#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:35:19 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179852 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/48/7014811.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_7014811
loop_
_publ_author_name
'Chmel, Nikola Paul'
'Allan, Laura E. N.'
'Becker, Jan M.'
'Clarkson, Guy J.'
'Turner, Scott S.'
'Scott, Peter'
_publ_section_title
;
 TTF salts of optically pure cobalt pyridine amidates; detection of
 soluble assemblies with stoichiometry corresponding to the solid
 state.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1722
_journal_page_last               1731
_journal_paper_doi               10.1039/c0dt01184c
_journal_volume                  40
_journal_year                    2011
_chemical_absolute_configuration rmad
_chemical_formula_sum            'C30 H48 Co K N6 O11'
_chemical_formula_weight         766.77
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 106.5681(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.5953(2)
_cell_length_b                   16.0147(2)
_cell_length_c                   11.11937(18)
_cell_measurement_reflns_used    12350
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.34
_cell_measurement_theta_min      3.13
_cell_volume                     1808.41(5)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 10.2833
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_av_sigmaI/netI    0.0386
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17987
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         29.41
_diffrn_reflns_theta_min         3.14
_diffrn_standards_decay_%        nil
_exptl_absorpt_coefficient_mu    0.654
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSPACK(CrysAlis, Oxford Diffraction)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.943
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details
'Flack H D (1983), Acta Cryst. A39, 876-881, Friedel pairs'
_refine_ls_abs_structure_Flack   0.009(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     465
_refine_ls_number_reflns         8485
_refine_ls_number_restraints     460
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0336
_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)+(0.0507P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0793
_refine_ls_wR_factor_ref         0.0803
_reflns_number_gt                7654
_reflns_number_total             8485
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT01184C.TXT
_cod_data_source_block           nc7
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               7014811
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
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 0.24342(3) 0.959396(18) 0.49411(2) 0.00693(7) Uani 1 1 d U . .
C1 C 0.6006(3) 0.86885(16) 1.0492(2) 0.0209(5) Uani 1 1 d U . .
H1A H 0.6013 0.8146 1.0902 0.031 Uiso 1 1 calc R . .
H1B H 0.5564 0.9101 1.0882 0.031 Uiso 1 1 calc R . .
H1C H 0.6913 0.8868 1.0585 0.031 Uiso 1 1 calc R . .
O1 O 0.53218(18) 0.86161(10) 0.91978(15) 0.0185(3) Uani 1 1 d U . .
C2 C 0.5279(3) 0.93946(14) 0.8545(2) 0.0151(3) Uani 1 1 d U . .
H2A H 0.6162 0.9655 0.8754 0.018 Uiso 1 1 calc R . .
H2B H 0.4658 0.9788 0.8764 0.018 Uiso 1 1 calc R . .
C3 C 0.4805(2) 0.91600(13) 0.7150(2) 0.0126(3) Uani 1 1 d U . .
H3A H 0.4211 0.8667 0.7090 0.015 Uiso 1 1 calc R . .
C4 C 0.5954(3) 0.88652(16) 0.6691(2) 0.0187(5) Uani 1 1 d U . .
H4A H 0.5633 0.8719 0.5800 0.028 Uiso 1 1 calc R . .
H4B H 0.6360 0.8374 0.7174 0.028 Uiso 1 1 calc R . .
H4C H 0.6608 0.9313 0.6804 0.028 Uiso 1 1 calc R . .
N1 N 0.40162(19) 0.98086(11) 0.63333(17) 0.0105(3) Uani 1 1 d U . .
C5 C 0.4394(2) 1.06048(14) 0.6500(2) 0.0117(3) Uani 1 1 d U . .
O2 O 0.54075(17) 1.09016(10) 0.72651(15) 0.0161(3) Uani 1 1 d U . .
C6 C 0.3422(2) 1.11715(13) 0.5637(2) 0.0106(3) Uani 1 1 d U . .
N2 N 0.24311(18) 1.07512(13) 0.48507(16) 0.0100(3) Uani 1 1 d U . .
