#------------------------------------------------------------------------------
#$Date: 2022-05-06 18:31:52 +0300 (Fri, 06 May 2022) $
#$Revision: 275111 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/03/7110325.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_7110325
loop_
_publ_author_name
'Milway, Victoria A.'
'Thompson, Laurence K.'
'Miller, David O.'
_publ_section_title
;
 Self-assembly by ligand disassembly?--formation of an unusual
 dodecanuclear [Co(II)₆Co(III)₆] cluster
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   16
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              1790
_journal_page_last               1791
_journal_paper_doi               10.1039/b405131a
_journal_year                    2004
_chemical_formula_sum            'C213 H171 Cl9 Co13 N62 O84'
_chemical_formula_weight         6028.26
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   24.2682(6)
_cell_length_b                   24.2682(6)
_cell_length_c                   29.4699(15)
_cell_measurement_reflns_used    8041
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25.79
_cell_measurement_theta_min      2.29
_cell_volume                     15030.9(9)
_computing_cell_refinement       'Bruker SAINT (Bruker, 1997)'
_computing_data_collection       'Bruker SMART (Bruker, 1997)'
_computing_data_reduction        'Bruker SAINT (Bruker, 1997)'
_computing_molecular_graphics    'teXsan for Windows (MSC, 1997)'
_computing_publication_material  'teXsan for Windows (MSC, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'Bruker PLATFORM diffractometer/SMART 1000 CCD area detector'
_diffrn_measurement_method       'ω scans'
_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  0.0700
_diffrn_reflns_av_sigmaI/netI    0.0355
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            96958
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         0.97
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.861
_exptl_absorpt_correction_T_max  0.7822
_exptl_absorpt_correction_T_min  0.6727
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            dark-orange
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             6118
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.631
_refine_diff_density_min         -0.908
_refine_diff_density_rms         0.264
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     570
_refine_ls_number_reflns         10478
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.1415
_refine_ls_R_factor_gt           0.0937
_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)+(0.1803P)²+65.6329P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2713
_refine_ls_wR_factor_ref         0.3347
_reflns_number_gt                6895
_reflns_number_total             10478
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b405131asup1.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P6(3)/m
_cod_database_code               7110325
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -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 0.63721(4) 0.03718(4) 0.60634(3) 0.0332(3) Uani 1 1 d .
Co2 Co 0.62624(4) 0.19497(4) 0.62065(3) 0.0394(3) Uani 1 1 d .
Co3 Co 0.0000 0.0000 0.5000 0.0588(7) Uani 1 6 d S
Cl1 Cl 0.32339(11) 0.04068(12) 0.66523(14) 0.1028(12) Uani 1 1 d .
Cl2 Cl 0.94124(14) 0.1698(2) 0.7500 0.0714(10) Uani 1 2 d S
O1 O 0.5988(2) 0.0886(2) 0.62031(15) 0.0350(9) Uani 1 1 d .
O2 O 0.5963(2) 0.2629(2) 0.61522(19) 0.0499(13) Uani 1 1 d .
O3 O 0.5132(2) 0.2779(2) 0.62055(18) 0.0446(11) Uani 1 1 d .
O4 O 0.6669(2) 0.0450(2) 0.66715(15) 0.0381(10) Uani 1 1 d .
O5 O 0.6336(3) 0.1938(3) 0.55022(18) 0.0527(13) Uani 1 1 d .
O6 O 0.5457(3) 0.1161(3) 0.5240(3) 0.0738(18) Uani 1 1 d .
O7 O 0.5729(5) 0.2131(5) 0.5076(4) 0.128(4) Uani 1 1 d .
O8 O 0.2725(3) 0.2128(3) 0.4868(3) 0.083(2) Uani 1 1 d .
O9 O 0.1901(3) 0.1530(4) 0.5282(3) 0.082(2) Uani 1 1 d .
O10 O 0.1876(3) 0.1391(3) 0.4557(3) 0.0812(19) Uani 1 1 d .
