#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/25/7012533.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7012533
loop_
_publ_author_name
'Llop, Jordi'
'Masalles, Carlos'
'Viñas, Clara'
'Teixidor, Francesc'
'Sillanpää, Reijo'
'Kivekäs, Raikko'
_publ_section_title
;
 The [3,3'-Co(1,2-C2B9H11)2]-- anion as a platform for new materials:
 synthesis of its functionalized monosubstituted derivatives
 incorporating synthons for conducting organic polymers
;
_journal_issue                   4
_journal_name_full               'Dalton Transactions'
_journal_page_first              556
_journal_paper_doi               10.1039/b211860m
_journal_year                    2003
_chemical_formula_moiety         'C12 H33 B18 Co N O2, K'
_chemical_formula_sum            'C12 H33 B18 Co K N O2'
_chemical_formula_weight         516.00
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.31(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.305(3)
_cell_length_b                   12.316(2)
_cell_length_c                   13.848(3)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      10.1
_cell_measurement_theta_min      5.4
_cell_volume                     2575.9(9)
_computing_cell_refinement
;
MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 
1993)
;
_computing_data_collection
;
MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 
1993)
;
_computing_data_reduction
;
Texsan Process (Molecular Structure Corporation, 1993)
;
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'Rigaku AFC7S'
_diffrn_measurement_method       ω--2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_sigmaI/netI    0.1114
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4754
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.13
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.842
_exptl_absorpt_correction_T_max  0.9512
_exptl_absorpt_correction_T_min  0.8364
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'North, Phillips & Mathews 1968'
_exptl_crystal_colour            plate
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       orange
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4547
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.1411
_refine_ls_R_factor_gt           0.0560
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[σ²(Fo²)+(0.0679P)²+0.0000P] where P=(Fo²+2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1264
_refine_ls_wR_factor_ref         0.1533
_reflns_number_gt                2580
_reflns_number_total             4547
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b211860m.txt
_cod_data_source_block           potassium_salt_of_3
_cod_original_sg_symbol_H-M      'P 1 2(1)/c 1'
_cod_database_code               7012533
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co3 Co 0.38338(4) 0.17845(5) 0.62451(4) 0.0326(2) Uani 1 d . . .
K K 0.21971(10) 0.47063(14) 0.71127(10) 0.0810(5) Uani 1 d . . .
O1 O 0.2639(2) 0.3750(3) 0.5541(2) 0.0516(10) Uani 1 d . . .
O2 O 0.1725(3) 0.5708(3) 0.5174(3) 0.0810(14) Uani 1 d . . .
N N 0.0606(5) 0.6553(7) 0.6405(5) 0.096(2) Uani 1 d . . .
C1 C 0.3192(3) 0.0440(4) 0.5648(4) 0.0435(13) Uani 1 d . . .
H1 H 0.3704 -0.0138 0.5505 0.052 Uiso 1 calc R . .
C2 C 0.3015(3) 0.0697(4) 0.6751(3) 0.0451(14) Uani 1 d . . .
H2 H 0.3401 0.0306 0.7397 0.054 Uiso 1 calc R . .
B4 B 0.3006(4) 0.1544(5) 0.4904(4) 0.0398(15) Uani 1 d . . .
H4 H 0.3343 0.1737 0.4281 0.048 Uiso 1 calc R . .
B5 B 0.2244(4) 0.0425(6) 0.4854(5) 0.0503(16) Uani 1 d . . .
H5 H 0.2114 -0.0102 0.4205 0.060 Uiso 1 calc R . .
B6 B 0.2275(5) -0.0129(7) 0.6027(5) 0.066(2) Uani 1 d . . .
H6 H 0.2174 -0.0999 0.6152 0.079 Uiso 1 calc R . .
B7 B 0.2681(4) 0.2002(5) 0.6858(4) 0.0434(15) Uani 1 d . . .
H7 H 0.2807 0.2502 0.7524 0.052 Uiso 1 calc R . .
B8 B 0.2627(4) 0.2607(6) 0.5660(4) 0.0425(15) Uani 1 d . . .
B9 B 0.1848(4) 0.1774(6) 0.4852(4) 0.0496(16) Uani 1 d . . .
H9 H 0.1448 0.2133 0.4198 0.060 Uiso 1 calc R . .
B10 B 0.1412(4) 0.0757(7) 0.5542(5) 0.066(2) Uani 1 d . . .
H10 H 0.0726 0.0471 0.5337 0.079 Uiso 1 calc R . .
B11 B 0.1930(4) 0.0878(6) 0.6771(5) 0.0595(19) Uani 1 d . . .
H11 H 0.1594 0.0652 0.7386 0.071 Uiso 1 calc R . .