C7 C 0.3434(2) 1.20408(13) 0.5603(2) 0.0127(3) Uani 1 1 d U . .
H7A H 0.4121 1.2349 0.6163 0.015 Uiso 1 1 calc R . .
C8 C 0.2410(2) 1.24468(15) 0.4723(2) 0.0135(3) Uani 1 1 d U . .
H8A H 0.2400 1.3039 0.4682 0.016 Uiso 1 1 calc R . .
C9 C 0.1405(2) 1.19939(14) 0.3908(2) 0.0128(3) Uani 1 1 d U . .
H9A H 0.0713 1.2268 0.3303 0.015 Uiso 1 1 calc R . .
C10 C 0.1441(2) 1.11340(13) 0.4001(2) 0.0110(3) Uani 1 1 d U . .
C11 C 0.0470(2) 1.05219(13) 0.3227(2) 0.0106(3) Uani 1 1 d U . .
O3 O -0.05369(16) 1.07849(10) 0.24085(15) 0.0153(3) Uani 1 1 d U . .
N3 N 0.08456(18) 0.97371(11) 0.35249(16) 0.0103(3) Uani 1 1 d U . .
C12 C 0.0043(2) 0.90496(14) 0.2815(2) 0.0127(3) Uani 1 1 d U . .
H12A H 0.0575 0.8529 0.3062 0.015 Uiso 1 1 calc R . .
C13 C -0.1210(2) 0.89233(15) 0.3194(2) 0.0168(4) Uani 1 1 d U . .
H13A H -0.0990 0.8864 0.4108 0.025 Uiso 1 1 calc R . .
H13B H -0.1660 0.8418 0.2792 0.025 Uiso 1 1 calc R . .
H13C H -0.1789 0.9407 0.2928 0.025 Uiso 1 1 calc R . .
C14 C -0.0198(3) 0.91456(14) 0.1394(2) 0.0161(3) Uani 1 1 d U . .
H14A H -0.0928 0.9542 0.1046 0.019 Uiso 1 1 calc R . .
H14B H 0.0604 0.9359 0.1208 0.019 Uiso 1 1 calc R . .
O4 O -0.05246(19) 0.83431(10) 0.08623(16) 0.0199(3) Uani 1 1 d U . .
C15 C -0.0728(3) 0.83525(17) -0.0456(2) 0.0265(5) Uani 1 1 d U . .
H15A H -0.0951 0.7789 -0.0792 0.040 Uiso 1 1 calc R . .
H15B H 0.0078 0.8541 -0.0639 0.040 Uiso 1 1 calc R . .
H15C H -0.1451 0.8734 -0.0846 0.040 Uiso 1 1 calc R . .
C16 C 0.3861(3) 1.15646(18) 0.1646(3) 0.0343(6) Uani 1 1 d U . .
H16A H 0.4322 1.1976 0.1273 0.051 Uiso 1 1 calc R . .
H16B H 0.4137 1.1627 0.2561 0.051 Uiso 1 1 calc R . .
H16C H 0.2909 1.1654 0.1327 0.051 Uiso 1 1 calc R . .
O5 O 0.41748(18) 1.07428(11) 0.13231(17) 0.0239(3) Uani 1 1 d U . .
C17 C 0.3539(3) 1.00990(16) 0.1832(2) 0.0185(3) Uani 1 1 d U . .
H17A H 0.3582 0.9567 0.1392 0.022 Uiso 1 1 calc R . .
H17B H 0.2600 1.0245 0.1690 0.022 Uiso 1 1 calc R . .
C18 C 0.4193(2) 0.99852(14) 0.3239(2) 0.0142(3) Uani 1 1 d U . .
H18A H 0.4110 1.0530 0.3649 0.017 Uiso 1 1 calc R . .
C19 C 0.5666(2) 0.97985(15) 0.3536(2) 0.0172(4) Uani 1 1 d U . .
H19A H 0.6042 0.9730 0.4444 0.026 Uiso 1 1 calc R . .
H19B H 0.6107 1.0262 0.3245 0.026 Uiso 1 1 calc R . .
