#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/95/7209594.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_7209594
loop_
_publ_author_name
'Li, Min'
'Ling, Qian'
'Yang, Zhi'
'Li, Bao-Long'
'Li, Hai-Yan'
_publ_section_title
;
 Seven structural versatile coordination polymers based on a flexible
 bis(triazole) and polycarboxylate co-ligands: syntheses, structures and
 properties
;
_journal_issue                   18
_journal_name_full               CrystEngComm
_journal_page_first              3630
_journal_paper_doi               10.1039/c3ce00057e
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C66 H73 Co4 N12 O28.5'
_chemical_formula_weight         1726.08
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.496(2)
_cell_angle_beta                 101.147(3)
_cell_angle_gamma                112.147(2)
_cell_formula_units_Z            2
_cell_length_a                   15.253(3)
_cell_length_b                   15.285(3)
_cell_length_c                   18.224(3)
_cell_measurement_reflns_used    14475
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.5126
_cell_measurement_theta_min      3.0694
_cell_volume                     3519.8(11)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku Saturn CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0649
_diffrn_reflns_av_sigmaI/netI    0.1029
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            28879
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.07
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.023
_exptl_absorpt_correction_T_max  0.9046
_exptl_absorpt_correction_T_min  0.7489
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1778
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.351
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1071
_refine_ls_number_reflns         12989
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.1311
_refine_ls_R_factor_gt           0.0833
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0703P)²+7.0257P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1663
_refine_ls_wR_factor_ref         0.1909
_reflns_number_gt                8785
_reflns_number_total             12989
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce00057e.txt
_cod_data_source_block           917538
_cod_depositor_comments
;
The following automatic conversions were performed:

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

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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_formula_sum        'C66 H73 Co4 N12 O28.50'
_cod_database_code               7209594
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Co1 Co 0.50687(7) 0.00685(6) 0.28868(5) 0.0294(2) Uani 1 1 d .
Co2 Co 0.5000 0.0000 0.5000 0.0285(3) Uani 1 2 d S
Co3 Co 0.5000 0.0000 0.0000 0.0493(4) Uani 1 2 d SD
Co4 Co 0.03042(7) 0.55522(6) 0.15121(5) 0.0248(2) Uani 1 1 d .
Co5 Co -0.04477(6) 0.42334(6) 0.34414(5) 0.0246(2) Uani 1 1 d D
O1 O 0.5703(3) 0.0133(3) 0.4075(2) 0.0276(10) Uani 1 1 d .
O2 O 0.5910(4) -0.0721(3) 0.4814(3) 0.0352(11) Uani 1 1 d .
O3 O 0.6545(3) 0.0712(3) 0.2880(3) 0.0396(11) Uani 1 1 d .
O4 O 0.7949(4) 0.1709(3) 0.3994(3) 0.0472(13) Uani 1 1 d .
O5 O 0.9121(3) -0.5549(3) 0.1659(2) 0.0275(10) Uani 1 1 d .
O6 O 0.8428(3) -0.5760(3) 0.2602(2) 0.0286(10) Uani 1 1 d .
O7 O 0.9160(4) -0.4442(3) 0.0633(2) 0.0329(11) Uani 1 1 d .
O8 O 0.7606(4) -0.5742(4) -0.0085(3) 0.0474(13) Uani 1 1 d .
O9 O 0.7327(3) -0.3201(3) 0.3895(3) 0.0345(11) Uani 1 1 d .
O10 O 0.3587(3) -0.0550(3) 0.2897(3) 0.0338(11) Uani 1 1 d .
O11 O 0.2352(4) -0.1689(3) 0.1695(3) 0.0541(14) Uani 1 1 d .
O12 O 0.4551(3) -0.0072(3) 0.1690(3) 0.0355(11) Uani 1 1 d .
O13 O 0.4288(4) 0.0516(4) 0.0751(3) 0.0558(15) Uani 1 1 d .
O14 O 0.1398(3) 0.5448(3) 0.2293(3) 0.0321(10) Uani 1 1 d .
O15 O 0.0698(3) 0.5293(3) 0.3240(2) 0.0268(9) Uani 1 1 d .
O16 O 0.0713(3) 0.4316(3) 0.4363(2) 0.0303(10) Uani 1 1 d .
O17 O 0.2253(4) 0.5678(3) 0.4999(3) 0.0395(12) Uani 1 1 d .
O18 O 0.2510(4) 0.2779(4) 0.1127(3) 0.0407(12) Uani 1 1 d .
O19 O 0.3777(4) -0.1295(4) 0.4082(3) 0.0414(12) Uani 1 1 d D
H1W H 0.349(4) -0.129(5) 0.364(3) 0.050 Uiso 1 1 d D
H2W H 0.338(4) -0.173(4) 0.421(4) 0.050 Uiso 1 1 d D
O20 O 0.5830(6) -0.0278(6) 0.0886(4) 0.088(2) Uani 1 1 d D
H3W H 0.559(4) -0.043(6) 0.124(3) 0.105 Uiso 1 1 d D
H4W H 0.597(6) -0.073(5) 0.0612(19) 0.105 Uiso 1 1 d D
O21 O 0.6146(6) 0.1511(6) 0.0452(4) 0.089(2) Uani 1 1 d D
H5W H 0.640(6) 0.171(8) 0.0975(16) 0.107 Uiso 1 1 d D
H6W H 0.662(5) 0.156(7) 0.025(5) 0.107 Uiso 1 1 d D
O22 O 0.0130(4) 0.4182(3) 0.0600(2) 0.0341(11) Uani 1 1 d D
H7W H -0.049(2) 0.372(4) 0.033(4) 0.041 Uiso 1 1 d D
H8W H 0.024(5) 0.421(5) 0.017(3) 0.041 Uiso 1 1 d D
O23 O 0.1393(4) 0.6319(3) 0.1111(3) 0.0448(13) Uani 1 1 d D
H9W H 0.173(5) 0.615(6) 0.083(4) 0.054 Uiso 1 1 d D
H10W H 0.184(4) 0.695(2) 0.137(4) 0.054 Uiso 1 1 d D
O24 O -0.0275(4) 0.5655(3) 0.4286(3) 0.0385(12) Uani 1 1 d D
H11W H 0.032(2) 0.6093(17) 0.440(3) 0.046 Uiso 1 1 d D
H12W H -0.042(4) 0.562(2) 0.471(2) 0.046 Uiso 1 1 d D
O25 O -0.1550(4) 0.3493(3) 0.3850(3) 0.0368(11) Uani 1 1 d D
H13W H -0.175(5) 0.288(2) 0.381(4) 0.044 Uiso 1 1 d D
H14W H -0.164(5) 0.385(5) 0.426(3) 0.044 Uiso 1 1 d D
O26 O 0.2550(5) -0.2538(4) 0.4628(3) 0.0576(16) Uani 1 1 d D
H15W H 0.252(7) -0.223(5) 0.509(3) 0.069 Uiso 1 1 d D
H16W H 0.267(7) -0.304(4) 0.462(4) 0.069 Uiso 1 1 d D
O27 O 0.7825(7) 0.2376(5) -0.0018(3) 0.083(2) Uani 1 1 d D
H17W H 0.749(5) 0.266(6) -0.019(5) 0.099 Uiso 1 1 d D
H18W H 0.792(7) 0.200(7) -0.042(4) 0.099 Uiso 1 1 d D
O28 O 0.6996(5) 0.2100(5) 0.2026(4) 0.084(2) Uani 1 1 d D
H19W H 0.696(5) 0.163(4) 0.220(4) 0.101 Uiso 1 1 d D
H20W H 0.749(6) 0.269(3) 0.238(4) 0.101 Uiso 1 1 d D
N1 N 0.4285(4) -0.3168(4) 0.1955(3) 0.0354(13) Uani 1 1 d .
N2 N 0.5104(5) -0.2843(4) 0.1709(4) 0.0447(15) Uani 1 1 d .
N3 N 0.4835(4) -0.1500(4) 0.2329(3) 0.0349(13) Uani 1 1 d .
