#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/97/4319777.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_4319777
loop_
_publ_author_name
'Delia M. Ciurtin'
'Yu-Bin Dong'
'Mark D. Smith'
'Tosha Barclay'
'Hans-Conrad zur Loye'
_publ_contact_author_address
;
Department of Chemistry and Biochemistry
University of South Carolina
Columbia, South Carolina 29208
USA
;
_publ_contact_author_email       zurloye@sc.edu
_publ_contact_author_fax         '803 777 8508'
_publ_contact_author_name        'Professor Hans-Conrad zur Loye'
_publ_contact_author_phone       '803 777 6916'
_publ_section_title
;
 Two Versatile N,N'-Bipyridine-Type Ligands for Preparing
 Organic-Inorganic Coordination Polymers: New Cobalt- and
 Nickel-Containing Framework Materials
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2825
_journal_page_last               2834
_journal_paper_doi               10.1021/ic0014336
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C55.5 H55.5 Co1.5 N15 O9'
_chemical_formula_weight         1165.04
_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                 97.151(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.760(2)
_cell_length_b                   21.0103(19)
_cell_length_c                   25.521(2)
_cell_measurement_temperature    293(2)
_cell_volume                     12109.1(18)
_computing_cell_refinement       'SAINT+ NT V6.02a (Bruker, 1998)'
_computing_data_collection       'SMART NT V5.619 (Bruker, 2000)'
_computing_data_reduction        'SAINT+ NT V6.02a'
_computing_molecular_graphics    'SHELXTL V5.1 (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL V5.1'
_computing_structure_refinement  'SHELXTL V5.1'
_computing_structure_solution    'SHELXTL V5.1 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '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  0.0455
_diffrn_reflns_av_sigmaI/netI    0.0603
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            27265
_diffrn_reflns_theta_full        23.31
_diffrn_reflns_theta_max         23.31
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    0.481
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            red-orange
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4848
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.872
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     697
_refine_ls_number_reflns         8746
_refine_ls_number_restraints     115
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0631
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1319P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1915
_refine_ls_wR_factor_ref         0.2030
_reflns_number_gt                5834
_reflns_number_total             8746
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0014336_6.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        12109.0(19)
_cod_original_formula_sum        'C55.50 H55.50 Co1.50 N15 O9'
_cod_database_code               4319777
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.0000 -0.04852(3) 0.2500 0.0308(2) Uani 1 2 d S . .
Co2 Co 0.75568(2) 0.94180(2) 0.41300(2) 0.0366(2) Uani 1 1 d . . .
C1 C 0.0718(2) 0.07013(19) 0.23114(18) 0.0421(11) Uani 1 1 d . . .
H1 H 0.0415 0.0744 0.2034 0.051 Uiso 1 1 calc R . .
C2 C 0.1176(2) 0.1134(2) 0.23477(19) 0.0478(12) Uani 1 1 d . . .
H2 H 0.1173 0.1463 0.2103 0.057 Uiso 1 1 calc R . .
C3 C 0.1646(2) 0.1077(2) 0.27562(19) 0.0449(12) Uani 1 1 d . . .
C4 C 0.1607(2) 0.0592(2) 0.3106(2) 0.0507(13) Uani 1 1 d . . .
H4 H 0.1906 0.0534 0.3385 0.061 Uiso 1 1 calc R . .
C5 C 0.1128(2) 0.0186(2) 0.30470(19) 0.0450(12) Uani 1 1 d . . .
H5 H 0.1112 -0.0134 0.3297 0.054 Uiso 1 1 calc R . .
C6 C 0.2152(2) 0.1518(2) 0.2790(2) 0.0561(14) Uani 1 1 d . . .
C7 C 0.2642(3) 0.1458(4) 0.3232(3) 0.123(3) Uani 1 1 d . . .
H7A H 0.2841 0.1059 0.3204 0.184 Uiso 1 1 calc R . .
H7B H 0.2482 0.1477 0.3563 0.184 Uiso 1 1 calc R . .