O11 O 0.7461(7) 0.3011(7) 0.7228(6) 0.053(4) Uani 0.33 1 d P
O12 O 0.7595(9) 0.2436(10) 0.7680(7) 0.076(6) Uani 0.33 1 d P
O13 O 0.8346(9) 0.3257(15) 0.7500 0.182(14) Uani 0.67 2 d SP
O14 O 0.6325(3) 0.2000(3) 0.69014(19) 0.0597(15) Uani 1 1 d .
O15 O 0.0806(4) 0.0204(4) 0.4601(3) 0.090(2) Uani 1 1 d .
O16 O 0.2837(7) -0.1289(8) 0.6488(8) 0.112(6) Uani 0.50 1 d P
O17 O 0.6667 0.3333 0.5414(5) 0.081(4) Uani 1 3 d S
O18 O 0.6667 0.3333 0.7045(9) 0.085(7) Uani 0.50 3 d SP
N1 N 0.6531(3) -0.0315(3) 0.5958(2) 0.0437(13) Uani 1 1 d .
N2 N 0.5553(3) -0.0289(3) 0.61929(18) 0.0369(12) Uani 1 1 d .
N3 N 0.5103(3) -0.0121(3) 0.62856(19) 0.0403(13) Uani 1 1 d .
N4 N 0.5287(3) 0.1416(3) 0.62734(18) 0.0361(12) Uani 1 1 d .
N5 N 0.6296(3) 0.0475(3) 0.54228(18) 0.0377(12) Uani 1 1 d .
N6 N 0.7186(3) 0.1037(2) 0.59659(17) 0.0349(11) Uani 1 1 d .
N7 N 0.7590(3) 0.1242(3) 0.63333(18) 0.0366(12) Uani 1 1 d .
N8 N 0.7284(4) 0.0881(4) 0.7500 0.0380(17) Uani 1 2 d S
N9 N 0.5826(4) 0.1720(4) 0.5257(3) 0.0644(19) Uani 1 1 d .
N10 N 0.2174(4) 0.1685(4) 0.4897(3) 0.0655(19) Uani 1 1 d .
N11 N 0.7783(7) 0.2919(8) 0.7500 0.057(4) Uani 0.67 2 d SP
N12 N 1.0327(16) 0.4845(19) 0.7500 0.115(12) Uani 0.50 2 d SP
N13 N 0.8312(18) 0.0115(17) 0.6526(13) 0.080(9) Uiso 0.25 1 d P
C1 C 0.7069(4) -0.0277(4) 0.5820(3) 0.0496(17) Uani 1 1 d .
C2 C 0.7123(5) -0.0817(5) 0.5765(4) 0.067(2) Uani 1 1 d .
C3 C 0.6619(5) -0.1400(4) 0.5863(4) 0.076(3) Uani 1 1 d .
C4 C 0.6047(4) -0.1445(4) 0.6012(3) 0.063(2) Uani 1 1 d .
C5 C 0.6011(4) -0.0894(3) 0.6053(3) 0.0477(17) Uani 1 1 d .
C6 C 0.5438(4) -0.0864(3) 0.6186(3) 0.0478(17) Uani 1 1 d .
C7 C 0.4782 -0.1413 0.6254 0.052(2) Uiso 0.75 1 d P
C8 C 0.4438 -0.1443 0.6633 0.082(4) Uiso 0.75 1 d P
C9 C 0.3832 -0.1960 0.6706 0.101(5) Uiso 0.75 1 d P
C10 C 0.3557 -0.2322 0.6339 0.147(8) Uiso 0.75 1 d P
C11 C 0.3818 -0.2344 0.5956 0.117(6) Uiso 0.75 1 d P
C12 C 0.4492 -0.1872 0.5912 0.092(4) Uiso 0.75 1 d P
C13 C 0.4937 -0.1428 0.6439 0.076 Uiso 0.25 1 d P
C14 C 0.4961 -0.1765 0.6814 0.076 Uiso 0.25 1 d P
C15 C 0.4406 -0.2291 0.6974 0.076 Uiso 0.25 1 d P
C16 C 0.3827 -0.2480 0.6758 0.076 Uiso 0.25 1 d P
C17 C 0.3803 -0.2143 0.6383 0.076 Uiso 0.25 1 d P
C18 C 0.4358 -0.1617 0.6223 0.076 Uiso 0.25 1 d P
C19 C 0.5387(3) 0.0504(3) 0.6281(2) 0.0350(13) Uani 1 1 d .