B12 B 0.1650(4) 0.2055(6) 0.6071(4) 0.0534(18) Uani 1 d . . .
H12 H 0.1118 0.2598 0.6224 0.064 Uiso 1 calc R . .
C1' C 0.4708(3) 0.1994(4) 0.7544(4) 0.0453(13) Uani 1 d . . .
H1' H 0.4366 0.1796 0.8161 0.054 Uiso 1 calc R . .
C2' C 0.5017(3) 0.1070(4) 0.6814(3) 0.0430(13) Uani 1 d . . .
H2' H 0.4879 0.0207 0.6929 0.052 Uiso 1 calc R . .
B4' B 0.4452(4) 0.3187(5) 0.6886(4) 0.0372(12) Uani 1 d . . .
H4' H 0.3967 0.3793 0.7046 0.045 Uiso 1 calc R . .
B5' B 0.5496(4) 0.3018(5) 0.7693(4) 0.0474(16) Uani 1 d . . .
H5' H 0.5660 0.3507 0.8363 0.057 Uiso 1 calc R . .
B6' B 0.5822(4) 0.1644(5) 0.7666(4) 0.0499(17) Uani 1 d . . .
H6' H 0.6190 0.1231 0.8310 0.060 Uiso 1 calc R . .
B7' B 0.4990(4) 0.1528(5) 0.5683(4) 0.0416(15) Uani 1 d . . .
H7' H 0.4846 0.1021 0.5022 0.050 Uiso 1 calc R . .
B8' B 0.4657(4) 0.2900(5) 0.5654(4) 0.0432(15) Uani 1 d . . .
H8' H 0.4318 0.3325 0.5001 0.052 Uiso 1 calc R . .
B9' B 0.5479(4) 0.3576(6) 0.6514(4) 0.0513(17) Uani 1 d . . .
H9' H 0.5636 0.4435 0.6412 0.062 Uiso 1 calc R . .
B10' B 0.6313(4) 0.2631(6) 0.6992(5) 0.0567(18) Uani 1 d . . .
H10' H 0.7009 0.2876 0.7195 0.068 Uiso 1 calc R . .
B11' B 0.5995(4) 0.1347(6) 0.6465(5) 0.0567(18) Uani 1 d . . .
H11' H 0.6482 0.0732 0.6328 0.068 Uiso 1 calc R . .
B12' B 0.5800(4) 0.2523(6) 0.5757(5) 0.058(2) Uani 1 d . . .
H12' H 0.6172 0.2686 0.5156 0.070 Uiso 1 calc R . .
C13 C 0.2438(5) 0.4199(5) 0.4597(4) 0.0684(18) Uani 1 d . . .
H13A H 0.1872 0.3925 0.4272 0.082 Uiso 1 calc R . .
H13B H 0.2887 0.3990 0.4212 0.082 Uiso 1 calc R . .
C14 C 0.2403(4) 0.5389(5) 0.4668(4) 0.0691(18) Uani 1 d . . .
H14A H 0.2966 0.5659 0.5007 0.083 Uiso 1 calc R . .
H14B H 0.2301 0.5702 0.4017 0.083 Uiso 1 calc R . .
C15 C 0.1639(6) 0.6846(6) 0.5240(6) 0.105(3) Uani 1 d . . .
H15A H 0.1694 0.7182 0.4619 0.126 Uiso 1 calc R . .
H15B H 0.2099 0.7134 0.5738 0.126 Uiso 1 calc R . .
C16 C 0.0752(6) 0.7076(7) 0.5497(7) 0.116(3) Uani 1 d . . .
H16A H 0.0686 0.7855 0.5561 0.139 Uiso 1 calc R . .
H16B H 0.0302 0.6831 0.4967 0.139 Uiso 1 calc R . .
C17 C 0.0188(5) 0.5595(10) 0.6472(8) 0.115(3) Uani 1 d . . .
H17 H -0.0100 0.5203 0.5940 0.138 Uiso 1 calc R . .
C18 C 0.0248(6) 0.5281(11) 0.7434(10) 0.132(4) Uani 1 d . . .
H18 H 0.0048 0.4643 0.7683 0.158 Uiso 1 calc R . .
C19 C 0.0684(7) 0.6159(12) 0.7947(8) 0.130(4) Uani 1 d . . .
H19 H 0.0803 0.6216 0.8626 0.155 Uiso 1 calc R . .
C20 C 0.0908(6) 0.6910(9) 0.7324(8) 0.117(3) Uani 1 d . . .
H20 H 0.1213 0.7553 0.7492 0.141 Uiso 1 calc R . .
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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 Co3 C2 47.1(2) . . ?