N4 N 0.5547(5) -0.6850(4) 0.3430(4) 0.0421(15) Uani 1 1 d .
N5 N 0.4861(5) -0.7071(4) 0.3820(4) 0.0512(17) Uani 1 1 d .
N6 N 0.5216(4) -0.8393(4) 0.3369(3) 0.0348(13) Uani 1 1 d .
N7 N 0.0728(4) 0.8264(4) 0.3482(3) 0.0250(11) Uani 1 1 d .
N8 N 0.0274(4) 0.8415(4) 0.2837(3) 0.0342(13) Uani 1 1 d .
N9 N 0.0433(4) 0.6955(4) 0.2382(3) 0.0261(11) Uani 1 1 d .
N10 N -0.0881(4) 0.1519(4) 0.1510(3) 0.0352(13) Uani 1 1 d .
N11 N -0.0490(5) 0.1341(4) 0.2158(3) 0.0444(16) Uani 1 1 d .
N12 N -0.0573(4) 0.2839(4) 0.2601(3) 0.0278(12) Uani 1 1 d .
C1 C 0.4333(5) -0.4645(5) 0.2222(4) 0.0367(17) Uani 1 1 d .
C2 C 0.4661(5) -0.5303(5) 0.1763(4) 0.0392(17) Uani 1 1 d .
C3 C 0.5173(5) -0.5735(5) 0.2149(5) 0.0448(19) Uani 1 1 d .
C4 C 0.5391(5) -0.5469(5) 0.2991(5) 0.0414(18) Uani 1 1 d .
C5 C 0.5112(5) -0.4776(5) 0.3456(4) 0.0431(19) Uani 1 1 d .
C6 C 0.4559(5) -0.4396(5) 0.3064(4) 0.0367(16) Uani 1 1 d .
C7 C 0.3707(5) -0.4257(5) 0.1806(4) 0.0383(17) Uani 1 1 d .
H7A H 0.3429 -0.4683 0.1214 0.046 Uiso 1 1 calc R
H7B H 0.3140 -0.4337 0.2003 0.046 Uiso 1 1 calc R
C8 C 0.4475(6) -0.5554(6) 0.0867(5) 0.052(2) Uani 1 1 d .
H8A H 0.5055 -0.5583 0.0740 0.078 Uiso 1 1 calc R
H8B H 0.4370 -0.5021 0.0739 0.078 Uiso 1 1 calc R
H8C H 0.3881 -0.6219 0.0543 0.078 Uiso 1 1 calc R
C9 C 0.5467(6) -0.6497(6) 0.1646(5) 0.056(2) Uani 1 1 d .
H9A H 0.4944 -0.6933 0.1110 0.085 Uiso 1 1 calc R
H9B H 0.5547 -0.6926 0.1925 0.085 Uiso 1 1 calc R
H9C H 0.6099 -0.6119 0.1581 0.085 Uiso 1 1 calc R
C10 C 0.6072(6) -0.5825(5) 0.3409(5) 0.050(2) Uani 1 1 d .
H10A H 0.6553 -0.5847 0.3127 0.060 Uiso 1 1 calc R
H10B H 0.6461 -0.5306 0.3975 0.060 Uiso 1 1 calc R
C11 C 0.5394(7) -0.4446(6) 0.4359(5) 0.058(2) Uani 1 1 d .
H11A H 0.5542 -0.4947 0.4507 0.087 Uiso 1 1 calc R
H11B H 0.4838 -0.4405 0.4524 0.087 Uiso 1 1 calc R
H11C H 0.5985 -0.3772 0.4634 0.087 Uiso 1 1 calc R
C12 C 0.4222(6) -0.3670(6) 0.3571(5) 0.049(2) Uani 1 1 d .
H12A H 0.4003 -0.3912 0.3970 0.073 Uiso 1 1 calc R
H12B H 0.3668 -0.3664 0.3211 0.073 Uiso 1 1 calc R
H12C H 0.4782 -0.2975 0.3853 0.073 Uiso 1 1 calc R
C13 C 0.5394(6) -0.1855(5) 0.1941(5) 0.0457(19) Uani 1 1 d .
H13A H 0.5947 -0.1418 0.1850 0.055 Uiso 1 1 calc R
C14 C 0.4155(5) -0.2360(5) 0.2319(4) 0.0365(16) Uani 1 1 d .
H14A H 0.3644 -0.2392 0.2543 0.044 Uiso 1 1 calc R
C15 C 0.4683(6) -0.8002(5) 0.3760(5) 0.0470(19) Uani 1 1 d .
H15A H 0.4226 -0.8370 0.3970 0.056 Uiso 1 1 calc R
C16 C 0.5753(6) -0.7630(5) 0.3177(4) 0.0427(18) Uani 1 1 d .
H16A H 0.6212 -0.7648 0.2902 0.051 Uiso 1 1 calc R
C17 C 0.0517(5) 0.9525(4) 0.4635(3) 0.0300(15) Uani 1 1 d .
C18 C 0.0639(5) 1.0481(5) 0.4619(3) 0.0311(15) Uani 1 1 d .
C19 C 0.0127(5) 1.0957(5) 0.4997(3) 0.0290(14) Uani 1 1 d .
C20 C 0.1182(5) 0.9060(5) 0.4334(4) 0.0351(16) Uani 1 1 d .
H20A H 0.1806 0.9625 0.4383 0.042 Uiso 1 1 calc R
H20B H 0.1367 0.8753 0.4700 0.042 Uiso 1 1 calc R
C21 C 0.1297(6) 1.0987(5) 0.4197(4) 0.0417(18) Uani 1 1 d .
H21A H 0.0942 1.1221 0.3863 0.063 Uiso 1 1 calc R
H21B H 0.1455 1.0492 0.3852 0.063 Uiso 1 1 calc R
H21C H 0.1916 1.1576 0.4606 0.063 Uiso 1 1 calc R
C22 C 0.0253(5) 1.1998(5) 0.5023(4) 0.0365(16) Uani 1 1 d .
H22A H 0.0904 1.2378 0.4988 0.055 Uiso 1 1 calc R
H22B H 0.0212 1.2389 0.5533 0.055 Uiso 1 1 calc R
H22C H -0.0279 1.1894 0.4565 0.055 Uiso 1 1 calc R
C23 C 0.0110(5) 0.7614(5) 0.2195(4) 0.0300(15) Uani 1 1 d .
H23A H -0.0203 0.7501 0.1654 0.036 Uiso 1 1 calc R
C24 C 0.0815(5) 0.7409(4) 0.3200(4) 0.0277(14) Uani 1 1 d .
H24A H 0.1108 0.7154 0.3530 0.033 Uiso 1 1 calc R
C25 C -0.0584(6) 0.0381(5) 0.0353(4) 0.0417(18) Uani 1 1 d .
C26 C -0.0546(6) -0.0508(5) 0.0401(4) 0.0448(19) Uani 1 1 d .
C27 C 0.0005(6) -0.0906(5) 0.0024(4) 0.0440(19) Uani 1 1 d .
C28 C -0.1312(6) 0.0726(5) 0.0664(4) 0.0437(19) Uani 1 1 d .
H28A H -0.1574 0.0995 0.0298 0.052 Uiso 1 1 calc R
H28B H -0.1885 0.0116 0.0625 0.052 Uiso 1 1 calc R
C29 C -0.1143(7) -0.1061(6) 0.0846(5) 0.062(2) Uani 1 1 d .
H29A H -0.1710 -0.1714 0.0449 0.094 Uiso 1 1 calc R
H29B H -0.1390 -0.0630 0.1157 0.094 Uiso 1 1 calc R
H29C H -0.0710 -0.1192 0.1217 0.094 Uiso 1 1 calc R
C30 C 0.0003(7) -0.1884(6) 0.0041(5) 0.055(2) Uani 1 1 d .