C20 C 0.4984(3) 0.0795(3) 0.6352(2) 0.0365(14) Uani 1 1 d .
C21 C 0.4343(3) 0.0454(3) 0.6467(3) 0.0450(16) Uani 1 1 d .
C22 C 0.4031(4) 0.0804(4) 0.6498(3) 0.0556(19) Uani 1 1 d .
C23 C 0.4329(3) 0.1449(4) 0.6415(3) 0.0460(16) Uani 1 1 d .
C24 C 0.4970(3) 0.1736(3) 0.6302(2) 0.0381(14) Uani 1 1 d .
C25 C 0.5385(3) 0.2439(3) 0.6210(2) 0.0386(15) Uani 1 1 d .
C26 C 0.5795(3) 0.0118(3) 0.5156(2) 0.0435(16) Uani 1 1 d .
C27 C 0.5808(4) 0.0252(4) 0.4695(2) 0.0482(17) Uani 1 1 d .
C28 C 0.6343(4) 0.0765(4) 0.4511(2) 0.0530(19) Uani 1 1 d .
C29 C 0.6856(4) 0.1121(4) 0.4783(2) 0.0500(18) Uani 1 1 d .
C30 C 0.6828(3) 0.0975(3) 0.5243(2) 0.0400(15) Uani 1 1 d .
C31 C 0.7351(3) 0.1297(3) 0.5565(2) 0.0377(14) Uani 1 1 d .
C32 C 0.7997(3) 0.1810(3) 0.5455(2) 0.0400(15) Uani 1 1 d .
C33 C 0.8106(4) 0.2377(4) 0.5261(2) 0.0482(17) Uani 1 1 d .
C34 C 0.8724(4) 0.2858(4) 0.5182(3) 0.061(2) Uani 1 1 d .
C35 C 0.9228(4) 0.2767(4) 0.5289(3) 0.067(2) Uani 1 1 d .
C36 C 0.9123(4) 0.2210(4) 0.5480(3) 0.057(2) Uani 1 1 d .
C37 C 0.8511(3) 0.1730(3) 0.5563(2) 0.0455(16) Uani 1 1 d .
C38 C 0.7253(3) 0.0886(3) 0.6682(2) 0.0346(13) Uani 1 1 d .
C39 C 0.7621(3) 0.1033(3) 0.7115(2) 0.0375(14) Uani 1 1 d .
C40 C 0.8282(3) 0.1303(4) 0.7096(2) 0.0464(17) Uani 1 1 d .
C41 C 0.8595(5) 0.1414(6) 0.7500 0.049(2) Uani 1 2 d S
C42 C 0.9926(14) 0.4955(14) 0.7500 0.060(6) Uani 0.50 2 d SP
C43 C 0.9407(17) 0.5112(15) 0.7500 0.079(9) Uani 0.50 2 d SP
C44 C 0.8783(18) 0.0423(17) 0.6393(13) 0.061(8) Uiso 0.25 1 d P
C45 C 0.940(3) 0.087(3) 0.626(2) 0.100(15) Uiso 0.25 1 d P
H1 H 0.7507 -0.0782 0.5651 0.082 Uiso 1 1 d .
H2 H 0.6642 -0.1777 0.5821 0.094 Uiso 1 1 d .
H3 H 0.5689 -0.1847 0.6085 0.076 Uiso 1 1 d .
H4 H 0.4128 0.0006 0.6521 0.055 Uiso 1 1 d .
H5 H 0.4107 0.1683 0.6434 0.056 Uiso 1 1 d .
H6 H 0.7754 0.2435 0.5185 0.059 Uiso 1 1 d .
H7 H 0.8804 0.3252 0.5054 0.074 Uiso 1 1 d .
H8 H 0.9650 0.3095 0.5223 0.079 Uiso 1 1 d .
H9 H 0.9478 0.2155 0.5553 0.070 Uiso 1 1 d .