C1 Co3 C2' 98.3(2) . . ?
C2 Co3 C2' 98.1(2) . . ?
C1 Co3 B7' 96.3(2) . . ?
C2 Co3 B7' 129.8(2) . . ?
C2' Co3 B7' 47.4(2) . . ?
C1 Co3 C1' 130.9(2) . . ?
C2 Co3 C1' 97.5(2) . . ?
C2' Co3 C1' 46.84(19) . . ?
B7' Co3 C1' 82.8(2) . . ?
C1 Co3 B4 48.7(2) . . ?
C2 Co3 B4 83.9(2) . . ?
C2' Co3 B4 130.5(2) . . ?
B7' Co3 B4 94.3(2) . . ?
C1' Co3 B4 177.1(2) . . ?
C1 Co3 B7 83.4(2) . . ?
C2 Co3 B7 48.6(2) . . ?
C2' Co3 B7 130.4(2) . . ?
B7' Co3 B7 177.8(2) . . ?
C1' Co3 B7 95.7(2) . . ?
B4 Co3 B7 87.1(2) . . ?
C1 Co3 B4' 177.8(2) . . ?
C2 Co3 B4' 131.1(2) . . ?
C2' Co3 B4' 83.2(2) . . ?
B7' Co3 B4' 86.0(2) . . ?
C1' Co3 B4' 49.3(2) . . ?
B4 Co3 B4' 131.3(2) . . ?
B7 Co3 B4' 94.3(2) . . ?
C1 Co3 B8' 130.6(2) . . ?
C2 Co3 B8' 177.4(2) . . ?
C2' Co3 B8' 83.3(2) . . ?
B7' Co3 B8' 49.8(2) . . ?
C1' Co3 B8' 85.0(2) . . ?
B4 Co3 B8' 93.5(2) . . ?
B7 Co3 B8' 131.8(2) . . ?
B4' Co3 B8' 51.1(2) . . ?
C1 Co3 B8 84.3(2) . . ?
C2 Co3 B8 84.3(2) . . ?
C2' Co3 B8 177.2(2) . . ?
B7' Co3 B8 131.7(2) . . ?
C1' Co3 B8 131.5(2) . . ?
B4 Co3 B8 51.1(2) . . ?
B7 Co3 B8 50.5(2) . . ?
B4' Co3 B8 94.2(2) . . ?
B8' Co3 B8 94.4(2) . . ?
O1 K O2 59.66(12) . . ?
O1 K C18 125.8(3) . . ?
O2 K C18 86.4(3) . . ?
O1 K C17 106.3(2) . . ?
O2 K C17 61.8(2) . . ?
C18 K C17 24.7(2) . . ?
O1 K C19 144.9(2) . . ?
O2 K C19 90.6(2) . . ?
C18 K C19 25.0(2) . . ?
C17 K C19 38.9(2) . . ?
O1 K N 109.25(16) . . ?
O2 K N 52.37(16) . . ?
C18 K N 40.1(3) . . ?
C17 K N 23.54(19) . . ?
C19 K N 38.2(2) . . ?
O1 K C20 130.8(2) . . ?
O2 K C20 71.5(2) . . ?
C18 K C20 40.1(3) . . ?
C17 K C20 38.4(2) . . ?
C19 K C20 23.2(2) . . ?
N K C20 23.12(17) . . ?
O1 K B8 23.09(13) . . ?
O2 K B8 79.70(14) . . ?
C18 K B8 122.0(3) . . ?
C17 K B8 111.1(2) . . ?
C19 K B8 146.8(3) . . ?
N K B8 122.80(17) . . ?
C20 K B8 145.91(19) . . ?
O1 K B7 53.11(13) . . ?
O2 K B7 109.76(14) . . ?
C18 K B7 117.0(3) . . ?
C17 K B7 120.5(2) . . ?
C19 K B7 137.7(3) . . ?
N K B7 141.52(18) . . ?
C20 K B7 156.9(2) . . ?
B8 K B7 30.64(14) . . ?
C13 O1 B8 119.5(4) . . ?
C13 O1 K 122.8(3) . . ?
B8 O1 K 109.6(3) . . ?
C14 O2 C15 113.3(6) . . ?
C14 O2 K 104.3(3) . . ?
C15 O2 K 111.7(4) . . ?
C17 N C20 108.2(9) . . ?
C17 N C16 125.7(9) . . ?
C20 N C16 126.0(10) . . ?
C17 N K 73.6(5) . . ?
C20 N K 79.9(5) . . ?
C16 N K 110.2(5) . . ?
C2 C1 B5 111.1(4) . . ?
C2 C1 B4 112.1(4) . . ?