H30A H 0.0491 -0.1720 0.0554 0.083 Uiso 1 1 calc R
H30B H 0.0180 -0.2204 -0.0413 0.083 Uiso 1 1 calc R
H30C H -0.0664 -0.2359 -0.0006 0.083 Uiso 1 1 calc R
C31 C -0.0309(5) 0.2159(5) 0.2792(4) 0.0351(16) Uani 1 1 d .
H31A H -0.0020 0.2265 0.3336 0.042 Uiso 1 1 calc R
C32 C -0.0919(5) 0.2407(5) 0.1786(4) 0.0302(15) Uani 1 1 d .
H32A H -0.1158 0.2690 0.1452 0.036 Uiso 1 1 calc R
C33 C 0.6751(5) -0.0702(4) 0.3850(3) 0.0256(13) Uani 1 1 d .
C34 C 0.7330(5) -0.0100(4) 0.3503(4) 0.0279(14) Uani 1 1 d .
C35 C 0.7977(5) -0.0367(5) 0.3169(4) 0.0306(15) Uani 1 1 d .
H35A H 0.8389 0.0067 0.2971 0.037 Uiso 1 1 calc R
C36 C 0.8029(5) -0.1259(5) 0.3121(4) 0.0303(14) Uani 1 1 d .
H36A H 0.8469 -0.1436 0.2887 0.036 Uiso 1 1 calc R
C37 C 0.7425(5) -0.1902(4) 0.3422(4) 0.0275(14) Uani 1 1 d .
C38 C 0.6831(4) -0.1596(4) 0.3819(3) 0.0256(14) Uani 1 1 d .
H38A H 0.6478 -0.1993 0.4070 0.031 Uiso 1 1 calc R
C39 C 0.6084(5) -0.0423(4) 0.4267(4) 0.0292(14) Uani 1 1 d .
C40 C 0.7265(5) 0.0855(5) 0.3468(4) 0.0321(15) Uani 1 1 d .
C41 C 0.8133(4) -0.4699(4) 0.1993(3) 0.0250(13) Uani 1 1 d .
C42 C 0.7917(5) -0.4568(4) 0.1255(3) 0.0281(14) Uani 1 1 d .
C43 C 0.7418(5) -0.3978(5) 0.1195(4) 0.0376(16) Uani 1 1 d .
H43A H 0.7212 -0.3933 0.0692 0.045 Uiso 1 1 calc R
C44 C 0.7221(5) -0.3464(5) 0.1844(4) 0.0352(16) Uani 1 1 d .
H44A H 0.6885 -0.3071 0.1786 0.042 Uiso 1 1 calc R
C45 C 0.7523(5) -0.3524(4) 0.2599(4) 0.0270(14) Uani 1 1 d .
C46 C 0.7939(4) -0.4177(4) 0.2650(3) 0.0240(13) Uani 1 1 d .
H46A H 0.8090 -0.4265 0.3139 0.029 Uiso 1 1 calc R
C47 C 0.8600(5) -0.5383(4) 0.2083(3) 0.0242(13) Uani 1 1 d .
C48 C 0.8242(6) -0.4968(5) 0.0550(4) 0.0340(16) Uani 1 1 d .
C49 C 0.7414(4) -0.2905(4) 0.3349(4) 0.0266(14) Uani 1 1 d .
C50 C 0.2800(5) 0.0045(4) 0.2024(3) 0.0264(14) Uani 1 1 d .
C51 C 0.3350(5) 0.0572(5) 0.1623(3) 0.0271(14) Uani 1 1 d .
C52 C 0.3179(5) 0.1353(4) 0.1492(3) 0.0270(14) Uani 1 1 d .
H52A H 0.3537 0.1701 0.1215 0.032 Uiso 1 1 calc R
C53 C 0.2490(5) 0.1630(4) 0.1760(3) 0.0267(14) Uani 1 1 d .
C54 C 0.1890(5) 0.1036(5) 0.2095(4) 0.0324(15) Uani 1 1 d .
H54A H 0.1382 0.1176 0.2238 0.039 Uiso 1 1 calc R
C55 C 0.2037(5) 0.0258(5) 0.2214(4) 0.0347(16) Uani 1 1 d .
H55A H 0.1618 -0.0145 0.2428 0.042 Uiso 1 1 calc R
C56 C 0.2926(5) -0.0807(4) 0.2210(4) 0.0293(14) Uani 1 1 d .
C57 C 0.4119(5) 0.0325(5) 0.1343(4) 0.0317(15) Uani 1 1 d .
C58 C 0.1696(5) 0.4446(4) 0.2967(3) 0.0270(14) Uani 1 1 d .
C59 C 0.1930(5) 0.4375(4) 0.3723(3) 0.0266(14) Uani 1 1 d .
C60 C 0.2422(5) 0.3807(5) 0.3836(4) 0.0337(16) Uani 1 1 d .
H60A H 0.2627 0.3803 0.4356 0.040 Uiso 1 1 calc R
C61 C 0.2620(5) 0.3245(5) 0.3202(4) 0.0331(15) Uani 1 1 d .
H61A H 0.2960 0.2866 0.3291 0.040 Uiso 1 1 calc R
C62 C 0.2313(4) 0.3239(4) 0.2423(4) 0.0255(13) Uani 1 1 d .
C63 C 0.1896(4) 0.3872(4) 0.2326(3) 0.0253(13) Uani 1 1 d .
H63A H 0.1743 0.3919 0.1818 0.030 Uiso 1 1 calc R
C64 C 0.1215(4) 0.5100(4) 0.2822(3) 0.0237(13) Uani 1 1 d .
C65 C 0.1616(5) 0.4854(5) 0.4409(3) 0.0287(14) Uani 1 1 d .
C66 C 0.2441(5) 0.2567(5) 0.1711(4) 0.0312(15) Uani 1 1 d .
O29 O 0.5696(15) 0.2919(15) -0.0059(10) 0.127(6) Uani 0.50 1 d P
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'
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
O12 Co1 O3 88.63(18) . .
O12 Co1 O10 91.11(17) . .
O3 Co1 O10 178.88(18) . .
O12 Co1 O1 173.54(17) . .
O3 Co1 O1 87.12(17) . .
O10 Co1 O1 93.24(16) . .
O12 Co1 N6 90.67(19) . 1_565
O3 Co1 N6 88.8(2) . 1_565
O10 Co1 N6 90.14(19) . 1_565
O1 Co1 N6 94.08(18) . 1_565
O12 Co1 N3 85.81(18) . .
O3 Co1 N3 93.1(2) . .
O10 Co1 N3 87.9(2) . .
O1 Co1 N3 89.58(17) . .
N6 Co1 N3 175.9(2) 1_565 .
O19 Co2 O19 180.000(1) 2_656 .
O19 Co2 O2 90.1(2) 2_656 2_656
O19 Co2 O2 89.9(2) . 2_656
O19 Co2 O2 89.9(2) 2_656 .
O19 Co2 O2 90.1(2) . .
O2 Co2 O2 180.0(3) 2_656 .
O19 Co2 O1 87.46(17) 2_656 2_656
O19 Co2 O1 92.54(17) . 2_656
O2 Co2 O1 61.73(15) 2_656 2_656
O2 Co2 O1 118.27(15) . 2_656
O19 Co2 O1 92.54(17) 2_656 .
O19 Co2 O1 87.46(17) . .
O2 Co2 O1 118.27(15) 2_656 .
O2 Co2 O1 61.73(15) . .
O1 Co2 O1 180.000(1) 2_656 .
O19 Co2 C39 88.4(2) 2_656 2_656
O19 Co2 C39 91.6(2) . 2_656
O2 Co2 C39 30.36(17) 2_656 2_656
O2 Co2 C39 149.64(17) . 2_656
O1 Co2 C39 31.37(17) 2_656 2_656
O1 Co2 C39 148.63(17) . 2_656
O19 Co2 C39 91.6(2) 2_656 .
O19 Co2 C39 88.4(2) . .
O2 Co2 C39 149.64(17) 2_656 .
O2 Co2 C39 30.36(17) . .
O1 Co2 C39 148.63(17) 2_656 .
O1 Co2 C39 31.37(17) . .
C39 Co2 C39 180.000(1) 2_656 .
