(15) 0.0096(18) -0.0014(16)
O12 0.018(2) 0.015(2) 0.034(3) 0.0003(19) 0.016(2) -0.0008(19)
O13 0.032(3) 0.030(2) 0.028(2) -0.002(2) 0.016(2) 0.002(2)
O14 0.025(2) 0.023(2) 0.024(2) -0.0038(18) 0.011(2) -0.0066(19)
O15 0.040(3) 0.040(3) 0.026(3) 0.006(2) 0.012(2) 0.015(2)
O16 0.038(3) 0.053(3) 0.021(2) -0.015(2) 0.012(2) -0.018(2)
O17 0.046(3) 0.057(4) 0.019(2) 0.008(2) 0.002(2) -0.026(3)
O18 0.049(4) 0.050(4) 0.056(4) 0.005(3) 0.003(3) 0.017(3)
O19 0.024(2) 0.040(3) 0.021(2) 0.001(2) 0.000(2) 0.002(2)
O20 0.045(3) 0.060(4) 0.047(4) 0.006(3) 0.016(3) 0.019(3)
O21 0.054(4) 0.061(4) 0.058(4) 0.008(3) 0.025(3) 0.006(3)
O22 0.038(3) 0.034(3) 0.035(3) -0.009(2) 0.020(3) -0.009(2)

_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
Ru1 O11 2.018(4) . ?
Ru1 O2 2.024(4) . ?
Ru1 O8 2.035(4) . ?
Ru1 O5 2.040(4) . ?
Ru1 Ru2 2.2589(6) . ?
Ru1 O6 2.276(4) 2_656 ?
Ru2 O10 2.015(4) . ?
Ru2 O4 2.018(4) . ?
Ru2 O1 2.022(4) . ?
Ru2 O7 2.030(4) . ?
Ru2 O12 2.273(4) 2_746 ?
Ru2 K1 3.6576(17) . ?
Ru2 K1 3.8586(18) 2_746 ?
Co1 O16 2.067(4) . ?
Co1 O14 2.080(4) . ?
Co1 O17 2.082(4) . ?
Co1 O15 2.096(4) . ?
Co1 O3 2.116(4) . ?
Co1 O13 2.126(4) . ?
Co1 K1 3.992(2) . ?
K1 O12 2.781(5) 2_746 ?
K1 O4 2.784(4) 2_756 ?
K1 O10 2.797(4) . ?
K1 O19 2.805(5) . ?
K1 O13 2.809(5) . ?
K1 O14 3.078(5) . ?
K1 O18 3.097(6) . ?
K1 O7 3.106(5) 2_756 ?
K1 O1 3.165(5) . ?
K1 C2 3.385(7) 2_756 ?
K1 Ru2 3.8586(18) 2_756 ?
C1 O3 1.254(6) . ?
C1 O1 1.289(7) . ?
C1 O2 1.306(7) . ?
C2 O6 1.263(7) . ?
C2 O5 1.284(7) . ?
C2 O4 1.302(6) . ?
C2 K1 3.385(7) 2_746 ?
C3 O9 1.241(7) . ?
C3 O7 1.314(7) . ?
C3 O8 1.324(7) . ?
C4 O12 1.230(7) . ?
C4 O10 1.305(7) . ?
C4 O11 1.329(6) . ?
O4 K1 2.784(4) 2_746 ?
O6 Ru1 2.276(4) 2_646 ?
O7 K1 3.106(5) 2_746 ?
O12 Ru2 2.273(4) 2_756 ?
O12 K1 2.781(5) 2_756 ?
O13 H13A 0.8499 . ?
O13 H13B 0.8501 . ?
O14 H14A 0.8500 . ?
O14 H14B 0.8500 . ?
O15 H15A 0.8500 . ?
O15 H15B 0.8500 . ?
O16 H16B 0.8500 . ?
O16 H16C 0.8500 . ?
O17 H17A 0.8500 . ?
O17 H17B 0.8500 . ?
O18 H18A 0.8500 . ?
O18 H18C 0.8500 . ?
O19 H19A 0.8500 . ?
