#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:12:15 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180470 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/39/7213950.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_7213950
loop_
_publ_author_name
'Fan, Liming'
'Zhang, Xiutang'
'Zhang, Wei'
'Ding, Yuanshuai'
'Fan, Weiliu'
'Sun, Liming'
'Zhao, Xian'
_publ_section_title
;
 Syntheses, structures, and properties of a series of 2D and 3D
 coordination polymers based on trifunctional pyridinedicarboxylate and
 different (bis)imidazole bridging ligands
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              2144
_journal_paper_doi               10.1039/c3ce42203h
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         '2(C56 H42 Co2 N6 O11), 5(H2 O)'
_chemical_formula_sum            'C112 H94 Co4 N12 O27'
_chemical_formula_weight         2275.71
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 117.075(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   27.381(6)
_cell_length_b                   11.289(2)
_cell_length_c                   18.020(4)
_cell_measurement_reflns_used    1579
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.80
_cell_measurement_theta_min      2.32
_cell_volume                     4959.6(18)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0499
_diffrn_reflns_av_sigmaI/netI    0.0926
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12957
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.27
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.746
_exptl_absorpt_correction_T_max  0.9496
_exptl_absorpt_correction_T_min  0.7253
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2348
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.447
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     732
_refine_ls_number_reflns         7812
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0585
_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)+(0.0680P)²+4.5082P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1293
_refine_ls_wR_factor_ref         0.1518
_reflns_number_gt                5704
_reflns_number_total             7812
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce42203h.txt
_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/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        4959.6(17)
_cod_original_sg_symbol_H-M      C2
_cod_database_code               7213950
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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
C1 C 0.1396(3) -0.0678(8) 1.3171(5) 0.0277(18) Uani 1 1 d .
H1 H 0.1481 -0.1219 1.3602 0.033 Uiso 1 1 calc R
C2 C 0.0823(3) -0.0099(7) 1.1823(5) 0.0309(19) Uani 1 1 d .
H2 H 0.0515 -0.0244 1.1320 0.037 Uiso 1 1 calc R
C3 C 0.1130(3) 0.0928(7) 1.1893(4) 0.0259(18) Uani 1 1 d .
C4 C 0.1593(3) 0.1093(8) 1.2664(5) 0.0338(19) Uani 1 1 d .
H4 H 0.1813 0.1757 1.2744 0.041 Uiso 1 1 calc R
C5 C 0.1728(3) 0.0295(8) 1.3302(4) 0.0270(18) Uani 1 1 d .
C6 C 0.2202(3) 0.0468(8) 1.4149(5) 0.0278(19) Uani 1 1 d .
C7 C 0.2619(3) 0.1251(9) 1.4296(5) 0.041(2) Uani 1 1 d .
H7 H 0.2608 0.1694 1.3853 0.050 Uiso 1 1 calc R
C8 C 0.3053(3) 0.1406(8) 1.5071(5) 0.039(2) Uani 1 1 d .
H8 H 0.3327 0.1945 1.5139 0.046 Uiso 1 1 calc R
C9 C 0.3089(3) 0.0775(7) 1.5749(5) 0.0298(19) Uani 1 1 d .
C10 C 0.2688(4) -0.0028(9) 1.5625(6) 0.052(3) Uani 1 1 d .
H10 H 0.2708 -0.0478 1.6070 0.062 Uiso 1 1 calc R
C11 C 0.2244(4) -0.0183(9) 1.4829(5) 0.056(3) Uani 1 1 d .
H11 H 0.1973 -0.0733 1.4757 0.067 Uiso 1 1 calc R
C12 C 0.3543(3) 0.1022(8) 1.6615(5) 0.034(2) Uani 1 1 d .
C13 C 0.0964(3) 0.1757(7) 1.1196(5) 0.0265(18) Uani 1 1 d .
C14 C 0.0996(3) 0.2979(8) 1.1336(5) 0.036(2) Uani 1 1 d .