H7C H 0.2918 0.1800 0.3214 0.184 Uiso 1 1 calc R . .
C8 C 0.2995(2) 0.2338(2) 0.2170(2) 0.0504(13) Uani 1 1 d . . .
C9 C 0.3017(3) 0.1812(3) 0.1782(2) 0.0829(19) Uani 1 1 d . . .
H9A H 0.3289 0.1491 0.1930 0.124 Uiso 1 1 calc R . .
H9B H 0.3148 0.1976 0.1465 0.124 Uiso 1 1 calc R . .
H9C H 0.2630 0.1630 0.1700 0.124 Uiso 1 1 calc R . .
C10 C -0.0625(2) -0.17128(19) 0.20411(18) 0.0458(12) Uani 1 1 d . . .
H10 H -0.0287 -0.1749 0.1872 0.055 Uiso 1 1 calc R . .
C11 C -0.1044(2) -0.2191(2) 0.19695(19) 0.0508(13) Uani 1 1 d . . .
H11 H -0.0983 -0.2540 0.1758 0.061 Uiso 1 1 calc R . .
C12 C -0.1558(2) -0.2153(2) 0.22128(18) 0.0437(12) Uani 1 1 d . . .
C13 C -0.1617(2) -0.1612(2) 0.25124(18) 0.0469(12) Uani 1 1 d . . .
H13 H -0.1955 -0.1557 0.2678 0.056 Uiso 1 1 calc R . .
C14 C -0.11836(19) -0.1161(2) 0.25660(17) 0.0411(11) Uani 1 1 d . . .
H14 H -0.1238 -0.0804 0.2770 0.049 Uiso 1 1 calc R . .
C15 C 0.6443(2) 0.8690(2) 0.4336(2) 0.0545(14) Uani 1 1 d . . .
H15 H 0.6460 0.8984 0.4610 0.065 Uiso 1 1 calc R . .
C16 C 0.6010(2) 0.8234(2) 0.4303(2) 0.0544(14) Uani 1 1 d . . .
H16 H 0.5745 0.8222 0.4552 0.065 Uiso 1 1 calc R . .
C17 C 0.5966(2) 0.7791(2) 0.3900(2) 0.0511(13) Uani 1 1 d . . .
C18 C 0.6378(2) 0.7841(2) 0.3543(2) 0.0666(16) Uani 1 1 d . . .
H18 H 0.6371 0.7556 0.3264 0.080 Uiso 1 1 calc R . .
C19 C 0.6797(2) 0.8316(2) 0.3608(2) 0.0595(14) Uani 1 1 d . . .
H19 H 0.7066 0.8345 0.3363 0.071 Uiso 1 1 calc R . .
C20 C 0.5505(2) 0.7288(2) 0.3860(2) 0.0605(15) Uani 1 1 d . . .
C21 C 0.5494(4) 0.6794(4) 0.3435(3) 0.167(5) Uani 1 1 d . . .
H21A H 0.5730 0.6435 0.3566 0.250 Uiso 1 1 calc R . .
H21B H 0.5652 0.6971 0.3135 0.250 Uiso 1 1 calc R . .
H21C H 0.5094 0.6658 0.3332 0.250 Uiso 1 1 calc R . .
C22 C 0.4696(2) 0.6429(2) 0.44821(19) 0.0464(12) Uani 1 1 d . . .
C23 C 0.5197(3) 0.6328(3) 0.4903(3) 0.086(2) Uani 1 1 d . . .
H23A H 0.5442 0.5988 0.4802 0.129 Uiso 1 1 calc R . .
H23B H 0.5046 0.6218 0.5226 0.129 Uiso 1 1 calc R . .
H23C H 0.5426 0.6711 0.4953 0.129 Uiso 1 1 calc R . .
C24 C 0.3694(2) 0.5050(2) 0.46582(19) 0.0477(12) Uani 1 1 d . . .
H24 H 0.3688 0.4703 0.4884 0.057 Uiso 1 1 calc R . .