O19 H19B 0.8500 . ?
O20 H20D 0.9599 . ?
O20 H20B 0.9600 . ?
O21 H21A 0.9600 . ?
O21 H21B 0.9600 . ?
O22 H22D 0.9600 . ?
O22 H22C 0.9599 . ?

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
O11 Ru1 O2 91.42(17) . . ?
O11 Ru1 O8 87.33(17) . . ?
O2 Ru1 O8 178.73(19) . . ?
O11 Ru1 O5 179.30(16) . . ?
O2 Ru1 O5 88.25(17) . . ?
O8 Ru1 O5 93.01(17) . . ?
O11 Ru1 Ru2 89.25(10) . . ?
O2 Ru1 Ru2 89.09(12) . . ?
O8 Ru1 Ru2 91.13(12) . . ?
O5 Ru1 Ru2 90.13(11) . . ?
O11 Ru1 O6 94.84(15) . 2_656 ?
O2 Ru1 O6 90.21(17) . 2_656 ?
O8 Ru1 O6 89.66(17) . 2_656 ?
O5 Ru1 O6 85.78(17) . 2_656 ?
Ru2 Ru1 O6 175.87(12) . 2_656 ?
O10 Ru2 O4 179.49(18) . . ?
O10 Ru2 O1 89.26(18) . . ?
O4 Ru2 O1 90.23(16) . . ?
O10 Ru2 O7 89.02(18) . . ?
O4 Ru2 O7 91.48(18) . . ?
O1 Ru2 O7 178.13(18) . . ?
O10 Ru2 Ru1 90.49(12) . . ?
O4 Ru2 Ru1 89.50(11) . . ?
O1 Ru2 Ru1 90.26(12) . . ?
O7 Ru2 Ru1 89.01(12) . . ?
O10 Ru2 O12 85.49(17) . 2_746 ?
O4 Ru2 O12 94.48(16) . 2_746 ?
O1 Ru2 O12 86.73(16) . 2_746 ?
O7 Ru2 O12 93.87(16) . 2_746 ?
Ru1 Ru2 O12 175.02(11) . 2_746 ?
O10 Ru2 K1 49.30(12) . . ?
O4 Ru2 K1 130.37(12) . . ?
O1 Ru2 K1 59.76(12) . . ?
O7 Ru2 K1 119.44(12) . . ?
Ru1 Ru2 K1 125.57(3) . . ?
O12 Ru2 K1 49.44(11) 2_746 . ?
O10 Ru2 K1 136.51(13) . 2_746 ?
O4 Ru2 K1 43.95(11) . 2_746 ?
O1 Ru2 K1 128.57(12) . 2_746 ?
O7 Ru2 K1 53.30(13) . 2_746 ?
Ru1 Ru2 K1 107.55(3) . 2_746 ?
O12 Ru2 K1 77.43(11) 2_746 2_746 ?
K1 Ru2 K1 126.81(3) . 2_746 ?
O16 Co1 O14 176.7(2) . . ?
O16 Co1 O17 87.86(18) . . ?
O14 Co1 O17 90.65(18) . . ?
O16 Co1 O15 88.59(19) . . ?
O14 Co1 O15 88.68(18) . . ?
O17 Co1 O15 97.2(2) . . ?
O16 Co1 O3 94.01(17) . . ?
O14 Co1 O3 87.71(16) . . ?
O17 Co1 O3 175.17(19) . . ?
O15 Co1 O3 87.26(17) . . ?
O16 Co1 O13 91.13(19) . . ?
O14 Co1 O13 91.71(17) . . ?
O17 Co1 O13 86.1(2) . . ?
O15 Co1 O13 176.60(19) . . ?
O3 Co1 O13 89.37(16) . . ?
O16 Co1 K1 133.29(15) . . ?
O14 Co1 K1 49.48(13) . . ?
O17 Co1 K1 86.54(14) . . ?
O15 Co1 K1 138.12(13) . . ?
O3 Co1 K1 88.94(11) . . ?
O13 Co1 K1 42.24(12) . . ?
O12 K1 O4 97.52(13) 2_746 2_756 ?