H14 H 0.1137 0.3262 1.1879 0.043 Uiso 1 1 calc R
C15 C 0.0823(4) 0.3766(8) 1.0690(5) 0.038(2) Uani 1 1 d .
H15 H 0.0847 0.4574 1.0803 0.046 Uiso 1 1 calc R
C16 C 0.0615(3) 0.3390(7) 0.9883(5) 0.0272(18) Uani 1 1 d .
C17 C 0.0582(3) 0.2179(8) 0.9727(5) 0.034(2) Uani 1 1 d .
H17 H 0.0448 0.1905 0.9183 0.041 Uiso 1 1 calc R
C18 C 0.0750(3) 0.1372(8) 1.0384(5) 0.036(2) Uani 1 1 d .
H18 H 0.0716 0.0563 1.0272 0.044 Uiso 1 1 calc R
C19 C 0.0396(3) 0.4251(8) 0.9168(4) 0.0298(19) Uani 1 1 d .
C20 C 0.1312(3) 0.2685(8) 0.8274(5) 0.0317(18) Uani 1 1 d .
H20 H 0.1392 0.3206 0.8714 0.038 Uiso 1 1 calc R
C21 C 0.1670(3) 0.1761(7) 0.8420(4) 0.0241(17) Uani 1 1 d .
C22 C 0.1537(3) 0.1019(8) 0.7733(4) 0.0307(19) Uani 1 1 d .
H22 H 0.1762 0.0376 0.7784 0.037 Uiso 1 1 calc R
C23 C 0.1081(3) 0.1220(8) 0.6980(4) 0.0314(19) Uani 1 1 d .
C24 C 0.0757(3) 0.2145(8) 0.6934(5) 0.034(2) Uani 1 1 d .
H24 H 0.0441 0.2267 0.6437 0.040 Uiso 1 1 calc R
C25 C 0.0934(3) 0.0394(8) 0.6265(5) 0.0294(18) Uani 1 1 d .
C26 C 0.0985(4) -0.0810(8) 0.6360(5) 0.043(2) Uani 1 1 d .
H26 H 0.1117 -0.1137 0.6890 0.052 Uiso 1 1 calc R
C27 C 0.0842(4) -0.1553(8) 0.5674(5) 0.041(2) Uani 1 1 d .
H27 H 0.0877 -0.2369 0.5751 0.050 Uiso 1 1 calc R
C28 C 0.0645(3) -0.1085(8) 0.4868(5) 0.032(2) Uani 1 1 d .
C29 C 0.0596(4) 0.0125(8) 0.4777(6) 0.039(2) Uani 1 1 d .
H29 H 0.0464 0.0452 0.4246 0.047 Uiso 1 1 calc R
C30 C 0.0737(3) 0.0861(8) 0.5447(5) 0.033(2) Uani 1 1 d .
H30 H 0.0704 0.1676 0.5367 0.040 Uiso 1 1 calc R
C31 C 0.0480(3) -0.1878(8) 0.4124(5) 0.033(2) Uani 1 1 d .
C32 C 0.2161(3) 0.1606(7) 0.9227(5) 0.0289(19) Uani 1 1 d .
C33 C 0.2602(3) 0.0941(8) 0.9296(5) 0.037(2) Uani 1 1 d .
H33 H 0.2596 0.0600 0.8822 0.045 Uiso 1 1 calc R
C34 C 0.3050(3) 0.0776(9) 1.0058(5) 0.041(2) Uani 1 1 d .
H34 H 0.3338 0.0306 1.0090 0.050 Uiso 1 1 calc R
C35 C 0.3086(3) 0.1286(8) 1.0776(5) 0.034(2) Uani 1 1 d .
C36 C 0.2648(4) 0.1946(9) 1.0716(5) 0.049(3) Uani 1 1 d .