H10 H 0.8436 0.1339 0.5694 0.056 Uiso 1 1 d .
H11 H 0.9280 0.5145 0.7804 0.086 Uiso 0.25 1 d P
H12 H 0.9520 0.5495 0.7343 0.086 Uiso 0.25 1 d P
H13 H 0.9025 0.4774 0.7353 0.086 Uiso 0.25 1 d P
H14 H 0.9658 0.1052 0.6522 0.120 Uiso 0.25 1 d P
H15 H 0.9574 0.0670 0.6080 0.120 Uiso 0.25 1 d P
H16 H 0.9389 0.1196 0.6089 0.120 Uiso 0.25 1 d P
H17 H 0.5422 -0.0239 0.5285 0.054 Uiso 1 1 d .
H18 H 0.5450 -0.0005 0.4507 0.058 Uiso 1 1 d .
H19 H 0.6353 0.0864 0.4195 0.064 Uiso 1 1 d .
H20 H 0.7234 0.1470 0.4659 0.061 Uiso 1 1 d .
H21 H 0.8503 0.1401 0.6813 0.056 Uiso 1 1 d .
H22 H 0.4616 -0.1106 0.6847 0.100 Uiso 0.75 1 d P
H23 H 0.3629 -0.2050 0.6994 0.134 Uiso 0.75 1 d P
H24 H 0.3110 -0.2600 0.6360 0.147 Uiso 0.75 1 d P
H25 H 0.3587 -0.2645 0.5725 0.139 Uiso 0.75 1 d P
H26 H 0.4729 -0.1875 0.5656 0.110 Uiso 0.75 1 d P
H27 H 0.5356 -0.1636 0.6961 0.076 Uiso 0.25 1 d P
H28 H 0.4423 -0.2520 0.7230 0.076 Uiso 0.25 1 d P
H29 H 0.3449 -0.2838 0.6867 0.076 Uiso 0.25 1 d P
H30 H 0.3408 -0.2272 0.6236 0.076 Uiso 0.25 1 d P
H31 H 0.4341 -0.1387 0.5967 0.076 Uiso 0.25 1 d P
H32 H 0.1221 0.0526 0.4692 0.109 Uiso 1 1 d .
H33 H 0.0760 -0.0025 0.4327 0.109 Uiso 1 1 d .
H34 H 0.6455 0.1745 0.7064 0.073 Uiso 1 1 d .
H35 H 0.6225 0.2277 0.7064 0.073 Uiso 1 1 d .
H36 H 0.7430 0.0133 0.5755 0.060 Uiso 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
N6 Co1 N2 177.1(2) . .
N6 Co1 O4 82.7(2) . .
N2 Co1 O4 94.6(2) . .
N6 Co1 N1 98.2(3) . .
N2 Co1 N1 82.9(3) . .
O4 Co1 N1 90.5(2) . .
N6 Co1 N5 82.2(2) . .
N2 Co1 N5 100.5(2) . .
O4 Co1 N5 164.9(2) . .
N1 Co1 N5 91.6(2) . .
N6 Co1 O1 96.9(2) . .
N2 Co1 O1 82.0(2) . .
O4 Co1 O1 90.90(19) . .
N1 Co1 O1 165.0(2) . .
N5 Co1 O1 90.9(2) . .
O3 Co2 O14 86.6(2) 2_655 .
O3 Co2 N4 170.0(2) 2_655 .
O14 Co2 N4 88.2(2) . .
O3 Co2 O5 85.4(2) 2_655 .
O14 Co2 O5 171.8(2) . .
N4 Co2 O5 99.6(2) . .
O3 Co2 O2 112.57(19) 2_655 .
O14 Co2 O2 94.2(2) . .
N4 Co2 O2 76.3(2) . .
O5 Co2 O2 90.0(2) . .
O3 Co2 O1 99.11(18) 2_655 .
O14 Co2 O1 92.4(2) . .
N4 Co2 O1 72.57(18) . .
O5 Co2 O1 87.68(19) . .
O2 Co2 O1 147.94(18) . .
O15 Co3 O15 92.2(3) 9_556 7_556
O15 Co3 O15 87.8(3) 9_556 2
O15 Co3 O15 87.8(3) 7_556 2
O15 Co3 O15 87.8(3) 9_556 .
