#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:50:37 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179992 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/86/7028630.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_7028630
loop_
_publ_author_name
'Yang, Peng'
'Wang, Meng-Si'
'Shen, Jin-Jin'
'Li, Ming-Xing'
'Wang, Zhao-Xi'
'Shao, Min'
'He, Xiang'
_publ_section_title
;
 Seven novel coordination polymers constructed by rigid
 4-(4-carboxyphenyl)-terpyridine ligands: synthesis, structural diversity,
 luminescence and magnetic properties.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1460
_journal_page_last               1470
_journal_paper_doi               10.1039/c3dt52500g
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C92 H64 Co4 N12 O18'
_chemical_formula_weight         1861.27
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                113.8660(10)
_cell_angle_beta                 101.406(2)
_cell_angle_gamma                95.164(2)
_cell_formula_units_Z            2
_cell_length_a                   11.7024(15)
_cell_length_b                   18.389(2)
_cell_length_c                   20.506(3)
_cell_measurement_temperature    296(2)
_cell_volume                     3884.0(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_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  0.0187
_diffrn_reflns_av_sigmaI/netI    0.0462
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            24369
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    0.925
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.561
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1135
_refine_ls_number_reflns         17112
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0410
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0546P)²+0.1364P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0998
_refine_ls_wR_factor_ref         0.1107
_reflns_number_gt                12155
_reflns_number_total             17112
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt52500g.txt
_cod_data_source_block           added_by_encifer
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        3883.8(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7028630
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 1.72552(3) 0.640174(19) -0.309940(19) 0.02876(9) Uani 1 1 d .
Co2 Co 1.73152(3) 0.860276(19) -0.213525(19) 0.02812(9) Uani 1 1 d .
Co3 Co 0.84727(3) 0.759541(19) 0.190785(19) 0.02999(9) Uani 1 1 d .
Co4 Co 0.63455(3) 0.741257(19) 0.294531(19) 0.02894(9) Uani 1 1 d .
C1 C -0.2213(2) 0.76445(15) 0.63461(14) 0.0287(6) Uani 1 1 d .
C2 C -0.1393(2) 0.78575(15) 0.59385(14) 0.0301(6) Uani 1 1 d .
C3 C -0.1214(3) 0.72844(17) 0.52994(16) 0.0447(8) Uani 1 1 d .
H3 H -0.1620 0.6753 0.5104 0.054 Uiso 1 1 calc R
C4 C -0.0445(3) 0.74891(17) 0.49495(16) 0.0464(8) Uani 1 1 d .
H4 H -0.0347 0.7095 0.4515 0.056 Uiso 1 1 calc R
C5 C 0.0190(2) 0.82698(15) 0.52295(14) 0.0306(6) Uani 1 1 d .
C6 C 0.0038(3) 0.88377(17) 0.58856(17) 0.0495(9) Uani 1 1 d .
H6 H 0.0476 0.9362 0.6097 0.059 Uiso 1 1 calc R
C7 C -0.0754(3) 0.86337(16) 0.62286(17) 0.0484(8) Uani 1 1 d .
H7 H -0.0858 0.9026 0.6662 0.058 Uiso 1 1 calc R
C8 C 0.1066(2) 0.84956(15) 0.48773(14) 0.0307(6) Uani 1 1 d .
C9 C 0.1564(2) 0.79140(16) 0.43983(15) 0.0366(7) Uani 1 1 d .
H9 H 0.1329 0.7371 0.4284 0.044 Uiso 1 1 calc R
C10 C 0.1474(2) 0.92952(15) 0.50375(14) 0.0306(6) Uani 1 1 d .
H10 H 0.1155 0.9705 0.5345 0.037 Uiso 1 1 calc R
C11 C 0.2361(2) 0.94839(15) 0.47394(14) 0.0307(6) Uani 1 1 d .
C12 C 0.2406(2) 0.81346(15) 0.40895(15) 0.0326(6) Uani 1 1 d .
C13 C 0.2946(3) 0.75062(15) 0.35872(15) 0.0362(7) Uani 1 1 d .
C14 C 0.2498(3) 0.66885(17) 0.3321(2) 0.0608(11) Uani 1 1 d .
H14 H 0.1806 0.6520 0.3421 0.073 Uiso 1 1 calc R
C15 C 0.3079(3) 0.61229(17) 0.2908(2) 0.0593(10) Uani 1 1 d .
H15 H 0.2793 0.5572 0.2735 0.071 Uiso 1 1 calc R
C16 C 0.4080(3) 0.63854(15) 0.27571(16) 0.0400(7) Uani 1 1 d .
H16 H 0.4467 0.6002 0.2477 0.048 Uiso 1 1 calc R
C17 C 0.3954(2) 0.77121(15) 0.33962(14) 0.0323(6) Uani 1 1 d .
H17 H 0.4252 0.8259 0.3556 0.039 Uiso 1 1 calc R
C18 C 0.3415(3) 1.05757(16) 0.45064(15) 0.0410(7) Uani 1 1 d .