O12 K1 O10 63.04(13) 2_746 . ?
O4 K1 O10 66.35(12) 2_756 . ?
O12 K1 O19 76.57(13) 2_746 . ?
O4 K1 O19 104.08(14) 2_756 . ?
O10 K1 O19 135.73(14) . . ?
O12 K1 O13 103.05(14) 2_746 . ?
O4 K1 O13 156.12(13) 2_756 . ?
O10 K1 O13 112.84(13) . . ?
O19 K1 O13 92.47(13) . . ?
O12 K1 O14 116.20(13) 2_746 . ?
O4 K1 O14 98.53(12) 2_756 . ?
O10 K1 O14 68.46(12) . . ?
O19 K1 O14 152.36(13) . . ?
O13 K1 O14 61.49(12) . . ?
O12 K1 O18 137.87(14) 2_746 . ?
O4 K1 O18 79.72(14) 2_756 . ?
O10 K1 O18 143.58(14) . . ?
O19 K1 O18 63.78(14) . . ?
O13 K1 O18 92.73(14) . . ?
O14 K1 O18 105.71(15) . . ?
O12 K1 O7 144.40(13) 2_746 2_756 ?
O4 K1 O7 58.68(11) 2_756 2_756 ?
O10 K1 O7 82.30(12) . 2_756 ?
O19 K1 O7 131.58(14) . 2_756 ?
O13 K1 O7 97.46(12) . 2_756 ?
O14 K1 O7 51.18(12) . 2_756 ?
O18 K1 O7 68.49(13) . 2_756 ?
O12 K1 O1 59.18(12) 2_746 . ?
O4 K1 O1 122.72(12) 2_756 . ?
O10 K1 O1 56.40(12) . . ?
O19 K1 O1 117.10(13) . . ?
O13 K1 O1 60.93(12) . . ?
O14 K1 O1 60.27(12) . . ?
O18 K1 O1 153.42(13) . . ?
O7 K1 O1 109.02(12) 2_756 . ?
O12 K1 C2 100.68(15) 2_746 2_756 ?
O4 K1 C2 21.69(12) 2_756 2_756 ?
O10 K1 C2 86.38(14) . 2_756 ?
O19 K1 C2 83.90(14) . 2_756 ?
O13 K1 C2 154.45(15) . 2_756 ?
O14 K1 C2 115.20(14) . 2_756 ?
O18 K1 C2 62.96(14) . 2_756 ?
O7 K1 C2 67.46(13) 2_756 2_756 ?
O1 K1 C2 142.25(13) . 2_756 ?
O12 K1 Ru2 38.38(9) 2_746 . ?
O4 K1 Ru2 94.62(9) 2_756 . ?
O10 K1 Ru2 33.09(9) . . ?
O19 K1 Ru2 114.29(10) . . ?
O13 K1 Ru2 94.05(10) . . ?
O14 K1 Ru2 79.00(9) . . ?
O18 K1 Ru2 173.05(11) . . ?
O7 K1 Ru2 112.09(9) 2_756 . ?
O1 K1 Ru2 33.50(8) . . ?
C2 K1 Ru2 110.53(11) 2_756 . ?
O12 K1 Ru2 116.15(10) 2_746 2_756 ?
O4 K1 Ru2 30.21(8) 2_756 2_756 ?
O10 K1 Ru2 62.18(9) . 2_756 ?
O19 K1 Ru2 129.57(11) . 2_756 ?
O13 K1 Ru2 126.65(10) . 2_756 ?
O14 K1 Ru2 69.10(9) . 2_756 ?
O18 K1 Ru2 81.90(11) . 2_756 ?
O7 K1 Ru2 31.60(7) 2_756 2_756 ?
O1 K1 Ru2 110.09(8) . 2_756 ?
C2 K1 Ru2 46.68(10) 2_756 2_756 ?
Ru2 K1 Ru2 95.27(4) . 2_756 ?
O3 C1 O1 122.3(5) . . ?
O3 C1 O2 118.6(5) . . ?
O1 C1 O2 119.1(5) . . ?
