#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:26:07 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180505 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/74/7217499.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_7217499
loop_
_publ_author_name
'Fan, Liming'
'Gao, Yan'
'Liu, Guangzeng'
'Fan, Weiliu'
'Song, Weikuo'
'Sun, Liming'
'Zhao, Xian'
'Zhang, Xiutang'
_publ_section_title
;
 Syntheses, structures, and magnetic properties of six coordination
 polymers based on 4,5-di(4′-carboxylphenyl)phthalic acid and
 different bis(imidazole) bridging linkers
;
_journal_issue                   33
_journal_name_full               CrystEngComm
_journal_page_first              7649
_journal_paper_doi               10.1039/C4CE00760C
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C58 H38 Co2 N8 O8'
_chemical_formula_weight         1092.82
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.0270(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   33.6935(18)
_cell_length_b                   11.1225(6)
_cell_length_c                   27.5859(14)
_cell_measurement_reflns_used    3468
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.12
_cell_measurement_theta_min      2.48
_cell_volume                     9442.2(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      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0522
_diffrn_reflns_av_sigmaI/netI    0.0633
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            23757
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.95
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.773
_exptl_absorpt_correction_T_max  0.8798
_exptl_absorpt_correction_T_min  0.7790
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4480
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         8306
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0441
_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)+(0.0650P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1063
_refine_ls_wR_factor_ref         0.1240
_reflns_number_gt                5851
_reflns_number_total             8306
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7216344
_cod_data_source_file            c4ce00760c2.cif
_cod_data_source_block           z
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/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_sg_symbol_H-M      C2/c
_cod_database_code               7217499
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.63076(10) 0.4576(3) 0.56093(14) 0.0313(8) Uani 1 1 d .
H1 H 0.6372 0.5263 0.5464 0.038 Uiso 1 1 calc R
C2 C 0.59769(11) 0.3297(3) 0.58817(16) 0.0428(10) Uani 1 1 d .
H2 H 0.5765 0.2922 0.5963 0.051 Uiso 1 1 calc R
C3 C 0.63745(12) 0.2833(3) 0.59822(16) 0.0446(11) Uani 1 1 d .
H3 H 0.6483 0.2096 0.6139 0.053 Uiso 1 1 calc R
C4 C 0.70026(10) 0.3555(3) 0.58005(13) 0.0307(8) Uani 1 1 d .
C5 C 0.71484(12) 0.2458(3) 0.57198(16) 0.0431(10) Uani 1 1 d .
H5 H 0.6981 0.1773 0.5687 0.052 Uiso 1 1 calc R
C6 C 0.75459(12) 0.2370(3) 0.56865(16) 0.0438(10) Uani 1 1 d .
H6 H 0.7643 0.1617 0.5635 0.053 Uiso 1 1 calc R
C7 C 0.78054(10) 0.3364(3) 0.57265(13) 0.0280(8) Uani 1 1 d .
C8 C 0.76571(11) 0.4460(3) 0.58268(15) 0.0399(9) Uani 1 1 d .
H8 H 0.7829 0.5142 0.5872 0.048 Uiso 1 1 calc R
C9 C 0.72579(11) 0.4565(3) 0.58616(15) 0.0404(10) Uani 1 1 d .
H9 H 0.7163 0.5310 0.5926 0.048 Uiso 1 1 calc R
C10 C 0.82187(10) 0.3257(3) 0.56593(13) 0.0271(8) Uani 1 1 d .
C11 C 0.83933(12) 0.2140(3) 0.56364(15) 0.0389(9) Uani 1 1 d .
H11 H 0.8247 0.1453 0.5666 0.047 Uiso 1 1 calc R
C12 C 0.87779(11) 0.2012(3) 0.55704(14) 0.0362(9) Uani 1 1 d .
H12 H 0.8891 0.1252 0.5566 0.043 Uiso 1 1 calc R
C13 C 0.89908(10) 0.3020(3) 0.55119(13) 0.0263(8) Uani 1 1 d .
C14 C 0.88290(11) 0.4144(3) 0.55298(15) 0.0351(9) Uani 1 1 d .