B5 C1 B4 64.4(3) . . ?
C2 C1 B6 61.7(3) . . ?
B5 C1 B6 62.2(4) . . ?
B4 C1 B6 116.4(4) . . ?
C2 C1 Co3 66.5(2) . . ?
B5 C1 Co3 125.9(4) . . ?
B4 C1 Co3 67.5(3) . . ?
B6 C1 Co3 124.8(4) . . ?
C2 C1 H1 121.9 . . ?
B5 C1 H1 116.2 . . ?
B4 C1 H1 117.5 . . ?
B6 C1 H1 115.5 . . ?
Co3 C1 H1 106.8 . . ?
C1 C2 B11 110.9(4) . . ?
C1 C2 B7 111.4(4) . . ?
B11 C2 B7 64.0(4) . . ?
C1 C2 B6 62.0(3) . . ?
B11 C2 B6 61.9(4) . . ?
B7 C2 B6 115.6(5) . . ?
C1 C2 Co3 66.4(2) . . ?
B11 C2 Co3 125.7(4) . . ?
B7 C2 Co3 67.6(3) . . ?
B6 C2 Co3 125.0(3) . . ?
C1 C2 H2 122.0 . . ?
B11 C2 H2 116.5 . . ?
B7 C2 H2 118.2 . . ?
B6 C2 H2 115.6 . . ?
Co3 C2 H2 106.8 . . ?
C1 B4 B9 102.6(4) . . ?
C1 B4 B5 57.0(3) . . ?
B9 B4 B5 59.1(4) . . ?
C1 B4 B8 105.2(4) . . ?
B9 B4 B8 60.3(3) . . ?
B5 B4 B8 107.8(4) . . ?
C1 B4 Co3 63.8(2) . . ?
B9 B4 Co3 117.9(3) . . ?
B5 B4 Co3 116.0(3) . . ?
B8 B4 Co3 66.0(2) . . ?
C1 B4 H4 126.4 . . ?
B9 B4 H4 121.5 . . ?
B5 B4 H4 121.3 . . ?
B8 B4 H4 121.8 . . ?
Co3 B4 H4 111.9 . . ?
C1 B5 B6 60.3(3) . . ?
C1 B5 B10 105.6(4) . . ?
B6 B5 B10 60.2(4) . . ?
C1 B5 B9 104.6(4) . . ?
B6 B5 B9 109.0(5) . . ?
B10 B5 B9 60.3(4) . . ?
C1 B5 B4 58.6(3) . . ?
B6 B5 B4 110.0(4) . . ?
B10 B5 B4 108.9(5) . . ?
B9 B5 B4 60.1(3) . . ?
C1 B5 H5 124.5 . . ?
B6 B5 H5 120.1 . . ?
B10 B5 H5 122.0 . . ?
B9 B5 H5 122.4 . . ?
B4 B5 H5 120.8 . . ?
C2 B6 C1 56.3(3) . . ?
C2 B6 B11 58.0(4) . . ?
C1 B6 B11 103.2(5) . . ?
C2 B6 B5 103.1(4) . . ?
C1 B6 B5 57.5(3) . . ?
B11 B6 B5 107.7(5) . . ?
C2 B6 B10 103.8(5) . . ?
C1 B6 B10 103.3(5) . . ?
B11 B6 B10 60.3(4) . . ?
B5 B6 B10 60.0(4) . . ?
C2 B6 H6 125.5 . . ?
C1 B6 H6 125.8 . . ?
B11 B6 H6 122.3 . . ?
B5 B6 H6 122.7 . . ?
B10 B6 H6 123.2 . . ?
C2 B7 B12 103.4(4) . . ?
C2 B7 B11 57.4(3) . . ?
B12 B7 B11 59.2(4) . . ?
C2 B7 B8 106.2(4) . . ?
B12 B7 B8 61.0(3) . . ?
B11 B7 B8 108.8(4) . . ?
C2 B7 Co3 63.8(2) . . ?
B12 B7 Co3 118.8(4) . . ?
B11 B7 Co3 116.6(4) . . ?
B8 B7 Co3 66.3(3) . . ?
C2 B7 K 175.0(3) . . ?
B12 B7 K 80.9(3) . . ?
B11 B7 K 127.5(4) . . ?
B8 B7 K 73.5(3) . . ?
Co3 B7 K 112.0(2) . . ?
C2 B7 H7 126.0 . . ?
B12 B7 H7 121.0 . . ?
B11 B7 H7 120.9 . . ?
B8 B7 H7 121.0 . . ?
Co3 B7 H7 111.5 . . ?
K B7 H7 52.0 . . ?
O1 B8 B7 121.0(5) . . ?