O6 C2 O5 121.6(5) . . ?
O6 C2 O4 117.8(5) . . ?
O5 C2 O4 120.5(6) . . ?
O6 C2 K1 90.0(4) . 2_746 ?
O5 C2 K1 124.9(4) . 2_746 ?
O4 C2 K1 52.2(3) . 2_746 ?
O9 C3 O7 121.4(5) . . ?
O9 C3 O8 120.4(6) . . ?
O7 C3 O8 118.2(5) . . ?
O12 C4 O10 123.0(5) . . ?
O12 C4 O11 119.7(5) . . ?
O10 C4 O11 117.3(5) . . ?
C1 O1 Ru2 120.3(4) . . ?
C1 O1 K1 126.5(4) . . ?
Ru2 O1 K1 86.74(14) . . ?
C1 O2 Ru1 120.8(3) . . ?
C1 O3 Co1 120.6(4) . . ?
C2 O4 Ru2 120.3(4) . . ?
C2 O4 K1 106.1(3) . 2_746 ?
Ru2 O4 K1 105.84(16) . 2_746 ?
C2 O5 Ru1 119.1(4) . . ?
C2 O6 Ru1 132.7(4) . 2_646 ?
C3 O7 Ru2 121.2(4) . . ?
C3 O7 K1 114.1(4) . 2_746 ?
Ru2 O7 K1 95.10(16) . 2_746 ?
C3 O8 Ru1 118.7(4) . . ?
C4 O10 Ru2 121.3(4) . . ?
C4 O10 K1 125.1(4) . . ?
Ru2 O10 K1 97.61(16) . . ?
C4 O11 Ru1 121.7(3) . . ?
C4 O12 Ru2 133.3(4) . 2_756 ?
C4 O12 K1 132.7(4) . 2_756 ?
Ru2 O12 K1 92.17(15) 2_756 2_756 ?
Co1 O13 K1 107.17(17) . . ?
Co1 O13 H13A 110.2 . . ?
K1 O13 H13A 110.2 . . ?
Co1 O13 H13B 110.2 . . ?
K1 O13 H13B 110.3 . . ?
H13A O13 H13B 108.6 . . ?
Co1 O14 K1 99.60(17) . . ?
Co1 O14 H14A 111.9 . . ?
K1 O14 H14A 112.0 . . ?
Co1 O14 H14B 111.7 . . ?
K1 O14 H14B 111.7 . . ?
H14A O14 H14B 109.7 . . ?
Co1 O15 H15A 109.1 . . ?
Co1 O15 H15B 109.1 . . ?
H15A O15 H15B 109.5 . . ?
Co1 O16 H16B 109.6 . . ?
Co1 O16 H16C 109.3 . . ?
H16B O16 H16C 109.5 . . ?
Co1 O17 H17A 109.5 . . ?
Co1 O17 H17B 109.2 . . ?
H17A O17 H17B 109.5 . . ?
K1 O18 H18A 109.3 . . ?
K1 O18 H18C 109.2 . . ?
H18A O18 H18C 109.5 . . ?
K1 O19 H19A 109.2 . . ?
K1 O19 H19B 109.4 . . ?
H19A O19 H19B 109.5 . . ?
H20D O20 H20B 109.5 . . ?
H21A O21 H21B 109.5 . . ?