H14 H 0.8974 0.4826 0.5493 0.042 Uiso 1 1 calc R
C15 C 0.84464(11) 0.4250(3) 0.56040(14) 0.0354(9) Uani 1 1 d .
H15 H 0.8339 0.5015 0.5617 0.042 Uiso 1 1 calc R
C16 C 0.95830(11) 0.3723(3) 0.52494(14) 0.0355(9) Uani 1 1 d .
H16 H 0.9489 0.4505 0.5146 0.043 Uiso 1 1 calc R
C17 C 0.99409(11) 0.3195(3) 0.52429(14) 0.0322(8) Uani 1 1 d .
H17 H 1.0137 0.3564 0.5131 0.039 Uiso 1 1 calc R
C18 C 0.96312(10) 0.1888(3) 0.55375(13) 0.0296(8) Uani 1 1 d .
H18 H 0.9568 0.1178 0.5669 0.036 Uiso 1 1 calc R
C19 C 0.2828(2) 1.1580(8) 0.7715(2) 0.114(3) Uani 1 1 d .
H19 H 0.2927 1.2325 0.7659 0.137 Uiso 1 1 calc R
C20 C 0.2473(3) 1.0185(11) 0.7897(4) 0.171(5) Uani 1 1 d .
H20 H 0.2272 0.9794 0.7994 0.205 Uiso 1 1 calc R
C21 C 0.2764(2) 0.9640(9) 0.7766(3) 0.165(4) Uani 1 1 d .
H21 H 0.2802 0.8814 0.7757 0.198 Uiso 1 1 calc R
C22 C 0.33461(15) 1.0341(7) 0.74789(19) 0.0741(17) Uani 1 1 d .
C23 C 0.33567(15) 0.9322(6) 0.7196(2) 0.0781(17) Uani 1 1 d .
H23 H 0.3144 0.8734 0.7121 0.094 Uiso 1 1 calc R
C24 C 0.36897(14) 0.9191(5) 0.70243(17) 0.0665(14) Uani 1 1 d .
H24 H 0.3697 0.8508 0.6834 0.080 Uiso 1 1 calc R
C25 C 0.40085(13) 1.0050(5) 0.71299(15) 0.0508(11) Uani 1 1 d .
C26 C 0.39918(14) 1.1037(5) 0.74226(16) 0.0579(13) Uani 1 1 d .
H26 H 0.4208 1.1617 0.7504 0.070 Uiso 1 1 calc R
C27 C 0.36645(16) 1.1202(5) 0.76010(18) 0.0700(15) Uani 1 1 d .
H27 H 0.3661 1.1877 0.7798 0.084 Uiso 1 1 calc R
C28 C 0.43599(12) 0.9928(4) 0.69377(14) 0.0428(10) Uani 1 1 d .
C29 C 0.45366(13) 0.8826(4) 0.69021(15) 0.0453(10) Uani 1 1 d .
H29 H 0.4429 0.8132 0.6994 0.054 Uiso 1 1 calc R
C30 C 0.48720(12) 0.8732(4) 0.67309(14) 0.0421(10) Uani 1 1 d .
H30 H 0.4985 0.7981 0.6707 0.051 Uiso 1 1 calc R
C31 C 0.50363(12) 0.9757(3) 0.65966(13) 0.0333(8) Uani 1 1 d .
C32 C 0.48616(13) 1.0858(4) 0.66190(15) 0.0462(10) Uani 1 1 d .
H32 H 0.4968 1.1550 0.6525 0.055 Uiso 1 1 calc R
C33 C 0.45242(14) 1.0929(4) 0.67827(15) 0.0492(11) Uani 1 1 d .
H33 H 0.4403 1.1678 0.6789 0.059 Uiso 1 1 calc R
C34 C 0.56730(12) 0.8769(3) 0.65426(14) 0.0370(9) Uani 1 1 d .
H34 H 0.5675 0.8103 0.6748 0.044 Uiso 1 1 calc R
C35 C 0.54908(13) 1.0473(3) 0.61226(15) 0.0426(10) Uani 1 1 d .
H35 H 0.5351 1.1196 0.5986 0.051 Uiso 1 1 calc R
C36 C 0.58309(13) 1.0011(3) 0.60538(15) 0.0423(10) Uani 1 1 d .