H18 H 0.3506 1.0188 0.4066 0.049 Uiso 1 1 calc R
C19 C 0.3830(3) 1.13903(17) 0.47271(16) 0.0445(8) Uani 1 1 d .
H19 H 0.4171 1.1561 0.4428 0.053 Uiso 1 1 calc R
C20 C 0.3727(3) 1.19440(17) 0.53979(16) 0.0397(7) Uani 1 1 d .
H20 H 0.3998 1.2490 0.5539 0.048 Uiso 1 1 calc R
C21 C 0.2861(2) 1.03453(15) 0.49513(14) 0.0310(6) Uani 1 1 d .
C22 C 0.2819(2) 1.09507(15) 0.56167(14) 0.0329(6) Uani 1 1 d .
H22 H 0.2460 1.0800 0.5921 0.039 Uiso 1 1 calc R
C23 C 0.6721(2) 0.87275(14) 0.24617(14) 0.0278(6) Uani 1 1 d .
C24 C 0.6747(2) 0.96282(14) 0.27235(14) 0.0300(6) Uani 1 1 d .
C25 C 0.6260(2) 1.00615(15) 0.32939(16) 0.0384(7) Uani 1 1 d .
H25 H 0.5829 0.9787 0.3489 0.046 Uiso 1 1 calc R
C26 C 0.6405(3) 1.08915(15) 0.35763(16) 0.0389(7) Uani 1 1 d .
H26 H 0.6075 1.1170 0.3962 0.047 Uiso 1 1 calc R
C27 C 0.7033(2) 1.13206(14) 0.32971(14) 0.0308(6) Uani 1 1 d .
C28 C 0.7445(3) 1.08775(16) 0.26904(16) 0.0427(7) Uani 1 1 d .
H28 H 0.7813 1.1147 0.2466 0.051 Uiso 1 1 calc R
C29 C 0.7320(3) 1.00511(16) 0.24153(16) 0.0418(7) Uani 1 1 d .
H29 H 0.7624 0.9771 0.2017 0.050 Uiso 1 1 calc R
C30 C 0.7283(2) 1.22223(15) 0.36366(14) 0.0312(6) Uani 1 1 d .
C31 C 0.6628(3) 1.26763(15) 0.40928(15) 0.0366(7) Uani 1 1 d .
H31 H 0.6010 1.2417 0.4191 0.044 Uiso 1 1 calc R
C32 C 0.6892(2) 1.35154(14) 0.44036(14) 0.0324(6) Uani 1 1 d .
C33 C 0.8391(2) 1.34860(15) 0.38237(15) 0.0322(6) Uani 1 1 d .
C34 C 0.8183(2) 1.26467(15) 0.35118(15) 0.0339(6) Uani 1 1 d .
H34 H 0.8654 1.2368 0.3217 0.041 Uiso 1 1 calc R
C35 C 0.9295(2) 1.39500(15) 0.36529(15) 0.0349(6) Uani 1 1 d .
C36 C 1.0224(2) 1.36196(16) 0.33944(15) 0.0365(7) Uani 1 1 d .
H36 H 1.0284 1.3102 0.3350 0.044 Uiso 1 1 calc R
C37 C 0.9235(3) 1.47298(17) 0.37295(19) 0.0479(8) Uani 1 1 d .
H37 H 0.8648 1.4987 0.3921 0.057 Uiso 1 1 calc R
C38 C 1.0045(3) 1.51170(17) 0.35219(19) 0.0500(8) Uani 1 1 d .
H38 H 1.0006 1.5635 0.3561 0.060 Uiso 1 1 calc R
C39 C 1.0917(3) 1.47293(17) 0.32548(17) 0.0438(7) Uani 1 1 d .
H39 H 1.1447 1.4992 0.3101 0.053 Uiso 1 1 calc R
C40 C 0.6249(2) 1.40053(14) 0.49316(14) 0.0310(6) Uani 1 1 d .
C41 C 0.6793(2) 1.47832(15) 0.54566(15) 0.0351(6) Uani 1 1 d .
H41 H 0.7533 1.4993 0.5438 0.042 Uiso 1 1 calc R
C42 C 0.5136(3) 1.37121(16) 0.49490(16) 0.0427(7) Uani 1 1 d .
H42 H 0.4731 1.3199 0.4602 0.051 Uiso 1 1 calc R
C43 C 0.4624(3) 1.41832(17) 0.54835(17) 0.0478(8) Uani 1 1 d .
H43 H 0.3872 1.3994 0.5502 0.057 Uiso 1 1 calc R
C44 C 0.5248(3) 1.49404(16) 0.59912(16) 0.0421(7) Uani 1 1 d .
H44 H 0.4902 1.5251 0.6356 0.050 Uiso 1 1 calc R
C45 C 1.5262(2) 0.72744(15) -0.25451(14) 0.0277(6) Uani 1 1 d .
C46 C 1.4255(2) 0.70532(14) -0.22540(13) 0.0279(6) Uani 1 1 d .
C47 C 1.4043(2) 0.62908(15) -0.22645(16) 0.0371(7) Uani 1 1 d .