O13 Co3 O13 180.0(4) 2_655 .
O13 Co3 O21 90.5(2) 2_655 .
O13 Co3 O21 89.5(2) . .
O13 Co3 O21 89.5(2) 2_655 2_655
O13 Co3 O21 90.5(2) . 2_655
O21 Co3 O21 180.0(4) . 2_655
O13 Co3 O20 93.4(2) 2_655 2_655
O13 Co3 O20 86.6(2) . 2_655
O21 Co3 O20 89.7(3) . 2_655
O21 Co3 O20 90.3(3) 2_655 2_655
O13 Co3 O20 86.6(2) 2_655 .
O13 Co3 O20 93.4(2) . .
O21 Co3 O20 90.3(3) . .
O21 Co3 O20 89.7(3) 2_655 .
O20 Co3 O20 180.0(4) 2_655 .
O23 Co4 O14 88.0(2) . .
O23 Co4 O5 165.50(17) . 1_465
O14 Co4 O5 93.62(16) . 1_465
O23 Co4 O22 85.12(18) . .
O14 Co4 O22 86.73(18) . .
O5 Co4 O22 80.58(17) 1_465 .
O23 Co4 O7 91.5(2) . 1_465
O14 Co4 O7 175.65(17) . 1_465
O5 Co4 O7 85.79(17) 1_465 1_465
O22 Co4 O7 88.92(17) . 1_465
O23 Co4 N9 94.12(18) . .
O14 Co4 N9 96.48(18) . .
O5 Co4 N9 100.01(17) 1_465 .
O22 Co4 N9 176.68(18) . .
O7 Co4 N9 87.86(17) 1_465 .
O25 Co5 O15 166.36(16) . .
O25 Co5 O6 86.84(18) . 1_465
O15 Co5 O6 93.18(16) . 1_465
O25 Co5 O16 92.63(18) . .
O15 Co5 O16 86.43(16) . .
O6 Co5 O16 176.16(16) 1_465 .
O25 Co5 N12 94.63(18) . .
O15 Co5 N12 98.98(17) . .
O6 Co5 N12 93.50(18) 1_465 .
O16 Co5 N12 90.34(18) . .
O25 Co5 O24 86.95(18) . .
O15 Co5 O24 79.43(17) . .
O6 Co5 O24 87.38(17) 1_465 .
O16 Co5 O24 88.80(17) . .
N12 Co5 O24 178.2(2) . .
C39 O1 Co1 129.5(4) . .
C39 O1 Co2 86.4(4) . .
Co1 O1 Co2 128.4(2) . .
C39 O2 Co2 91.7(4) . .
C40 O3 Co1 119.2(4) . .
C47 O5 Co4 127.0(4) . 1_645
C47 O6 Co5 122.4(4) . 1_645
C48 O7 Co4 118.1(4) . 1_645
C56 O10 Co1 112.5(4) . .
C57 O12 Co1 135.9(4) . .
C57 O13 Co3 129.8(4) . .
C64 O14 Co4 121.2(4) . .
C64 O15 Co5 126.7(4) . .
C65 O16 Co5 115.6(3) . .
Co2 O19 H1W 122(4) . .
Co2 O19 H2W 119(4) . .
H1W O19 H2W 112(3) . .
Co3 O20 H3W 120(2) . .
Co3 O20 H4W 104.5(19) . .
H3W O20 H4W 113(3) . .
Co3 O21 H5W 106(7) . .
Co3 O21 H6W 113(6) . .
H5W O21 H6W 108(3) . .
Co4 O22 H7W 114(5) . .
Co4 O22 H8W 118(5) . .
H7W O22 H8W 93(6) . .
Co4 O23 H9W 134(5) . .
Co4 O23 H10W 125(5) . .
H9W O23 H10W 94(7) . .
Co5 O24 H11W 105.4(18) . .
Co5 O24 H12W 114(2) . .
H11W O24 H12W 113(3) . .
Co5 O25 H13W 125(5) . .
Co5 O25 H14W 119(5) . .
H13W O25 H14W 110(7) . .
H15W O26 H16W 110(3) . .
H17W O27 H18W 109(3) . .
H19W O28 H20W 110(3) . .
C14 N1 N2 108.8(5) . .
C14 N1 C7 129.8(6) . .
N2 N1 C7 121.4(6) . .
C13 N2 N1 102.7(6) . .
C14 N3 C13 101.7(6) . .
C14 N3 Co1 129.2(5) . .
C13 N3 Co1 129.0(4) . .
C16 N4 N5 109.8(5) . .
C16 N4 C10 126.0(7) . .
N5 N4 C10 123.8(6) . .
C15 N5 N4 102.9(6) . .
C16 N6 C15 102.7(6) . .
C16 N6 Co1 124.0(5) . 1_545
C15 N6 Co1 132.0(4) . 1_545
C24 N7 N8 109.5(5) . .
C24 N7 C20 127.6(5) . .
N8 N7 C20 122.2(5) . .
C23 N8 N7 103.0(5) . .
C24 N9 C23 102.2(5) . .
C24 N9 Co4 131.6(4) . .
C23 N9 Co4 126.2(4) . .
C32 N10 N11 109.5(5) . .
C32 N10 C28 128.5(5) . .
N11 N10 C28 121.4(5) . .
C31 N11 N10 102.6(5) . .
C32 N12 C31 102.6(5) . .
C32 N12 Co5 130.6(4) . .
C31 N12 Co5 126.7(4) . .
C6 C1 C2 119.3(6) . .
C6 C1 C7 120.2(6) . .
C2 C1 C7 120.5(6) . .
C1 C2 C3 119.8(7) . .
C1 C2 C8 121.1(6) . .
C3 C2 C8 119.1(7) . .
C4 C3 C2 119.6(7) . .
C4 C3 C9 120.5(6) . .
C2 C3 C9 119.9(7) . .
C3 C4 C5 120.7(6) . .
C3 C4 C10 118.1(7) . .
C5 C4 C10 120.6(7) . .
C6 C5 C4 119.4(7) . .
C6 C5 C11 119.8(7) . .
C4 C5 C11 120.8(7) . .
C5 C6 C1 121.1(7) . .
C5 C6 C12 119.1(7) . .
C1 C6 C12 119.8(6) . .
N1 C7 C1 112.8(5) . .
N1 C7 H7A 109.0 . .
C1 C7 H7A 109.0 . .
N1 C7 H7B 109.0 . .
C1 C7 H7B 109.0 . .
H7A C7 H7B 107.8 . .
C2 C8 H8A 109.5 . .
C2 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C2 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C3 C9 H9A 109.5 . .
C3 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C3 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
N4 C10 C4 115.6(6) . .
N4 C10 H10A 108.4 . .
C4 C10 H10A 108.4 . .
N4 C10 H10B 108.4 . .
C4 C10 H10B 108.4 . .
H10A C10 H10B 107.4 . .
C5 C11 H11A 109.5 . .
C5 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C5 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C6 C12 H12A 109.5 . .
C6 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C6 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
N2 C13 N3 115.2(6) . .
N2 C13 H13A 122.4 . .
N3 C13 H13A 122.4 . .
N1 C14 N3 111.6(6) . .
N1 C14 H14A 124.2 . .
N3 C14 H14A 124.2 . .
N5 C15 N6 114.3(7) . .
N5 C15 H15A 122.8 . .
N6 C15 H15A 122.8 . .
N4 C16 N6 110.3(7) . .
N4 C16 H16A 124.8 . .
N6 C16 H16A 124.8 . .
C19 C17 C18 120.9(6) 2_576 .
C19 C17 C20 118.8(6) 2_576 .
C18 C17 C20 120.0(6) . .
C19 C18 C17 118.8(6) . .
C19 C18 C21 119.6(6) . .
C17 C18 C21 121.5(6) . .
C18 C19 C17 120.2(6) . 2_576
C18 C19 C22 121.3(6) . .
C17 C19 C22 118.5(6) 2_576 .
N7 C20 C17 116.0(5) . .