H36 H 0.5966 1.0363 0.5854 0.051 Uiso 1 1 calc R
C37 C 0.51424(10) 0.6217(3) 0.42516(13) 0.0241(7) Uani 1 1 d .
C38 C 0.55821(9) 0.6269(3) 0.42277(12) 0.0212(7) Uani 1 1 d .
C39 C 0.59297(10) 0.6864(3) 0.46082(12) 0.0217(7) Uani 1 1 d .
C40 C 0.58623(10) 0.7563(3) 0.50355(13) 0.0239(7) Uani 1 1 d .
C41 C 0.63236(10) 0.6940(3) 0.45590(12) 0.0264(8) Uani 1 1 d .
H41 H 0.6558 0.7319 0.4824 0.032 Uiso 1 1 calc R
C42 C 0.63751(10) 0.6457(3) 0.41201(12) 0.0228(7) Uani 1 1 d .
C43 C 0.60158(10) 0.5907(3) 0.37157(12) 0.0237(7) Uani 1 1 d .
C44 C 0.56316(10) 0.5819(3) 0.37861(12) 0.0254(8) Uani 1 1 d .
H44 H 0.5395 0.5439 0.3524 0.030 Uiso 1 1 calc R
C45 C 0.60198(10) 0.5441(3) 0.32044(12) 0.0251(8) Uani 1 1 d .
C46 C 0.63439(11) 0.4751(4) 0.31725(13) 0.0365(9) Uani 1 1 d .
H46 H 0.6583 0.4557 0.3482 0.044 Uiso 1 1 calc R
C47 C 0.63242(11) 0.4333(3) 0.26908(13) 0.0363(9) Uani 1 1 d .
H47 H 0.6549 0.3866 0.2680 0.044 Uiso 1 1 calc R
C48 C 0.59741(10) 0.4604(3) 0.22284(12) 0.0268(8) Uani 1 1 d .
C49 C 0.56445(11) 0.5317(4) 0.22506(13) 0.0373(9) Uani 1 1 d .
H49 H 0.5407 0.5520 0.1940 0.045 Uiso 1 1 calc R
C50 C 0.56690(11) 0.5728(3) 0.27360(13) 0.0360(9) Uani 1 1 d .
H50 H 0.5446 0.6204 0.2748 0.043 Uiso 1 1 calc R
C51 C 0.59439(11) 0.4135(3) 0.17012(13) 0.0283(8) Uani 1 1 d .
C52 C 0.68092(10) 0.6598(3) 0.40935(12) 0.0240(7) Uani 1 1 d .
C53 C 0.68555(11) 0.7283(4) 0.37028(14) 0.0393(10) Uani 1 1 d .
H53 H 0.6615 0.7679 0.3456 0.047 Uiso 1 1 calc R
C54 C 0.72527(11) 0.7387(4) 0.36741(14) 0.0378(9) Uani 1 1 d .
H54 H 0.7280 0.7871 0.3414 0.045 Uiso 1 1 calc R
C55 C 0.76104(11) 0.6779(3) 0.40280(13) 0.0324(8) Uani 1 1 d .
C56 C 0.75692(11) 0.6115(3) 0.44269(14) 0.0376(9) Uani 1 1 d .
H56 H 0.7809 0.5717 0.4673 0.045 Uiso 1 1 calc R
C57 C 0.71695(11) 0.6037(3) 0.44626(13) 0.0341(9) Uani 1 1 d .
H57 H 0.7146 0.5604 0.4738 0.041 Uiso 1 1 calc R
C58 C 0.80386(11) 0.6862(4) 0.39831(15) 0.0398(10) Uani 1 1 d .
Co1 Co 0.542589(12) 0.56548(4) 0.548682(16) 0.01977(13) Uani 1 1 d .
Co2 Co 0.629763(14) 0.75970(4) 0.618376(17) 0.02759(14) Uani 1 1 d .
N1 N 0.59320(8) 0.4396(2) 0.56426(11) 0.0267(6) Uani 1 1 d .
N2 N 0.65854(8) 0.3661(3) 0.58076(11) 0.0297(7) Uani 1 1 d .