O15 Co3 O15 179.999(1) 7_556 .
O15 Co3 O15 92.2(3) 2 .
O15 Co3 O15 92.2(3) 9_556 8_556
O15 Co3 O15 92.2(3) 7_556 8_556
O15 Co3 O15 179.997(1) 2 8_556
O15 Co3 O15 87.8(3) . 8_556
O15 Co3 O15 179.998(1) 9_556 3
O15 Co3 O15 87.8(3) 7_556 3
O15 Co3 O15 92.2(3) 2 3
O15 Co3 O15 92.2(3) . 3
O15 Co3 O15 87.8(3) 8_556 3
C19 O1 Co1 108.0(4) . .
C19 O1 Co2 112.8(4) . .
Co1 O1 Co2 138.9(2) . .
C25 O2 Co2 117.6(4) . .
C25 O3 Co2 119.5(4) . 3_665
C38 O4 Co1 108.2(4) . .
N9 O5 Co2 119.2(5) . .
N11 O11 O11 48.8(10) . 10_557
N11 O11 O12 45.6(11) . 10_557
O11 O11 O12 80.3(10) 10_557 10_557
O12 O12 N11 62.6(11) 10_557 .
O12 O12 O11 99.7(10) 10_557 10_557
N11 O12 O11 49.0(11) . 10_557
C1 N1 C5 120.4(6) . .
C1 N1 Co1 127.5(5) . .
C5 N1 Co1 112.1(5) . .
C6 N2 N3 123.7(6) . .
C6 N2 Co1 119.5(5) . .
N3 N2 Co1 116.7(4) . .
C19 N3 N2 107.8(5) . .
C20 N4 C24 119.6(6) . .
C20 N4 Co2 122.8(4) . .
C24 N4 Co2 116.9(4) . .
C26 N5 C30 119.9(6) . .
C26 N5 Co1 127.3(5) . .
C30 N5 Co1 112.8(4) . .
C31 N6 N7 123.2(5) . .
C31 N6 Co1 120.0(5) . .
N7 N6 Co1 116.8(4) . .
C38 N7 N6 106.2(5) . .
C39 N8 C39 116.0(8) 10_557 .
O6 N9 O7 123.6(9) . .
O6 N9 O5 120.4(7) . .
O7 N9 O5 115.8(9) . .
O8 N10 O10 121.1(9) . .
O8 N10 O9 119.8(9) . .
O10 N10 O9 119.0(8) . .
O12 N11 O12 55(2) 10_557 .
O12 N11 O13 116(2) 10_557 .
O12 N11 O13 116(2) . .
O12 N11 O11 85.4(14) 10_557 .
O12 N11 O11 121.8(17) . .
O13 N11 O11 119.7(18) . .
O12 N11 O11 121.8(17) 10_557 10_557
O12 N11 O11 85.4(14) . 10_557
O13 N11 O11 119.7(18) . 10_557
O11 N11 O11 82(2) . 10_557
N1 C1 C2 121.5(8) . .
C3 C2 C1 119.8(8) . .
C2 C3 C4 119.1(8) . .
C5 C4 C3 119.2(8) . .
N1 C5 C4 120.0(7) . .
N1 C5 C6 114.3(6) . .
C4 C5 C6 125.7(7) . .
N2 C6 C5 111.0(6) . .
N2 C6 C7 121.8(6) . .
C5 C6 C7 126.9(6) . .
N2 C6 C13 128.6(6) . .
C5 C6 C13 116.1(6) . .
C7 C6 C13 26.01(12) . .
C13 C7 C18 124.855(3) . .
C13 C7 C8 71.369(4) . .
C18 C7 C8 63.449(2) . .
C13 C7 C12 127.750(2) . .
C18 C7 C12 60.478(1) . .
C8 C7 C12 119.405(2) . .
C13 C7 C6 77.4(3) . .
C18 C7 C6 153.7(3) . .
C8 C7 C6 120.4(3) . .
C12 C7 C6 120.0(3) . .
C13 C7 C14 20.669(1) . .