H47 H 1.4510 0.5916 -0.2461 0.044 Uiso 1 1 calc R
C48 C 1.3153(2) 0.60859(16) -0.19877(15) 0.0360(6) Uani 1 1 d .
H48 H 1.3045 0.5581 -0.1983 0.043 Uiso 1 1 calc R
C49 C 1.2410(2) 0.66175(15) -0.17148(14) 0.0302(6) Uani 1 1 d .
C50 C 1.2622(3) 0.73801(16) -0.17101(16) 0.0382(7) Uani 1 1 d .
H50 H 1.2132 0.7746 -0.1536 0.046 Uiso 1 1 calc R
C51 C 1.3544(2) 0.75964(16) -0.19597(15) 0.0364(7) Uani 1 1 d .
H51 H 1.3692 0.8116 -0.1930 0.044 Uiso 1 1 calc R
C52 C 1.1449(2) 0.63841(15) -0.14187(14) 0.0308(6) Uani 1 1 d .
C53 C 1.0996(2) 0.55819(15) -0.16106(14) 0.0315(6) Uani 1 1 d .
H53 H 1.1249 0.5170 -0.1963 0.038 Uiso 1 1 calc R
C54 C 1.0165(2) 0.53922(15) -0.12784(14) 0.0314(6) Uani 1 1 d .
C55 C 1.0117(2) 0.67370(15) -0.06290(15) 0.0326(6) Uani 1 1 d .
C56 C 1.0996(2) 0.69691(15) -0.09116(15) 0.0352(7) Uani 1 1 d .
H56 H 1.1282 0.7516 -0.0762 0.042 Uiso 1 1 calc R
C57 C 0.9648(2) 0.73629(15) -0.00781(15) 0.0333(6) Uani 1 1 d .
C58 C 0.9163(2) 0.71926(15) 0.04177(15) 0.0340(6) Uani 1 1 d .
H58 H 0.9074 0.6664 0.0368 0.041 Uiso 1 1 calc R
C59 C 0.8913(3) 0.84976(16) 0.10106(17) 0.0462(8) Uani 1 1 d .
H59 H 0.8684 0.8893 0.1389 0.055 Uiso 1 1 calc R
C60 C 0.9339(3) 0.87111(17) 0.05227(18) 0.0503(9) Uani 1 1 d .
H60 H 0.9372 0.9236 0.0564 0.060 Uiso 1 1 calc R
C61 C 0.9714(3) 0.81450(16) -0.00253(17) 0.0421(7) Uani 1 1 d .
H61 H 1.0011 0.8281 -0.0358 0.051 Uiso 1 1 calc R
C62 C 0.9748(2) 0.45358(15) -0.14314(15) 0.0327(6) Uani 1 1 d .
C63 C 1.0406(2) 0.39506(15) -0.16964(15) 0.0335(6) Uani 1 1 d .
H63 H 1.1106 0.4106 -0.1796 0.040 Uiso 1 1 calc R
C64 C 0.9090(3) 0.29505(17) -0.17125(17) 0.0455(8) Uani 1 1 d .
H64 H 0.8845 0.2409 -0.1825 0.055 Uiso 1 1 calc R
C65 C 0.8369(3) 0.34914(18) -0.1439(2) 0.0539(9) Uani 1 1 d .
H65 H 0.7661 0.3316 -0.1359 0.065 Uiso 1 1 calc R
C66 C 0.8706(3) 0.42952(17) -0.12833(18) 0.0482(8) Uani 1 1 d .
H66 H 0.8242 0.4670 -0.1083 0.058 Uiso 1 1 calc R
C67 C 1.6408(2) 1.62017(14) 0.13874(14) 0.0305(6) Uani 1 1 d .
C68 C 1.6006(2) 1.52973(14) 0.09169(14) 0.0301(6) Uani 1 1 d .
C69 C 1.6735(3) 1.48512(15) 0.05145(15) 0.0359(7) Uani 1 1 d .
H69 H 1.7429 1.5119 0.0492 0.043 Uiso 1 1 calc R
C70 C 1.6442(3) 1.40187(15) 0.01502(15) 0.0368(7) Uani 1 1 d .
H70 H 1.6957 1.3732 -0.0100 0.044 Uiso 1 1 calc R
C71 C 1.5389(2) 1.35970(14) 0.01490(14) 0.0299(6) Uani 1 1 d .
C72 C 1.4632(3) 1.40496(15) 0.05174(15) 0.0358(6) Uani 1 1 d .
H72 H 1.3906 1.3787 0.0506 0.043 Uiso 1 1 calc R
C73 C 1.4941(2) 1.48847(15) 0.09013(15) 0.0356(6) Uani 1 1 d .
H73 H 1.4428 1.5173 0.1152 0.043 Uiso 1 1 calc R
C74 C 1.5129(2) 1.26974(15) -0.01964(14) 0.0314(6) Uani 1 1 d .
C75 C 1.5620(2) 1.22491(15) -0.07624(14) 0.0349(6) Uani 1 1 d .