N3 N 0.93856(8) 0.2884(2) 0.54383(10) 0.0242(6) Uani 1 1 d .
N4 N 0.99754(8) 0.2037(2) 0.54254(10) 0.0246(6) Uani 1 1 d .
N5 N 0.59519(10) 0.8934(3) 0.63239(11) 0.0355(7) Uani 1 1 d .
N6 N 0.53865(9) 0.9669(3) 0.64351(11) 0.0341(7) Uani 1 1 d .
N7 N 0.29967(14) 1.0492(6) 0.76459(18) 0.0982(18) Uani 1 1 d .
N8 N 0.25104(19) 1.1435(8) 0.7870(2) 0.143(3) Uani 1 1 d .
O1 O 0.59041(7) 0.6969(2) 0.54617(8) 0.0257(5) Uani 1 1 d .
O2 O 0.57615(8) 0.8614(2) 0.49562(10) 0.0409(7) Uani 1 1 d .
O3 O 0.51095(6) 0.55892(19) 0.46284(8) 0.0241(5) Uani 1 1 d .
O4 O 0.48422(7) 0.6751(2) 0.39003(9) 0.0361(6) Uani 1 1 d .
O5 O 0.83349(9) 0.6151(3) 0.42280(12) 0.0611(9) Uani 1 1 d .
O6 O 0.80884(8) 0.7682(3) 0.36964(11) 0.0522(8) Uani 1 1 d .
O7 O 0.62700(7) 0.3590(2) 0.17022(9) 0.0390(6) Uani 1 1 d .
O8 O 0.55880(7) 0.4284(2) 0.13019(9) 0.0316(6) 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
N1 C1 N2 112.8(3) . .
N1 C1 H1 123.6 . .
N2 C1 H1 123.6 . .
C3 C2 N1 110.2(3) . .
C3 C2 H2 124.9 . .
N1 C2 H2 124.9 . .
C2 C3 N2 106.5(3) . .
C2 C3 H3 126.7 . .
N2 C3 H3 126.7 . .
C5 C4 C9 119.9(3) . .
C5 C4 N2 120.0(3) . .
C9 C4 N2 120.1(3) . .
C4 C5 C6 119.7(4) . .
C4 C5 H5 120.1 . .
C6 C5 H5 120.1 . .
C5 C6 C7 122.4(4) . .
C5 C6 H6 118.8 . .
C7 C6 H6 118.8 . .
C8 C7 C6 116.7(3) . .
C8 C7 C10 121.9(3) . .
C6 C7 C10 121.4(3) . .
C7 C8 C9 121.6(3) . .
C7 C8 H8 119.2 . .
C9 C8 H8 119.2 . .
C4 C9 C8 119.6(3) . .
C4 C9 H9 120.2 . .
C8 C9 H9 120.2 . .
C11 C10 C15 116.4(3) . .
C11 C10 C7 121.0(3) . .
C15 C10 C7 122.6(3) . .
C10 C11 C12 122.3(3) . .
C10 C11 H11 118.9 . .
C12 C11 H11 118.9 . .
C13 C12 C11 119.5(3) . .
C13 C12 H12 120.3 . .
C11 C12 H12 120.3 . .
C14 C13 C12 120.3(3) . .
C14 C13 N3 120.4(3) . .
C12 C13 N3 119.3(3) . .
C13 C14 C15 119.3(3) . .
C13 C14 H14 120.4 . .
C15 C14 H14 120.4 . .
C14 C15 C10 122.4(3) . .
C14 C15 H15 118.8 . .
C10 C15 H15 118.8 . .
C17 C16 N3 106.5(3) . .
C17 C16 H16 126.7 . .
N3 C16 H16 126.7 . .
C16 C17 N4 110.3(3) . .
C16 C17 H17 124.8 . .
N4 C17 H17 124.8 . .
N4 C18 N3 112.0(3) . .
N4 C18 H18 124.0 . .
N3 C18 H18 124.0 . .
N8 C19 N7 111.9(8) . .
N8 C19 H19 124.1 . .
N7 C19 H19 124.1 . .