C18 C7 C14 106.5 . .
C8 C7 C14 64.118(3) . .
C12 C7 C14 112.601(2) . .
C6 C7 C14 97.4(3) . .
C18 C8 C13 65.338(1) . .
C18 C8 C7 39.525(2) . .
C13 C8 C7 28.822(2) . .
C18 C8 C9 86.096(2) . .
C13 C8 C9 129.3 . .
C7 C8 C9 121.0 . .
C18 C8 C17 51.085(1) . .
C13 C8 C17 101.102(1) . .
C7 C8 C17 85.924(1) . .
C9 C8 C17 35.561(2) . .
C18 C8 C14 99.150(2) . .
C13 C8 C14 48.130(1) . .
C7 C8 C14 74.542(2) . .
C9 C8 C14 102.196(1) . .
C17 C8 C14 99.516(1) . .
C17 C9 C16 73.793(2) . .
C17 C9 C10 22.378(1) . .
C16 C9 C10 72.076(1) . .
C17 C9 C8 93.266(2) . .
C16 C9 C8 113.354(1) . .
C10 C9 C8 114.760(3) . .
C17 C9 C18 50.014(2) . .
C16 C9 C18 102.0 . .
C10 C9 C18 70.883(4) . .
C8 C9 C18 43.919(1) . .
C17 C10 C11 83.044(2) . .
C17 C10 C9 45.998(1) . .
C11 C10 C9 129.040(3) . .
C17 C10 C16 64.983(1) . .
C11 C10 C16 114.034(4) . .
C9 C10 C16 51.611(2) . .
C17 C10 C18 25.734(1) . .
C11 C10 C18 65.008(1) . .
C9 C10 C18 66.384(3) . .
C16 C10 C18 89.844(2) . .
C10 C11 C17 23.719(1) . .
C10 C11 C12 114.803(1) . .
C17 C11 C12 91.204(1) . .
C10 C11 C18 72.970(2) . .
C17 C11 C18 50.8 . .
C12 C11 C18 43.723(1) . .
C18 C12 C7 39.075(1) . .
C18 C12 C11 81.671(1) . .
C7 C12 C11 118.670(1) . .
C18 C12 C13 47.509(1) . .
C7 C12 C13 16.3 . .
C11 C12 C13 118.074(1) . .
C18 C12 C17 43.060(1) . .
C7 C12 C17 76.635(2) . .
C11 C12 C17 42.344(1) . .
C13 C12 C17 76.366(3) . .
C7 C13 C8 79.809(3) . .
C7 C13 C14 149.531(1) . .
C8 C13 C14 86.972(1) . .
C7 C13 C18 31.839(1) . .
C8 C13 C18 55.203(2) . .
C14 C13 C18 120.001(1) . .
C7 C13 C6 76.6(3) . .
C8 C13 C6 123.7(3) . .
C14 C13 C6 132.7(3) . .
C18 C13 C6 107.3(3) . .
C7 C13 C12 35.917(2) . .
C8 C13 C12 94.838(1) . .
C14 C13 C12 119.810(2) . .
C18 C13 C12 40.873(1) . .
C6 C13 C12 94.8(3) . .
C13 C14 C15 120.002(1) . .
C13 C14 C8 44.9 . .
C15 C14 C8 86.118(1) . .
C13 C14 C7 9.800(1) . .
C15 C14 C7 110.623(1) . .
C8 C14 C7 41.339(1) . .
C14 C15 C16 120.002(2) . .
C9 C16 C17 45.663(2) . .
C9 C16 C15 102.8 . .
C17 C16 C15 119.994(1) . .
C9 C16 C10 56.313(1) . .
C17 C16 C10 20.930(1) . .
C15 C16 C10 140.440(1) . .
C10 C17 C9 111.624(1) . .
C10 C17 C11 73.237(1) . .
C9 C17 C11 175.115(1) . .
C10 C17 C18 144.410(1) . .
C9 C17 C18 95.185(2) . .
C11 C17 C18 80.175(2) . .
C10 C17 C16 94.086(1) . .
C9 C17 C16 60.544(3) . .
C11 C17 C16 120.489(2) . .