H36 H 0.2657 0.2291 1.1190 0.058 Uiso 1 1 calc R
C37 C 0.2193(3) 0.2100(8) 0.9951(5) 0.044(2) Uani 1 1 d .
H37 H 0.1900 0.2549 0.9923 0.053 Uiso 1 1 calc R
C38 C 0.3581(4) 0.1063(8) 1.1595(5) 0.037(2) Uani 1 1 d .
C39 C -0.0655(4) 0.2939(10) 0.6785(5) 0.055(3) Uani 1 1 d .
H39 H -0.0561 0.2618 0.7308 0.066 Uiso 1 1 calc R
C40 C -0.1111(3) 0.2674(11) 0.6081(5) 0.061(3) Uani 1 1 d .
H40 H -0.1376 0.2118 0.6025 0.074 Uiso 1 1 calc R
C41 C -0.0638(3) 0.3970(8) 0.5816(5) 0.044(2) Uani 1 1 d .
H41 H -0.0526 0.4490 0.5524 0.053 Uiso 1 1 calc R
C42 C -0.1511(3) 0.3378(8) 0.4614(5) 0.0313(19) Uani 1 1 d .
C43 C -0.1503(4) 0.4235(11) 0.4099(5) 0.066(3) Uani 1 1 d .
H43 H -0.1235 0.4821 0.4306 0.079 Uiso 1 1 calc R
C44 C -0.1892(4) 0.4262(11) 0.3257(5) 0.064(3) Uani 1 1 d .
H44 H -0.1880 0.4860 0.2911 0.077 Uiso 1 1 calc R
C45 C -0.2295(3) 0.3395(8) 0.2940(5) 0.0322(19) Uani 1 1 d .
C46 C -0.2292(4) 0.2543(11) 0.3467(5) 0.085(4) Uani 1 1 d .
H46 H -0.2558 0.1954 0.3267 0.102 Uiso 1 1 calc R
C47 C -0.1900(4) 0.2521(12) 0.4303(6) 0.080(4) Uani 1 1 d .
H47 H -0.1907 0.1917 0.4648 0.096 Uiso 1 1 calc R
C48 C -0.2711(3) 0.3428(8) 0.2043(5) 0.036(2) Uani 1 1 d .
C49 C -0.2642(4) 0.4094(9) 0.1452(5) 0.057(3) Uani 1 1 d .
H49 H -0.2320 0.4528 0.1619 0.069 Uiso 1 1 calc R
C50 C -0.3026(3) 0.4142(8) 0.0634(5) 0.052(3) Uani 1 1 d .
H50 H -0.2961 0.4572 0.0248 0.062 Uiso 1 1 calc R
C51 C -0.3515(3) 0.3537(8) 0.0392(5) 0.034(2) Uani 1 1 d .
C52 C -0.3589(3) 0.2845(9) 0.0948(5) 0.046(2) Uani 1 1 d .
H52 H -0.3905 0.2390 0.0775 0.055 Uiso 1 1 calc R
C53 C -0.3199(3) 0.2814(9) 0.1765(5) 0.040(2) Uani 1 1 d .
H53 H -0.3265 0.2366 0.2144 0.048 Uiso 1 1 calc R
C54 C -0.3974(3) 0.4504(10) -0.1004(5) 0.054(3) Uani 1 1 d .
H54 H -0.3722 0.5105 -0.0920 0.064 Uiso 1 1 calc R
C55 C -0.4454(3) 0.4327(9) -0.1696(5) 0.048(2) Uani 1 1 d .
H55 H -0.4589 0.4800 -0.2171 0.058 Uiso 1 1 calc R
C56 C -0.4372(3) 0.2962(8) -0.0835(5) 0.040(2) Uani 1 1 d .
H56 H -0.4434 0.2291 -0.0592 0.049 Uiso 1 1 calc R
Co1 Co 0.04563(4) -0.23462(16) 1.24577(6) 0.0265(3) Uani 1 1 d D
Co2 Co 0.03932(4) 0.44703(17) 0.75055(6) 0.0262(3) Uani 1 1 d .