H75 H 1.6071 1.2511 -0.0958 0.042 Uiso 1 1 calc R
C76 C 1.5442(2) 1.14125(15) -0.10364(14) 0.0305(6) Uani 1 1 d .
C77 C 1.4285(2) 1.14246(15) -0.02484(14) 0.0309(6) Uani 1 1 d .
C78 C 1.4435(2) 1.22686(15) 0.00584(14) 0.0336(6) Uani 1 1 d .
H78 H 1.4075 1.2542 0.0430 0.040 Uiso 1 1 calc R
C79 C 1.6023(2) 1.09250(14) -0.16095(14) 0.0300(6) Uani 1 1 d .
C80 C 1.6136(2) 1.01379(15) -0.17204(14) 0.0324(6) Uani 1 1 d .
H80 H 1.5761 0.9911 -0.1468 0.039 Uiso 1 1 calc R
C81 C 1.7243(3) 1.00184(16) -0.25445(16) 0.0416(7) Uani 1 1 d .
H81 H 1.7684 0.9720 -0.2852 0.050 Uiso 1 1 calc R
C82 C 1.7133(3) 1.07765(16) -0.25009(16) 0.0431(8) Uani 1 1 d .
H82 H 1.7468 1.0975 -0.2785 0.052 Uiso 1 1 calc R
C83 C 1.6514(3) 1.12326(16) -0.20261(15) 0.0382(7) Uani 1 1 d .
H83 H 1.6428 1.1746 -0.1987 0.046 Uiso 1 1 calc R
C84 C 1.3558(2) 1.09425(15) 0.00099(14) 0.0317(6) Uani 1 1 d .
C85 C 1.3322(2) 1.12871(15) 0.06935(14) 0.0333(6) Uani 1 1 d .
H85 H 1.3648 1.1831 0.0995 0.040 Uiso 1 1 calc R
C86 C 1.3091(3) 1.01266(16) -0.04246(16) 0.0439(8) Uani 1 1 d .
H86 H 1.3259 0.9860 -0.0878 0.053 Uiso 1 1 calc R
C87 C 1.2377(3) 0.97169(17) -0.01774(16) 0.0475(8) Uani 1 1 d .
H87 H 1.2039 0.9173 -0.0469 0.057 Uiso 1 1 calc R
C88 C 1.2164(3) 1.01130(16) 0.05026(16) 0.0422(7) Uani 1 1 d .
H88 H 1.1662 0.9832 0.0657 0.051 Uiso 1 1 calc R
C89 C 0.7453(3) 0.61160(18) 0.32450(17) 0.0493(8) Uani 1 1 d .
H89 H 0.7361 0.5675 0.3357 0.059 Uiso 1 1 calc R
C90 C 1.0010(3) 0.90616(16) 0.31995(17) 0.0435(7) Uani 1 1 d .
H90 H 1.0623 0.9508 0.3386 0.052 Uiso 1 1 calc R
C91 C 1.7143(3) 0.61547(17) -0.17485(17) 0.0410(7) Uani 1 1 d .
H91 H 1.7005 0.5802 -0.1539 0.049 Uiso 1 1 calc R
C92 C 2.0010(3) 0.90008(18) -0.17914(18) 0.0485(8) Uani 1 1 d .
H92 H 2.0674 0.9372 -0.1716 0.058 Uiso 1 1 calc R
N1 N 0.4528(2) 0.71685(12) 0.29936(12) 0.0332(5) Uani 1 1 d .
N2 N 0.3260(2) 1.17390(12) 0.58560(12) 0.0344(5) Uani 1 1 d .
N3 N 0.8812(2) 0.77474(13) 0.09675(13) 0.0363(6) Uani 1 1 d .
N4 N 1.6747(2) 0.96893(12) -0.21667(12) 0.0328(5) Uani 1 1 d .
N5 N 0.6319(2) 1.52522(12) 0.59894(12) 0.0332(5) Uani 1 1 d .
N6 N 1.1046(2) 1.39987(12) 0.32039(13) 0.0355(5) Uani 1 1 d .
N7 N 1.2654(2) 1.08901(12) 0.09526(12) 0.0332(5) Uani 1 1 d .
N8 N 1.0124(2) 0.31741(12) -0.18229(13) 0.0364(6) Uani 1 1 d .
N9 N 0.2819(2) 0.89158(12) 0.42617(12) 0.0334(5) Uani 1 1 d .
N10 N 0.7757(2) 1.39220(12) 0.42713(12) 0.0345(5) Uani 1 1 d .
N11 N 1.4787(2) 1.09991(12) -0.07826(12) 0.0318(5) Uani 1 1 d .
N12 N 0.9718(2) 0.59564(12) -0.07959(12) 0.0334(5) Uani 1 1 d .
O1 O -0.24570(16) 0.69145(10) 0.62140(10) 0.0344(4) Uani 1 1 d .
O2 O -0.25651(18) 0.82215(11) 0.67916(10) 0.0389(5) Uani 1 1 d .