C21 C20 N8 110.3(7) . .
C21 C20 H20 124.8 . .
N8 C20 H20 124.8 . .
C20 C21 N7 108.3(9) . .
C20 C21 H21 125.8 . .
N7 C21 H21 125.8 . .
C27 C22 C23 120.8(5) . .
C27 C22 N7 120.0(6) . .
C23 C22 N7 119.2(6) . .
C22 C23 C24 119.1(5) . .
C22 C23 H23 120.4 . .
C24 C23 H23 120.4 . .
C25 C24 C23 121.5(5) . .
C25 C24 H24 119.2 . .
C23 C24 H24 119.2 . .
C26 C25 C24 117.5(4) . .
C26 C25 C28 120.7(4) . .
C24 C25 C28 121.8(4) . .
C25 C26 C27 122.7(5) . .
C25 C26 H26 118.7 . .
C27 C26 H26 118.7 . .
C22 C27 C26 118.3(5) . .
C22 C27 H27 120.8 . .
C26 C27 H27 120.8 . .
C33 C28 C29 116.9(4) . .
C33 C28 C25 120.8(4) . .
C29 C28 C25 122.3(4) . .
C28 C29 C30 121.5(4) . .
C28 C29 H29 119.3 . .
C30 C29 H29 119.3 . .
C31 C30 C29 119.8(4) . .
C31 C30 H30 120.1 . .
C29 C30 H30 120.1 . .
C32 C31 C30 119.9(3) . .
C32 C31 N6 120.0(3) . .
C30 C31 N6 120.0(3) . .
C31 C32 C33 119.3(4) . .
C31 C32 H32 120.3 . .
C33 C32 H32 120.3 . .
C28 C33 C32 122.6(4) . .
C28 C33 H33 118.7 . .
C32 C33 H33 118.7 . .
N5 C34 N6 112.2(3) . .
N5 C34 H34 123.9 . .
N6 C34 H34 123.9 . .
C36 C35 N6 106.9(3) . .
C36 C35 H35 126.6 . .
N6 C35 H35 126.6 . .
C35 C36 N5 109.8(3) . .
C35 C36 H36 125.1 . .
N5 C36 H36 125.1 . .
O4 C37 O3 125.5(3) . .
O4 C37 C38 117.0(3) . .
O3 C37 C38 117.5(3) . .
C39 C38 C44 118.1(3) . .
C39 C38 C37 121.9(3) . .
C44 C38 C37 119.6(3) . .
C38 C39 C41 120.1(3) . .
C38 C39 C40 119.4(3) . .
C41 C39 C40 120.0(3) . .
O2 C40 O1 124.8(3) . .
O2 C40 C39 118.5(3) . .
O1 C40 C39 116.7(3) . .
C39 C41 C42 121.4(3) . .
C39 C41 H41 119.3 . .
C42 C41 H41 119.3 . .
C41 C42 C43 118.9(3) . .
C41 C42 C52 117.9(3) . .
C43 C42 C52 123.1(3) . .
C44 C43 C42 118.0(3) . .
C44 C43 C45 118.1(3) . .
C42 C43 C45 123.9(3) . .
C38 C44 C43 123.3(3) . .
C38 C44 H44 118.3 . .
C43 C44 H44 118.3 . .
C46 C45 C50 118.0(3) . .
C46 C45 C43 124.4(3) . .
C50 C45 C43 117.6(3) . .
C45 C46 C47 121.6(3) . .
C45 C46 H46 119.2 . .
C47 C46 H46 119.2 . .
C48 C47 C46 120.4(3) . .
C48 C47 H47 119.8 . .
C46 C47 H47 119.8 . .
C47 C48 C49 119.0(3) . .
C47 C48 C51 121.0(3) . .
C49 C48 C51 120.0(3) . .
C50 C49 C48 119.9(3) . .
C50 C49 H49 120.1 . .
C48 C49 H49 120.1 . .
C49 C50 C45 121.2(3) . .
C49 C50 H50 119.4 . .
C45 C50 H50 119.4 . .
O7 C51 O8 125.7(3) . .
O7 C51 C48 116.7(3) . .
O8 C51 C48 117.5(3) . .