N1 N 0.0949(2) -0.0867(6) 1.2431(4) 0.0333(17) Uani 1 1 d .
N2 N 0.0865(2) 0.2913(6) 0.7575(4) 0.0327(16) Uani 1 1 d .
N3 N -0.0351(2) 0.3752(6) 0.6611(4) 0.0284(15) Uani 1 1 d .
N4 N -0.1109(2) 0.3372(6) 0.5468(4) 0.0293(16) Uani 1 1 d .
N5 N -0.3932(3) 0.3656(6) -0.0467(4) 0.0360(17) Uani 1 1 d .
N6 N -0.4709(2) 0.3352(6) -0.1593(4) 0.0309(16) Uani 1 1 d .
O1 O 0.3569(2) 0.0461(6) 1.7222(3) 0.0487(17) Uani 1 1 d .
O2 O 0.3872(2) 0.1821(5) 1.6642(3) 0.0371(14) Uani 1 1 d .
O3 O 0.0364(2) 0.5318(5) 0.9331(3) 0.0378(14) Uani 1 1 d .
O4 O 0.0256(2) 0.3832(5) 0.8442(3) 0.0386(14) Uani 1 1 d .
O5 O 0.3622(3) 0.1584(8) 1.2231(4) 0.095(3) Uani 1 1 d .
O6 O 0.3902(2) 0.0291(6) 1.1599(3) 0.0379(15) Uani 1 1 d .
O7 O 0.0415(2) -0.2963(6) 0.4212(3) 0.0425(15) Uani 1 1 d .
O8 O 0.0418(2) -0.1425(5) 0.3453(3) 0.0350(13) Uani 1 1 d .
O9 O 0.0648(2) 0.5083(6) 0.6608(3) 0.0456(16) Uani 1 1 d D
O10 O 0.0531(2) -0.3435(4) 1.1583(3) 0.0397(14) Uani 1 1 d D
O11 O -0.0046(2) -0.3727(5) 1.2682(3) 0.0402(14) Uani 1 1 d D
O12 O 1.0000 0.5800(8) 0.5000 0.050(2) Uani 1 2 d SD
O13 O 0.2856(8) 0.238(2) 0.2772(13) 0.415(18) Uani 1 1 d D
O14 O 0.2792(4) 0.9557(13) 0.7700(8) 0.165(5) Uani 1 1 d D
H1W H 0.091(2) 0.551(6) 0.688(4) 0.080 Uiso 1 1 d D
H3W H 0.0815(8) -0.381(4) 1.1704(12) 0.080 Uiso 1 1 d D
H4W H 0.0258(3) -0.371(4) 1.1194(19) 0.080 Uiso 1 1 d D
H2W H 0.053(3) 0.513(8) 0.6101(6) 0.080 Uiso 1 1 d D
H9W H 0.2948(15) 0.266(7) 0.244(3) 0.550 Uiso 1 1 d D
H5W H 0.0085(12) -0.382(3) 1.3188(4) 0.080 Uiso 1 1 d D
H6W H -0.0365(3) -0.350(2) 1.246(3) 0.080 Uiso 1 1 d D
H10W H 0.262(3) 0.276(7) 0.283(6) 0.550 Uiso 1 1 d D
H12W H 0.3049(16) 0.979(8) 0.762(5) 0.080 Uiso 1 1 d D
H11W H 0.288(3) 0.906(8) 0.807(5) 0.080 Uiso 1 1 d D
H7W H 0.983(3) 0.619(7) 0.520(5) 0.080 Uiso 1 1 d 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 C5 121.7(7) . .
N1 C1 H1 119.2 . .
C5 C1 H1 119.2 . .
N1 C2 C3 123.5(7) . .
N1 C2 H2 118.3 . .
