#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:26:07 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180505 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/74/7217497.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_7217497
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_moiety         'C50 H38 Co2 N8 O8, 2(H2 O)'
_chemical_formula_sum            'C50 H42 Co2 N8 O10'
_chemical_formula_weight         1032.78
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 120.491(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.591(3)
_cell_length_b                   16.362(3)
_cell_length_c                   21.032(3)
_cell_measurement_reflns_used    1791
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.67
_cell_measurement_theta_min      2.62
_cell_volume                     4623.3(14)
_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 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.1289
_diffrn_reflns_av_sigmaI/netI    0.1566
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22842
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.96
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.788
_exptl_absorpt_correction_T_max  0.8843
_exptl_absorpt_correction_T_min  0.8274
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2128
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.677
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       0.0078(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     636
_refine_ls_number_reflns         8025
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.1510
_refine_ls_R_factor_gt           0.0661
_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)+(0.0501P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1310
_refine_ls_wR_factor_ref         0.1626
_reflns_number_gt                3672
_reflns_number_total             8025
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7216346
_cod_data_source_file            c4ce00760c2.cif
_cod_data_source_block           z
_cod_original_cell_volume        4622(14)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7217497
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 -0.0832(3) 0.0327(3) -0.1778(2) 0.0409(12) Uani 1 1 d .
C2 C -0.0711(3) 0.0999(2) -0.1256(2) 0.0364(12) Uani 1 1 d .
C3 C -0.1523(3) 0.1415(3) -0.1335(2) 0.0394(13) Uani 1 1 d .
C4 C -0.2532(4) 0.1112(3) -0.1775(2) 0.0440(13) Uani 1 1 d .
C5 C -0.1372(3) 0.2098(3) -0.0909(2) 0.0433(13) Uani 1 1 d .
H5 H -0.1925 0.2395 -0.0984 0.052 Uiso 1 1 calc R
C6 C -0.0463(4) 0.2360(2) -0.0387(2) 0.0422(13) Uani 1 1 d .
C7 C 0.0349(4) 0.1921(3) -0.0291(2) 0.0407(13) Uani 1 1 d .
C8 C 0.0197(4) 0.1253(3) -0.0740(2) 0.0425(13) Uani 1 1 d .
H8 H 0.0749 0.0968 -0.0681 0.051 Uiso 1 1 calc R
C9 C 0.1347(3) 0.2149(2) 0.0276(2) 0.0374(12) Uani 1 1 d .
C10 C 0.1693(3) 0.2914(3) 0.0303(2) 0.0488(14) Uani 1 1 d .
H10 H 0.1307 0.3291 -0.0063 0.059 Uiso 1 1 calc R
C11 C 0.2594(4) 0.3127(3) 0.0859(2) 0.0545(15) Uani 1 1 d .
H11 H 0.2831 0.3652 0.0872 0.065 Uiso 1 1 calc R
C12 C 0.3169(4) 0.2588(3) 0.1406(2) 0.0462(14) Uani 1 1 d .
C13 C 0.2814(4) 0.1807(3) 0.1368(2) 0.0485(14) Uani 1 1 d .
H13 H 0.3192 0.1432 0.1738 0.058 Uiso 1 1 calc R
C14 C 0.1930(4) 0.1585(3) 0.0800(2) 0.0469(14) Uani 1 1 d .
H14 H 0.1711 0.1048 0.0761 0.056 Uiso 1 1 calc R
C15 C 0.4121(4) 0.2853(3) 0.2035(2) 0.0500(15) Uani 1 1 d .
C16 C -0.0380(3) 0.3056(3) 0.0089(2) 0.0427(13) Uani 1 1 d .
C17 C -0.0771(4) 0.3810(3) -0.0210(2) 0.0523(15) Uani 1 1 d .
H17 H -0.1068 0.3887 -0.0717 0.063 Uiso 1 1 calc R
C18 C -0.0727(4) 0.4452(3) 0.0231(2) 0.0538(15) Uani 1 1 d .