H22D O22 H22C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.528
_refine_diff_density_min         -0.768
_refine_diff_density_rms         0.135
_database_code_depnum_ccdc_archive 'CCDC 913498'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                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.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_global

# Attachment 'web_deposit_cif_file_2_BinLiu_1354338974.pccn-over.cif'


data_pccn
#TrackingRef 'web_deposit_cif_file_2_BinLiu_1354338974.pccn-over.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C4 H10 Co K O17 Ru2'
_chemical_formula_sum            'C4 H10 Co K O17 Ru2'
_chemical_formula_weight         630.29

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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pccn
_symmetry_space_group_name_Hall  '-P 2ab 2ac'

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

_cell_length_a                   18.408(4)
_cell_length_b                   9.3923(19)
_cell_length_c                   10.070(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1741.0(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.405
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1216
_exptl_absorpt_coefficient_mu    2.974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3178
_exptl_absorpt_correction_T_max  0.3825
_exptl_absorpt_process_details   'CrystalClear (Rigaku, 2005)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13466
_diffrn_reflns_av_R_equivalents  0.0776
_diffrn_reflns_av_sigmaI/netI    0.0384
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.17
_diffrn_reflns_theta_max         25.04
_reflns_number_total             1541
_reflns_number_gt                1361
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL/PC (Sheldrick, 1999)'
_computing_publication_material  'Bruker SHELXTL/PC and PLATON (Spek, 2003)'

_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^)+(0.0895P)^2^+18.9912P] 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         1541
_refine_ls_number_parameters     123
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0549
_refine_ls_wR_factor_ref         0.1566
_refine_ls_wR_factor_gt          0.1483
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001

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
O1 O 0.6199(3) 1.0025(7) 0.4279(6) 0.0205(14) Uani 1 1 d . . .
O5 O 0.5345(4) 0.7650(6) 0.5152(6) 0.0231(15) Uani 1 1 d . . .
O6 O 0.5449(4) 0.6584(7) 0.7087(6) 0.0309(17) Uani 1 1 d . . .
Ru1 Ru 0.48526(4) 1.05915(7) 0.59395(6) 0.0136(3) Uani 1 1 d . . .
Co1 Co 0.7500 1.2500 0.68455(17) 0.0210(5) Uani 1 2 d S . .
O4 O 0.5048(3) 0.8796(7) 0.7037(6) 0.0220(14) Uani 1 1 d . . .
O3 O 0.7037(3) 1.1195(7) 0.5398(6) 0.0235(15) Uani 1 1 d . . .
O2 O 0.5904(3) 1.1181(7) 0.6156(6) 0.0218(14) Uani 1 1 d . . .
O7 O 0.7085(4) 1.1136(9) 0.8298(7) 0.044(2) Uani 1 1 d . . .
H7B H 0.6987 1.1614 0.8991 0.066 Uiso 1 1 d R . .
H7C H 0.6701 1.0744 0.8007 0.066 Uiso 1 1 d R . .
C2 C 0.5276(5) 0.7675(10) 0.6442(9) 0.021(2) Uani 1 1 d . . .
C1 C 0.6383(5) 1.0810(10) 0.5289(9) 0.019(2) Uani 1 1 d . . .
O8 O 0.6553(4) 1.3798(8) 0.6771(8) 0.0380(19) Uani 1 1 d . . .
H8B H 0.6192 1.3288 0.6549 0.057 Uiso 1 1 d R . .
H8C H 0.6478 1.4158 0.7533 0.057 Uiso 1 1 d R . .
K1 K 0.4304(4) 0.5035(6) 0.5522(6) 0.0541(16) Uani 0.50 1 d P . .
O9 O 0.324(2) 0.328(4) 0.677(5) 0.20(2) Uani 0.50 1 d P . .
H9A H 0.3088 0.2662 0.6223 0.307 Uiso 0.50 1 d PR . .
H9B H 0.3424 0.2863 0.7442 0.307 Uiso 0.50 1 d PR . .

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
O1 0.017(3) 0.024(3) 0.020(3) -0.009(3) 0.002(3) -0.006(3)
O5 0.041(4) 0.012(3) 0.017(3) 0.000(3) 0.004(3) 0.007(3)
O6 0.048(4) 0.027(4) 0.018(3) 0.010(3) 0.010(3) 0.011(3)
Ru1 0.0173(5) 0.0135(4) 0.0102(4) -0.0010(3) 0.0005(3) -0.0026(3)
Co1 0.0188(9) 0.0291(10) 0.0152(9) 0.000 0.000 -0.0055(8)
O4 0.030(4) 0.021(3) 0.015(3) 0.003(3) 0.004(3) 0.007(3)
O3 0.014(3) 0.035(4) 0.022(3) -0.003(3) 0.001(3) -0.010(3)
O2 0.018(3) 0.032(4) 0.015(3) -0.009(3) 0.006(3) -0.011(3)
O7 0.050(5) 0.059(5) 0.023(4) 0.014(4) -0.005(3) -0.025(4)
C2 0.017(5) 0.025(5) 0.021(5) -0.002(4) 0.003(4) -0.004(4)
C1 0.019(5) 0.026(5) 0.012(5) 0.003(4) -0.002(4) 0.003(4)
O8 0.028(4) 0.048(5) 0.038(4) -0.017(4) 0.007(3) 0.001(4)
K1 0.076(4) 0.029(3) 0.057(3) -0.006(3) -0.030(3) 0.003(3)
O9 0.18(4) 0.11(3) 0.32(6) -0.03(3) -0.15(4) 0.09(2)

_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
O1 C1 1.301(11) . ?