C3 C2 H2 118.3 . .
C4 C3 C2 115.6(7) . .
C4 C3 C13 123.5(7) . .
C2 C3 C13 120.8(7) . .
C5 C4 C3 121.3(7) . .
C5 C4 H4 119.3 . .
C3 C4 H4 119.3 . .
C4 C5 C1 118.4(7) . .
C4 C5 C6 123.0(7) . .
C1 C5 C6 118.5(7) . .
C7 C6 C11 116.3(8) . .
C7 C6 C5 122.7(7) . .
C11 C6 C5 121.0(7) . .
C8 C7 C6 122.5(8) . .
C8 C7 H7 118.7 . .
C6 C7 H7 118.7 . .
C7 C8 C9 121.1(8) . .
C7 C8 H8 119.4 . .
C9 C8 H8 119.4 . .
C10 C9 C8 118.0(8) . .
C10 C9 C12 121.0(8) . .
C8 C9 C12 120.8(7) . .
C9 C10 C11 120.6(9) . .
C9 C10 H10 119.7 . .
C11 C10 H10 119.7 . .
C6 C11 C10 121.4(8) . .
C6 C11 H11 119.3 . .
C10 C11 H11 119.3 . .
O1 C12 O2 125.4(8) . .
O1 C12 C9 120.4(8) . .
O2 C12 C9 114.1(8) . .
C18 C13 C14 117.7(7) . .
C18 C13 C3 121.7(8) . .
C14 C13 C3 120.5(7) . .
C15 C14 C13 121.3(8) . .
C15 C14 H14 119.3 . .
C13 C14 H14 119.3 . .
C14 C15 C16 121.3(8) . .
C14 C15 H15 119.4 . .
C16 C15 H15 119.4 . .
C15 C16 C17 118.5(8) . .
C15 C16 C19 121.4(7) . .
C17 C16 C19 120.0(8) . .
C16 C17 C18 120.3(8) . .
C16 C17 H17 119.8 . .
C18 C17 H17 119.8 . .
C13 C18 C17 120.8(8) . .
C13 C18 H18 119.6 . .
C17 C18 H18 119.6 . .
O3 C19 O4 125.3(7) . .
O3 C19 C16 117.7(7) . .
O4 C19 C16 117.1(7) . .
N2 C20 C21 126.9(7) . .
N2 C20 H20 116.5 . .
C21 C20 H20 116.5 . .
C20 C21 C22 114.3(7) . .
C20 C21 C32 122.0(7) . .
C22 C21 C32 123.7(7) . .
C23 C22 C21 121.6(7) . .
C23 C22 H22 119.2 . .
C21 C22 H22 119.2 . .
C24 C23 C22 117.6(7) . .
C24 C23 C25 121.4(7) . .
C22 C23 C25 120.9(7) . .
C23 C24 N2 123.8(7) . .
C23 C24 H24 118.1 . .
N2 C24 H24 118.1 . .
C26 C25 C30 117.9(8) . .
C26 C25 C23 122.7(8) . .
C30 C25 C23 119.4(8) . .
C25 C26 C27 121.0(8) . .
C25 C26 H26 119.5 . .
C27 C26 H26 119.5 . .
C26 C27 C28 120.8(9) . .
C26 C27 H27 119.6 . .
C28 C27 H27 119.6 . .
C29 C28 C27 118.0(9) . .
C29 C28 C31 120.8(8) . .
C27 C28 C31 121.2(8) . .
C30 C29 C28 121.6(9) . .
C30 C29 H29 119.2 . .
C28 C29 H29 119.2 . .
C29 C30 C25 120.8(8) . .
C29 C30 H30 119.6 . .
C25 C30 H30 119.6 . .
O8 C31 O7 123.7(8) . .
O8 C31 C28 118.3(8) . .
O7 C31 C28 118.0(8) . .
C33 C32 C37 117.2(8) . .
