#------------------------------------------------------------------------------
#$Date: 2016-03-22 14:00:33 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178983 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/06/4120606.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_4120606
loop_
_publ_author_name
'Tereniak, Stephen J.'
'Carlson, Rebecca K.'
'Clouston, Laura J.'
'Young, Jr, Victor G'
'Bill, Eckhard'
'Maurice, Rémi'
'Chen, Yu-Sheng'
'Kim, Hyun Jung'
'Gagliardi, Laura'
'Lu, Connie C.'
_publ_section_title
;
 Role of the metal in the bonding and properties of bimetallic complexes
 involving manganese, iron, and cobalt.
;
_journal_issue                   5
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1842
_journal_page_last               1855
_journal_paper_doi               10.1021/ja409016w
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety         'C21 H24 Co K N7'
_chemical_formula_sum            'C21 H24 Co K N7'
_chemical_formula_weight         472.50
_chemical_name_common            KCo(py3tren)
_chemical_name_systematic
; 
 ? 
;
_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                 106.123(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.955(2)
_cell_length_b                   16.210(3)
_cell_length_c                   21.245(3)
_cell_measurement_reflns_used    3591
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.36
_cell_measurement_theta_min      2.36
_cell_volume                     4286.0(12)
_computing_cell_refinement       'Bruker APEX-II'
_computing_data_collection       'Bruker APEX-II'
_computing_data_reduction        'Bruker APEX-II'
_computing_molecular_graphics    POV-Ray
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'area detector, omega scans per phi'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0764
_diffrn_reflns_av_sigmaI/netI    0.1197
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            18917
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    1.018
_exptl_absorpt_correction_T_max  0.9051
_exptl_absorpt_correction_T_min  0.7499
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1960
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.151
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.939
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         8681
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.939
_refine_ls_R_factor_all          0.1318
_refine_ls_R_factor_gt           0.0626
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0728P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1346
_refine_ls_wR_factor_ref         0.1667
_reflns_number_gt                4634
_reflns_number_total             8681
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja409016w_si_001.cif
_cod_data_source_block           13007_2m_monocobalt
_cod_original_cell_volume        4286.0(11)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4120606
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Co1 Co 0.69644(5) 0.27924(4) 0.14482(4) 0.0336(2) Uani 1 1 d .
K1 K 0.97088(9) 0.30942(8) 0.18636(6) 0.0421(3) Uani 1 1 d .
N1 N 0.5295(3) 0.2756(3) 0.1262(2) 0.0451(12) Uani 1 1 d .
C1 C 0.4865(5) 0.3333(4) 0.0714(3) 0.0575(18) Uani 1 1 d .
H1A H 0.4144 0.3524 0.0723 0.069 Uiso 1 1 calc R
H1B H 0.4789 0.3043 0.0293 0.069 Uiso 1 1 calc R
C2 C 0.5599(4) 0.4072(4) 0.0756(3) 0.0542(17) Uani 1 1 d .
H2A H 0.5405 0.4376 0.0336 0.065 Uiso 1 1 calc R
H2B H 0.5521 0.4451 0.1106 0.065 Uiso 1 1 calc R
N2 N 0.6717(3) 0.3777(3) 0.0903(2) 0.0410(11) Uani 1 1 d .
C3 C 0.7413(4) 0.4295(3) 0.0750(3) 0.0386(13) Uani 1 1 d .
C4 C 0.7195(5) 0.5117(3) 0.0523(3) 0.0443(14) Uani 1 1 d .
H4A H 0.6500 0.5345 0.0472 0.053 Uiso 1 1 calc R
C5 C 0.7981(5) 0.5584(4) 0.0378(3) 0.0509(16) Uani 1 1 d .
H5A H 0.7830 0.6135 0.0228 0.061 Uiso 1 1 calc R
C6 C 0.8995(5) 0.5258(4) 0.0448(3) 0.0499(16) Uani 1 1 d .
H6A H 0.9544 0.5564 0.0337 0.060 Uiso 1 1 calc R
C7 C 0.9162(5) 0.4471(4) 0.0686(3) 0.0459(15) Uani 1 1 d .
H7A H 0.9861 0.4248 0.0748 0.055 Uiso 1 1 calc R
N3 N 0.8432(3) 0.3986(3) 0.0839(2) 0.0422(11) Uani 1 1 d .
C8 C 0.5102(5) 0.3040(4) 0.1874(3) 0.0546(17) Uani 1 1 d .
H8A H 0.4377 0.2859 0.1885 0.065 Uiso 1 1 calc R
H8B H 0.5114 0.3650 0.1883 0.065 Uiso 1 1 calc R
C9 C 0.5914(5) 0.2720(4) 0.2473(3) 0.0508(16) Uani 1 1 d .