C25 C 0.4163(2) 0.5469(2) 0.47479(19) 0.0506(13) Uani 1 1 d . . .
H25 H 0.4463 0.5400 0.5025 0.061 Uiso 1 1 calc R . .
C26 C 0.41847(19) 0.59862(19) 0.44274(18) 0.0393(11) Uani 1 1 d . . .
C27 C 0.3712(2) 0.6067(2) 0.40295(19) 0.0505(13) Uani 1 1 d . . .
H27 H 0.3696 0.6421 0.3810 0.061 Uiso 1 1 calc R . .
C28 C 0.3275(2) 0.5626(2) 0.39652(19) 0.0493(13) Uani 1 1 d . . .
H28 H 0.2971 0.5685 0.3691 0.059 Uiso 1 1 calc R . .
C29 C 0.6449(2) 1.0262(2) 0.3837(2) 0.0481(12) Uani 1 1 d . . .
H29 H 0.6377 0.9982 0.3554 0.058 Uiso 1 1 calc R . .
C30 C 0.6048(2) 1.0743(2) 0.3882(2) 0.0514(13) Uani 1 1 d . . .
H30 H 0.5714 1.0779 0.3634 0.062 Uiso 1 1 calc R . .
C31 C 0.6139(2) 1.1171(2) 0.4295(2) 0.0506(13) Uani 1 1 d . . .
C32 C 0.6647(2) 1.1091(2) 0.4644(2) 0.0597(14) Uani 1 1 d . . .
H32 H 0.6733 1.1371 0.4926 0.072 Uiso 1 1 calc R . .
C33 C 0.7027(2) 1.0593(2) 0.4572(2) 0.0572(14) Uani 1 1 d . . .
H33 H 0.7365 1.0546 0.4814 0.069 Uiso 1 1 calc R . .
C34 C 0.5710(2) 1.1684(2) 0.4354(2) 0.0595(15) Uani 1 1 d . . .
C35 C 0.5720(3) 1.2039(4) 0.4867(3) 0.123(3) Uani 1 1 d . . .
H35A H 0.5914 1.2441 0.4841 0.184 Uiso 1 1 calc R . .
H35B H 0.5930 1.1793 0.5147 0.184 Uiso 1 1 calc R . .
H35C H 0.5321 1.2109 0.4940 0.184 Uiso 1 1 calc R . .
C36 C 0.9209(3) 0.6437(2) 0.4120(3) 0.0769(18) Uani 1 1 d . . .
H36A H 0.8790 0.6403 0.4016 0.115 Uiso 1 1 calc R . .
H36B H 0.9299 0.6317 0.4484 0.115 Uiso 1 1 calc R . .
H36C H 0.9414 0.6161 0.3905 0.115 Uiso 1 1 calc R . .
C37 C 0.9402(2) 0.7112(2) 0.40510(19) 0.0508(13) Uani 1 1 d . . .
C38 C 0.8090(2) 0.8079(2) 0.43380(19) 0.0498(13) Uani 1 1 d . . .
H38 H 0.7757 0.8024 0.4511 0.060 Uiso 1 1 calc R . .
C39 C 0.8460(2) 0.7568(2) 0.4309(2) 0.0509(13) Uani 1 1 d . . .
H39 H 0.8369 0.7176 0.4447 0.061 Uiso 1 1 calc R . .
C40 C 0.8968(2) 0.7644(2) 0.40715(18) 0.0420(11) Uani 1 1 d . . .
C41 C 0.9071(2) 0.8235(2) 0.38661(18) 0.0437(11) Uani 1 1 d . . .
H41 H 0.9410 0.8306 0.3705 0.052 Uiso 1 1 calc R . .
C42 C 0.86747(4) 0.87123(4) 0.38999(4) 0.0415(11) Uani 1 1 d . . .
H42 H 0.8751 0.9105 0.3753 0.050 Uiso 1 1 calc R . .
N1 N 0.06852(4) 0.02258(4) 0.26498(4) 0.0354(8) Uani 1 1 d R . .