O1 Ru1 2.032(6) 5_676 ?
O5 C2 1.306(11) . ?
O5 Ru1 2.017(6) 5_676 ?
O5 K1 2.691(8) 5_666 ?
O5 K1 3.138(9) . ?
O6 C2 1.254(11) . ?
O6 Ru1 2.264(6) 3_646 ?
O6 K1 3.007(9) . ?
O6 K1 3.070(9) 5_666 ?
Ru1 O5 2.017(6) 5_676 ?
Ru1 O2 2.025(6) . ?
Ru1 O1 2.032(6) 5_676 ?
Ru1 O4 2.048(6) . ?
Ru1 Ru1 2.2603(14) 5_676 ?
Ru1 O6 2.264(6) 3_656 ?
Ru1 K1 3.922(6) 3_656 ?
Co1 O3 2.086(6) . ?
Co1 O3 2.086(6) 2_675 ?
Co1 O7 2.089(7) 2_675 ?
Co1 O7 2.089(7) . ?
Co1 O8 2.128(7) 2_675 ?
Co1 O8 2.128(7) . ?
O4 C2 1.282(11) . ?
O4 K1 2.970(9) 3_656 ?
O3 C1 1.261(11) . ?
O2 C1 1.289(11) . ?
O7 K1 3.004(10) 3_656 ?
O7 H7B 0.8499 . ?
O7 H7C 0.8501 . ?
C2 K1 3.195(11) . ?
C2 K1 3.315(11) 5_666 ?
O8 K1 3.004(10) 5_676 ?
O8 H8B 0.8501 . ?
O8 H8C 0.8500 . ?
K1 O5 2.691(8) 5_666 ?
K1 K1 2.771(14) 5_666 ?
K1 O9 2.86(5) . ?
K1 O4 2.970(9) 3_646 ?
K1 O7 3.004(10) 3_646 ?
K1 O8 3.004(10) 5_676 ?
K1 O6 3.070(9) 5_666 ?
K1 C2 3.315(11) 5_666 ?
K1 Ru1 3.922(6) 3_646 ?
O9 H9A 0.8500 . ?
O9 H9B 0.8500 . ?

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
C1 O1 Ru1 119.6(6) . 5_676 ?
C2 O5 Ru1 120.7(6) . 5_676 ?
C2 O5 K1 106.9(5) . 5_666 ?
Ru1 O5 K1 132.3(3) 5_676 5_666 ?
C2 O5 K1 80.5(5) . . ?
Ru1 O5 K1 126.5(3) 5_676 . ?
K1 O5 K1 56.1(3) 5_666 . ?
C2 O6 Ru1 136.8(6) . 3_646 ?
C2 O6 K1 86.9(6) . . ?
Ru1 O6 K1 95.1(3) 3_646 . ?
C2 O6 K1 90.0(5) . 5_666 ?
Ru1 O6 K1 125.7(3) 3_646 5_666 ?
K1 O6 K1 54.2(3) . 5_666 ?
O5 Ru1 O2 90.4(3) 5_676 . ?
O5 Ru1 O1 90.1(3) 5_676 5_676 ?
O2 Ru1 O1 179.3(3) . 5_676 ?
O5 Ru1 O4 179.5(3) 5_676 . ?
O2 Ru1 O4 90.0(3) . . ?
O1 Ru1 O4 89.5(3) 5_676 . ?