H18 H -0.0978 0.4961 0.0022 0.065 Uiso 1 1 calc R
C19 C -0.0317(4) 0.4342(3) 0.0969(2) 0.0460(13) Uani 1 1 d .
C20 C 0.0058(4) 0.3588(3) 0.1248(2) 0.0534(15) Uani 1 1 d .
H20 H 0.0333 0.3501 0.1752 0.064 Uiso 1 1 calc R
C21 C 0.0047(4) 0.2959(3) 0.0821(2) 0.0498(14) Uani 1 1 d .
H21 H 0.0335 0.2461 0.1037 0.060 Uiso 1 1 calc R
C22 C -0.0294(4) 0.5004(3) 0.1447(3) 0.0529(14) Uani 1 1 d .
C23 C 0.5995(5) 0.5185(5) 0.1621(4) 0.158(3) Uani 1 1 d .
H23 H 0.6654 0.5025 0.1819 0.189 Uiso 1 1 calc R
C24 C 0.5522(6) 0.5727(6) 0.1071(5) 0.208(4) Uani 1 1 d .
H24 H 0.5803 0.6034 0.0850 0.250 Uiso 1 1 calc R
C25 C 0.4580(4) 0.5266(3) 0.1386(3) 0.0639(16) Uani 1 1 d .
H25 H 0.4004 0.5180 0.1406 0.077 Uiso 1 1 calc R
C26 C 0.3842(4) 0.6203(3) 0.0319(3) 0.0549(16) Uani 1 1 d .
C27 C 0.3908(4) 0.7026(3) 0.0371(2) 0.0568(16) Uani 1 1 d .
H27 H 0.4407 0.7259 0.0806 0.068 Uiso 1 1 calc R
C28 C 0.3270(4) 0.7531(3) -0.0191(2) 0.0519(15) Uani 1 1 d .
C29 C 0.2563(4) 0.7141(3) -0.0800(2) 0.0470(14) Uani 1 1 d .
C30 C 0.2486(4) 0.6301(3) -0.0845(2) 0.0543(16) Uani 1 1 d .
H30 H 0.1980 0.6065 -0.1275 0.065 Uiso 1 1 calc R
C31 C 0.2987(4) 0.4891(3) -0.0350(3) 0.076(2) Uani 1 1 d .
H31A H 0.2538 0.4730 -0.0187 0.114 Uiso 1 1 calc R
H31B H 0.3620 0.4633 -0.0048 0.114 Uiso 1 1 calc R
H31C H 0.2719 0.4729 -0.0855 0.114 Uiso 1 1 calc R
C32 C 0.3386(4) 0.8438(3) -0.0117(3) 0.078(2) Uani 1 1 d .
H32A H 0.3144 0.8677 -0.0595 0.117 Uiso 1 1 calc R
H32B H 0.4076 0.8572 0.0196 0.117 Uiso 1 1 calc R
H32C H 0.3011 0.8647 0.0095 0.117 Uiso 1 1 calc R
C33 C 0.1692(5) 0.7483(3) -0.2112(2) 0.082(2) Uani 1 1 d .
H33 H 0.1991 0.7102 -0.2266 0.099 Uiso 1 1 calc R
C34 C 0.0995(5) 0.8013(3) -0.2530(3) 0.082(2) Uani 1 1 d .
H34 H 0.0718 0.8067 -0.3037 0.098 Uiso 1 1 calc R
C35 C 0.1286(4) 0.8202(3) -0.1452(2) 0.0460(13) Uani 1 1 d .
H35 H 0.1267 0.8404 -0.1046 0.055 Uiso 1 1 calc R
C36 C 0.4560(4) 0.4553(3) 0.3350(3) 0.0741(18) Uani 1 1 d .