N2 N 0.21512(4) 0.19302(4) 0.24288(4) 0.0609(12) Uani 1 1 d R . .
N3 N 0.26023(4) 0.23816(4) 0.24813(4) 0.0614(12) Uani 1 1 d R . .
N4 N -0.06830(4) -0.12021(4) 0.23410(4) 0.0363(9) Uani 1 1 d R . .
N5 N 0.00747(4) -0.03622(4) 0.37034(4) 0.0567(11) Uani 1 1 d R . .
N6 N 0.68403(4) 0.87356(4) 0.39975(4) 0.0418(9) Uani 1 1 d R . .
N7 N 0.51379(4) 0.73135(4) 0.41888(4) 0.0532(11) Uani 1 1 d R . .
N8 N 0.46754(4) 0.68759(4) 0.41366(4) 0.0543(11) Uani 1 1 d R . .
N9 N 0.82508(4) 1.01091(4) 0.42708(4) 0.0387(9) Uani 1 1 d R . .
N10 N 0.69353(4) 1.01773(4) 0.41771(4) 0.0429(9) Uani 1 1 d R . .
N11 N 0.99279(4) 0.72736(4) 0.39943(4) 0.0608(12) Uani 1 1 d R . .
N12 N 1.03292(4) 0.67874(4) 0.39648(4) 0.0618(12) Uani 1 1 d R . .
N13 N 0.81786(4) 0.86512(4) 0.41330(4) 0.0397(9) Uani 1 1 d R . .
N14 N 0.76758(4) 0.90057(4) 0.52939(4) 0.108(2) Uani 1 1 d R . .
N15 N 0.73982(4) 0.97547(4) 0.29353(4) 0.0832(16) Uani 1 1 d R . .
O1 O -0.02038(4) -0.05258(4) 0.32797(4) 0.0488(8) Uani 1 1 d R . .
O2 O 0.03335(4) -0.07654(4) 0.39631(4) 0.181(3) Uani 1 1 d R . .
O3 O 0.01279(4) 0.01853(4) 0.38251(4) 0.134(2) Uani 1 1 d R . .
O4 O 0.75540(4) 0.93539(4) 0.49488(4) 0.0696(11) Uani 1 1 d R . .
O5 O 0.74023(4) 0.85526(4) 0.54057(4) 0.200(4) Uani 1 1 d R . .
O6 O 0.82031(4) 0.89594(4) 0.54914(4) 0.210(4) Uani 1 1 d R . .
O7 O 0.76133(4) 0.94397(4) 0.33122(4) 0.0628(10) Uani 1 1 d R . .
O8 O 0.72546(4) 0.95327(4) 0.25501(4) 0.389(11) Uani 1 1 d R . .
O9 O 0.72660(4) 1.02846(4) 0.29188(4) 0.143(2) Uani 1 1 d R . .
C50 C 0.2372(8) 0.2908(7) 0.0833(8) 0.302(11) Uani 1 1 d GDU . .
H50 H 0.2149 0.2535 0.0808 0.362 Uiso 1 1 calc R . .
C51 C 0.2842(10) 0.2957(9) 0.0581(5) 0.322(12) Uani 1 1 d GDU . .
H51 H 0.2951 0.2620 0.0378 0.387 Uiso 1 1 calc R . .
C52 C 0.3158(5) 0.3487(12) 0.0618(6) 0.268(9) Uani 1 1 d GDU . .
H52 H 0.3489 0.3522 0.0440 0.321 Uiso 1 1 calc R . .
C53 C 0.3004(9) 0.3967(7) 0.0906(7) 0.289(10) Uani 1 1 d GDU . .
H53 H 0.3227 0.4339 0.0931 0.347 Uiso 1 1 calc R . .
C54 C 0.2534(10) 0.3917(9) 0.1158(5) 0.364(13) Uani 1 1 d GDU . .
H54 H 0.2425 0.4255 0.1361 0.436 Uiso 1 1 calc R . .