H9A H 0.5915 0.3072 0.2854 0.061 Uiso 1 1 calc R
H9B H 0.5719 0.2153 0.2568 0.061 Uiso 1 1 calc R
N4 N 0.6993(3) 0.2718(3) 0.2371(2) 0.0384(11) Uani 1 1 d .
C10 C 0.7834(5) 0.2571(3) 0.2908(3) 0.0418(14) Uani 1 1 d .
C11 C 0.7770(6) 0.2496(4) 0.3564(3) 0.0518(16) Uani 1 1 d .
H11A H 0.7100 0.2568 0.3658 0.062 Uiso 1 1 calc R
C12 C 0.8653(7) 0.2324(4) 0.4049(3) 0.068(2) Uani 1 1 d .
H12A H 0.8606 0.2276 0.4486 0.081 Uiso 1 1 calc R
C13 C 0.9642(6) 0.2216(4) 0.3917(3) 0.0626(19) Uani 1 1 d .
H13A H 1.0274 0.2094 0.4257 0.075 Uiso 1 1 calc R
C14 C 0.9661(5) 0.2292(4) 0.3287(3) 0.0521(16) Uani 1 1 d .
H14A H 1.0333 0.2221 0.3196 0.063 Uiso 1 1 calc R
N5 N 0.8806(4) 0.2461(3) 0.2782(2) 0.0417(11) Uani 1 1 d .
C15 C 0.5012(4) 0.1894(4) 0.1091(3) 0.0517(16) Uani 1 1 d .
H15A H 0.4242 0.1857 0.0848 0.062 Uiso 1 1 calc R
H15B H 0.5131 0.1563 0.1496 0.062 Uiso 1 1 calc R
C16 C 0.5689(4) 0.1550(4) 0.0672(3) 0.0497(15) Uani 1 1 d .
H16A H 0.5570 0.0948 0.0612 0.060 Uiso 1 1 calc R
H16B H 0.5486 0.1815 0.0235 0.060 Uiso 1 1 calc R
N6 N 0.6820(3) 0.1717(3) 0.1006(2) 0.0375(11) Uani 1 1 d .
C17 C 0.7571(4) 0.1445(3) 0.0720(2) 0.0342(12) Uani 1 1 d .
C18 C 0.7364(5) 0.1039(4) 0.0108(3) 0.0467(15) Uani 1 1 d .
H18A H 0.6647 0.0932 -0.0143 0.056 Uiso 1 1 calc R
C19 C 0.8219(5) 0.0799(3) -0.0120(3) 0.0504(16) Uani 1 1 d .
H19A H 0.8085 0.0521 -0.0528 0.060 Uiso 1 1 calc R
C20 C 0.9252(5) 0.0957(3) 0.0233(3) 0.0470(15) Uani 1 1 d .
H20A H 0.9843 0.0805 0.0075 0.056 Uiso 1 1 calc R
C21 C 0.9401(4) 0.1349(3) 0.0831(3) 0.0413(14) Uani 1 1 d .
H21A H 1.0118 0.1449 0.1085 0.050 Uiso 1 1 calc R
N7 N 0.8606(3) 0.1595(3) 0.1075(2) 0.0375(11) Uani 1 1 d .
Co2 Co 0.76921(5) -0.11418(4) 0.22097(3) 0.0328(2) Uani 1 1 d .
K2 K 0.80369(9) 0.09091(7) 0.21993(6) 0.0380(3) Uani 1 1 d .
N8 N 0.6736(3) -0.1575(3) 0.1310(2) 0.0408(11) Uani 1 1 d .
C22 C 0.7062(4) -0.1102(4) 0.0810(3) 0.0442(14) Uani 1 1 d .
H22A H 0.6699 -0.0558 0.0751 0.053 Uiso 1 1 calc R
H22B H 0.6844 -0.1399 0.0387 0.053 Uiso 1 1 calc R
C23 C 0.8286(4) -0.0977(4) 0.1017(2) 0.0416(14) Uani 1 1 d .
H23A H 0.8652 -0.1504 0.0981 0.050 Uiso 1 1 calc R
H23B H 0.8490 -0.0567 0.0728 0.050 Uiso 1 1 calc R
N9 N 0.8602(3) -0.0689(3) 0.1689(2) 0.0330(10) Uani 1 1 d .
C24 C 0.9656(4) -0.0471(3) 0.1941(3) 0.0363(13) Uani 1 1 d .
C25 C 1.0471(4) -0.0597(3) 0.1626(3) 0.0385(13) Uani 1 1 d .
H25A H 1.0297 -0.0813 0.1193 0.046 Uiso 1 1 calc R
C26 C 1.1504(4) -0.0406(3) 0.1946(3) 0.0432(14) Uani 1 1 d .