O3 O 1.56396(16) 0.67010(10) -0.29713(10) 0.0348(4) Uani 1 1 d .
O4 O 1.56404(15) 0.80206(10) -0.23211(10) 0.0327(4) Uani 1 1 d .
O5 O 0.61225(16) 0.83872(10) 0.27446(10) 0.0329(4) Uani 1 1 d .
O6 O 0.73263(17) 0.84127(10) 0.20215(10) 0.0352(4) Uani 1 1 d .
O7 O 1.58539(17) 1.65270(10) 0.18621(10) 0.0385(5) Uani 1 1 d .
O8 O 1.72920(16) 1.65353(10) 0.12833(10) 0.0347(4) Uani 1 1 d .
O1W O 0.81871(16) 0.75693(10) 0.29156(10) 0.0334(4) Uani 1 1 d .
O2W O 1.80429(16) 0.75503(9) -0.21177(10) 0.0334(4) Uani 1 1 d .
O11 O 0.8369(2) 0.62343(14) 0.30600(14) 0.0601(6) Uani 1 1 d .
O12 O 0.66357(19) 0.65102(11) 0.33014(12) 0.0458(5) Uani 1 1 d .
O13 O 0.94158(19) 0.90391(12) 0.36284(11) 0.0513(6) Uani 1 1 d .
O14 O 0.98959(17) 0.85629(11) 0.25471(11) 0.0441(5) Uani 1 1 d .
O15 O 1.71859(18) 0.58314(11) -0.24093(11) 0.0421(5) Uani 1 1 d .
O16 O 1.7260(2) 0.68828(12) -0.13402(11) 0.0480(5) Uani 1 1 d .
O17 O 1.90565(17) 0.92489(11) -0.18084(12) 0.0437(5) Uani 1 1 d .
O18 O 2.0188(2) 0.83250(14) -0.18623(17) 0.0784(9) 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'
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
O1 Co1 O3 99.24(8) 1_754 .
O1 Co1 O15 172.14(8) 1_754 .
O3 Co1 O15 88.62(8) . .
O1 Co1 N5 93.17(8) 1_754 1_644
O3 Co1 N5 88.59(7) . 1_644
O15 Co1 N5 87.01(8) . 1_644
O1 Co1 N6 85.41(8) 1_754 2_875
O3 Co1 N6 175.09(8) . 2_875
O15 Co1 N6 86.73(8) . 2_875
N5 Co1 N6 89.60(8) 1_644 2_875
O1 Co1 O2W 91.49(7) 1_754 .
O3 Co1 O2W 86.27(7) . .
O15 Co1 O2W 88.99(7) . .
N5 Co1 O2W 173.56(7) 1_644 .
N6 Co1 O2W 95.22(7) 2_875 .
O4 Co2 O2 99.62(8) . 1_754
O4 Co2 O17 173.12(8) . .
O2 Co2 O17 87.25(8) 1_754 .
O4 Co2 N4 94.12(8) . .
O2 Co2 N4 89.31(7) 1_754 .
O17 Co2 N4 86.44(8) . .
O4 Co2 O2W 90.97(7) . .
O2 Co2 O2W 88.33(7) 1_754 .
O17 Co2 O2W 88.70(7) . .
N4 Co2 O2W 174.69(7) . .
O4 Co2 N7 86.03(8) . 2_875
O2 Co2 N7 174.12(8) 1_754 2_875
O17 Co2 N7 87.13(8) . 2_875
N4 Co2 N7 88.64(8) . 2_875
O2W Co2 N7 93.25(7) . 2_875
O8 Co3 O6 100.03(8) 1_445 .
O8 Co3 O14 170.50(8) 1_445 .
O6 Co3 O14 89.46(8) . .
O8 Co3 N3 94.20(8) 1_445 .
O6 Co3 N3 89.56(8) . .
O14 Co3 N3 86.22(8) . .
O8 Co3 O1W 90.91(7) 1_445 .
O6 Co3 O1W 87.35(7) . .
O14 Co3 O1W 89.10(7) . .
N3 Co3 O1W 174.43(7) . .
O8 Co3 N8 85.96(8) 1_445 2_765
O6 Co3 N8 173.73(7) . 2_765
O14 Co3 N8 84.56(8) . 2_765
N3 Co3 N8 88.14(8) . 2_765
O1W Co3 N8 94.44(8) . 2_765
O5 Co4 O7 98.51(8) . 1_445
O5 Co4 O12 172.42(8) . .
O7 Co4 O12 89.06(8) 1_445 .
O5 Co4 N1 93.56(8) . .
O7 Co4 N1 88.23(8) 1_445 .
O12 Co4 N1 86.33(8) . .
O5 Co4 O1W 91.27(7) . .
O7 Co4 O1W 91.08(7) 1_445 .
O12 Co4 O1W 88.87(8) . .
N1 Co4 O1W 175.16(8) . .
O5 Co4 N2 86.61(8) . 2_676
O7 Co4 N2 172.95(7) 1_445 2_676
O12 Co4 N2 85.82(8) . 2_676
N1 Co4 N2 86.61(8) . 2_676
O1W Co4 N2 93.66(8) . 2_676
O1 C1 O2 126.6(2) . .