C55 C 0.2218(5) 0.3388(13) 0.1122(6) 0.328(11) Uani 1 1 d GDU . .
H55 H 0.1886 0.3353 0.1299 0.394 Uiso 1 1 calc R . .
C56 C 0.0000 0.5308(17) 0.2500 0.172(14) Uani 0.50 2 d SPDU . .
H56 H 0.0000 0.4866 0.2500 0.207 Uiso 0.50 2 calc SPR . .
C57 C 0.0516(8) 0.5560(9) 0.2375(7) 0.160(9) Uani 0.50 1 d PDU . .
H57 H 0.0845 0.5324 0.2310 0.192 Uiso 0.50 1 calc PR . .
C58 C 0.0481(7) 0.6202(9) 0.2358(5) 0.138(7) Uani 0.50 1 d PDU . .
H58 H 0.0789 0.6441 0.2250 0.166 Uiso 0.50 1 calc PR . .
C59 C 0.0000 0.6492(12) 0.2500 0.128(11) Uani 0.50 2 d SPDU . .
H59 H 0.0000 0.6935 0.2500 0.153 Uiso 0.50 2 calc SPR . .
C60 C 0.5790(10) 0.9020(11) 0.2607(9) 0.82(5) Uani 0.50 1 d PGDU . .
H60 H 0.5787 0.9388 0.2810 0.982 Uiso 0.50 1 calc PR . .
C63 C 0.5797(10) 0.7921(11) 0.2002(7) 0.48(4) Uani 0.50 1 d PGDU . .
H63 H 0.5800 0.7553 0.1800 0.576 Uiso 0.50 1 calc PR . .
C65 C 0.5331(10) 0.8581(12) 0.2601(8) 0.37(3) Uani 0.50 1 d PGDU . .
H65 H 0.5014 0.8658 0.2804 0.17(8) Uiso 0.50 1 d PG . .
C62 C 0.6256(10) 0.8360(11) 0.2009(7) 0.62(5) Uani 0.50 1 d PGDU . .
H62 H 0.6565 0.8286 0.1810 0.741 Uiso 0.50 1 calc PR . .
C61 C 0.6252(10) 0.8910(11) 0.2311(9) 0.55(5) Uani 0.50 1 d PGDU . .
H61 H 0.6559 0.9203 0.2316 0.665 Uiso 0.50 1 calc PR . .
C64 C 0.5335(10) 0.8031(11) 0.2298(9) 0.45(3) Uani 0.50 1 d PGDU . .
H64 H 0.5020 0.7730 0.2294 0.36(18) Uiso 0.50 1 d PG . .
C70 C 0.9476(10) 0.5003(6) 0.4842(7) 0.322(19) Uani 0.50 1 d PGDU . .
H70 H 0.9560 0.5164 0.5181 0.17(10) Uiso 0.50 1 d PG . .
C71 C 0.9955(9) 0.4796(6) 0.4555(8) 0.34(2) Uani 0.50 1 d PGDU . .
H71 H 1.0344 0.4826 0.4710 0.07(4) Uiso 0.50 1 d PG . .
C72 C 0.9824(10) 0.4543(7) 0.4022(7) 0.338(18) Uani 0.50 1 d PGDU . .
H72 H 1.0130 0.4411 0.3839 0.405 Uiso 0.50 1 calc PR . .
C73 C 0.9213(9) 0.4497(7) 0.3778(7) 0.355(18) Uani 0.50 1 d PGDU . .
H73 H 0.9129 0.4335 0.3437 0.425 Uiso 0.50 1 calc PR . .
C74 C 0.8734(8) 0.4703(5) 0.4065(7) 0.335(17) Uani 0.50 1 d PGDU . .
H74 H 0.8344 0.4674 0.3909 0.402 Uiso 0.50 1 calc PR . .
C75 C 0.8866(8) 0.4956(6) 0.4597(7) 0.323(17) Uani 0.50 1 d PGDU . .
H75 H 0.8559 0.5088 0.4781 0.388 Uiso 0.50 1 calc PR . .