H26A H 1.2058 -0.0504 0.1741 0.052 Uiso 1 1 calc R
C27 C 1.1754(4) -0.0069(3) 0.2569(3) 0.0432(14) Uani 1 1 d .
H27A H 1.2476 0.0057 0.2800 0.052 Uiso 1 1 calc R
C28 C 1.0929(4) 0.0077(3) 0.2842(3) 0.0414(14) Uani 1 1 d .
H28A H 1.1093 0.0333 0.3261 0.050 Uiso 1 1 calc R
N10 N 0.9891(3) -0.0124(3) 0.2547(2) 0.0370(11) Uani 1 1 d .
C29 C 0.5636(4) -0.1419(4) 0.1341(3) 0.0575(18) Uani 1 1 d .
H29A H 0.5413 -0.1866 0.1593 0.069 Uiso 1 1 calc R
H29B H 0.5143 -0.1425 0.0891 0.069 Uiso 1 1 calc R
C30 C 0.5543(5) -0.0597(4) 0.1660(3) 0.0590(18) Uani 1 1 d .
H30A H 0.5551 -0.0143 0.1350 0.071 Uiso 1 1 calc R
H30B H 0.4856 -0.0571 0.1778 0.071 Uiso 1 1 calc R
N11 N 0.6440(4) -0.0505(3) 0.2245(2) 0.0481(12) Uani 1 1 d .
C31 C 0.6292(5) -0.0054(3) 0.2756(3) 0.0465(16) Uani 1 1 d .
C32 C 0.7161(5) 0.0036(3) 0.3305(3) 0.0545(17) Uani 1 1 d .
H32A H 0.7835 -0.0201 0.3313 0.065 Uiso 1 1 calc R
C33 C 0.7048(6) 0.0469(4) 0.3838(4) 0.0651(19) Uani 1 1 d .
H33A H 0.7641 0.0533 0.4215 0.078 Uiso 1 1 calc R
C34 C 0.6063(7) 0.0810(4) 0.3820(4) 0.072(2) Uani 1 1 d .
H34A H 0.5964 0.1106 0.4184 0.086 Uiso 1 1 calc R
C35 C 0.5248(6) 0.0711(4) 0.3273(4) 0.067(2) Uani 1 1 d .
H35A H 0.4570 0.0941 0.3266 0.080 Uiso 1 1 calc R
N12 N 0.5328(4) 0.0304(3) 0.2728(3) 0.0654(16) Uani 1 1 d .
C36 C 0.6999(5) -0.2462(4) 0.1307(3) 0.0473(15) Uani 1 1 d .
H36A H 0.7667 -0.2531 0.1173 0.057 Uiso 1 1 calc R
H36B H 0.6413 -0.2753 0.0985 0.057 Uiso 1 1 calc R
C37 C 0.7149(5) -0.2838(3) 0.1979(3) 0.0438(14) Uani 1 1 d .
H37A H 0.6440 -0.2922 0.2060 0.053 Uiso 1 1 calc R
H37B H 0.7503 -0.3382 0.1999 0.053 Uiso 1 1 calc R
N13 N 0.7801(3) -0.2297(3) 0.2476(2) 0.0372(11) Uani 1 1 d .
C38 C 1.1433(4) 0.2843(4) 0.0804(3) 0.0438(14) Uani 1 1 d .
H38A H 1.1077 0.3237 0.0487 0.053 Uiso 1 1 calc R
C39 C 1.1794(4) 0.2140(4) 0.0581(3) 0.0459(15) Uani 1 1 d .
H39A H 1.1708 0.2053 0.0127 0.055 Uiso 1 1 calc R
C40 C 1.2292(4) 0.1560(3) 0.1044(3) 0.0429(14) Uani 1 1 d .
H40A H 1.2534 0.1055 0.0909 0.051 Uiso 1 1 calc R
C41 C 1.2436(4) 0.1715(3) 0.1696(3) 0.0397(13) Uani 1 1 d .
H41A H 1.2782 0.1320 0.2016 0.048 Uiso 1 1 calc R
C42 C 1.2064(4) 0.2467(3) 0.1888(3) 0.0334(12) Uani 1 1 d .
N14 N 1.1541(3) 0.3017(3) 0.1428(2) 0.0354(11) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N2 Co1 N4 126.99(19) . .
N2 Co1 N6 117.71(19) . .
N4 Co1 N6 113.48(18) . .
N2 Co1 N1 85.39(18) . .
N4 Co1 N1 85.34(19) . .
N6 Co1 N1 85.88(17) . .
N2 Co1 K1 91.36(13) . .
N4 Co1 K1 91.20(13) . .
N6 Co1 K1 101.68(12) . .
N1 Co1 K1 172.43(14) . .
N2 Co1 K2 162.50(13) . .
N4 Co1 K2 66.39(13) . .