H19C H 0.5794 0.9284 0.3108 0.026 Uiso 1 1 calc R . .
N4 N 0.34896(19) 0.93592(11) 0.37758(17) 0.0111(3) Uani 1 1 d U . .
C20 C 0.3592(2) 0.85527(14) 0.3505(2) 0.0112(3) Uani 1 1 d U . .
O6 O 0.41163(16) 0.82280(10) 0.27475(15) 0.0129(3) Uani 1 1 d U . .
C21 C 0.3018(2) 0.80029(13) 0.4310(2) 0.0110(3) Uani 1 1 d U . .
N5 N 0.24300(18) 0.84343(13) 0.50279(16) 0.0096(3) Uani 1 1 d U . .
C22 C 0.3087(2) 0.71372(13) 0.4398(2) 0.0138(3) Uani 1 1 d U . .
H22A H 0.3497 0.6821 0.3891 0.017 Uiso 1 1 calc R . .
C23 C 0.2541(2) 0.67477(15) 0.5250(2) 0.0151(3) Uani 1 1 d U . .
H23A H 0.2591 0.6157 0.5334 0.018 Uiso 1 1 calc R . .
C24 C 0.1921(2) 0.72097(13) 0.5983(2) 0.0135(3) Uani 1 1 d U . .
H24A H 0.1542 0.6946 0.6562 0.016 Uiso 1 1 calc R . .
C25 C 0.1880(2) 0.80729(13) 0.5829(2) 0.0108(3) Uani 1 1 d U . .
C26 C 0.1265(2) 0.86876(13) 0.6509(2) 0.0106(3) Uani 1 1 d U . .
O7 O 0.07249(16) 0.84355(9) 0.73074(15) 0.0132(3) Uani 1 1 d U . .
N6 N 0.13897(19) 0.94688(11) 0.61435(16) 0.0110(3) Uani 1 1 d U . .
C27 C 0.0814(2) 1.01469(14) 0.6713(2) 0.0138(3) Uani 1 1 d U . .
H27A H 0.0970 1.0681 0.6312 0.017 Uiso 1 1 calc R . .
C28 C -0.0673(3) 1.00584(16) 0.6483(2) 0.0217(5) Uani 1 1 d U . .
H28A H -0.1103 1.0017 0.5579 0.033 Uiso 1 1 calc R . .
H28B H -0.1011 1.0548 0.6821 0.033 Uiso 1 1 calc R . .
H28C H -0.0859 0.9553 0.6901 0.033 Uiso 1 1 calc R . .
C29 C 0.1529(3) 1.02177(15) 0.8127(2) 0.0179(3) Uani 1 1 d U A .
H29A H 0.1252 0.9751 0.8577 0.021 Uiso 1 1 calc R . .
H29B H 0.2490 1.0170 0.8258 0.021 Uiso 1 1 calc R . .
O8 O 0.12508(18) 1.09871(11) 0.86343(16) 0.0200(3) Uani 1 1 d U . .
C30 C 0.2129(7) 1.1638(3) 0.8471(5) 0.0228(6) Uani 0.701(12) 1 d PU A 1
H30A H 0.1918 1.2159 0.8832 0.034 Uiso 0.701(12) 1 calc PR A 1
H30B H 0.2025 1.1717 0.7574 0.034 Uiso 0.701(12) 1 calc PR A 1
H30C H 0.3040 1.1478 0.8895 0.034 Uiso 0.701(12) 1 calc PR A 1
C30A C 0.1621(15) 1.1741(6) 0.8143(11) 0.0228(9) Uiso 0.299(12) 1 d PU A 2
H30D H 0.0845 1.1991 0.7552 0.034 Uiso 0.299(12) 1 calc PR A 2
H30E H 0.2284 1.1618 0.7707 0.034 Uiso 0.299(12) 1 calc PR A 2
H30F H 0.1990 1.2132 0.8831 0.034 Uiso 0.299(12) 1 calc PR A 2
K1 K 0.69243(5) 1.19244(3) 0.89382(4) 0.01734(12) Uani 1 1 d U . .