C18 C17 C16 120.0 . .
C10 C17 C8 158.227(1) . .
C9 C17 C8 51.2 . .
C11 C17 C8 124.0 . .
C18 C17 C8 44.680(2) . .
C16 C17 C8 87.760(1) . .
C10 C17 C12 119.471(2) . .
C9 C17 C12 128.663(2) . .
C11 C17 C12 46.452(1) . .
C18 C17 C12 37.3 . .
C16 C17 C12 117.819(2) . .
C8 C17 C12 78.013(2) . .
C7 C18 C12 80.4 . .
C7 C18 C8 77.0 . .
C12 C18 C8 147.2 . .
C7 C18 C17 141.904(1) . .
C12 C18 C17 99.641(1) . .
C8 C18 C17 84.234(2) . .
C7 C18 C13 23.307(2) . .
C12 C18 C13 91.618(3) . .
C8 C18 C13 59.459(2) . .
C17 C18 C13 119.996(3) . .
C7 C18 C11 131.9 . .
C12 C18 C11 54.6 . .
C8 C18 C11 132.2 . .
C17 C18 C11 48.975(2) . .
C13 C18 C11 130.635(1) . .
C7 C18 C9 121.558(2) . .
C12 C18 C9 130.765(2) . .
C8 C18 C9 49.984(2) . .
C17 C18 C9 34.8 . .
C13 C18 C9 98.897(4) . .
C11 C18 C9 83.767(2) . .
C7 C18 C10 150.168(1) . .
C12 C18 C10 95.214(1) . .
C8 C18 C10 92.686(2) . .
C17 C18 C10 9.9 . .
C13 C18 C10 129.282(2) . .
C11 C18 C10 42.021(1) . .
C9 C18 C10 42.733(1) . .
O1 C19 N3 125.2(6) . .
O1 C19 C20 117.4(6) . .
N3 C19 C20 117.3(6) . .
N4 C20 C21 122.7(6) . .
N4 C20 C19 113.2(6) . .
C21 C20 C19 124.1(6) . .
C20 C21 C22 116.1(6) . .
C23 C22 C21 123.0(7) . .
C23 C22 Cl1 118.9(6) . .
C21 C22 Cl1 118.1(6) . .
C22 C23 C24 115.5(7) . .
N4 C24 C23 123.2(6) . .
N4 C24 C25 113.1(6) . .
C23 C24 C25 123.7(6) . .
O2 C25 O3 125.9(6) . .
O2 C25 C24 115.6(6) . .
O3 C25 C24 118.5(6) . .
N5 C26 C27 120.9(7) . .
C28 C27 C26 119.6(7) . .
C29 C28 C27 119.1(7) . .
C28 C29 C30 119.9(7) . .
N5 C30 C29 120.6(6) . .
N5 C30 C31 114.0(6) . .
C29 C30 C31 125.3(7) . .
N6 C31 C30 110.8(6) . .
N6 C31 C32 123.4(6) . .
C30 C31 C32 125.6(6) . .
C33 C32 C37 119.6(6) . .
C33 C32 C31 121.6(7) . .
C37 C32 C31 118.7(6) . .
C34 C33 C32 119.6(7) . .
C33 C34 C35 119.9(8) . .
C36 C35 C34 120.6(8) . .
C35 C36 C37 120.0(8) . .
C36 C37 C32 120.3(7) . .
O4 C38 N7 126.0(6) . .
O4 C38 C39 120.1(6) . .
N7 C38 C39 113.9(6) . .
N8 C39 C40 124.3(6) . .
N8 C39 C38 116.6(6) . .
C40 C39 C38 119.1(6) . .
C41 C40 C39 116.9(7) . .
C40 C41 C40 121.5(9) 10_557 .
C40 C41 Cl2 119.2(5) 10_557 .
C40 C41 Cl2 119.2(5) . .
N12 C42 C43 179(4) . .
N13 C44 C45 173(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N6 1.845(5) .
Co1 N2 1.865(6) .
Co1 O4 1.905(4) .
Co1 N1 1.916(6) .
Co1 N5 1.925(6) .
Co1 O1 1.939(4) .