N6 Co1 K2 54.88(13) . .
N1 Co1 K2 108.46(13) . .
K1 Co1 K2 76.10(3) . .
N5 K1 N3 118.61(14) . .
N5 K1 N14 142.55(14) . .
N3 K1 N14 98.14(13) . .
N5 K1 N7 82.30(12) . .
N3 K1 N7 84.10(13) . .
N14 K1 N7 95.36(12) . .
N5 K1 N10 96.70(12) . 2_755
N3 K1 N10 80.12(13) . 2_755
N14 K1 N10 96.49(12) . 2_755
N7 K1 N10 161.44(12) . 2_755
N5 K1 C42 117.60(14) . .
N3 K1 C42 122.72(14) . .
N14 K1 C42 24.96(12) . .
N7 K1 C42 93.15(13) . .
N10 K1 C42 103.57(13) 2_755 .
N5 K1 N13 101.04(13) . 2_755
N3 K1 N13 139.62(13) . 2_755
N14 K1 N13 44.58(12) . 2_755
N7 K1 N13 109.98(12) . 2_755
N10 K1 N13 88.45(11) 2_755 2_755
C42 K1 N13 24.63(11) . 2_755
N5 K1 C7 138.94(14) . .
N3 K1 C7 23.59(13) . .
N14 K1 C7 78.48(13) . .
N7 K1 C7 98.79(14) . .
N10 K1 C7 69.79(13) 2_755 .
C42 K1 C7 103.38(14) . .
N13 K1 C7 116.53(13) 2_755 .
N5 K1 C14 23.25(14) . .
N3 K1 C14 140.38(15) . .
N14 K1 C14 121.41(15) . .
N7 K1 C14 93.68(13) . .
N10 K1 C14 92.27(13) 2_755 .
C42 K1 C14 96.89(15) . .
N13 K1 C14 78.12(14) 2_755 .
C7 K1 C14 155.48(15) . .
N5 K1 C24 77.60(13) . 2_755
N3 K1 C24 101.59(14) . 2_755
N14 K1 C24 103.28(13) . 2_755
N7 K1 C24 159.41(12) . 2_755
N10 K1 C24 23.74(11) 2_755 2_755
C42 K1 C24 100.04(14) . 2_755
N13 K1 C24 78.56(12) 2_755 2_755
C7 K1 C24 93.49(14) . 2_755
C14 K1 C24 69.22(14) . 2_755
N5 K1 C28 92.83(14) . 2_755
N3 K1 C28 61.82(13) . 2_755
N14 K1 C28 112.05(13) . 2_755
N7 K1 C28 138.09(13) . 2_755
N10 K1 C28 23.38(11) 2_755 2_755
C42 K1 C28 124.94(14) . 2_755
N13 K1 C28 111.80(12) 2_755 2_755
C7 K1 C28 59.18(14) . 2_755
C14 K1 C28 97.79(15) . 2_755
C24 K1 C28 40.09(13) 2_755 2_755
N5 K1 Co1 61.01(10) . .
N3 K1 Co1 61.43(10) . .
N14 K1 Co1 145.33(10) . .
N7 K1 Co1 57.18(8) . .
N10 K1 Co1 106.09(8) 2_755 .
C42 K1 Co1 150.25(11) . .
N13 K1 Co1 157.55(9) 2_755 .
C7 K1 Co1 84.98(10) . .
C14 K1 Co1 84.19(11) . .
C24 K1 Co1 107.99(9) 2_755 .
C28 K1 Co1 84.03(9) 2_755 .
C15 N1 C8 115.3(5) . .
C15 N1 C1 113.3(5) . .
C8 N1 C1 112.4(5) . .
C15 N1 Co1 104.4(3) . .
C8 N1 Co1 104.2(3) . .
C1 N1 Co1 106.0(3) . .
N1 C1 C2 111.1(5) . .
N1 C1 H1A 109.4 . .
C2 C1 H1A 109.4 . .
N1 C1 H1B 109.4 . .
C2 C1 H1B 109.4 . .
H1A C1 H1B 108.0 . .
N2 C2 C1 108.6(5) . .
N2 C2 H2A 110.0 . .
C1 C2 H2A 110.0 . .
N2 C2 H2B 110.0 . .
C1 C2 H2B 110.0 . .
H2A C2 H2B 108.3 . .
C3 N2 C2 115.7(5) . .
C3 N2 Co1 130.5(4) . .
C2 N2 Co1 112.5(3) . .
N2 C3 N3 115.1(5) . .
N2 C3 C4 126.1(5) . .
N3 C3 C4 118.8(5) . .
C5 C4 C3 120.3(5) . .
C5 C4 H4A 119.9 . .
C3 C4 H4A 119.9 . .
C4 C5 C6 120.4(5) . .