C57 C52 C53 118.8(3) . .
C57 C52 C42 120.0(3) . .
C53 C52 C42 121.2(3) . .
C52 C53 C54 120.9(3) . .
C52 C53 H53 119.6 . .
C54 C53 H53 119.6 . .
C55 C54 C53 120.5(3) . .
C55 C54 H54 119.8 . .
C53 C54 H54 119.8 . .
C54 C55 C56 119.0(3) . .
C54 C55 C58 120.2(3) . .
C56 C55 C58 120.8(3) . .
C55 C56 C57 120.3(3) . .
C55 C56 H56 119.9 . .
C57 C56 H56 119.9 . .
C52 C57 C56 120.5(3) . .
C52 C57 H57 119.8 . .
C56 C57 H57 119.8 . .
O5 C58 O6 121.4(3) . .
O5 C58 C55 120.3(4) . .
O6 C58 C55 118.3(4) . .
O8 Co1 N1 88.11(10) 6_566 .
O8 Co1 N4 85.82(9) 6_566 3_455
N1 Co1 N4 172.23(10) . 3_455
O8 Co1 O3 167.12(8) 6_566 .
N1 Co1 O3 101.38(9) . .
N4 Co1 O3 85.37(9) 3_455 .
O8 Co1 O3 90.90(8) 6_566 5_666
N1 Co1 O3 99.20(9) . 5_666
N4 Co1 O3 85.76(9) 3_455 5_666
O3 Co1 O3 79.08(8) . 5_666
O8 Co1 O1 97.97(8) 6_566 .
N1 Co1 O1 84.58(9) . .
N4 Co1 O1 91.45(9) 3_455 .
O3 Co1 O1 91.64(8) . .
O3 Co1 O1 170.49(8) 5_666 .
O7 Co2 O6 97.37(11) 6_566 7_666
O7 Co2 O1 106.13(10) 6_566 .
O6 Co2 O1 109.43(10) 7_666 .
O7 Co2 N5 98.76(11) 6_566 .
O6 Co2 N5 136.63(13) 7_666 .
O1 Co2 N5 104.21(10) . .
C1 N1 C2 104.3(3) . .
C1 N1 Co1 127.1(2) . .
C2 N1 Co1 127.8(2) . .
C1 N2 C3 106.2(3) . .
C1 N2 C4 126.1(3) . .
C3 N2 C4 127.6(3) . .
C18 N3 C16 106.6(3) . .
C18 N3 C13 126.1(3) . .
C16 N3 C13 127.3(3) . .
C18 N4 C17 104.6(3) . .
C18 N4 Co1 123.8(2) . 3_545
C17 N4 Co1 131.5(2) . 3_545
C34 N5 C36 105.0(3) . .
C34 N5 Co2 123.9(3) . .
C36 N5 Co2 127.0(2) . .
C34 N6 C35 106.2(3) . .
C34 N6 C31 126.6(3) . .
C35 N6 C31 127.2(3) . .
C21 N7 C19 105.5(5) . .
C21 N7 C22 128.9(7) . .
C19 N7 C22 125.6(6) . .
C19 N8 C20 104.0(7) . .
C40 O1 Co2 120.1(2) . .
C40 O1 Co1 123.61(19) . .
Co2 O1 Co1 113.27(9) . .
C37 O3 Co1 134.0(2) . .
C37 O3 Co1 123.98(19) . 5_666
Co1 O3 Co1 100.92(8) . 5_666
C58 O6 Co2 100.3(2) . 7_666
C51 O7 Co2 128.4(2) . 6_565
C51 O8 Co1 132.9(2) . 6_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.321(4) .
C1 N2 1.339(4) .
C1 H1 0.9300 .
C2 C3 1.354(5) .
C2 N1 1.369(4) .
C2 H2 0.9300 .
C3 N2 1.365(4) .
C3 H3 0.9300 .
C4 C5 1.368(5) .
C4 C9 1.382(5) .
C4 N2 1.419(4) .
C5 C6 1.383(5) .
C5 H5 0.9300 .
C6 C7 1.385(5) .
C6 H6 0.9300 .
C7 C8 1.388(5) .