H36 H 0.4008 0.4227 0.3060 0.089 Uiso 1 1 calc R
C37 C 0.4630(4) 0.5072(3) 0.3855(3) 0.0777(17) Uani 1 1 d .
H37 H 0.4146 0.5181 0.3978 0.093 Uiso 1 1 calc R
C38 C 0.5951(4) 0.5076(3) 0.3818(2) 0.0519(14) Uani 1 1 d .
H38 H 0.6595 0.5194 0.3928 0.062 Uiso 1 1 calc R
C39 C 0.5979(4) 0.5993(3) 0.4733(2) 0.0492(14) Uani 1 1 d .
C40 C 0.5604(4) 0.6778(3) 0.4628(2) 0.0534(15) Uani 1 1 d .
C41 C 0.6121(4) 0.7301(3) 0.5219(2) 0.0552(15) Uani 1 1 d .
H41 H 0.5912 0.7841 0.5181 0.066 Uiso 1 1 calc R
C42 C 0.6923(4) 0.7043(3) 0.5850(2) 0.0496(14) Uani 1 1 d .
C43 C 0.7286(4) 0.6261(3) 0.5943(3) 0.0569(16) Uani 1 1 d .
C44 C 0.6764(4) 0.5740(3) 0.5351(2) 0.0524(15) Uani 1 1 d .
H44 H 0.6969 0.5200 0.5389 0.063 Uiso 1 1 calc R
C45 C 0.8168(5) 0.5989(3) 0.6624(3) 0.082(2) Uani 1 1 d .
H45A H 0.8377 0.5466 0.6544 0.123 Uiso 1 1 calc R
H45B H 0.8010 0.5943 0.7009 0.123 Uiso 1 1 calc R
H45C H 0.8695 0.6378 0.6767 0.123 Uiso 1 1 calc R
C46 C 0.4763(4) 0.7078(3) 0.3930(2) 0.0727(19) Uani 1 1 d .
H46A H 0.4809 0.6861 0.3524 0.109 Uiso 1 1 calc R
H46B H 0.4782 0.7664 0.3920 0.109 Uiso 1 1 calc R
H46C H 0.4149 0.6904 0.3890 0.109 Uiso 1 1 calc R
C47 C 0.8152(4) 0.8094(3) 0.6522(2) 0.0490(13) Uani 1 1 d .
H47 H 0.8401 0.8099 0.6203 0.059 Uiso 1 1 calc R
C48 C 0.7928(5) 0.8365(4) 0.7383(3) 0.0919(19) Uani 1 1 d .
H48 H 0.7978 0.8599 0.7803 0.110 Uiso 1 1 calc R
C49 C 0.7272(5) 0.7791(4) 0.6978(3) 0.096(2) Uani 1 1 d .
H49 H 0.6798 0.7552 0.7062 0.115 Uiso 1 1 calc R
C117 C 0.3116(4) 0.5807(3) -0.0289(3) 0.0567(16) Uani 1 1 d .
Co1 Co 0.56390(5) 0.40619(4) 0.25697(3) 0.04303(19) Uani 1 1 d .
Co2 Co -0.03510(5) -0.07081(3) -0.24663(3) 0.03891(18) Uani 1 1 d .
N1 N 0.5406(3) 0.4921(2) 0.1833(2) 0.0541(12) Uani 1 1 d .
N2 N 0.4605(4) 0.5743(3) 0.0905(2) 0.0672(13) Uani 1 1 d .
N3 N 0.1883(3) 0.7601(2) -0.14224(18) 0.0466(11) Uani 1 1 d .
N4 N 0.0742(3) 0.8467(2) -0.21137(19) 0.0462(11) Uani 1 1 d .
N5 N 0.5377(3) 0.4561(2) 0.3313(2) 0.0512(11) Uani 1 1 d .
N6 N 0.5536(3) 0.5411(2) 0.4154(2) 0.0560(12) Uani 1 1 d .
N7 N 0.7433(3) 0.7630(2) 0.64236(19) 0.0531(12) Uani 1 1 d .