C4 C5 H5A 119.8 . .
C6 C5 H5A 119.8 . .
C7 C6 C5 116.4(5) . .
C7 C6 H6A 121.8 . .
C5 C6 H6A 121.8 . .
N3 C7 C6 126.1(5) . .
N3 C7 K1 55.4(3) . .
C6 C7 K1 153.5(4) . .
N3 C7 H7A 117.0 . .
C6 C7 H7A 117.0 . .
K1 C7 H7A 68.9 . .
C7 N3 C3 117.9(5) . .
C7 N3 K1 101.0(4) . .
C3 N3 K1 130.1(3) . .
N1 C8 C9 113.1(4) . .
N1 C8 H8A 109.0 . .
C9 C8 H8A 109.0 . .
N1 C8 H8B 109.0 . .
C9 C8 H8B 109.0 . .
H8A C8 H8B 107.8 . .
N4 C9 C8 110.4(5) . .
N4 C9 H9A 109.6 . .
C8 C9 H9A 109.6 . .
N4 C9 H9B 109.6 . .
C8 C9 H9B 109.6 . .
H9A C9 H9B 108.1 . .
C10 N4 C9 116.7(5) . .
C10 N4 Co1 129.7(4) . .
C9 N4 Co1 113.1(4) . .
C10 N4 K2 71.2(3) . .
C9 N4 K2 117.0(3) . .
Co1 N4 K2 80.64(13) . .
N4 C10 N5 115.1(5) . .
N4 C10 C11 125.7(6) . .
N5 C10 C11 119.2(6) . .
N4 C10 K2 84.4(3) . .
N5 C10 K2 65.8(3) . .
C11 C10 K2 115.6(4) . .
C12 C11 C10 120.1(6) . .
C12 C11 H11A 120.0 . .
C10 C11 H11A 120.0 . .
C11 C12 C13 120.5(6) . .
C11 C12 H12A 119.8 . .
C13 C12 H12A 119.8 . .
C14 C13 C12 117.2(6) . .
C14 C13 H13A 121.4 . .
C12 C13 H13A 121.4 . .
N5 C14 C13 125.0(6) . .
N5 C14 K1 53.7(3) . .
C13 C14 K1 162.1(5) . .
N5 C14 K2 52.1(3) . .
C13 C14 K2 115.1(4) . .
K1 C14 K2 78.88(13) . .
N5 C14 H14A 117.5 . .
C13 C14 H14A 117.5 . .
K1 C14 H14A 67.1 . .
K2 C14 H14A 101.8 . .
C14 N5 C10 118.0(5) . .
C14 N5 K1 103.0(4) . .
C10 N5 K1 133.6(4) . .
C14 N5 K2 106.2(3) . .
C10 N5 K2 88.3(3) . .
K1 N5 K2 100.84(14) . .
N1 C15 C16 110.6(5) . .
N1 C15 H15A 109.5 . .
C16 C15 H15A 109.5 . .
N1 C15 H15B 109.5 . .
C16 C15 H15B 109.5 . .
H15A C15 H15B 108.1 . .
N6 C16 C15 108.1(5) . .
N6 C16 H16A 110.1 . .
C15 C16 H16A 110.1 . .
N6 C16 H16B 110.1 . .
C15 C16 H16B 110.1 . .
H16A C16 H16B 108.4 . .
C17 N6 C16 118.0(5) . .
C17 N6 Co1 121.2(3) . .
C16 N6 Co1 110.2(3) . .
C17 N6 K2 87.7(3) . .
C16 N6 K2 124.6(3) . .
Co1 N6 K2 91.48(16) . .
N6 C17 N7 114.3(5) . .
N6 C17 C18 125.9(5) . .
N7 C17 C18 119.8(5) . .
N6 C17 K2 66.8(3) . .
N7 C17 K2 67.2(3) . .
C18 C17 K2 136.3(4) . .
C19 C18 C17 119.1(6) . .
C19 C18 H18A 120.4 . .
C17 C18 H18A 120.4 . .
C20 C19 C18 120.9(6) . .
C20 C19 H19A 119.5 . .
C18 C19 H19A 119.5 . .
C19 C20 C21 117.2(5) . .
C19 C20 H20A 121.4 . .
C21 C20 H20A 121.4 . .
N7 C21 C20 124.5(5) . .
N7 C21 K1 59.1(3) . .
C20 C21 K1 154.1(4) . .
N7 C21 H21A 117.8 . .
C20 C21 H21A 117.8 . .
K1 C21 H21A 65.5 . .
C21 N7 C17 118.5(5) . .
C21 N7 K2 127.0(3) . .
C17 N7 K2 87.2(3) . .
C21 N7 K1 99.0(3) . .
C17 N7 K1 132.8(3) . .
K2 N7 K1 92.29(12) . .