O5 Ru1 Ru1 89.41(17) 5_676 5_676 ?
O2 Ru1 Ru1 89.72(17) . 5_676 ?
O1 Ru1 Ru1 89.89(17) 5_676 5_676 ?
O4 Ru1 Ru1 90.27(18) . 5_676 ?
O5 Ru1 O6 95.6(2) 5_676 3_656 ?
O2 Ru1 O6 91.6(3) . 3_656 ?
O1 Ru1 O6 88.8(3) 5_676 3_656 ?
O4 Ru1 O6 84.7(3) . 3_656 ?
Ru1 Ru1 O6 174.86(18) 5_676 3_656 ?
O5 Ru1 K1 132.5(2) 5_676 3_656 ?
O2 Ru1 K1 63.9(2) . 3_656 ?
O1 Ru1 K1 115.9(2) 5_676 3_656 ?
O4 Ru1 K1 48.0(2) . 3_656 ?
Ru1 Ru1 K1 126.87(11) 5_676 3_656 ?
O6 Ru1 K1 49.8(2) 3_656 3_656 ?
O3 Co1 O3 91.4(4) . 2_675 ?
O3 Co1 O7 177.1(3) . 2_675 ?
O3 Co1 O7 88.8(3) 2_675 2_675 ?
O3 Co1 O7 88.8(3) . . ?
O3 Co1 O7 177.1(3) 2_675 . ?
O7 Co1 O7 91.1(4) 2_675 . ?
O3 Co1 O8 88.5(3) . 2_675 ?
O3 Co1 O8 88.7(3) 2_675 2_675 ?
O7 Co1 O8 94.4(3) 2_675 2_675 ?
O7 Co1 O8 88.4(3) . 2_675 ?
O3 Co1 O8 88.7(3) . . ?
O3 Co1 O8 88.5(3) 2_675 . ?
O7 Co1 O8 88.4(3) 2_675 . ?
O7 Co1 O8 94.4(3) . . ?
O8 Co1 O8 175.9(4) 2_675 . ?
C2 O4 Ru1 118.8(6) . . ?
C2 O4 K1 125.3(6) . 3_656 ?
Ru1 O4 K1 101.2(3) . 3_656 ?
C1 O3 Co1 128.3(6) . . ?
C1 O2 Ru1 120.5(6) . . ?
Co1 O7 K1 143.1(4) . 3_656 ?
Co1 O7 H7B 109.2 . . ?
K1 O7 H7B 71.1 3_656 . ?
Co1 O7 H7C 109.2 . . ?
K1 O7 H7C 43.7 3_656 . ?
H7B O7 H7C 109.5 . . ?
O6 C2 O4 120.8(8) . . ?
O6 C2 O5 118.4(8) . . ?
O4 C2 O5 120.8(8) . . ?
O6 C2 K1 70.0(5) . . ?
O4 C2 K1 126.1(6) . . ?
O5 C2 K1 75.7(5) . . ?
O6 C2 K1 67.8(5) . 5_666 ?
O4 C2 K1 170.3(7) . 5_666 ?
O5 C2 K1 50.9(4) . 5_666 ?
K1 C2 K1 50.3(3) . 5_666 ?
O3 C1 O2 121.1(8) . . ?
O3 C1 O1 118.7(8) . . ?
O2 C1 O1 120.3(8) . . ?
Co1 O8 K1 131.8(3) . 5_676 ?
Co1 O8 H8B 109.1 . . ?
K1 O8 H8B 66.0 5_676 . ?
Co1 O8 H8C 109.2 . . ?
K1 O8 H8C 117.6 5_676 . ?
H8B O8 H8C 109.5 . . ?
O5 K1 K1 70.1(3) 5_666 5_666 ?
O5 K1 O9 74.6(7) 5_666 . ?
K1 K1 O9 142.1(6) 5_666 . ?
O5 K1 O4 75.2(2) 5_666 3_646 ?
K1 K1 O4 86.2(3) 5_666 3_646 ?
O9 K1 O4 71.6(7) . 3_646 ?