O1 C1 C2 116.9(2) . .
O2 C1 C2 116.5(2) . .
C7 C2 C3 118.4(2) . .
C7 C2 C1 119.6(2) . .
C3 C2 C1 121.9(2) . .
C4 C3 C2 120.7(3) . .
C3 C4 C5 121.4(2) . .
C4 C5 C6 117.7(2) . .
C4 C5 C8 122.2(2) . .
C6 C5 C8 120.0(2) . .
C7 C6 C5 120.7(3) . .
C2 C7 C6 120.9(2) . .
C10 C8 C9 116.7(2) . .
C10 C8 C5 121.9(2) . .
C9 C8 C5 121.4(2) . .
C12 C9 C8 120.8(2) . .
C8 C10 C11 120.0(2) . .
N9 C11 C10 122.9(2) . .
N9 C11 C21 116.9(2) . .
C10 C11 C21 120.1(2) . .
N9 C12 C9 122.1(2) . .
N9 C12 C13 117.6(2) . .
C9 C12 C13 120.2(2) . .
C14 C13 C17 116.9(2) . .
C14 C13 C12 121.5(2) . .
C17 C13 C12 121.5(2) . .
C13 C14 C15 120.0(3) . .
C16 C15 C14 118.9(3) . .
N1 C16 C15 122.9(2) . .
N1 C17 C13 123.8(2) . .
C19 C18 C21 119.1(2) . .
C20 C19 C18 118.8(3) . .
N2 C20 C19 123.5(3) . .
C22 C21 C18 117.1(2) . .
C22 C21 C11 120.8(2) . .
C18 C21 C11 122.1(2) . .
N2 C22 C21 124.8(2) . .
O6 C23 O5 127.2(2) . .
O6 C23 C24 117.2(2) . .
O5 C23 C24 115.5(2) . .
C25 C24 C29 117.9(2) . .
C25 C24 C23 121.9(2) . .
C29 C24 C23 120.1(2) . .
C24 C25 C26 120.9(2) . .
C27 C26 C25 121.2(2) . .
C26 C27 C28 117.4(2) . .
C26 C27 C30 121.8(2) . .
C28 C27 C30 120.7(2) . .
C29 C28 C27 121.3(3) . .
C28 C29 C24 120.8(3) . .
C34 C30 C31 116.8(2) . .
C34 C30 C27 121.3(2) . .
C31 C30 C27 121.9(2) . .
C30 C31 C32 120.3(2) . .
N10 C32 C31 122.5(2) . .
N10 C32 C40 116.9(2) . .
C31 C32 C40 120.6(2) . .
N10 C33 C34 122.3(2) . .
N10 C33 C35 116.4(2) . .
C34 C33 C35 121.2(2) . .
C30 C34 C33 120.5(2) . .
C36 C35 C37 116.9(2) . .
C36 C35 C33 121.6(2) . .
C37 C35 C33 121.5(2) . .
N6 C36 C35 124.4(3) . .
C38 C37 C35 119.6(3) . .
C37 C38 C39 119.1(3) . .
N6 C39 C38 123.6(3) . .
C42 C40 C41 117.3(2) . .
C42 C40 C32 122.9(2) . .
C41 C40 C32 119.8(2) . .
N5 C41 C40 124.3(2) . .
C40 C42 C43 119.6(3) . .
C44 C43 C42 118.7(3) . .
N5 C44 C43 123.7(3) . .
O3 C45 O4 126.9(2) . .
O3 C45 C46 116.8(2) . .
O4 C45 C46 116.3(2) . .
C51 C46 C47 118.3(2) . .
C51 C46 C45 121.8(2) . .
C47 C46 C45 119.9(2) . .
C48 C47 C46 120.7(2) . .
C47 C48 C49 121.3(2) . .
C50 C49 C48 117.7(2) . .
C50 C49 C52 121.7(2) . .
C48 C49 C52 120.5(2) . .
C51 C50 C49 120.9(2) . .
C46 C51 C50 121.0(2) . .
C53 C52 C56 117.0(2) . .
C53 C52 C49 122.0(2) . .
C56 C52 C49 121.0(2) . .
C52 C53 C54 120.1(2) . .
N12 C54 C53 122.8(2) . .
N12 C54 C62 116.5(2) . .
C53 C54 C62 120.6(2) . .
N12 C55 C56 122.5(2) . .
N12 C55 C57 117.4(2) . .
C56 C55 C57 120.0(2) . .
C55 C56 C52 120.0(2) . .
C58 C57 C61 117.6(2) . .
C58 C57 C55 120.8(2) . .
C61 C57 C55 121.6(2) . .
N3 C58 C57 123.8(2) . .
N3 C59 C60 123.2(2) . .
C59 C60 C61 119.4(3) . .
C60 C61 C57 119.1(3) . .
C63 C62 C66 116.7(2) . .
C63 C62 C54 121.3(2) . .
C66 C62 C54 121.9(2) . .