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
_geom_angle_publ_flag
O1 Co1 O1 175.35(6) 2 . ?
O1 Co1 N1 87.5 2 . ?
O1 Co1 N1 95.8 . . ?
O1 Co1 N1 95.8 2 2 ?
O1 Co1 N1 87.5 . 2 ?
N1 Co1 N1 92.44(5) . 2 ?
O1 Co1 N4 84.9 2 2 ?
O1 Co1 N4 91.9 . 2 ?
N1 Co1 N4 87.8 . 2 ?
N1 Co1 N4 179.3 2 2 ?
O1 Co1 N4 91.9 2 . ?
O1 Co1 N4 84.9 . . ?
N1 Co1 N4 179.3 . . ?
N1 Co1 N4 87.8 2 . ?
N4 Co1 N4 91.91(5) 2 . ?
O4 Co2 O7 175.89(6) . . ?
O4 Co2 N9 88.3 . . ?
O7 Co2 N9 91.0 . . ?
O4 Co2 N13 91.8 . . ?
O7 Co2 N13 84.2 . . ?
N9 Co2 N13 92.1 . . ?
O4 Co2 N10 84.7 . . ?
O7 Co2 N10 99.3 . . ?
N9 Co2 N10 87.9 . . ?
N13 Co2 N10 176.56(6) . . ?
O4 Co2 N6 91.0 . . ?
O7 Co2 N6 89.8 . . ?
N9 Co2 N6 178.51(5) . . ?
N13 Co2 N6 89.3 . . ?
N10 Co2 N6 90.7 . . ?
N1 C1 C2 123.8(4) . . ?
C1 C2 C3 119.5(4) . . ?
C4 C3 C2 116.5(4) . . ?
C4 C3 C6 123.0(5) . . ?
C2 C3 C6 120.5(4) . . ?
C3 C4 C5 120.4(4) . . ?
N1 C5 C4 123.7(4) . . ?
N2 C6 C3 117.2(4) . . ?
N2 C6 C7 122.9(4) . . ?
C3 C6 C7 119.8(5) . . ?
N3 C8 C12 115.8(4) . 3 ?
N3 C8 C9 123.7(4) . . ?
C12 C8 C9 120.5(5) 3 . ?
N4 C10 C11 123.0(4) . . ?
C10 C11 C12 120.2(4) . . ?
C13 C12 C11 116.0(4) . . ?
C13 C12 C8 121.5(4) . 3_445 ?
C11 C12 C8 122.4(4) . 3_445 ?
C14 C13 C12 120.4(4) . . ?
N4 C14 C13 123.7(4) . . ?
N6 C15 C16 123.5(4) . . ?
C15 C16 C17 120.2(4) . . ?
C16 C17 C18 116.4(4) . . ?
C16 C17 C20 121.1(4) . . ?
C18 C17 C20 122.6(4) . . ?
C19 C18 C17 119.4(4) . . ?
N6 C19 C18 123.9(4) . . ?
N7 C20 C17 116.6(4) . . ?
N7 C20 C21 124.0(4) . . ?
C17 C20 C21 119.4(5) . . ?
N8 C22 C23 124.2(4) . . ?
N8 C22 C26 115.6(4) . . ?
C23 C22 C26 120.2(4) . . ?
N9 C24 C25 124.3(4) 3_445 . ?
C26 C25 C24 119.5(4) . . ?
C25 C26 C27 116.8(4) . . ?
C25 C26 C22 121.9(4) . . ?
C27 C26 C22 121.2(4) . . ?
C28 C27 C26 119.6(4) . . ?
N9 C28 C27 124.4(4) 3_445 . ?
N10 C29 C30 123.3(4) . . ?
C29 C30 C31 120.3(5) . . ?
C32 C31 C30 116.6(4) . . ?
C32 C31 C34 122.3(5) . . ?
C30 C31 C34 121.1(5) . . ?
C31 C32 C33 119.6(5) . . ?
N10 C33 C32 123.7(4) . . ?