C7 C10 1.482(4) .
C8 C9 1.392(4) .
C8 H8 0.9300 .
C9 H9 0.9300 .
C10 C11 1.387(5) .
C10 C15 1.388(5) .
C11 C12 1.387(5) .
C11 H11 0.9300 .
C12 C13 1.375(5) .
C12 H12 0.9300 .
C13 C14 1.373(5) .
C13 N3 1.433(4) .
C14 C15 1.390(4) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 C17 1.348(4) .
C16 N3 1.366(4) .
C16 H16 0.9300 .
C17 N4 1.370(4) .
C17 H17 0.9300 .
C18 N4 1.327(4) .
C18 N3 1.342(4) .
C18 H18 0.9300 .
C19 N8 1.313(7) .
C19 N7 1.384(8) .
C19 H19 0.9300 .
C20 C21 1.322(10) .
C20 N8 1.401(12) .
C20 H20 0.9300 .
C21 N7 1.354(8) .
C21 H21 0.9300 .
C22 C27 1.373(7) .
C22 C23 1.385(7) .
C22 N7 1.438(6) .
C23 C24 1.391(6) .
C23 H23 0.9300 .
C24 C25 1.377(6) .
C24 H24 0.9300 .
C25 C26 1.377(6) .
C25 C28 1.488(5) .
C26 C27 1.391(6) .
C26 H26 0.9300 .
C27 H27 0.9300 .
C28 C33 1.386(5) .
C28 C29 1.384(5) .
C29 C30 1.395(5) .
C29 H29 0.9300 .
C30 C31 1.382(5) .
C30 H30 0.9300 .
C31 C32 1.371(5) .
C31 N6 1.424(4) .
C32 C33 1.386(5) .
C32 H32 0.9300 .
C33 H33 0.9300 .
C34 N5 1.320(4) .
C34 N6 1.338(4) .
C34 H34 0.9300 .
C35 C36 1.338(5) .
C35 N6 1.383(4) .
C35 H35 0.9300 .
C36 N5 1.383(5) .
C36 H36 0.9300 .
C37 O4 1.231(4) .
C37 O3 1.294(4) .
C37 C38 1.511(4) .
C38 C39 1.382(4) .
C38 C44 1.388(4) .
C39 C41 1.391(4) .
C39 C40 1.504(4) .
C40 O2 1.213(4) .
C40 O1 1.305(4) .
C41 C42 1.398(4) .
C41 H41 0.9300 .
C42 C43 1.409(4) .
C42 C52 1.502(4) .
C43 C44 1.389(4) .
C43 C45 1.508(4) .
C44 H44 0.9300 .
C45 C46 1.367(4) .
C45 C50 1.387(5) .
C46 C47 1.384(4) .
C46 H46 0.9300 .
C47 C48 1.373(5) .
C47 H47 0.9300 .
C48 C49 1.387(5) .
C48 C51 1.509(4) .
C49 C50 1.385(5) .
C49 H49 0.9300 .
C50 H50 0.9300 .
C51 O7 1.254(4) .
C51 O8 1.266(4) .
C52 C57 1.376(5) .
C52 C53 1.379(5) .
C53 C54 1.377(5) .
C53 H53 0.9300 .
C54 C55 1.380(5) .
C54 H54 0.9300 .
C55 C56 1.379(5) .
C55 C58 1.500(5) .
C56 C57 1.392(5) .
C56 H56 0.9300 .
C57 H57 0.9300 .
C58 O5 1.237(5) .
C58 O6 1.262(5) .
Co1 O8 2.088(2) 6_566
Co1 N1 2.111(3) .
Co1 N4 2.118(3) 3_455
Co1 O3 2.166(2) .
Co1 O3 2.192(2) 5_666
Co1 O1 2.197(2) .
Co2 O7 1.976(2) 6_566
Co2 O6 1.982(3) 7_666
Co2 O1 2.016(2) .
Co2 N5 2.021(3) .
N4 Co1 2.118(3) 3_545
O3 Co1 2.192(2) 5_666
O6 Co2 1.982(3) 7_666
O7 Co2 1.976(2) 6_565
O8 Co1 2.088(2) 6_565