O1 B8 B9 120.7(5) . . ?
B7 B8 B9 105.1(5) . . ?
O1 B8 B12 115.8(5) . . ?
B7 B8 B12 58.4(3) . . ?
B9 B8 B12 59.3(3) . . ?
O1 B8 B4 129.3(5) . . ?
B7 B8 B4 105.0(4) . . ?
B9 B8 B4 58.7(3) . . ?
B12 B8 B4 105.4(4) . . ?
O1 B8 Co3 119.0(4) . . ?
B7 B8 Co3 63.3(3) . . ?
B9 B8 Co3 113.9(4) . . ?
B12 B8 Co3 114.0(4) . . ?
B4 B8 Co3 62.9(2) . . ?
O1 B8 K 47.3(2) . . ?
B7 B8 K 75.8(3) . . ?
B9 B8 K 128.5(3) . . ?
B12 B8 K 81.5(3) . . ?
B4 B8 K 172.5(4) . . ?
Co3 B8 K 111.8(2) . . ?
B5 B9 B10 59.5(4) . . ?
B5 B9 B4 60.9(3) . . ?
B10 B9 B4 108.9(5) . . ?
B5 B9 B12 106.8(5) . . ?
B10 B9 B12 59.6(4) . . ?
B4 B9 B12 108.0(4) . . ?
B5 B9 B8 109.8(4) . . ?
B10 B9 B8 109.6(4) . . ?
B4 B9 B8 61.0(3) . . ?
B12 B9 B8 60.4(3) . . ?
B5 B9 H9 121.7 . . ?
B10 B9 H9 121.4 . . ?
B4 B9 H9 120.9 . . ?
B12 B9 H9 122.6 . . ?
B8 B9 H9 120.1 . . ?
B5 B10 B6 59.9(4) . . ?
B5 B10 B11 106.9(5) . . ?
B6 B10 B11 59.5(4) . . ?
B5 B10 B9 60.2(4) . . ?
B6 B10 B9 108.6(5) . . ?
B11 B10 B9 108.1(5) . . ?
B5 B10 B12 108.4(5) . . ?
B6 B10 B12 108.1(5) . . ?
B11 B10 B12 59.6(4) . . ?
B9 B10 B12 61.0(4) . . ?
B5 B10 H10 122.0 . . ?
B6 B10 H10 121.7 . . ?
B11 B10 H10 122.5 . . ?
B9 B10 H10 121.0 . . ?
B12 B10 H10 121.3 . . ?
C2 B11 B6 60.2(4) . . ?
C2 B11 B12 104.7(4) . . ?
B6 B11 B12 109.3(5) . . ?
C2 B11 B10 105.3(5) . . ?
B6 B11 B10 60.2(4) . . ?
B12 B11 B10 60.4(4) . . ?
C2 B11 B7 58.6(3) . . ?
B6 B11 B7 109.7(5) . . ?
B12 B11 B7 59.8(4) . . ?
B10 B11 B7 108.3(5) . . ?
C2 B11 H11 124.5 . . ?
B6 B11 H11 120.0 . . ?
B12 B11 H11 122.2 . . ?
B10 B11 H11 122.2 . . ?
B7 B11 H11 121.2 . . ?
B11 B12 B7 61.1(4) . . ?
B11 B12 B10 60.0(4) . . ?
B7 B12 B10 109.0(5) . . ?
B11 B12 B9 107.2(5) . . ?
B7 B12 B9 107.6(4) . . ?
B10 B12 B9 59.5(4) . . ?
B11 B12 B8 110.0(4) . . ?
B7 B12 B8 60.6(3) . . ?
B10 B12 B8 109.4(4) . . ?
B9 B12 B8 60.3(3) . . ?
B11 B12 H12 121.2 . . ?
B7 B12 H12 121.2 . . ?
B10 B12 H12 121.3 . . ?
B9 B12 H12 122.7 . . ?
B8 B12 H12 120.3 . . ?
C2' C1' B5' 108.3(4) . . ?
C2' C1' B4' 109.0(4) . . ?
B5' C1' B4' 62.7(3) . . ?
C2' C1' B6' 60.8(3) . . ?
B5' C1' B6' 61.1(3) . . ?
B4' C1' B6' 113.2(4) . . ?
C2' C1' Co3 65.8(2) . . ?
B5' C1' Co3 122.1(3) . . ?
B4' C1' Co3 66.0(2) . . ?
B6' C1' Co3 122.5(3) . . ?
C2' C1' H1' 123.2 . . ?
B5' C1' H1' 118.5 . . ?
B4' C1' H1' 119.9 . . ?
B6' C1' H1' 116.9 . . ?