C33 C32 C21 121.5(7) . .
C37 C32 C21 121.3(7) . .
C32 C33 C34 120.6(7) . .
C32 C33 H33 119.7 . .
C34 C33 H33 119.7 . .
C35 C34 C33 122.1(8) . .
C35 C34 H34 118.9 . .
C33 C34 H34 118.9 . .
C36 C35 C34 117.7(8) . .
C36 C35 C38 122.3(8) . .
C34 C35 C38 119.9(7) . .
C35 C36 C37 120.3(8) . .
C35 C36 H36 119.8 . .
C37 C36 H36 119.8 . .
C32 C37 C36 122.0(8) . .
C32 C37 H37 119.0 . .
C36 C37 H37 119.0 . .
O6 C38 O5 124.1(9) . .
O6 C38 C35 116.5(7) . .
O5 C38 C35 119.1(8) . .
C40 C39 N3 109.4(7) . .
C40 C39 H39 125.3 . .
N3 C39 H39 125.3 . .
C39 C40 N4 107.0(8) . .
C39 C40 H40 126.5 . .
N4 C40 H40 126.5 . .
N3 C41 N4 113.1(8) . .
N3 C41 H41 123.5 . .
N4 C41 H41 123.5 . .
C43 C42 C47 118.9(8) . .
C43 C42 N4 120.0(7) . .
C47 C42 N4 121.1(8) . .
C42 C43 C44 121.2(8) . .
C42 C43 H43 119.4 . .
C44 C43 H43 119.4 . .
C45 C44 C43 120.0(9) . .
C45 C44 H44 120.0 . .
C43 C44 H44 120.0 . .
C46 C45 C44 117.6(8) . .
C46 C45 C48 122.5(7) . .
C44 C45 C48 119.9(7) . .
C45 C46 C47 121.9(9) . .
C45 C46 H46 119.1 . .
C47 C46 H46 119.1 . .
C42 C47 C46 120.4(9) . .
C42 C47 H47 119.8 . .
C46 C47 H47 119.8 . .
C53 C48 C49 116.2(8) . .
C53 C48 C45 120.9(7) . .
C49 C48 C45 122.8(7) . .
C50 C49 C48 122.9(8) . .
C50 C49 H49 118.6 . .
C48 C49 H49 118.6 . .
C49 C50 C51 118.6(8) . .
C49 C50 H50 120.7 . .
C51 C50 H50 120.7 . .
C52 C51 C50 119.9(8) . .
C52 C51 N5 122.1(7) . .
C50 C51 N5 117.9(7) . .
C51 C52 C53 120.2(8) . .
C51 C52 H52 119.9 . .
C53 C52 H52 119.9 . .
C52 C53 C48 121.9(8) . .
C52 C53 H53 119.0 . .
C48 C53 H53 119.1 . .
N5 C54 C55 106.9(8) . .
N5 C54 H54 126.5 . .
C55 C54 H54 126.5 . .
C54 C55 N6 109.7(8) . .
C54 C55 H55 125.2 . .
N6 C55 H55 125.2 . .
N6 C56 N5 111.4(8) . .
N6 C56 H56 124.3 . .
N5 C56 H56 124.3 . .
O2 Co1 O10 88.1(2) 4_548 .
O2 Co1 N6 172.0(2) 4_548 4_446
O10 Co1 N6 93.4(2) . 4_446
O2 Co1 O8 85.8(2) 4_548 1_556
O10 Co1 O8 172.7(2) . 1_556
N6 Co1 O8 92.1(2) 4_446 1_556
O2 Co1 N1 91.6(2) 4_548 .
O10 Co1 N1 99.3(2) . .
N6 Co1 N1 95.8(3) 4_446 .
O8 Co1 N1 84.9(2) 1_556 .
O2 Co1 O11 86.6(2) 4_548 .
O10 Co1 O11 90.35(19) . .