N8 C63 C62 125.4(2) . .
N8 C64 C65 122.6(3) . .
C64 C65 C66 119.5(3) . .
C65 C66 C62 119.0(3) . .
O7 C67 O8 127.1(2) . .
O7 C67 C68 116.4(2) . .
O8 C67 C68 116.4(2) . .
C69 C68 C73 118.1(2) . .
C69 C68 C67 120.2(2) . .
C73 C68 C67 121.6(2) . .
C68 C69 C70 120.8(2) . .
C69 C70 C71 121.4(2) . .
C70 C71 C72 117.5(2) . .
C70 C71 C74 120.7(2) . .
C72 C71 C74 121.7(2) . .
C73 C72 C71 121.1(2) . .
C72 C73 C68 120.9(2) . .
C75 C74 C78 117.2(2) . .
C75 C74 C71 121.2(2) . .
C78 C74 C71 121.5(2) . .
C76 C75 C74 120.2(2) . .
N11 C76 C75 122.6(2) . .
N11 C76 C79 116.3(2) . .
C75 C76 C79 121.1(2) . .
N11 C77 C78 122.9(2) . .
N11 C77 C84 115.9(2) . .
C78 C77 C84 121.2(2) . .
C74 C78 C77 119.4(2) . .
C83 C79 C80 117.2(2) . .
C83 C79 C76 122.5(2) . .
C80 C79 C76 120.2(2) . .
N4 C80 C79 124.1(2) . .
N4 C81 C82 123.4(2) . .
C81 C82 C83 118.5(3) . .
C79 C83 C82 119.8(3) . .
C85 C84 C86 117.1(2) . .
C85 C84 C77 121.5(2) . .
C86 C84 C77 121.4(2) . .
N7 C85 C84 124.4(2) . .
C87 C86 C84 119.2(3) . .
C86 C87 C88 119.7(3) . .
N7 C88 C87 122.5(3) . .
O11 C89 O12 128.5(3) . .
O13 C90 O14 128.5(3) . .
O16 C91 O15 128.2(3) . .
O18 C92 O17 128.3(3) . .
C16 N1 C17 117.5(2) . .
C16 N1 Co4 114.39(17) . .
C17 N1 Co4 125.70(17) . .
C20 N2 C22 116.5(2) . .
C20 N2 Co4 120.70(18) . 2_676
C22 N2 Co4 120.59(17) . 2_676
C58 N3 C59 116.9(2) . .
C58 N3 Co3 124.70(18) . .
C59 N3 Co3 117.01(17) . .
C80 N4 C81 116.9(2) . .
C80 N4 Co2 124.11(17) . .
C81 N4 Co2 117.56(18) . .
C44 N5 C41 116.4(2) . .
C44 N5 Co1 118.66(17) . 1_466
C41 N5 Co1 124.55(18) . 1_466
C39 N6 C36 116.4(2) . .
C39 N6 Co1 119.98(18) . 2_875
C36 N6 Co1 121.76(18) . 2_875
C88 N7 C85 116.9(2) . .
C88 N7 Co2 120.58(18) . 2_875
C85 N7 Co2 121.15(17) . 2_875
C63 N8 C64 116.6(2) . .
C63 N8 Co3 120.17(17) . 2_765
C64 N8 Co3 121.16(19) . 2_765
C12 N9 C11 117.4(2) . .
C32 N10 C33 117.6(2) . .
C77 N11 C76 117.6(2) . .
C55 N12 C54 117.5(2) . .
C1 O1 Co1 129.81(16) . 1_356
C1 O2 Co2 135.78(18) . 1_356
C45 O3 Co1 137.47(17) . .
C45 O4 Co2 128.81(16) . .
C23 O5 Co4 129.73(16) . .
C23 O6 Co3 136.04(17) . .
C67 O7 Co4 134.38(18) . 1_665
C67 O8 Co3 133.01(16) . 1_665
Co4 O1W Co3 114.71(9) . .
Co2 O2W Co1 114.89(9) . .
C89 O12 Co4 128.2(2) . .
C90 O14 Co3 125.66(18) . .
C91 O15 Co1 126.89(18) . .
C92 O17 Co2 129.73(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.0468(18) 1_754
Co1 O3 2.0526(18) .
Co1 O15 2.0833(19) .
Co1 N5 2.176(2) 1_644
Co1 N6 2.201(2) 2_875
Co1 O2W 2.1996(17) .
Co2 O4 2.0321(17) .
Co2 O2 2.0603(18) 1_754
Co2 O17 2.0959(19) .
Co2 N4 2.183(2) .
Co2 O2W 2.1938(18) .
Co2 N7 2.209(2) 2_875
Co3 O8 2.0358(17) 1_445
Co3 O6 2.0776(18) .
Co3 O14 2.0912(19) .
Co3 N3 2.162(2) .
Co3 O1W 2.1760(18) .
Co3 N8 2.250(2) 2_765
Co4 O5 2.0219(18) .
Co4 O7 2.0774(17) 1_445
Co4 O12 2.0943(19) .