N8 N 0.8506(3) 0.8558(2) 0.71063(18) 0.0422(10) Uani 1 1 d .
O1 O -0.0153(2) -0.02143(17) -0.15415(15) 0.0474(9) Uani 1 1 d .
O2 O -0.1508(3) 0.03497(18) -0.24105(15) 0.0546(10) Uani 1 1 d .
O3 O -0.2722(2) 0.04029(19) -0.16942(17) 0.0583(10) Uani 1 1 d .
O4 O -0.3201(2) 0.16112(18) -0.21715(16) 0.0546(11) Uani 1 1 d .
O5 O -0.0095(3) 0.48050(19) 0.20745(17) 0.0618(10) Uani 1 1 d .
O6 O -0.0543(3) 0.5709(2) 0.12115(18) 0.0710(12) Uani 1 1 d .
O7 O 0.4462(3) 0.3504(2) 0.19298(17) 0.0643(11) Uani 1 1 d .
O8 O 0.4526(3) 0.2457(3) 0.25850(19) 0.0895(15) Uani 1 1 d .
O1W O 0.6275(3) 0.1721(2) 0.2984(2) 0.176(3) Uani 1 1 d GD
H1W H 0.6118 0.2024 0.2630 0.264 Uiso 1 1 d GD
H2W H 0.5809 0.1467 0.2966 0.264 Uiso 1 1 d GD
O2W O 0.1478(4) 0.9447(3) 0.9817(2) 0.1017(15) Uani 1 1 d GD
H3W H 0.1660 0.8968 0.9897 0.153 Uiso 1 1 d GD
H4W H 0.1048 0.9565 0.9916 0.153 Uiso 1 1 d GD
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
O2 C1 O1 122.7(4) . .
O2 C1 C2 120.0(4) . .
O1 C1 C2 117.0(4) . .
C8 C2 C3 118.4(4) . .
C8 C2 C1 120.6(4) . .
C3 C2 C1 120.7(4) . .
C2 C3 C5 118.8(4) . .
C2 C3 C4 122.9(4) . .
C5 C3 C4 117.8(4) . .
O3 C4 O4 122.0(5) . .
O3 C4 C3 119.5(4) . .
O4 C4 C3 118.0(4) . .
O3 C4 Co1 71.3(3) . 4_465
O4 C4 Co1 50.9(3) . 4_465
C3 C4 Co1 165.0(3) . 4_465
C6 C5 C3 123.3(5) . .
C6 C5 H5 118.3 . .
C3 C5 H5 118.3 . .
C5 C6 C7 117.5(4) . .
C5 C6 C16 119.4(5) . .
C7 C6 C16 122.9(4) . .
C6 C7 C8 119.0(4) . .
C6 C7 C9 120.7(4) . .
C8 C7 C9 120.3(4) . .
C2 C8 C7 122.8(5) . .
C2 C8 H8 118.6 . .
C7 C8 H8 118.6 . .
C10 C9 C14 120.2(4) . .
C10 C9 C7 120.7(4) . .
C14 C9 C7 119.1(4) . .
C11 C10 C9 119.7(4) . .
C11 C10 H10 120.1 . .
C9 C10 H10 120.2 . .
C10 C11 C12 121.2(5) . .
C10 C11 H11 119.4 . .
C12 C11 H11 119.4 . .
C11 C12 C13 118.5(4) . .
C11 C12 C15 120.0(5) . .
C13 C12 C15 121.4(4) . .
C14 C13 C12 120.4(4) . .
C14 C13 H13 119.8 . .
C12 C13 H13 119.8 . .
C13 C14 C9 119.9(5) . .
C13 C14 H14 120.0 . .
C9 C14 H14 120.1 . .
O8 C15 O7 124.6(5) . .
O8 C15 C12 120.7(5) . .
O7 C15 C12 114.7(4) . .