N7 C20 H20A 108.3 . .
C17 C20 H20A 108.3 . .
N7 C20 H20B 108.3 . .
C17 C20 H20B 108.3 . .
H20A C20 H20B 107.4 . .
C18 C21 H21A 109.5 . .
C18 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C18 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C19 C22 H22A 109.5 . .
C19 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C19 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
N8 C23 N9 114.3(5) . .
N8 C23 H23A 122.9 . .
N9 C23 H23A 122.9 . .
N7 C24 N9 111.0(5) . .
N7 C24 H24A 124.5 . .
N9 C24 H24A 124.5 . .
C27 C25 C26 119.9(7) 2 .
C27 C25 C28 119.8(6) 2 .
C26 C25 C28 120.1(7) . .
C27 C26 C25 120.4(7) . .
C27 C26 C29 119.3(7) . .
C25 C26 C29 120.2(7) . .
C26 C27 C25 119.5(6) . 2
C26 C27 C30 120.3(7) . .
C25 C27 C30 120.2(7) 2 .
N10 C28 C25 115.5(6) . .
N10 C28 H28A 108.4 . .
C25 C28 H28A 108.4 . .
N10 C28 H28B 108.4 . .
C25 C28 H28B 108.4 . .
H28A C28 H28B 107.5 . .
C26 C29 H29A 109.5 . .
C26 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C26 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C27 C30 H30A 109.5 . .
C27 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C27 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
N11 C31 N12 114.7(6) . .
N11 C31 H31A 122.6 . .
N12 C31 H31A 122.6 . .
N10 C32 N12 110.5(5) . .
N10 C32 H32A 124.8 . .
N12 C32 H32A 124.8 . .
C38 C33 C34 117.8(6) . .
C38 C33 C39 118.6(5) . .
C34 C33 C39 123.6(5) . .
C35 C34 C33 120.7(5) . .
C35 C34 C40 117.1(5) . .
C33 C34 C40 122.2(6) . .
C36 C35 C34 121.0(6) . .
C36 C35 H35A 119.5 . .
C34 C35 H35A 119.5 . .
C35 C36 C37 119.7(6) . .
C35 C36 H36A 120.2 . .
C37 C36 H36A 120.2 . .
C38 C37 C36 119.6(5) . .
C38 C37 C49 118.4(5) . .
C36 C37 C49 121.9(5) . .
C37 C38 C33 120.9(5) . .
C37 C38 H38A 119.6 . .
C33 C38 H38A 119.6 . .
O2 C39 O1 120.1(6) . .
O2 C39 C33 119.4(5) . .
O1 C39 C33 120.5(5) . .
O2 C39 Co2 57.9(3) . .
O1 C39 Co2 62.2(3) . .
C33 C39 Co2 177.3(4) . .
O4 C40 O3 125.9(6) . .
O4 C40 C34 116.7(6) . .
O3 C40 C34 117.3(6) . .
C46 C41 C42 120.3(6) . .
C46 C41 C47 118.9(5) . .
C42 C41 C47 120.8(5) . .
C43 C42 C41 117.6(6) . .
C43 C42 C48 117.8(5) . .
C41 C42 C48 124.5(6) . .
C44 C43 C42 121.9(6) . .
C44 C43 H43A 119.0 . .
C42 C43 H43A 119.0 . .
C43 C44 C45 119.8(6) . .
C43 C44 H44A 120.1 . .
C45 C44 H44A 120.1 . .
C46 C45 C44 119.0(5) . .
C46 C45 C49 118.7(5) . .
C44 C45 C49 122.2(6) . .
C41 C46 C45 120.9(5) . .
C41 C46 H46A 119.5 . .
C45 C46 H46A 119.5 . .
O5 C47 O6 124.3(6) . .
O5 C47 C41 119.9(5) . .
O6 C47 C41 115.8(5) . .
O8 C48 O7 124.1(6) . .
O8 C48 C42 119.5(6) . .
O7 C48 C42 116.3(6) . .
O9 C49 C45 121.2(6) . .
O9 C49 C37 120.5(5) . .
C45 C49 C37 118.2(5) . .
C55 C50 C51 119.0(6) . .
C55 C50 C56 117.0(5) . .
C51 C50 C56 123.8(6) . .
C52 C51 C50 118.9(6) . .
C52 C51 C57 119.3(5) . .
C50 C51 C57 121.9(5) . .
C53 C52 C51 121.4(6) . .
C53 C52 H52A 119.3 . .
C51 C52 H52A 119.3 . .
C52 C53 C54 118.6(6) . .
C52 C53 C66 119.2(5) . .
C54 C53 C66 122.2(6) . .
C55 C54 C53 120.4(6) . .
C55 C54 H54A 119.8 . .
C53 C54 H54A 119.8 . .
C54 C55 C50 121.2(6) . .
C54 C55 H55A 119.4 . .
C50 C55 H55A 119.4 . .
O11 C56 O10 126.4(6) . .
O11 C56 C50 115.6(6) . .
O10 C56 C50 117.9(5) . .
O13 C57 O12 122.8(6) . .
O13 C57 C51 116.9(6) . .
O12 C57 C51 120.2(5) . .
C63 C58 C59 119.0(6) . .
C63 C58 C64 119.1(5) . .
C59 C58 C64 121.8(5) . .
C60 C59 C58 119.3(6) . .
C60 C59 C65 118.2(5) . .
C58 C59 C65 122.4(6) . .
C61 C60 C59 121.1(6) . .
C61 C60 H60A 119.4 . .
C59 C60 H60A 119.4 . .
C60 C61 C62 120.1(6) . .
C60 C61 H61A 120.0 . .
C62 C61 H61A 120.0 . .
C63 C62 C61 118.8(6) . .
C63 C62 C66 120.3(5) . .
C61 C62 C66 120.9(6) . .
C62 C63 C58 121.2(6) . .
C62 C63 H63A 119.4 . .
C58 C63 H63A 119.4 . .
O15 C64 O14 124.7(5) . .
O15 C64 C58 119.1(5) . .
O14 C64 C58 116.1(5) . .
O17 C65 O16 124.9(6) . .
O17 C65 C59 119.2(6) . .
O16 C65 C59 115.7(5) . .
O18 C66 C53 121.9(6) . .
O18 C66 C62 121.6(6) . .
C53 C66 C62 116.5(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O12 2.086(5) .
Co1 O3 2.094(5) .
Co1 O10 2.102(4) .
Co1 O1 2.151(4) .
Co1 N6 2.153(5) 1_565
Co1 N3 2.158(5) .
Co2 O19 2.053(5) 2_656
Co2 O19 2.053(5) .
Co2 O2 2.089(4) 2_656
Co2 O2 2.089(4) .
Co2 O1 2.185(4) 2_656
Co2 O1 2.185(4) .
Co2 C39 2.465(7) 2_656
Co2 C39 2.465(7) .
Co3 O13 2.060(5) 2_655
Co3 O13 2.060(5) .
Co3 O21 2.079(7) .
Co3 O21 2.079(7) 2_655
Co3 O20 2.103(6) 2_655
Co3 O20 2.103(6) .
Co4 O23 2.046(5) .
Co4 O14 2.062(4) .
Co4 O5 2.081(4) 1_465
Co4 O22 2.130(4) .
Co4 O7 2.134(4) 1_465
Co4 N9 2.161(5) .
Co5 O25 2.054(5) .
Co5 O15 2.070(4) .
Co5 O6 2.072(4) 1_465
Co5 O16 2.127(4) .
Co5 N12 2.132(5) .
Co5 O24 2.135(4) .
O1 C39 1.286(7) .
O2 C39 1.247(7) .
O3 C40 1.275(8) .
O4 C40 1.244(8) .
O5 C47 1.250(7) .
O5 Co4 2.081(4) 1_645
O6 C47 1.267(7) .
O6 Co5 2.072(4) 1_645
O7 C48 1.274(8) .
O7 Co4 2.134(4) 1_645
O8 C48 1.248(8) .
O9 C49 1.221(7) .
O10 C56 1.286(8) .