N11 Co2 N13 119.55(19) . .
N11 Co2 N9 117.44(18) . .
N13 Co2 N9 120.97(17) . .
N11 Co2 N8 85.68(19) . .
N13 Co2 N8 85.37(18) . .
N9 Co2 N8 84.68(17) . .
N11 Co2 K2 65.66(14) . .
N13 Co2 K2 162.61(13) . .
N9 Co2 K2 61.67(12) . .
N8 Co2 K2 111.94(13) . .
N11 Co2 K1 145.37(15) . 2_745
N13 Co2 K1 62.05(12) . 2_745
N9 Co2 K1 79.70(12) . 2_745
N8 Co2 K1 127.52(13) . 2_745
K2 Co2 K1 103.74(3) . 2_745
N10 K2 N5 103.76(13) . .
N10 K2 N6 134.89(12) . .
N5 K2 N6 91.16(13) . .
N10 K2 N7 92.87(12) . .
N5 K2 N7 83.19(13) . .
N6 K2 N7 46.32(12) . .
N10 K2 N9 46.26(12) . .
N5 K2 N9 146.33(13) . .
N6 K2 N9 101.74(12) . .
N7 K2 N9 83.67(12) . .
N10 K2 N11 94.53(12) . .
N5 K2 N11 142.26(13) . .
N6 K2 N11 98.96(13) . .
N7 K2 N11 129.08(13) . .
N9 K2 N11 66.61(12) . .
N10 K2 C10 123.90(15) . .
N5 K2 C10 25.91(13) . .
N6 K2 C10 86.21(14) . .
N7 K2 C10 98.04(13) . .
N9 K2 C10 170.15(15) . .
N11 K2 C10 118.28(14) . .
N10 K2 C17 109.51(13) . .
N5 K2 C17 97.81(13) . .
N6 K2 C17 25.45(12) . .
N7 K2 C17 25.61(12) . .
N9 K2 C17 82.82(12) . .
N11 K2 C17 106.85(14) . .
C10 K2 C17 102.93(14) . .
N10 K2 C32 89.73(14) . .
N5 K2 C32 102.89(15) . .
N6 K2 C32 128.50(15) . .
N7 K2 C32 172.63(16) . .
N9 K2 C32 93.20(13) . .
N11 K2 C32 43.74(15) . .
C10 K2 C32 86.18(15) . .
C17 K2 C32 147.43(16) . .
N10 K2 C24 24.96(12) . .
N5 K2 C24 121.39(14) . .
N6 K2 C24 112.77(13) . .
N7 K2 C24 78.48(12) . .
N9 K2 C24 25.13(12) . .
N11 K2 C24 87.92(13) . .
C10 K2 C24 145.67(16) . .
C17 K2 C24 88.58(13) . .
C32 K2 C24 101.43(14) . .
N10 K2 C31 104.23(13) . .
N5 K2 C31 117.54(15) . .
N6 K2 C31 105.84(14) . .
N7 K2 C31 148.00(15) . .
N9 K2 C31 88.88(13) . .
N11 K2 C31 24.77(13) . .
C10 K2 C31 94.55(15) . .
C17 K2 C31 122.59(16) . .
C32 K2 C31 24.85(15) . .
C24 K2 C31 106.37(13) . .
N10 K2 N4 146.81(13) . .
N5 K2 N4 43.30(12) . .
N6 K2 N4 63.54(12) . .
N7 K2 N4 87.48(12) . .
N9 K2 N4 164.96(12) . .
N11 K2 N4 110.85(12) . .
C10 K2 N4 24.31(13) . .
C17 K2 N4 83.94(13) . .
C32 K2 N4 94.12(13) . .
C24 K2 N4 161.10(12) . .
C31 K2 N4 92.26(12) . .
C22 N8 C29 114.9(4) . .
C22 N8 C36 113.1(4) . .
C29 N8 C36 113.4(5) . .
C22 N8 Co2 105.6(3) . .
C29 N8 Co2 103.8(3) . .
C36 N8 Co2 104.6(3) . .
N8 C22 C23 110.1(4) . .
N8 C22 H22A 109.6 . .
C23 C22 H22A 109.6 . .
N8 C22 H22B 109.6 . .
C23 C22 H22B 109.6 . .
H22A C22 H22B 108.1 . .
N9 C23 C22 108.1(4) . .
N9 C23 H23A 110.1 . .
C22 C23 H23A 110.1 . .
N9 C23 H23B 110.1 . .
C22 C23 H23B 110.1 . .
H23A C23 H23B 108.4 . .
C24 N9 C23 116.6(4) . .
C24 N9 Co2 124.4(3) . .
C23 N9 Co2 112.6(3) . .
C24 N9 K2 87.3(3) . .
C23 N9 K2 127.5(3) . .