O9 O 0.6738(2) 1.09528(14) 1.08650(18) 0.0333(4) Uani 1 1 d DU . .
H9B H 0.598(3) 1.087(2) 1.111(3) 0.050 Uiso 1 1 d D . .
H9C H 0.753(2) 1.080(2) 1.138(3) 0.050 Uiso 1 1 d D . .
O10 O 0.9303(2) 1.12689(15) 0.9857(2) 0.0355(5) Uani 1 1 d U . .
H10A H 1.004(4) 1.113(2) 0.954(3) 0.053 Uiso 1 1 d . . .
H10B H 0.944(3) 1.109(2) 1.081(3) 0.053 Uiso 1 1 d . . .
O11 O 0.7189(2) 1.32111(14) 1.0486(2) 0.0341(5) Uani 1 1 d DU . .
H11A H 0.634(4) 1.333(2) 1.069(3) 0.051 Uiso 1 1 d . . .
H11B H 0.787(3) 1.325(2) 1.125(2) 0.051 Uiso 1 1 d 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'
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
N2 Co1 N5 179.76(9) . . ?
N2 Co1 N1 81.70(8) . . ?
N5 Co1 N1 98.53(8) . . ?
N2 Co1 N3 81.49(8) . . ?
N5 Co1 N3 98.28(8) . . ?
N1 Co1 N3 163.19(7) . . ?
N2 Co1 N6 98.36(7) . . ?
N5 Co1 N6 81.57(7) . . ?
N1 Co1 N6 90.07(8) . . ?
N3 Co1 N6 92.13(8) . . ?
N2 Co1 N4 98.47(7) . . ?
N5 Co1 N4 81.61(7) . . ?
N1 Co1 N4 92.00(8) . . ?
N3 Co1 N4 90.71(8) . . ?
N6 Co1 N4 163.17(7) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C1 O1 C2 112.00(18) . . ?
O1 C2 C3 104.61(17) . . ?
O1 C2 H2A 110.8 . . ?
C3 C2 H2A 110.8 . . ?
O1 C2 H2B 110.8 . . ?
C3 C2 H2B 110.8 . . ?
H2A C2 H2B 108.9 . . ?
N1 C3 C4 112.27(18) . . ?
N1 C3 C2 114.54(17) . . ?
C4 C3 C2 110.6(2) . . ?
N1 C3 H3A 106.3 . . ?
C4 C3 H3A 106.3 . . ?
C2 C3 H3A 106.3 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C5 N1 C3 119.57(19) . . ?
C5 N1 Co1 115.63(15) . . ?
C3 N1 Co1 124.77(14) . . ?
O2 C5 N1 128.3(2) . . ?
O2 C5 C6 120.20(19) . . ?
N1 C5 C6 111.5(2) . . ?
C5 O2 K1 159.81(15) . . ?
N2 C6 C7 119.7(2) . . ?
N2 C6 C5 112.43(19) . . ?
C7 C6 C5 127.8(2) . . ?
C6 N2 C10 122.6(2) . . ?
C6 N2 Co1 118.50(16) . . ?
C10 N2 Co1 118.87(16) . . ?
C6 C7 C8 118.2(2) . . ?
C6 C7 H7A 120.9 . . ?
C8 C7 H7A 120.9 . . ?
C9 C8 C7 120.8(2) . . ?
C9 C8 H8A 119.6 . . ?
C7 C8 H8A 119.6 . . ?
C10 C9 C8 118.2(2) . . ?
C10 C9 H9A 120.9 . . ?
C8 C9 H9A 120.9 . . ?
N2 C10 C9 120.5(2) . . ?
N2 C10 C11 112.03(19) . . ?
C9 C10 C11 127.5(2) . . ?
O3 C11 N3 128.8(2) . . ?
O3 C11 C10 119.72(19) . . ?
N3 C11 C10 111.5(2) . . ?
C11 N3 C12 119.07(19) . . ?
C11 N3 Co1 115.90(15) . . ?
C12 N3 Co1 125.01(14) . . ?
N3 C12 C13 111.52(18) . . ?
N3 C12 C14 112.20(18) . . ?