Co3 C1' H1' 109.0 . . ?
C1' C2' B7' 112.3(4) . . ?
C1' C2' B11' 113.3(4) . . ?
B7' C2' B11' 63.0(3) . . ?
C1' C2' B6' 62.5(3) . . ?
B7' C2' B6' 114.5(4) . . ?
B11' C2' B6' 62.6(4) . . ?
C1' C2' Co3 67.3(2) . . ?
B7' C2' Co3 66.8(3) . . ?
B11' C2' Co3 125.0(4) . . ?
B6' C2' Co3 125.4(3) . . ?
C1' C2' H2' 119.9 . . ?
B7' C2' H2' 119.3 . . ?
B11' C2' H2' 116.0 . . ?
B6' C2' H2' 115.6 . . ?
Co3 C2' H2' 106.9 . . ?
C1' B4' B9' 104.0(4) . . ?
C1' B4' B5' 58.5(3) . . ?
B9' B4' B5' 58.8(3) . . ?
C1' B4' B8' 105.6(4) . . ?
B9' B4' B8' 59.4(3) . . ?
B5' B4' B8' 106.8(4) . . ?
C1' B4' Co3 64.7(2) . . ?
B9' B4' Co3 117.0(4) . . ?
B5' B4' Co3 117.4(4) . . ?
B8' B4' Co3 65.0(3) . . ?
C1' B4' H4' 124.7 . . ?
B9' B4' H4' 121.8 . . ?
B5' B4' H4' 120.8 . . ?
B8' B4' H4' 123.0 . . ?
Co3 B4' H4' 111.7 . . ?
C1' B5' B6' 59.6(3) . . ?
C1' B5' B10' 106.1(4) . . ?
B6' B5' B10' 60.2(4) . . ?
C1' B5' B9' 105.4(4) . . ?
B6' B5' B9' 108.3(5) . . ?
B10' B5' B9' 60.2(4) . . ?
C1' B5' B4' 58.8(3) . . ?
B6' B5' B4' 108.8(4) . . ?
B10' B5' B4' 108.9(4) . . ?
B9' B5' B4' 60.3(3) . . ?
C1' B5' H5' 123.9 . . ?
B6' B5' H5' 121.1 . . ?
B10' B5' H5' 121.7 . . ?
B9' B5' H5' 122.2 . . ?
B4' B5' H5' 121.1 . . ?
C2' B6' C1' 56.7(3) . . ?
C2' B6' B11' 57.8(3) . . ?
C1' B6' B11' 104.7(4) . . ?
C2' B6' B5' 103.6(4) . . ?
C1' B6' B5' 59.3(3) . . ?
B11' B6' B5' 107.8(5) . . ?
C2' B6' B10' 103.8(4) . . ?
C1' B6' B10' 105.7(4) . . ?
B11' B6' B10' 60.3(4) . . ?
B5' B6' B10' 60.0(4) . . ?
C2' B6' H6' 125.7 . . ?
C1' B6' H6' 123.9 . . ?
B11' B6' H6' 122.3 . . ?
B5' B6' H6' 122.3 . . ?
B10' B6' H6' 122.7 . . ?
C2' B7' B12' 106.0(4) . . ?
C2' B7' B11' 59.1(3) . . ?
B12' B7' B11' 60.3(4) . . ?
C2' B7' B8' 108.0(4) . . ?
B12' B7' B8' 61.6(4) . . ?
B11' B7' B8' 111.0(4) . . ?
C2' B7' Co3 65.7(3) . . ?
B12' B7' Co3 121.0(4) . . ?
B11' B7' Co3 120.5(4) . . ?
B8' B7' Co3 66.4(3) . . ?
C2' B7' H7' 124.3 . . ?
B12' B7' H7' 119.7 . . ?
B11' B7' H7' 118.8 . . ?
B8' B7' H7' 120.5 . . ?
Co3 B7' H7' 109.3 . . ?
B7' B8' B9' 105.1(4) . . ?
B7' B8' B12' 58.4(4) . . ?
B9' B8' B12' 59.7(4) . . ?
B7' B8' B4' 105.0(4) . . ?
B9' B8' B4' 59.7(3) . . ?
B12' B8' B4' 106.9(4) . . ?
B7' B8' Co3 63.7(3) . . ?
B9' B8' Co3 116.3(3) . . ?
B12' B8' Co3 115.8(4) . . ?
B4' B8' Co3 63.9(3) . . ?
B7' B8' H8' 124.7 . . ?
B9' B8' H8' 120.9 . . ?
B12' B8' H8' 120.8 . . ?
B4' B8' H8' 123.3 . . ?
Co3 B8' H8' 113.3 . . ?