O5 K1 O7 128.8(3) 5_666 3_646 ?
K1 K1 O7 161.1(4) 5_666 3_646 ?
O9 K1 O7 55.9(7) . 3_646 ?
O4 K1 O7 98.6(3) 3_646 3_646 ?
O5 K1 O6 114.7(3) 5_666 . ?
K1 K1 O6 64.0(2) 5_666 . ?
O9 K1 O6 122.0(8) . . ?
O4 K1 O6 58.3(2) 3_646 . ?
O7 K1 O6 102.9(3) 3_646 . ?
O5 K1 O8 105.9(3) 5_666 5_676 ?
K1 K1 O8 101.7(3) 5_666 5_676 ?
O9 K1 O8 100.9(7) . 5_676 ?
O4 K1 O8 172.0(3) 3_646 5_676 ?
O7 K1 O8 74.4(2) 3_646 5_676 ?
O6 K1 O8 126.5(3) . 5_676 ?
O5 K1 O6 44.28(19) 5_666 5_666 ?
K1 K1 O6 61.7(3) 5_666 5_666 ?
O9 K1 O6 101.2(9) . 5_666 ?
O4 K1 O6 117.0(3) 3_646 5_666 ?
O7 K1 O6 129.4(3) 3_646 5_666 ?
O6 K1 O6 125.8(3) . 5_666 ?
O8 K1 O6 66.5(2) 5_676 5_666 ?
O5 K1 O5 123.9(3) 5_666 . ?
K1 K1 O5 53.7(2) 5_666 . ?
O9 K1 O5 157.5(9) . . ?
O4 K1 O5 99.2(2) 3_646 . ?
O7 K1 O5 107.3(3) 3_646 . ?
O6 K1 O5 41.87(18) . . ?
O8 K1 O5 86.8(2) 5_676 . ?
O6 K1 O5 101.3(3) 5_666 . ?
O5 K1 C2 131.8(3) 5_666 . ?
K1 K1 C2 67.1(3) 5_666 . ?
O9 K1 C2 134.8(9) . . ?
O4 K1 C2 80.7(2) 3_646 . ?
O7 K1 C2 95.5(3) 3_646 . ?
O6 K1 C2 23.1(2) . . ?
O8 K1 C2 103.5(3) 5_676 . ?
O6 K1 C2 123.3(3) 5_666 . ?
O5 K1 C2 23.8(2) . . ?
O5 K1 C2 22.1(2) 5_666 5_666 ?
K1 K1 C2 62.6(3) 5_666 5_666 ?
O9 K1 C2 88.9(8) . 5_666 ?
O4 K1 C2 95.7(3) 3_646 5_666 ?
O7 K1 C2 134.4(3) 3_646 5_666 ?
O6 K1 C2 121.4(3) . 5_666 ?
O8 K1 C2 86.8(3) 5_676 5_666 ?
O6 K1 C2 22.2(2) 5_666 5_666 ?
O5 K1 C2 112.8(3) . 5_666 ?
C2 K1 C2 129.7(3) . 5_666 ?
O5 K1 Ru1 105.0(2) 5_666 3_646 ?
K1 K1 Ru1 89.0(2) 5_666 3_646 ?
O9 K1 Ru1 87.0(8) . 3_646 ?
O4 K1 Ru1 30.82(13) 3_646 3_646 ?
O7 K1 Ru1 86.1(2) 3_646 3_646 ?
O6 K1 Ru1 35.11(14) . 3_646 ?
O8 K1 Ru1 149.1(2) 5_676 3_646 ?
O6 K1 Ru1 141.7(2) 5_666 3_646 ?
O5 K1 Ru1 76.22(16) . 3_646 ?
C2 K1 Ru1 53.95(19) . 3_646 ?
C2 K1 Ru1 123.5(2) 5_666 3_646 ?
K1 O9 H9A 109.2 . . ?
K1 O9 H9B 109.8 . . ?
H9A O9 H9B 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.04
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.171
_refine_diff_density_min         -0.630
_refine_diff_density_rms         0.193
_database_code_depnum_ccdc_archive 'CCDC 913499'