C13 C12 C14 113.4(2) . . ?
N3 C12 H12A 106.4 . . ?
C13 C12 H12A 106.4 . . ?
C14 C12 H12A 106.4 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O4 C14 C12 106.73(18) . . ?
O4 C14 H14A 110.4 . . ?
C12 C14 H14A 110.4 . . ?
O4 C14 H14B 110.4 . . ?
C12 C14 H14B 110.4 . . ?
H14A C14 H14B 108.6 . . ?
C14 O4 C15 111.62(18) . . ?
O4 C15 H15A 109.5 . . ?
O4 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O4 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O5 C16 H16A 109.5 . . ?
O5 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O5 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C16 O5 C17 113.2(2) . . ?
O5 C17 C18 111.3(2) . . ?
O5 C17 H17A 109.4 . . ?
C18 C17 H17A 109.4 . . ?
O5 C17 H17B 109.4 . . ?
C18 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
N4 C18 C19 112.50(19) . . ?
N4 C18 C17 111.2(2) . . ?
C19 C18 C17 112.31(19) . . ?
N4 C18 H18A 106.8 . . ?
C19 C18 H18A 106.8 . . ?
C17 C18 H18A 106.8 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C20 N4 C18 118.91(18) . . ?
C20 N4 Co1 115.40(15) . . ?
C18 N4 Co1 125.65(14) . . ?
O6 C20 N4 129.4(2) . . ?
O6 C20 C21 119.48(19) . . ?
N4 C20 C21 111.07(18) . . ?
C20 O6 K1 126.45(15) . 2_646 ?
N5 C21 C22 119.8(2) . . ?
N5 C21 C20 112.93(19) . . ?
C22 C21 C20 127.2(2) . . ?
C25 N5 C21 122.9(2) . . ?
C25 N5 Co1 118.55(15) . . ?
C21 N5 Co1 118.48(15) . . ?
C21 C22 C23 118.1(2) . . ?
C21 C22 H22A 120.9 . . ?
C23 C22 H22A 120.9 . . ?
C22 C23 C24 121.1(2) . . ?
C22 C23 H23A 119.5 . . ?
C24 C23 H23A 119.5 . . ?
C25 C24 C23 117.2(2) . . ?
C25 C24 H24A 121.4 . . ?
C23 C24 H24A 121.4 . . ?
N5 C25 C24 120.7(2) . . ?
N5 C25 C26 112.91(18) . . ?
C24 C25 C26 126.4(2) . . ?
O7 C26 N6 128.6(2) . . ?
O7 C26 C25 119.88(19) . . ?
N6 C26 C25 111.53(18) . . ?
C26 N6 C27 118.09(18) . . ?
C26 N6 Co1 115.17(14) . . ?
C27 N6 Co1 126.64(14) . . ?
N6 C27 C28 113.10(19) . . ?
N6 C27 C29 110.46(19) . . ?
C28 C27 C29 111.1(2) . . ?
N6 C27 H27A 107.3 . . ?
C28 C27 H27A 107.3 . . ?
C29 C27 H27A 107.3 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O8 C29 C27 111.82(19) . . ?
O8 C29 H29A 109.3 . . ?
C27 C29 H29A 109.3 . . ?
O8 C29 H29B 109.3 . . ?
C27 C29 H29B 109.3 . . ?
H29A C29 H29B 107.9 . . ?
C29 O8 C30A 118.1(4) . . ?
C29 O8 C30 111.2(2) . . ?
C30A O8 C30 23.4(5) . . ?
O8 C30 H30A 109.5 . . ?
O8 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
O8 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O8 C30A H30D 109.5 . . ?
O8 C30A H30E 109.5 . . ?
H30D C30A H30E 109.5 . . ?
O8 C30A H30F 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
O11 K1 O2 150.23(7) . . ?
O11 K1 O10 98.32(7) . . ?
O2 K1 O10 110.21(7) . . ?
O11 K1 O9 87.19(7) . . ?
O2 K1 O9 91.95(6) . . ?
O10 K1 O9 75.08(7) . . ?