B5' B9' B10' 59.9(4) . . ?
B5' B9' B12' 107.2(5) . . ?
B10' B9' B12' 59.6(4) . . ?
B5' B9' B8' 109.7(4) . . ?
B10' B9' B8' 109.2(5) . . ?
B12' B9' B8' 60.2(3) . . ?
B5' B9' B4' 60.9(3) . . ?
B10' B9' B4' 109.1(4) . . ?
B12' B9' B4' 108.2(4) . . ?
B8' B9' B4' 60.9(3) . . ?
B5' B9' H9' 121.4 . . ?
B10' B9' H9' 121.3 . . ?
B12' B9' H9' 122.5 . . ?
B8' B9' H9' 120.5 . . ?
B4' B9' H9' 120.9 . . ?
B12' B10' B5' 108.0(5) . . ?
B12' B10' B6' 107.4(5) . . ?
B5' B10' B6' 59.9(4) . . ?
B12' B10' B9' 60.5(4) . . ?
B5' B10' B9' 59.9(4) . . ?
B6' B10' B9' 107.9(4) . . ?
B12' B10' B11' 59.1(4) . . ?
B5' B10' B11' 107.2(4) . . ?
B6' B10' B11' 59.6(4) . . ?
B9' B10' B11' 107.4(4) . . ?
B12' B10' H10' 121.9 . . ?
B5' B10' H10' 121.9 . . ?
B6' B10' H10' 122.0 . . ?
B9' B10' H10' 121.6 . . ?
B11' B10' H10' 122.6 . . ?
C2' B11' B7' 57.9(3) . . ?
C2' B11' B12' 104.5(4) . . ?
B7' B11' B12' 59.5(4) . . ?
C2' B11' B6' 59.6(3) . . ?
B7' B11' B6' 107.9(4) . . ?
B12' B11' B6' 108.6(5) . . ?
C2' B11' B10' 105.0(4) . . ?
B7' B11' B10' 107.2(5) . . ?
B12' B11' B10' 60.2(4) . . ?
B6' B11' B10' 60.0(4) . . ?
C2' B11' H11' 124.7 . . ?
B7' B11' H11' 122.3 . . ?
B12' B11' H11' 122.3 . . ?
B6' B11' H11' 120.9 . . ?
B10' B11' H11' 122.4 . . ?
B7' B12' B11' 60.2(4) . . ?
B7' B12' B10' 108.2(5) . . ?
B11' B12' B10' 60.7(4) . . ?
B7' B12' B9' 106.6(4) . . ?
B11' B12' B9' 108.1(4) . . ?
B10' B12' B9' 59.9(4) . . ?
B7' B12' B8' 60.0(3) . . ?
B11' B12' B8' 109.6(5) . . ?
B10' B12' B8' 109.4(5) . . ?
B9' B12' B8' 60.1(4) . . ?
B7' B12' H12' 122.4 . . ?
B11' B12' H12' 120.9 . . ?
B10' B12' H12' 121.0 . . ?
B9' B12' H12' 122.5 . . ?
B8' B12' H12' 120.7 . . ?
O1 C13 C14 109.5(5) . . ?
O1 C13 H13A 109.8 . . ?
C14 C13 H13A 109.8 . . ?
O1 C13 H13B 109.8 . . ?
C14 C13 H13B 109.8 . . ?
H13A C13 H13B 108.2 . . ?
O2 C14 C13 110.6(5) . . ?
O2 C14 H14A 109.5 . . ?
C13 C14 H14A 109.5 . . ?
O2 C14 H14B 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
O2 C15 C16 107.7(7) . . ?
O2 C15 H15A 110.2 . . ?
C16 C15 H15A 110.2 . . ?
O2 C15 H15B 110.2 . . ?
C16 C15 H15B 110.2 . . ?
H15A C15 H15B 108.5 . . ?
N C16 C15 113.2(7) . . ?
N C16 H16A 108.9 . . ?
C15 C16 H16A 108.9 . . ?
N C16 H16B 108.9 . . ?
C15 C16 H16B 108.9 . . ?
H16A C16 H16B 107.7 . . ?
N C17 C18 110.7(10) . . ?
N C17 K 82.8(4) . . ?
C18 C17 K 74.3(5) . . ?
N C17 H17 124.7 . . ?
C18 C17 H17 124.7 . . ?
K C17 H17 110.4 . . ?
C17 C18 C19 103.0(11) . . ?
C17 C18 K 81.0(5) . . ?
C19 C18 K 82.0(5) . . ?
C17 C18 H18 128.5 . . ?
C19 C18 H18 128.5 . . ?
K C18 H18 103.7 . . ?
C20 C19 C18 110.7(10) . . ?