Co2 N9 K2 82.73(13) . .
N10 C24 N9 114.5(4) . .
N10 C24 C25 120.6(5) . .
N9 C24 C25 124.9(5) . .
N10 C24 K2 62.4(3) . .
N9 C24 K2 67.6(3) . .
C25 C24 K2 142.1(4) . .
N10 C24 K1 68.2(3) . 2_745
N9 C24 K1 97.2(3) . 2_745
C25 C24 K1 101.5(3) . 2_745
K2 C24 K1 112.69(15) . 2_745
C26 C25 C24 119.4(5) . .
C26 C25 H25A 120.3 . .
C24 C25 H25A 120.3 . .
C25 C26 C27 120.3(5) . .
C25 C26 H26A 119.8 . .
C27 C26 H26A 119.8 . .
C28 C27 C26 118.1(5) . .
C28 C27 H27A 121.0 . .
C26 C27 H27A 121.0 . .
N10 C28 C27 123.4(5) . .
N10 C28 K1 66.4(3) . 2_745
C27 C28 K1 99.9(4) . 2_745
N10 C28 H28A 118.3 . .
C27 C28 H28A 118.3 . .
K1 C28 H28A 104.0 2_745 .
C28 N10 C24 118.1(4) . .
C28 N10 K2 129.3(3) . .
C24 N10 K2 92.7(3) . .
C28 N10 K1 90.2(3) . 2_745
C24 N10 K1 88.0(3) . 2_745
K2 N10 K1 132.75(15) . 2_745
N8 C29 C30 111.7(5) . .
N8 C29 H29A 109.3 . .
C30 C29 H29A 109.3 . .
N8 C29 H29B 109.3 . .
C30 C29 H29B 109.3 . .
H29A C29 H29B 107.9 . .
N11 C30 C29 109.2(5) . .
N11 C30 H30A 109.8 . .
C29 C30 H30A 109.8 . .
N11 C30 H30B 109.8 . .
C29 C30 H30B 109.8 . .
H30A C30 H30B 108.3 . .
C31 N11 C30 118.7(5) . .
C31 N11 Co2 128.2(4) . .
C30 N11 Co2 112.9(4) . .
C31 N11 K2 82.6(3) . .
C30 N11 K2 115.4(4) . .
Co2 N11 K2 79.63(15) . .
N12 C31 N11 121.4(6) . .
N12 C31 C32 120.8(6) . .
N11 C31 C32 117.8(5) . .
N12 C31 K2 120.2(4) . .
N11 C31 K2 72.6(3) . .
C32 C31 K2 76.7(3) . .
C33 C32 C31 120.0(6) . .
C33 C32 K2 121.2(4) . .
C31 C32 K2 78.5(4) . .
C33 C32 H32A 120.0 . .
C31 C32 H32A 120.0 . .
K2 C32 H32A 71.4 . .
C32 C33 C34 119.3(7) . .
C32 C33 H33A 120.3 . .
C34 C33 H33A 120.3 . .
C35 C34 C33 118.4(7) . .
C35 C34 H34A 120.8 . .
C33 C34 H34A 120.8 . .
C34 C35 N12 124.4(6) . .
C34 C35 H35A 117.8 . .
N12 C35 H35A 117.8 . .
C35 N12 C31 117.0(6) . .
N8 C36 C37 110.9(5) . .
N8 C36 H36A 109.5 . .
C37 C36 H36A 109.5 . .
N8 C36 H36B 109.5 . .
C37 C36 H36B 109.5 . .
H36A C36 H36B 108.0 . .
N13 C37 C36 109.8(4) . .
N13 C37 H37A 109.7 . .
C36 C37 H37A 109.7 . .
N13 C37 H37B 109.7 . .
C36 C37 H37B 109.7 . .
H37A C37 H37B 108.2 . .
C42 N13 C37 116.1(4) 2_745 .
C42 N13 Co2 122.3(4) 2_745 .
C37 N13 Co2 112.8(3) . .
C42 N13 K1 77.7(3) 2_745 2_745
C37 N13 K1 138.7(3) . 2_745
Co2 N13 K1 85.41(14) . 2_745
N14 C38 C39 125.0(6) . .
N14 C38 H38A 117.5 . .
C39 C38 H38A 117.5 . .
C38 C39 C40 117.2(5) . .
C38 C39 H39A 121.4 . .
C40 C39 H39A 121.4 . .
C41 C40 C39 120.0(5) . .
C41 C40 H40A 120.0 . .
C39 C40 H40A 120.0 . .
C40 C41 C42 119.3(6) . .
C40 C41 H41A 120.3 . .
C42 C41 H41A 120.3 . .
N14 C42 N13 115.5(5) . 2_755
N14 C42 C41 120.0(5) . .