C21 C16 C17 118.6(4) . .
C21 C16 C6 120.5(4) . .
C17 C16 C6 120.9(4) . .
C16 C17 C18 120.9(4) . .
C16 C17 H17 119.6 . .
C18 C17 H17 119.5 . .
C19 C18 C17 120.1(4) . .
C19 C18 H18 119.9 . .
C17 C18 H18 119.9 . .
C18 C19 C20 117.6(4) . .
C18 C19 C22 121.3(4) . .
C20 C19 C22 121.1(4) . .
C21 C20 C19 122.7(4) . .
C21 C20 H20 118.6 . .
C19 C20 H20 118.7 . .
C16 C21 C20 120.0(4) . .
C16 C21 H21 120.0 . .
C20 C21 H21 120.0 . .
O5 C22 O6 122.1(4) . .
O5 C22 C19 116.3(4) . .
O6 C22 C19 121.3(4) . .
N1 C23 C24 110.3(7) . .
N1 C23 C25 38.4(3) . .
C24 C23 C25 71.9(5) . .
N1 C23 H23 124.9 . .
C24 C23 H23 124.9 . .
C25 C23 H23 163.0 . .
N2 C24 C23 107.1(7) . .
N2 C24 H24 126.5 . .
C23 C24 H24 126.4 . .
N1 C25 N2 115.0(6) . .
N1 C25 C23 38.5(3) . .
N2 C25 C23 76.5(4) . .
N1 C25 H25 122.5 . .
N2 C25 H25 122.5 . .
C23 C25 H25 161.0 . .
C27 C26 C117 122.8(4) . .
C27 C26 N2 117.6(4) . .
C117 C26 N2 119.5(5) . .
C26 C27 C28 122.7(4) . .
C26 C27 H27 118.6 . .
C28 C27 H27 118.7 . .
C29 C28 C27 114.7(4) . .
C29 C28 C32 124.4(4) . .
C27 C28 C32 120.9(4) . .
C28 C29 C30 122.4(4) . .
C28 C29 N3 119.6(4) . .
C30 C29 N3 118.0(4) . .
C117 C30 C29 122.6(4) . .
C117 C30 H30 118.7 . .
C29 C30 H30 118.7 . .
C117 C31 H31A 109.5 . .
C117 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C117 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C28 C32 H32A 109.5 . .
C28 C32 H32B 109.4 . .
H32A C32 H32B 109.5 . .
C28 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C34 C33 N3 106.5(5) . .
C34 C33 H33 126.8 . .
N3 C33 H33 126.8 . .
C33 C34 N4 110.1(4) . .
C33 C34 H34 125.0 . .
N4 C34 H34 125.0 . .
N4 C35 N3 111.2(4) . .
N4 C35 H35 124.4 . .
N3 C35 H35 124.4 . .
N5 C36 C37 110.8(5) . .
N5 C36 H36 124.6 . .
C37 C36 H36 124.6 . .
C36 C37 N6 106.3(5) . .
C36 C37 H37 126.9 . .
N6 C37 H37 126.8 . .
N6 C38 N5 113.2(5) . .
N6 C38 H38 123.5 . .
N5 C38 H38 123.3 . .
C44 C39 C40 123.7(4) . .
C44 C39 N6 116.0(4) . .
C40 C39 N6 120.3(4) . .
C39 C40 C41 115.2(4) . .
C39 C40 C46 124.1(4) . .
C41 C40 C46 120.6(5) . .
C42 C41 C40 121.2(5) . .
C42 C41 H41 119.4 . .
C40 C41 H41 119.4 . .
C41 C42 C43 122.8(4) . .
C41 C42 N7 117.5(4) . .
C43 C42 N7 119.6(4) . .
C42 C43 C44 115.7(5) . .
C42 C43 C45 122.5(4) . .
C44 C43 C45 121.7(5) . .
C39 C44 C43 121.5(5) . .
C39 C44 H44 119.3 . .