O11 C56 1.223(7) .
O12 C57 1.253(7) .
O13 C57 1.248(7) .
O14 C64 1.261(7) .
O15 C64 1.249(7) .
O16 C65 1.280(8) .
O17 C65 1.243(7) .
O18 C66 1.213(7) .
O19 H1W 0.84(2) .
O19 H2W 0.84(2) .
O20 H3W 0.847(19) .
O20 H4W 0.85(2) .
O21 H5W 0.86(2) .
O21 H6W 0.86(2) .
O22 H7W 0.86(2) .
O22 H8W 0.84(2) .
O23 H9W 0.85(2) .
O23 H10W 0.85(2) .
O24 H11W 0.838(19) .
O24 H12W 0.849(19) .
O25 H13W 0.84(2) .
O25 H14W 0.85(2) .
O26 H15W 0.85(2) .
O26 H16W 0.85(2) .
O27 H17W 0.86(2) .
O27 H18W 0.86(2) .
O28 H19W 0.86(2) .
O28 H20W 0.87(2) .
N1 C14 1.321(8) .
N1 N2 1.377(8) .
N1 C7 1.467(8) .
N2 C13 1.301(9) .
N3 C14 1.325(8) .
N3 C13 1.368(9) .
N4 C16 1.319(9) .
N4 N5 1.370(9) .
N4 C10 1.482(8) .
N5 C15 1.310(8) .
N6 C16 1.337(8) .
N6 C15 1.364(9) .
N6 Co1 2.153(5) 1_545
N7 C24 1.321(7) .
N7 N8 1.372(7) .
N7 C20 1.477(7) .
N8 C23 1.313(8) .
N9 C24 1.334(7) .
N9 C23 1.373(8) .
N10 C32 1.326(8) .
N10 N11 1.366(7) .
N10 C28 1.470(7) .
N11 C31 1.312(8) .
N12 C32 1.329(7) .
N12 C31 1.357(8) .
C1 C6 1.401(9) .
C1 C2 1.413(10) .
C1 C7 1.500(9) .
C2 C3 1.413(10) .
C2 C8 1.502(10) .
C3 C4 1.400(10) .
C3 C9 1.520(11) .
C4 C5 1.400(11) .
C4 C10 1.524(9) .
C5 C6 1.396(10) .
C5 C11 1.486(10) .
C6 C12 1.532(10) .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C8 H8C 0.9700 .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C9 H9C 0.9700 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C11 H11C 0.9700 .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C12 H12C 0.9700 .
C13 H13A 0.9400 .
C14 H14A 0.9400 .
C15 H15A 0.9400 .
C16 H16A 0.9400 .
C17 C19 1.401(9) 2_576
C17 C18 1.412(9) .
C17 C20 1.536(9) .
C18 C19 1.396(9) .
C18 C21 1.505(9) .
C19 C17 1.401(9) 2_576
C19 C22 1.514(8) .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C21 H21C 0.9700 .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C22 H22C 0.9700 .
C23 H23A 0.9400 .
C24 H24A 0.9400 .
C25 C27 1.388(10) 2
C25 C26 1.409(9) .
C25 C28 1.529(10) .
C26 C27 1.382(11) .
C26 C29 1.522(10) .
C27 C25 1.388(10) 2
C27 C30 1.503(9) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C29 H29C 0.9700 .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C30 H30C 0.9700 .
C31 H31A 0.9400 .
C32 H32A 0.9400 .
C33 C38 1.403(8) .
C33 C34 1.405(8) .
C33 C39 1.492(9) .
C34 C35 1.378(9) .
C34 C40 1.519(8) .
C35 C36 1.372(8) .
C35 H35A 0.9400 .
C36 C37 1.397(8) .
C36 H36A 0.9400 .
C37 C38 1.391(9) .
C37 C49 1.492(8) .
C38 H38A 0.9400 .
C41 C46 1.379(8) .
C41 C42 1.413(8) .
C41 C47 1.499(8) .
C42 C43 1.396(9) .
C42 C48 1.508(9) .
C43 C44 1.366(9) .
C43 H43A 0.9400 .
C44 C45 1.406(8) .
C44 H44A 0.9400 .
C45 C46 1.385(8) .
C45 C49 1.489(8) .
C46 H46A 0.9400 .
C50 C55 1.398(9) .
C50 C51 1.402(8) .
C50 C56 1.509(8) .
C51 C52 1.391(8) .
C51 C57 1.493(9) .
C52 C53 1.390(9) .
C52 H52A 0.9400 .
C53 C54 1.398(8) .
C53 C66 1.491(9) .
C54 C55 1.361(9) .
C54 H54A 0.9400 .
C55 H55A 0.9400 .
C58 C63 1.397(8) .
C58 C59 1.402(8) .
C58 C64 1.499(8) .
C59 C60 1.378(9) .
C59 C65 1.509(9) .
C60 C61 1.378(9) .
C60 H60A 0.9400 .
C61 C62 1.402(8) .
C61 H61A 0.9400 .
C62 C63 1.377(8) .
C62 C66 1.491(9) .
C63 H63A 0.9400 .
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
O19 H1W O10 0.84(2) 2.00(3) 2.745(6) 147(5) .
O19 H2W O26 0.84(2) 1.86(2) 2.698(7) 172(7) .
O20 H3W O12 0.847(19) 2.10(4) 2.709(7) 129(4) .
O20 H4W O13 0.85(2) 2.57(4) 2.856(7) 101(3) 2_655
O21 H5W O28 0.86(2) 1.76(2) 2.618(10) 176(9) .
O21 H6W O27 0.86(2) 2.04(5) 2.830(10) 152(9) .
O22 H7W O27 0.86(2) 2.42(3) 3.246(9) 162(6) 1_455
O22 H8W O7 0.84(2) 1.92(3) 2.744(6) 166(7) 2_655
O23 H9W O8 0.85(2) 1.93(2) 2.780(7) 173(8) 2_655
O23 H10W O11 0.85(2) 1.78(4) 2.575(6) 156(8) 1_565
O24 H11W O15 0.838(19) 2.40(3) 2.687(6) 101(2) .
O24 H12W O16 0.849(19) 1.821(18) 2.666(6) 174(3) 2_566
O25 H13W O4 0.84(2) 1.83(3) 2.651(6) 166(7) 1_455
O25 H14W O17 0.85(2) 1.91(3) 2.730(6) 163(7) 2_566
O26 H15W O4 0.85(2) 2.01(3) 2.837(8) 164(8) 2_656
O26 H16W O17 0.85(2) 2.18(5) 2.896(7) 142(7) 1_545
O27 H17W O8 0.86(2) 2.32(5) 3.052(9) 143(8) 1_565
O27 H18W O11 0.86(2) 2.14(6) 2.838(8) 138(7) 2_655
O28 H19W O3 0.86(2) 2.14(2) 2.949(8) 157(2) .
O28 H20W O6 0.87(2) 2.11(5) 2.869(7) 146(7) 1_565
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O3 Co1 O1 C39 -72.3(5) . .
O10 Co1 O1 C39 108.7(5) . .
N6 Co1 O1 C39 -160.9(5) 1_565 .
N3 Co1 O1 C39 20.8(5) . .
O3 Co1 O1 Co2 164.2(3) . .
O10 Co1 O1 Co2 -14.7(2) . .
N6 Co1 O1 Co2 75.7(3) 1_565 .
N3 Co1 O1 Co2 -102.6(3) . .
O19 Co2 O1 C39 89.0(4) 2_656 .
O19 Co2 O1 C39 -91.0(4) . .
O2 Co2 O1 C39 -179.6(3) 2_656 .
O2 Co2 O1 C39 0.4(3) . .
C39 Co2 O1 C39 180.000(3) 2_656 .
O19 Co2 O1 Co1 -131.3(3) 2_656 .
O19 Co2 O1 Co1 48.7(3) . .
O2 Co2 O1 Co1 -39.8(3) 2_656 .
O2 Co2 O1 Co1 140.2(3) . .
C39 Co2 O1 Co1 -40.2(5) 2_656 .