N6 Co1 O11 85.6(2) 4_446 .
O8 Co1 O11 85.25(19) 1_556 .
N1 Co1 O11 170.1(2) . .
O4 Co2 O6 88.3(2) . 4_557
O4 Co2 N3 91.1(2) . .
O6 Co2 N3 175.7(3) 4_557 .
O4 Co2 O9 172.5(2) . .
O6 Co2 O9 86.3(2) 4_557 .
N3 Co2 O9 94.6(2) . .
O4 Co2 N2 89.7(2) . .
O6 Co2 N2 89.9(2) 4_557 .
N3 Co2 N2 94.4(3) . .
O9 Co2 N2 85.1(2) . .
O4 Co2 O11 103.1(2) . 2_567
O6 Co2 O11 83.7(2) 4_557 2_567
N3 Co2 O11 92.2(2) . 2_567
O9 Co2 O11 81.5(2) . 2_567
N2 Co2 O11 165.5(2) . 2_567
C2 N1 C1 119.5(7) . .
C2 N1 Co1 126.8(5) . .
C1 N1 Co1 113.2(5) . .
C20 N2 C24 115.7(7) . .
C20 N2 Co2 119.0(5) . .
C24 N2 Co2 125.2(5) . .
C41 N3 C39 104.6(7) . .
C41 N3 Co2 131.2(6) . .
C39 N3 Co2 124.2(5) . .
C41 N4 C40 105.7(7) . .
C41 N4 C42 127.6(7) . .
C40 N4 C42 126.4(7) . .
C54 N5 C56 107.5(7) . .
C54 N5 C51 127.5(7) . .
C56 N5 C51 124.8(7) . .
C56 N6 C55 104.4(7) . .
C56 N6 Co1 129.1(6) . 4_456
C55 N6 Co1 126.5(5) . 4_456
C12 O2 Co1 136.7(6) . 4_558
C19 O4 Co2 129.9(5) . .
C38 O6 Co2 136.4(6) . 4_547
C31 O8 Co1 125.5(5) . 1_554
Co2 O9 H1W 104(5) . .
Co2 O9 H2W 140(5) . .
H1W O9 H2W 114.6(2) . .
Co1 O10 H3W 120.6(5) . .
Co1 O10 H4W 120.6(5) . .
H3W O10 H4W 114.5(2) . .
Co2 O11 Co1 150.9(2) 2_547 .
Co2 O11 H5W 89.8(16) 2_547 .
Co1 O11 H5W 107.1(4) . .
Co2 O11 H6W 86.0(17) 2_547 .
Co1 O11 H6W 107.1(4) . .
H5W O11 H6W 114.6(2) . .
H9W O13 H10W 114.6(2) . .
H12W O14 H11W 114.6(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.356(9) .
C1 C5 1.376(11) .
C1 H1 0.9300 .
C2 N1 1.314(9) .
C2 C3 1.404(11) .
C2 H2 0.9300 .
C3 C4 1.403(10) .
C3 C13 1.463(10) .
C4 C5 1.372(11) .
C4 H4 0.9300 .
C5 C6 1.500(10) .
C6 C7 1.371(11) .
C6 C11 1.389(11) .
C7 C8 1.371(10) .
C7 H7 0.9300 .
C8 C9 1.379(11) .
C8 H8 0.9300 .
C9 C10 1.363(11) .
C9 C12 1.513(11) .
C10 C11 1.406(11) .
C10 H10 0.9300 .
C11 H11 0.9300 .
C12 O1 1.239(10) .
C12 O2 1.260(10) .
C13 C18 1.377(11) .
C13 C14 1.398(12) .
C14 C15 1.365(11) .
C14 H14 0.9300 .
C15 C16 1.367(11) .
C15 H15 0.9300 .
C16 C17 1.390(11) .
C16 C19 1.504(10) .
C17 C18 1.396(11) .
C17 H17 0.9300 .