C43 C44 H44 119.3 . .
C43 C45 H45A 109.5 . .
C43 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C43 C45 H45C 109.4 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C40 C46 H46A 109.4 . .
C40 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C40 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
N7 C47 N8 114.4(5) . .
N7 C47 H47 122.8 . .
N8 C47 H47 122.8 . .
C49 C48 N8 111.0(5) . .
C49 C48 H48 124.5 . .
N8 C48 H48 124.5 . .
C48 C49 N7 105.9(6) . .
C48 C49 H49 127.1 . .
N7 C49 H49 127.0 . .
C30 C117 C26 114.8(4) . .
C30 C117 C31 120.9(5) . .
C26 C117 C31 124.2(4) . .
O7 Co1 O4 111.0(2) . 4_666
O7 Co1 N5 104.4(2) . .
O4 Co1 N5 123.18(18) 4_666 .
O7 Co1 N1 93.4(2) . .
O4 Co1 N1 113.3(2) 4_666 .
N5 Co1 N1 107.2(2) . .
O7 Co1 O3 169.41(15) . 4_666
O4 Co1 O3 59.18(18) 4_666 4_666
N5 Co1 O3 85.33(19) . 4_666
N1 Co1 O3 87.59(19) . 4_666
O7 Co1 C4 140.96(18) . 4_666
O4 Co1 C4 29.97(14) 4_666 4_666
N5 Co1 C4 104.4(2) . 4_666
N1 Co1 C4 102.63(19) . 4_666
O3 Co1 C4 29.26(14) 4_666 4_666
O5 Co2 N8 128.19(17) 4_565 1_444
O5 Co2 O1 102.24(17) 4_565 .
N8 Co2 O1 110.76(18) 1_444 .
O5 Co2 N4 110.6(2) 4_565 1_545
N8 Co2 N4 99.4(2) 1_444 1_545
O1 Co2 N4 103.44(18) . 1_545
C23 N1 C25 103.1(5) . .
C23 N1 Co1 129.2(4) . .
C25 N1 Co1 127.2(4) . .
C24 N2 C25 104.2(5) . .
C24 N2 C26 124.8(6) . .
C25 N2 C26 130.9(5) . .
C35 N3 C33 106.8(4) . .
C35 N3 C29 127.9(4) . .
C33 N3 C29 125.3(4) . .
C35 N4 C34 105.5(4) . .
C35 N4 Co2 126.9(3) . 1_565
C34 N4 Co2 127.3(3) . 1_565
C38 N5 C36 104.2(5) . .
C38 N5 Co1 125.6(4) . .
C36 N5 Co1 129.5(4) . .
C38 N6 C37 105.5(4) . .
C38 N6 C39 126.2(5) . .
C37 N6 C39 128.2(5) . .
C47 N7 C49 106.2(4) . .
C47 N7 C42 127.0(4) . .
C49 N7 C42 126.8(5) . .
C47 N8 C48 102.5(4) . .
C47 N8 Co2 130.0(4) . 1_666
C48 N8 Co2 127.3(3) . 1_666
C1 O1 Co2 102.5(3) . .
C4 O3 Co1 79.5(3) . 4_465
C4 O4 Co1 99.1(3) . 4_465
C22 O5 Co2 109.4(3) . 4_566
C15 O7 Co1 129.3(3) . .
H1W O1W H2W 114.5 . .
H3W O2W H4W 114.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.208(5) .
C1 O1 1.272(5) .
C1 C2 1.497(6) .
C2 C8 1.340(6) .
C2 C3 1.371(7) .
C3 C5 1.376(6) .
C3 C4 1.450(7) .
C4 O3 1.230(5) .
C4 O4 1.252(5) .
C4 Co1 2.474(7) 4_465
C5 C6 1.347(6) .
C5 H5 0.9300 .
C6 C7 1.379(7) .
C6 C16 1.479(6) .