O11 K1 O6 78.71(6) . 2_656 ?
O2 K1 O6 86.96(5) . 2_656 ?
O10 K1 O6 134.41(6) . 2_656 ?
O9 K1 O6 148.55(6) . 2_656 ?
K1 O9 H9B 125(2) . . ?
K1 O9 H9C 113(2) . . ?
H9B O9 H9C 121(3) . . ?
K1 O10 H10A 137(2) . . ?
K1 O10 H10B 109.5(19) . . ?
H10A O10 H10B 114(3) . . ?
K1 O11 H11A 111(2) . . ?
K1 O11 H11B 123(2) . . ?
H11A O11 H11B 107(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
Co1 N2 1.856(2) . ?
Co1 N5 1.860(2) . ?
Co1 N1 1.961(2) . ?
Co1 N3 1.9631(19) . ?
Co1 N6 1.9740(17) . ?
Co1 N4 1.9741(18) . ?
C1 O1 1.419(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
O1 C2 1.437(3) . ?
C2 C3 1.534(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 N1 1.473(3) . ?
C3 C4 1.523(3) . ?
C3 H3A 1.0000 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
N1 C5 1.333(3) . ?
C5 O2 1.258(3) . ?
C5 C6 1.497(3) . ?
O2 K1 2.6498(17) . ?
C6 N2 1.340(3) . ?
C6 C7 1.393(3) . ?
N2 C10 1.343(3) . ?
C7 C8 1.398(3) . ?
C7 H7A 0.9500 . ?
C8 C9 1.389(3) . ?
C8 H8A 0.9500 . ?
C9 C10 1.381(3) . ?
C9 H9A 0.9500 . ?
C10 C11 1.501(3) . ?
C11 O3 1.261(3) . ?
C11 N3 1.331(3) . ?
N3 C12 1.475(3) . ?
C12 C13 1.517(3) . ?
C12 C14 1.535(3) . ?
C12 H12A 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 O4 1.416(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
O4 C15 1.419(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 O5 1.428(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
O5 C17 1.433(3) . ?
C17 C18 1.531(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 N4 1.473(3) . ?
C18 C19 1.530(3) . ?
C18 H18A 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
N4 C20 1.338(3) . ?
C20 O6 1.247(3) . ?
C20 C21 1.502(3) . ?
O6 K1 2.8123(16) 2_646 ?
C21 N5 1.337(3) . ?
C21 C22 1.390(3) . ?
N5 C25 1.328(3) . ?
C22 C23 1.390(3) . ?
C22 H22A 0.9500 . ?
C23 C24 1.396(3) . ?
C23 H23A 0.9500 . ?
C24 C25 1.392(3) . ?
C24 H24A 0.9500 . ?
C25 C26 1.499(3) . ?
C26 O7 1.252(3) . ?
C26 N6 1.334(3) . ?
N6 C27 1.474(3) . ?
C27 C28 1.530(4) . ?
C27 C29 1.542(3) . ?
C27 H27A 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 O8 1.421(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
O8 C30A 1.426(10) . ?
O8 C30 1.442(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
K1 O11 2.648(2) . ?
K1 O10 2.651(2) . ?
K1 O9 2.7003(19) . ?
K1 O6 2.8123(16) 2_656 ?
O9 H9B 0.92(2) . ?
O9 H9C 0.91(2) . ?
O10 H10A 0.97(4) . ?
O10 H10B 1.07(4) . ?
O11 H11A 1.00(4) . ?
O11 H11B 0.95(2) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O9 H9B O5 0.92(2) 2.01(2) 2.922(3) 170(3) 1_556
O9 H9C O3 0.91(2) 2.04(2) 2.920(3) 164(3) 1_656
O10 H10B O3 1.07(4) 1.83(4) 2.899(3) 173(3) 1_656
O10 H10A O8 0.97(4) 1.86(4) 2.813(3) 168(3) 1_655
O11 H11A O1 1.00(4) 1.86(4) 2.856(3) 171(3) 2_657
O11 H11B O7 0.95(2) 1.88(2) 2.818(3) 175(3) 2_657