C20 C19 K 83.2(6) . . ?
C18 C19 K 72.9(5) . . ?
C20 C19 H19 124.6 . . ?
C18 C19 H19 124.6 . . ?
K C19 H19 111.3 . . ?
C19 C20 N 107.2(10) . . ?
C19 C20 K 73.6(6) . . ?
N C20 K 77.0(5) . . ?
C19 C20 H20 126.4 . . ?
N C20 H20 126.4 . . ?
K C20 H20 115.3 . . ?
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
Co3 C1 2.032(5) . ?
Co3 C2 2.035(5) . ?
Co3 C2' 2.053(5) . ?
Co3 B7' 2.070(6) . ?
Co3 C1' 2.076(5) . ?
Co3 B4 2.093(5) . ?
Co3 B7 2.095(6) . ?
Co3 B4' 2.097(6) . ?
Co3 B8' 2.117(6) . ?
Co3 B8 2.147(6) . ?
K O1 2.656(4) . ?
K O2 2.937(5) . ?
K C18 3.167(8) . ?
K C17 3.249(8) . ?
K C19 3.281(9) . ?
K N 3.360(6) . ?
K C20 3.396(9) . ?
K B8 3.405(6) . ?
K B7 3.442(7) . ?
O1 C13 1.408(6) . ?
O1 B8 1.418(7) . ?
O2 C14 1.399(7) . ?
O2 C15 1.412(8) . ?
N C17 1.352(11) . ?
N C20 1.354(10) . ?
N C16 1.462(10) . ?
C1 C2 1.624(7) . ?
C1 B5 1.673(7) . ?
C1 B4 1.702(7) . ?
C1 B6 1.724(8) . ?
C1 H1 1.1000 . ?
C2 B11 1.680(8) . ?
C2 B7 1.700(8) . ?
C2 B6 1.719(8) . ?
C2 H2 1.1000 . ?
B4 B9 1.786(8) . ?
B4 B5 1.800(8) . ?
B4 B8 1.829(8) . ?
B4 H4 1.1000 . ?
B5 B6 1.755(9) . ?
B5 B10 1.757(9) . ?
B5 B9 1.768(9) . ?
B5 H5 1.1000 . ?
B6 B11 1.748(11) . ?
B6 B10 1.761(10) . ?
B6 H6 1.1000 . ?
B7 B12 1.768(8) . ?
B7 B11 1.791(9) . ?
B7 B8 1.809(8) . ?
B7 H7 1.1000 . ?
B8 B9 1.816(8) . ?
B8 B12 1.817(9) . ?
B9 B10 1.770(10) . ?
B9 B12 1.797(8) . ?
B9 H9 1.1000 . ?
B10 B11 1.764(9) . ?
B10 B12 1.772(10) . ?
B10 H10 1.1000 . ?
B11 B12 1.758(10) . ?
B11 H11 1.1000 . ?
B12 H12 1.1000 . ?
C1' C2' 1.642(7) . ?
C1' B5' 1.735(8) . ?
C1' B4' 1.740(8) . ?
C1' B6' 1.741(8) . ?
C1' H1' 1.1000 . ?
C2' B7' 1.659(7) . ?
C2' B11' 1.681(8) . ?
C2' B6' 1.714(7) . ?
C2' H2' 1.1000 . ?
B4' B9' 1.796(8) . ?
B4' B5' 1.807(8) . ?
B4' B8' 1.818(7) . ?
B4' H4' 1.1000 . ?
B5' B6' 1.767(9) . ?
B5' B10' 1.768(9) . ?
B5' B9' 1.769(8) . ?
B5' H5' 1.1000 . ?
B6' B11' 1.764(9) . ?
B6' B10' 1.772(9) . ?
B6' H6' 1.1000 . ?
B7' B12' 1.734(9) . ?
B7' B11' 1.746(8) . ?
B7' B8' 1.764(8) . ?
B7' H7' 1.1000 . ?
B8' B9' 1.790(8) . ?
B8' B12' 1.793(9) . ?
B8' H8' 1.1000 . ?
B9' B10' 1.773(10) . ?
B9' B12' 1.785(9) . ?
B9' H9' 1.1000 . ?
B10' B12' 1.767(9) . ?
B10' B11' 1.776(10) . ?
B10' H10' 1.1000 . ?
B11' B12' 1.747(10) . ?
B11' H11' 1.1000 . ?
B12' H12' 1.1000 . ?
C13 C14 1.471(8) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.485(10) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.376(12) . ?
C17 H17 0.9300 . ?
C18 C19 1.403(14) . ?
C18 H18 0.9300 . ?
C19 C20 1.347(13) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