C39 Co2 O1 Co1 139.8(5) . .
O19 Co2 O2 C39 -93.4(4) 2_656 .
O19 Co2 O2 C39 86.6(4) . .
O1 Co2 O2 C39 179.6(3) 2_656 .
O1 Co2 O2 C39 -0.4(3) . .
C39 Co2 O2 C39 180.000(3) 2_656 .
O12 Co1 O3 C40 -170.4(5) . .
O1 Co1 O3 C40 4.7(5) . .
N6 Co1 O3 C40 98.8(5) 1_565 .
N3 Co1 O3 C40 -84.7(5) . .
O12 Co1 O10 C56 1.7(4) . .
O1 Co1 O10 C56 -173.5(4) . .
N6 Co1 O10 C56 92.4(4) 1_565 .
N3 Co1 O10 C56 -84.0(4) . .
O3 Co1 O12 C57 -113.6(6) . .
O10 Co1 O12 C57 65.3(6) . .
N6 Co1 O12 C57 -24.9(6) 1_565 .
N3 Co1 O12 C57 153.1(6) . .
O21 Co3 O13 C57 -114.8(7) . .
O21 Co3 O13 C57 65.2(7) 2_655 .
O20 Co3 O13 C57 155.5(7) 2_655 .
O20 Co3 O13 C57 -24.5(7) . .
O23 Co4 O14 C64 173.0(4) . .
O5 Co4 O14 C64 -21.4(4) 1_465 .
O22 Co4 O14 C64 -101.7(4) . .
N9 Co4 O14 C64 79.1(4) . .
O25 Co5 O15 C64 167.8(7) . .
O6 Co5 O15 C64 -102.5(5) 1_465 .
O16 Co5 O15 C64 81.3(5) . .
N12 Co5 O15 C64 -8.4(5) . .
O24 Co5 O15 C64 170.8(5) . .
O25 Co5 O16 C65 -172.4(4) . .
O15 Co5 O16 C65 -6.0(4) . .
N12 Co5 O16 C65 93.0(4) . .
O24 Co5 O16 C65 -85.5(4) . .
C14 N1 N2 C13 -0.6(7) . .
C7 N1 N2 C13 179.5(6) . .
O12 Co1 N3 C14 -111.0(6) . .
O3 Co1 N3 C14 160.6(6) . .
O10 Co1 N3 C14 -19.7(6) . .
O1 Co1 N3 C14 73.5(6) . .
O12 Co1 N3 C13 74.0(6) . .
O3 Co1 N3 C13 -14.4(6) . .
O10 Co1 N3 C13 165.3(6) . .
O1 Co1 N3 C13 -101.5(6) . .
C16 N4 N5 C15 -1.1(8) . .
C10 N4 N5 C15 -173.3(6) . .
C24 N7 N8 C23 0.4(7) . .
C20 N7 N8 C23 171.2(6) . .
O23 Co4 N9 C24 -108.3(6) . .
O14 Co4 N9 C24 -19.9(6) . .
O5 Co4 N9 C24 75.0(6) 1_465 .
O7 Co4 N9 C24 160.3(6) 1_465 .
O23 Co4 N9 C23 72.1(5) . .
O14 Co4 N9 C23 160.5(5) . .
O5 Co4 N9 C23 -104.7(5) 1_465 .
O7 Co4 N9 C23 -19.3(5) 1_465 .
C32 N10 N11 C31 -0.5(8) . .
C28 N10 N11 C31 -172.4(6) . .
O25 Co5 N12 C32 110.9(6) . .
O15 Co5 N12 C32 -70.0(6) . .
O6 Co5 N12 C32 23.8(6) 1_465 .
O16 Co5 N12 C32 -156.5(6) . .
O25 Co5 N12 C31 -68.6(6) . .
O15 Co5 N12 C31 110.5(5) . .
O6 Co5 N12 C31 -155.7(5) 1_465 .
O16 Co5 N12 C31 24.1(6) . .
C6 C1 C2 C3 2.8(10) . .
C7 C1 C2 C3 -174.4(6) . .
C6 C1 C2 C8 -177.3(6) . .
C7 C1 C2 C8 5.5(10) . .
C1 C2 C3 C4 -3.0(10) . .
C8 C2 C3 C4 177.1(6) . .
C1 C2 C3 C9 176.1(6) . .
C8 C2 C3 C9 -3.8(10) . .
C2 C3 C4 C5 -0.2(10) . .
C9 C3 C4 C5 -179.3(6) . .
C2 C3 C4 C10 -171.4(6) . .
C9 C3 C4 C10 9.5(9) . .
C3 C4 C5 C6 3.7(10) . .
C10 C4 C5 C6 174.6(6) . .
C3 C4 C5 C11 -176.5(6) . .
C10 C4 C5 C11 -5.6(10) . .
C4 C5 C6 C1 -4.0(10) . .
C11 C5 C6 C1 176.3(6) . .
C4 C5 C6 C12 177.7(6) . .
C11 C5 C6 C12 -2.0(9) . .
C2 C1 C6 C5 0.7(9) . .
C7 C1 C6 C5 177.9(6) . .
C2 C1 C6 C12 179.0(6) . .
C7 C1 C6 C12 -3.8(9) . .
C14 N1 C7 C1 -118.6(8) . .
N2 N1 C7 C1 61.2(8) . .
C6 C1 C7 N1 78.2(8) . .
C2 C1 C7 N1 -104.6(7) . .
C16 N4 C10 C4 127.3(8) . .
N5 N4 C10 C4 -61.8(10) . .
C3 C4 C10 N4 -90.2(8) . .
C5 C4 C10 N4 98.6(8) . .
N1 N2 C13 N3 0.5(8) . .
C14 N3 C13 N2 -0.2(8) . .
Co1 N3 C13 N2 175.8(5) . .
N2 N1 C14 N3 0.6(7) . .
C7 N1 C14 N3 -179.6(6) . .
C13 N3 C14 N1 -0.2(7) . .
Co1 N3 C14 N1 -176.3(4) . .
N4 N5 C15 N6 0.8(8) . .
C16 N6 C15 N5 -0.2(8) . .
Co1 N6 C15 N5 -166.9(5) 1_545 .
N5 N4 C16 N6 1.0(8) . .
C10 N4 C16 N6 173.0(6) . .
C15 N6 C16 N4 -0.5(8) . .
Co1 N6 C16 N4 167.6(4) 1_545 .
C19 C17 C18 C19 1.8(10) 2_576 .
C20 C17 C18 C19 -171.3(5) . .
C19 C17 C18 C21 -177.6(6) 2_576 .
C20 C17 C18 C21 9.3(9) . .
C17 C18 C19 C17 -1.8(10) . 2_576
C21 C18 C19 C17 177.6(6) . 2_576
C17 C18 C19 C22 178.1(6) . .
C21 C18 C19 C22 -2.5(9) . .
C24 N7 C20 C17 -141.4(6) . .
N8 N7 C20 C17 49.5(8) . .
C19 C17 C20 N7 89.1(7) 2_576 .
C18 C17 C20 N7 -97.6(7) . .
N7 N8 C23 N9 -0.3(7) . .
C24 N9 C23 N8 0.1(7) . .
Co4 N9 C23 N8 179.8(4) . .
N8 N7 C24 N9 -0.4(7) . .
C20 N7 C24 N9 -170.6(6) . .
C23 N9 C24 N7 0.2(7) . .
Co4 N9 C24 N7 -179.5(4) . .
C27 C25 C26 C27 -4.7(12) 2 .
C28 C25 C26 C27 171.2(6) . .
C27 C25 C26 C29 177.3(7) 2 .
C28 C25 C26 C29 -6.8(10) . .
C25 C26 C27 C25 4.7(12) . 2
C29 C26 C27 C25 -177.3(7) . 2
C25 C26 C27 C30 -177.0(7) . .
C29 C26 C27 C30 1.0(11) . .
C32 N10 C28 C25 129.2(7) . .
N11 N10 C28 C25 -60.6(9) . .