N12 C34 C31 116.5(4) 3_455 . ?
N12 C34 C35 122.5(4) 3_455 . ?
C31 C34 C35 120.9(5) . . ?
N11 C37 C40 116.2(4) . . ?
N11 C37 C36 124.0(4) . . ?
C40 C37 C36 119.7(4) . . ?
N13 C38 C39 124.0(4) . . ?
C38 C39 C40 119.2(4) . . ?
C41 C40 C39 117.5(4) . . ?
C41 C40 C37 120.9(4) . . ?
C39 C40 C37 121.5(4) . . ?
C42 C41 C40 119.7(4) . . ?
N13 C42 C41 123.87(19) . . ?
C1 N1 C5 116.1(3) . . ?
C1 N1 Co1 120.2(2) . . ?
C5 N1 Co1 123.34(19) . . ?
C6 N2 N3 117.5(2) . . ?
C8 N3 N2 117.3(2) . . ?
C10 N4 C14 116.6(3) . . ?
C10 N4 Co1 123.2(2) . . ?
C14 N4 Co1 120.20(18) . . ?
O2 N5 O3 121.1 . . ?
O2 N5 O1 117.2 . . ?
O3 N5 O1 121.4 . . ?
C19 N6 C15 116.7(3) . . ?
C19 N6 Co2 122.8(2) . . ?
C15 N6 Co2 120.3(2) . . ?
C20 N7 N8 117.8(2) . . ?
C22 N8 N7 117.0(2) . . ?
C24 N9 C28 115.2(3) 3 3 ?
C24 N9 Co2 122.5(2) 3 . ?
C28 N9 Co2 122.2(2) 3 . ?
C33 N10 C29 116.5(3) . . ?
C33 N10 Co2 119.2(2) . . ?
C29 N10 Co2 124.3(2) . . ?
C37 N11 N12 116.7(2) . . ?
C34 N12 N11 118.9(2) 3_545 . ?
C38 N13 C42 115.8(2) . . ?
C38 N13 Co2 123.0(2) . . ?
C42 N13 Co2 121.09(3) . . ?
O4 N14 O5 127.4 . . ?
O4 N14 O6 119.1 . . ?
O5 N14 O6 110.3 . . ?
O8 N15 O9 109.2 . . ?
O8 N15 O7 121.4 . . ?
O9 N15 O7 129.1 . . ?
N5 O1 Co1 132.0 . . ?
N14 O4 Co2 140.6 . . ?
N15 O7 Co2 136.5 . . ?
C51 C50 C55 119.9 . . ?
C50 C51 C52 120.0 . . ?
C53 C52 C51 120.1 . . ?
C54 C53 C52 119.9 . . ?
C53 C54 C55 120.0 . . ?
C50 C55 C54 120.1 . . ?
C57 C56 C57 134(4) . 2 ?
C58 C57 C56 110(3) . . ?
C59 C58 C57 119(2) . . ?
C58 C59 C58 126(3) . 2 ?
C61 C60 C65 120.0 . . ?
C64 C63 C62 120.0 . . ?
C64 C65 C60 120.1 . . ?
C64 C65 C65 83.5(12) . 2_655 ?
C60 C65 C65 135.2(7) . 2_655 ?
C64 C65 C64 68.8(14) . 2_655 ?
C60 C65 C64 170.5(17) . 2_655 ?
C65 C65 C64 45.2(11) 2_655 2_655 ?
C61 C62 C63 120.1 . . ?
C60 C61 C62 119.9 . . ?
C63 C64 C65 119.9 . . ?
C63 C64 C64 170.3(2) . 2_655 ?
C65 C64 C64 69.3(7) . 2_655 ?
C63 C64 C65 145.6(14) . 2_655 ?
C65 C64 C65 51.3(10) . 2_655 ?
C64 C64 C65 41.9(11) 2_655 2_655 ?
C71 C70 C75 120.0 . . ?
C71 C70 C71 89.9(17) . 5_766 ?
C75 C70 C71 150.1(17) . 5_766 ?