C7 C8 1.384(6) .
C7 C9 1.449(6) .
C8 H8 0.9300 .
C9 C10 1.354(6) .
C9 C14 1.369(6) .
C10 C11 1.339(6) .
C10 H10 0.9300 .
C11 C12 1.364(6) .
C11 H11 0.9300 .
C12 C13 1.378(7) .
C12 C15 1.466(6) .
C13 C14 1.337(6) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C15 O8 1.190(5) .
C15 O7 1.259(6) .
C16 C21 1.341(6) .
C16 C17 1.378(6) .
C17 C18 1.380(6) .
C17 H17 0.9300 .
C18 C19 1.357(6) .
C18 H18 0.9300 .
C19 C20 1.364(6) .
C19 C22 1.467(6) .
C20 C21 1.361(6) .
C20 H20 0.9300 .
C21 H21 0.9300 .
C22 O5 1.236(6) .
C22 O6 1.237(5) .
C23 N1 1.283(8) .
C23 C24 1.342(9) .
C23 C25 2.005(10) .
C23 H23 0.9300 .
C24 N2 1.289(10) .
C24 H24 0.9300 .
C25 N1 1.278(6) .
C25 N2 1.293(6) .
C25 H25 0.9300 .
C26 C27 1.350(7) .
C26 C117 1.367(7) .
C26 N2 1.419(6) .
C27 C28 1.370(6) .
C27 H27 0.9300 .
C28 C29 1.353(6) .
C28 C32 1.493(7) .
C29 C30 1.380(6) .
C29 N3 1.411(5) .
C30 C117 1.349(6) .
C30 H30 0.9300 .
C31 C117 1.508(7) .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C33 C34 1.318(7) .
C33 N3 1.337(6) .
C33 H33 0.9300 .
C34 N4 1.349(6) .
C34 H34 0.9300 .
C35 N4 1.282(5) .
C35 N3 1.334(6) .
C35 H35 0.9300 .
C36 N5 1.314(7) .
C36 C37 1.320(7) .
C36 H36 0.9300 .
C37 N6 1.340(7) .
C37 H37 0.9300 .
C38 N6 1.297(6) .
C38 N5 1.293(5) .
C38 H38 0.9300 .
C39 C44 1.321(6) .
C39 C40 1.381(7) .
C39 N6 1.419(6) .
C40 C41 1.382(6) .
C40 C46 1.470(7) .
C41 C42 1.349(6) .
C41 H41 0.9300 .
C42 C43 1.373(7) .
C42 N7 1.427(6) .
C43 C44 1.382(6) .
C43 C45 1.463(7) .
C44 H44 0.9300 .
C45 H45A 0.9600 .
C45 H45B 0.9600 .
C45 H45C 0.9600 .
C46 H46A 0.9600 .
C46 H46B 0.9600 .
C46 H46C 0.9600 .
C47 N7 1.280(6) .
C47 N8 1.306(5) .
C47 H47 0.9300 .
C48 C49 1.329(7) .
C48 N8 1.334(7) .
C48 H48 0.9300 .
C49 N7 1.338(7) .
C49 H49 0.9300 .
Co1 O7 1.872(5) .
Co1 O4 1.944(5) 4_666
Co1 N5 1.981(5) .
Co1 N1 1.983(5) .
Co1 O3 2.383(6) 4_666
Co1 C4 2.474(7) 4_666
Co2 O5 1.914(4) 4_565
Co2 N8 1.949(5) 1_444
Co2 O1 1.980(4) .
Co2 N4 1.998(5) 1_545
N4 Co2 1.998(5) 1_565
N8 Co2 1.949(5) 1_666
O3 Co1 2.383(6) 4_465
O4 Co1 1.944(5) 4_465
O5 Co2 1.914(4) 4_566
O1W H1W 0.8203 .
O1W H2W 0.8205 .
O2W H3W 0.8203 .
O2W H4W 0.8200 .