C18 H18 0.9300 .
C19 O3 1.252(10) .
C19 O4 1.275(9) .
C20 N2 1.322(9) .
C20 C21 1.373(11) .
C20 H20 0.9300 .
C21 C22 1.399(10) .
C21 C32 1.474(10) .
C22 C23 1.382(10) .
C22 H22 0.9300 .
C23 C24 1.348(11) .
C23 C25 1.491(10) .
C24 N2 1.364(9) .
C24 H24 0.9300 .
C25 C26 1.369(12) .
C25 C30 1.419(10) .
C26 C27 1.395(11) .
C26 H26 0.9300 .
C27 C28 1.402(11) .
C27 H27 0.9300 .
C28 C29 1.375(11) .
C28 C31 1.501(11) .
C29 C30 1.369(11) .
C29 H29 0.9300 .
C30 H30 0.9300 .
C31 O8 1.251(10) .
C31 O7 1.259(10) .
C32 C33 1.378(10) .
C32 C37 1.384(11) .
C33 C34 1.376(10) .
C33 H33 0.9300 .
C34 C35 1.378(11) .
C34 H34 0.9300 .
C35 C36 1.374(11) .
C35 C38 1.503(11) .
C36 C37 1.385(11) .
C36 H36 0.9300 .
C37 H37 0.9300 .
C38 O6 1.234(10) .
C38 O5 1.247(10) .
C39 C40 1.348(11) .
C39 N3 1.368(10) .
C39 H39 0.9300 .
C40 N4 1.358(10) .
C40 H40 0.9300 .
C41 N3 1.306(10) .
C41 N4 1.333(10) .
C41 H41 0.9300 .
C42 C43 1.347(12) .
C42 C47 1.357(13) .
C42 N4 1.428(9) .
C43 C44 1.402(11) .
C43 H43 0.9300 .
C44 C45 1.389(12) .
C44 H44 0.9300 .
C45 C46 1.348(12) .
C45 C48 1.495(8) .
C46 C47 1.396(11) .
C46 H46 0.9300 .
C47 H47 0.9300 .
C48 C53 1.381(10) .
C48 C49 1.384(11) .
C49 C50 1.369(11) .
C49 H49 0.9300 .
C50 C51 1.384(10) .
C50 H50 0.9300 .
C51 C52 1.357(11) .
C51 N5 1.452(9) .
C52 C53 1.370(10) .
C52 H52 0.9300 .
C53 H53 0.9300 .
C54 N5 1.328(11) .
C54 C55 1.353(10) .
C54 H54 0.9300 .
C55 N6 1.360(11) .
C55 H55 0.9300 .
C56 N6 1.328(10) .
C56 N5 1.332(10) .
C56 H56 0.9300 .
Co1 O2 2.045(5) 4_548
Co1 O10 2.081(5) .
Co1 N6 2.082(6) 4_446
Co1 O8 2.117(5) 1_556
Co1 N1 2.160(6) .
Co1 O11 2.234(5) .
Co2 O4 2.021(5) .
Co2 O6 2.086(5) 4_557
Co2 N3 2.101(6) .
Co2 O9 2.147(5) .
Co2 N2 2.151(6) .
Co2 O11 2.206(5) 2_567
N6 Co1 2.082(6) 4_456
O2 Co1 2.045(5) 4_558
O6 Co2 2.086(5) 4_547
O8 Co1 2.117(5) 1_554
O9 H1W 0.8201(11) .
O9 H2W 0.8200(11) .
O10 H3W 0.8202(11) .
O10 H4W 0.8202(11) .
O11 Co2 2.206(5) 2_547
O11 H5W 0.8201(11) .
O11 H6W 0.8201(11) .
O12 H7W 0.8201(11) .
O13 H9W 0.8200(11) .
O13 H10W 0.8199(11) .
O14 H12W 0.8200(13) .
O14 H11W 0.8200(12) .