Co2 O3 2.023(5) 2_655
Co2 O14 2.053(6) .
Co2 N4 2.062(5) .
Co2 O5 2.085(5) .
Co2 O2 2.114(5) .
Co2 O1 2.321(4) .
Co3 O15 2.117(8) 9_556
Co3 O15 2.117(8) 7_556
Co3 O15 2.118(8) 2
Co3 O15 2.118(8) .
Co3 O15 2.118(8) 8_556
Co3 O15 2.118(8) 3
Cl1 C22 1.736(8) .
Cl2 C41 1.743(10) .
O1 C19 1.299(8) .
O2 C25 1.249(8) .
O3 C25 1.253(8) .
O3 Co2 2.023(5) 3_665
O4 C38 1.275(8) .
O5 N9 1.297(9) .
O6 N9 1.197(10) .
O7 N9 1.252(11) .
O8 N10 1.230(10) .
O9 N10 1.272(11) .
O10 N10 1.233(10) .
O11 N11 1.21(2) .
O11 O11 1.60(3) 10_557
O11 O12 1.60(3) 10_557
O12 O12 1.06(4) 10_557
O12 N11 1.15(2) .
O12 O11 1.60(3) 10_557
O13 N11 1.19(2) .
N1 C1 1.326(10) .
N1 C5 1.368(10) .
N2 C6 1.279(9) .
N2 N3 1.370(8) .
N3 C19 1.315(8) .
N4 C20 1.325(8) .
N4 C24 1.341(9) .
N5 C26 1.338(9) .
N5 C30 1.361(9) .
N6 C31 1.303(8) .
N6 N7 1.375(8) .
N7 C38 1.328(8) .
N8 C39 1.338(7) 10_557
N8 C39 1.339(7) .
N11 O12 1.15(2) 10_557
N11 O11 1.21(2) 10_557
N12 C42 1.13(4) .
N13 C44 1.08(5) .
C1 C2 1.390(11) .
C2 C3 1.360(14) .
C3 C4 1.407(14) .
C4 C5 1.389(11) .
C5 C6 1.482(11) .
C6 C7 1.492(7) .
C6 C13 1.497(7) .
C7 C13 0.6727 .
C7 C18 0.8969 .
C7 C8 1.3733 .
C7 C12 1.4031 .
C7 C14 2.0039 .
C8 C18 1.2606 .
C8 C13 1.3222 .
C8 C9 1.3919 .
C8 C17 1.7838 .
C8 C14 1.8706 .
C9 C17 1.0391 .
C9 C16 1.2650 .
C9 C10 1.3429 .
C9 C18 1.8132 .
C10 C17 0.5499 .
C10 C11 1.3091 .
C10 C16 1.5355 .
C10 C18 1.8698 .
C11 C17 1.3571 .
C11 C12 1.4603 .
C11 C18 1.7725 .
C12 C18 1.2381 .
C12 C13 1.8913 .
C12 C17 2.0143 .
C13 C14 1.3949 .
C13 C18 1.3951 .
C14 C15 1.3950 .
C15 C16 1.3951 .
C16 C17 1.3950 .
C17 C18 1.3950 .
C19 C20 1.479(9) .
C20 C21 1.390(9) .
C21 C22 1.395(11) .
C22 C23 1.378(11) .
C23 C24 1.391(10) .
C24 C25 1.512(9) .
C26 C27 1.394(11) .
C27 C28 1.385(11) .
C28 C29 1.364(11) .
C29 C30 1.395(10) .
C30 C31 1.461(10) .
C31 C32 1.471(9) .
C32 C33 1.387(10) .
C32 C37 1.391(10) .
C33 C34 1.384(11) .
C34 C35 1.386(14) .
C35 C36 1.364(13) .
C36 C37 1.375(11) .
C38 C39 1.495(9) .
C39 C40 1.399(10) .
C40 C41 1.366(8) .
C41 C40 1.366(8) 10_557
C42 C43 1.49(4) .
C44 C45 1.39(6) .
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1 'Vaitkus, Antanas' 2022-05-06T18:30:00+03:00
'Updated bibliographic information.'