N13 C42 C41 124.5(5) 2_755 .
N14 C42 K1 59.8(3) . .
N13 C42 K1 77.7(3) 2_755 .
C41 C42 K1 132.0(3) . .
C38 N14 C42 118.4(5) . .
C38 N14 K1 118.7(3) . .
C42 N14 K1 95.2(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N2 1.945(4) .
Co1 N4 1.955(4) .
Co1 N6 1.964(4) .
Co1 N1 2.089(4) .
Co1 K1 3.4520(14) .
Co1 K2 3.5448(14) .
K1 N5 2.737(5) .
K1 N3 2.750(5) .
K1 N14 2.780(4) .
K1 N7 3.070(5) .
K1 N10 3.133(4) 2_755
K1 C42 3.203(5) .
K1 N13 3.203(4) 2_755
K1 C7 3.280(6) .
K1 C14 3.308(6) .
K1 C24 3.372(5) 2_755
K1 C28 3.420(5) 2_755
N1 C15 1.463(7) .
N1 C8 1.465(7) .
N1 C1 1.477(7) .
C1 C2 1.516(8) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 N2 1.474(6) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
N2 C3 1.337(7) .
C3 N3 1.376(6) .
C3 C4 1.419(7) .
C4 C5 1.371(8) .
C4 H4A 0.9500 .
C5 C6 1.385(8) .
C5 H5A 0.9500 .
C6 C7 1.366(8) .
C6 H6A 0.9500 .
C7 N3 1.338(7) .
C7 H7A 0.9500 .
C8 C9 1.500(8) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 N4 1.472(6) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
N4 C10 1.361(7) .
N4 K2 3.292(4) .
C10 N5 1.369(7) .
C10 C11 1.425(7) .
C10 K2 3.132(5) .
C11 C12 1.339(9) .
C11 H11A 0.9500 .
C12 C13 1.396(10) .
C12 H12A 0.9500 .
C13 C14 1.351(8) .
C13 H13A 0.9500 .
C14 N5 1.340(7) .
C14 K2 3.478(6) .
C14 H14A 0.9500 .
N5 K2 2.858(5) .
C15 C16 1.519(8) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 N6 1.465(6) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
N6 C17 1.356(6) .
N6 K2 2.900(4) .
C17 N7 1.364(6) .
C17 C18 1.416(7) .
C17 K2 3.153(5) .
C18 C19 1.381(8) .
C18 H18A 0.9500 .
C19 C20 1.365(8) .
C19 H19A 0.9500 .
C20 C21 1.384(7) .
C20 H20A 0.9500 .
C21 N7 1.337(6) .
C21 H21A 0.9500 .
N7 K2 2.910(4) .
Co2 N11 1.942(5) .
Co2 N13 1.951(4) .
Co2 N9 1.969(4) .
Co2 N8 2.089(4) .
Co2 K2 3.3553(14) .
Co2 K1 3.6146(14) 2_745
K2 N10 2.852(4) .
K2 N9 2.977(4) .
K2 N11 3.108(5) .
K2 C32 3.207(6) .
K2 C24 3.216(5) .
K2 C31 3.229(5) .
N8 C22 1.466(6) .
N8 C29 1.466(6) .
N8 C36 1.477(7) .
C22 C23 1.536(7) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 N9 1.449(6) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
N9 C24 1.367(6) .
C24 N10 1.359(6) .
C24 C25 1.414(7) .
C24 K1 3.372(5) 2_745
C25 C26 1.358(7) .
C25 H25A 0.9500 .
C26 C27 1.385(8) .
C26 H26A 0.9500 .
C27 C28 1.372(7) .
C27 H27A 0.9500 .
C28 N10 1.357(6) .
C28 K1 3.420(5) 2_745
C28 H28A 0.9500 .
N10 K1 3.133(4) 2_745
C29 C30 1.515(9) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 N11 1.455(7) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
N11 C31 1.364(7) .
C31 N12 1.364(7) .
C31 C32 1.385(9) .
C32 C33 1.374(9) .
C32 H32A 0.9500 .
C33 C34 1.380(9) .
C33 H33A 0.9500 .
C34 C35 1.345(10) .
C34 H34A 0.9500 .
C35 N12 1.362(8) .
C35 H35A 0.9500 .
C36 C37 1.513(7) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 N13 1.451(6) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
N13 C42 1.367(6) 2_745
N13 K1 3.203(4) 2_745
C38 N14 1.323(6) .
C38 C39 1.365(7) .
C38 H38A 0.9500 .
C39 C40 1.383(8) .
C39 H39A 0.9500 .
C40 C41 1.369(7) .
C40 H40A 0.9500 .
C41 C42 1.413(7) .
C41 H41A 0.9500 .
C42 N14 1.357(6) .
C42 N13 1.366(6) 2_755