Co4 N1 2.164(2) .
Co4 O1W 2.1647(18) .
Co4 N2 2.238(2) 2_676
C1 O1 1.250(3) .
C1 O2 1.254(3) .
C1 C2 1.513(3) .
C2 C7 1.377(4) .
C2 C3 1.379(3) .
C3 C4 1.371(4) .
C4 C5 1.384(3) .
C5 C6 1.387(4) .
C5 C8 1.485(3) .
C6 C7 1.380(4) .
C8 C10 1.385(3) .
C8 C9 1.392(3) .
C9 C12 1.385(3) .
C10 C11 1.388(3) .
C11 N9 1.349(3) .
C11 C21 1.489(3) .
C12 N9 1.349(3) .
C12 C13 1.491(3) .
C13 C14 1.384(4) .
C13 C17 1.382(3) .
C14 C15 1.379(4) .
C15 C16 1.365(4) .
C16 N1 1.335(3) .
C17 N1 1.343(3) .
C18 C19 1.385(4) .
C18 C21 1.389(3) .
C19 C20 1.378(4) .
C20 N2 1.333(3) .
C21 C22 1.382(3) .
C22 N2 1.341(3) .
C23 O6 1.247(3) .
C23 O5 1.262(3) .
C23 C24 1.516(3) .
C24 C25 1.385(3) .
C24 C29 1.387(4) .
C25 C26 1.376(3) .
C26 C27 1.385(4) .
C27 C28 1.390(3) .
C27 C30 1.489(3) .
C28 C29 1.372(3) .
C30 C34 1.380(3) .
C30 C31 1.387(3) .
C31 C32 1.387(3) .
C32 N10 1.339(3) .
C32 C40 1.485(3) .
C33 N10 1.348(3) .
C33 C34 1.386(3) .
C33 C35 1.482(4) .
C35 C36 1.385(4) .
C35 C37 1.388(4) .
C36 N6 1.346(3) .
C37 C38 1.367(4) .
C38 C39 1.373(4) .
C39 N6 1.330(3) .
C40 C42 1.378(4) .
C40 C41 1.389(3) .
C41 N5 1.345(3) .
C42 C43 1.376(4) .
C43 C44 1.378(4) .
C44 N5 1.332(3) .
C45 O3 1.250(3) .
C45 O4 1.261(3) .
C45 C46 1.516(3) .
C46 C51 1.384(3) .
C46 C47 1.392(3) .
C47 C48 1.373(3) .
C48 C49 1.388(3) .
C49 C50 1.398(3) .
C49 C52 1.487(3) .
C50 C51 1.375(3) .
C52 C53 1.385(3) .
C52 C56 1.391(3) .
C53 C54 1.387(3) .
C54 N12 1.342(3) .
C54 C62 1.489(3) .
C55 N12 1.347(3) .
C55 C56 1.391(3) .
C55 C57 1.486(3) .
C57 C58 1.381(3) .
C57 C61 1.392(3) .
C58 N3 1.345(3) .
C59 N3 1.339(3) .
C59 C60 1.372(4) .
C60 C61 1.367(4) .
C62 C63 1.374(3) .
C62 C66 1.391(4) .
C63 N8 1.340(3) .
C64 N8 1.334(3) .
C64 C65 1.380(4) .
C65 C66 1.381(4) .
C67 O7 1.254(3) .
C67 O8 1.254(3) .
C67 C68 1.516(3) .
C68 C69 1.392(3) .
C68 C73 1.387(3) .
C69 C70 1.378(3) .
C70 C71 1.395(4) .
C71 C72 1.392(3) .
C71 C74 1.485(3) .
C72 C73 1.385(3) .
C74 C75 1.390(3) .
C74 C78 1.393(3) .
C75 C76 1.386(3) .
C76 N11 1.345(3) .
C76 C79 1.490(3) .
C77 N11 1.342(3) .
C77 C78 1.397(3) .
C77 C84 1.488(3) .
C79 C83 1.381(3) .
C79 C80 1.394(3) .
C80 N4 1.336(3) .
C81 N4 1.340(3) .
C81 C82 1.380(4) .
C82 C83 1.379(4) .
C84 C85 1.382(3) .
C84 C86 1.386(3) .
C85 N7 1.342(3) .
C86 C87 1.373(4) .
C87 C88 1.373(4) .
C88 N7 1.341(3) .
C89 O11 1.235(4) .
C89 O12 1.247(4) .
C90 O13 1.235(3) .
C90 O14 1.250(3) .
C91 O16 1.236(3) .
C91 O15 1.254(3) .
C92 O18 1.233(4) .
C92 O17 1.242(4) .
N2 Co4 2.238(2) 2_676
N5 Co1 2.176(2) 1_466
N6 Co1 2.201(2) 2_875
N7 Co2 2.209(2) 2_875
N8 Co3 2.250(2) 2_765
O1 Co1 2.0468(18) 1_356
O2 Co2 2.0603(18) 1_356
O7 Co4 2.0774(17) 1_665
O8 Co3 2.0358(17) 1_665