C27 C25 C28 N10 -88.9(8) 2 .
C26 C25 C28 N10 95.2(8) . .
N10 N11 C31 N12 1.2(8) . .
C32 N12 C31 N11 -1.5(8) . .
Co5 N12 C31 N11 178.1(5) . .
N11 N10 C32 N12 -0.4(8) . .
C28 N10 C32 N12 170.8(6) . .
C31 N12 C32 N10 1.0(7) . .
Co5 N12 C32 N10 -178.5(4) . .
C38 C33 C34 C35 -2.0(9) . .
C39 C33 C34 C35 176.1(6) . .
C38 C33 C34 C40 177.1(6) . .
C39 C33 C34 C40 -4.8(9) . .
C33 C34 C35 C36 3.9(9) . .
C40 C34 C35 C36 -175.2(6) . .
C34 C35 C36 C37 -0.6(9) . .
C35 C36 C37 C38 -4.5(9) . .
C35 C36 C37 C49 177.0(6) . .
C36 C37 C38 C33 6.4(9) . .
C49 C37 C38 C33 -175.0(5) . .
C34 C33 C38 C37 -3.2(8) . .
C39 C33 C38 C37 178.6(5) . .
Co2 O2 C39 O1 0.8(6) . .
Co2 O2 C39 C33 179.7(5) . .
Co1 O1 C39 O2 -139.8(5) . .
Co2 O1 C39 O2 -0.7(6) . .
Co1 O1 C39 C33 41.2(8) . .
Co2 O1 C39 C33 -179.7(5) . .
Co1 O1 C39 Co2 -139.1(4) . .
C38 C33 C39 O2 25.7(8) . .
C34 C33 C39 O2 -152.4(6) . .
C38 C33 C39 O1 -155.3(6) . .
C34 C33 C39 O1 26.6(9) . .
O19 Co2 C39 O2 87.0(4) 2_656 .
O19 Co2 C39 O2 -93.0(4) . .
O2 Co2 C39 O2 180.000(4) 2_656 .
O1 Co2 C39 O2 -0.8(6) 2_656 .
O1 Co2 C39 O2 179.2(6) . .
O19 Co2 C39 O1 -92.2(3) 2_656 .
O19 Co2 C39 O1 87.8(3) . .
O2 Co2 C39 O1 0.8(6) 2_656 .
O2 Co2 C39 O1 -179.2(6) . .
O1 Co2 C39 O1 180.000(4) 2_656 .
Co1 O3 C40 O4 -111.9(6) . .
Co1 O3 C40 C34 71.7(7) . .
C35 C34 C40 O4 -80.1(8) . .
C33 C34 C40 O4 100.8(7) . .
C35 C34 C40 O3 96.6(7) . .
C33 C34 C40 O3 -82.5(8) . .
C46 C41 C42 C43 -6.0(9) . .
C47 C41 C42 C43 175.6(6) . .
C46 C41 C42 C48 170.3(6) . .
C47 C41 C42 C48 -8.1(9) . .
C41 C42 C43 C44 5.8(10) . .
C48 C42 C43 C44 -170.7(6) . .
C42 C43 C44 C45 -0.1(11) . .
C43 C44 C45 C46 -5.5(10) . .
C43 C44 C45 C49 174.3(6) . .
C42 C41 C46 C45 0.5(9) . .
C47 C41 C46 C45 178.9(5) . .
C44 C45 C46 C41 5.3(9) . .
C49 C45 C46 C41 -174.5(5) . .
Co4 O5 C47 O6 -129.8(5) 1_645 .
Co4 O5 C47 C41 50.3(7) 1_645 .
Co5 O6 C47 O5 45.6(7) 1_645 .
Co5 O6 C47 C41 -134.6(4) 1_645 .
C46 C41 C47 O5 -153.2(6) . .
C42 C41 C47 O5 25.3(8) . .
C46 C41 C47 O6 27.0(8) . .
C42 C41 C47 O6 -154.6(5) . .
Co4 O7 C48 O8 -114.3(6) 1_645 .
Co4 O7 C48 C42 69.6(6) 1_645 .
C43 C42 C48 O8 -78.2(8) . .
C41 C42 C48 O8 105.5(8) . .
C43 C42 C48 O7 98.0(7) . .
C41 C42 C48 O7 -78.3(8) . .
C46 C45 C49 O9 -26.7(9) . .
C44 C45 C49 O9 153.5(6) . .
C46 C45 C49 C37 152.6(6) . .
C44 C45 C49 C37 -27.1(9) . .
C38 C37 C49 O9 -34.6(8) . .
C36 C37 C49 O9 144.0(6) . .
C38 C37 C49 C45 146.1(6) . .
C36 C37 C49 C45 -35.3(8) . .
C55 C50 C51 C52 5.5(9) . .
C56 C50 C51 C52 -179.3(6) . .
C55 C50 C51 C57 -175.1(6) . .
C56 C50 C51 C57 0.0(9) . .
C50 C51 C52 C53 1.1(9) . .
C57 C51 C52 C53 -178.3(5) . .
C51 C52 C53 C54 -6.4(9) . .
C51 C52 C53 C66 171.4(6) . .
C52 C53 C54 C55 5.2(9) . .
C66 C53 C54 C55 -172.5(6) . .
C53 C54 C55 C50 1.4(10) . .
C51 C50 C55 C54 -6.8(9) . .
C56 C50 C55 C54 177.7(6) . .
Co1 O10 C56 O11 105.9(7) . .
Co1 O10 C56 C50 -77.0(6) . .
C55 C50 C56 O11 82.2(7) . .
C51 C50 C56 O11 -93.1(8) . .
C55 C50 C56 O10 -95.2(7) . .
C51 C50 C56 O10 89.5(7) . .
Co3 O13 C57 O12 15.1(10) . .
Co3 O13 C57 C51 -163.7(5) . .
Co1 O12 C57 O13 145.0(5) . .
Co1 O12 C57 C51 -36.2(9) . .
C52 C51 C57 O13 -27.0(9) . .
C50 C51 C57 O13 153.7(6) . .
C52 C51 C57 O12 154.2(6) . .
C50 C51 C57 O12 -25.2(9) . .
C63 C58 C59 C60 5.1(9) . .
C64 C58 C59 C60 -176.4(6) . .
C63 C58 C59 C65 -171.8(6) . .
C64 C58 C59 C65 6.7(9) . .
C58 C59 C60 C61 -5.0(10) . .
C65 C59 C60 C61 172.0(6) . .
C59 C60 C61 C62 -0.4(10) . .
C60 C61 C62 C63 5.6(9) . .
C60 C61 C62 C66 -174.8(6) . .
C61 C62 C63 C58 -5.5(9) . .
C66 C62 C63 C58 174.9(6) . .
C59 C58 C63 C62 0.2(9) . .
C64 C58 C63 C62 -178.3(5) . .
Co5 O15 C64 O14 132.8(5) . .
Co5 O15 C64 C58 -49.8(7) . .
Co4 O14 C64 O15 -40.1(7) . .
Co4 O14 C64 C58 142.4(4) . .
C63 C58 C64 O15 153.2(5) . .
C59 C58 C64 O15 -25.3(8) . .
C63 C58 C64 O14 -29.2(8) . .
C59 C58 C64 O14 152.3(6) . .
Co5 O16 C65 O17 113.7(6) . .
Co5 O16 C65 C59 -72.4(6) . .
C60 C59 C65 O17 80.3(7) . .
C58 C59 C65 O17 -102.9(7) . .
C60 C59 C65 O16 -94.0(7) . .
C58 C59 C65 O16 82.8(7) . .
C52 C53 C66 O18 40.0(9) . .
C54 C53 C66 O18 -142.2(7) . .
C52 C53 C66 C62 -139.3(6) . .
C54 C53 C66 C62 38.5(8) . .
C63 C62 C66 O18 24.8(9) . .
C61 C62 C66 O18 -154.8(6) . .
C63 C62 C66 C53 -155.9(6) . .
C61 C62 C66 C53 24.5(9) . .