C70 C71 C72 120.0 . . ?
C70 C71 C70 90.1(17) . 5_766 ?
C72 C71 C70 149.8(17) . 5_766 ?
C71 C72 C73 120.0 . . ?
C74 C73 C72 120.0 . . ?
C73 C74 C75 120.0 . . ?
C74 C75 C70 120.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 2.1004 2 ?
Co1 O1 2.1004 . ?
Co1 N1 2.1591 . ?
Co1 N1 2.1591 2 ?
Co1 N4 2.1663 2 ?
Co1 N4 2.1663 . ?
Co2 O4 2.0948(11) . ?
Co2 O7 2.1074(11) . ?
Co2 N9 2.1427 . ?
Co2 N13 2.1437(10) . ?
Co2 N10 2.1452 . ?
Co2 N6 2.1660 . ?
C1 N1 1.329(4) . ?
C1 C2 1.377(6) . ?
C2 C3 1.403(6) . ?
C3 C4 1.364(6) . ?
C3 C6 1.474(6) . ?
C4 C5 1.377(6) . ?
C5 N1 1.341(5) . ?
C6 N2 1.265(5) . ?
C6 C7 1.489(8) . ?
C8 N3 1.271(5) . ?
C8 C12 1.472(6) 3 ?
C8 C9 1.490(7) . ?
C10 N4 1.334(4) . ?
C10 C11 1.382(6) . ?
C11 C12 1.392(6) . ?
C12 C13 1.385(6) . ?
C12 C8 1.472(6) 3_445 ?
C13 C14 1.363(6) . ?
C14 N4 1.341(4) . ?
C15 N6 1.330(5) . ?
C15 C16 1.370(6) . ?
C16 C17 1.382(6) . ?
C17 C18 1.390(6) . ?
C17 C20 1.483(6) . ?
C18 C19 1.377(6) . ?
C19 N6 1.323(5) . ?
C20 N7 1.257(5) . ?
C20 C21 1.499(7) . ?
C22 N8 1.285(5) . ?
C22 C23 1.480(7) . ?
C22 C26 1.483(6) . ?
C24 N9 1.328(5) 3_445 ?
C24 C25 1.382(6) . ?
C25 C26 1.364(6) . ?
C26 C27 1.395(6) . ?
C27 C28 1.354(6) . ?
C28 N9 1.342(4) 3_445 ?
C29 N10 1.331(5) . ?
C29 C30 1.377(6) . ?
C30 C31 1.381(7) . ?
C31 C32 1.378(7) . ?
C31 C34 1.474(6) . ?
C32 C33 1.386(6) . ?
C33 N10 1.330(5) . ?
C34 N12 1.254(6) 3_455 ?
C34 C35 1.503(8) . ?
C36 C37 1.502(6) . ?
C37 N11 1.269(5) . ?
C37 C40 1.496(6) . ?
C38 N13 1.336(4) . ?
C38 C39 1.373(6) . ?
C39 C40 1.380(6) . ?
C40 C41 1.379(6) . ?
C41 C42 1.360(4) . ?
C42 N13 1.3465 . ?
N2 N3 1.3918 . ?
N5 O2 1.1858 . ?
N5 O3 1.1937 . ?
N5 O1 1.2324 . ?
N7 N8 1.3914 . ?
N9 C24 1.328(5) 3 ?
N9 C28 1.342(4) 3 ?
N11 N12 1.3785 . ?
N12 C34 1.254(6) 3_545 ?
N14 O4 1.1517 . ?
N14 O5 1.1914 . ?
N14 O6 1.2464 . ?
N15 O8 1.1005 . ?
N15 O9 1.1527 . ?
N15 O7 1.2188 . ?
C50 C51 1.319(7) . ?
C50 C55 1.322(7) . ?
C51 C52 1.322(7) . ?
C52 C53 1.321(7) . ?
C53 C54 1.319(7) . ?
C54 C55 1.322(7) . ?
C56 C57 1.362(10) . ?
C56 C57 1.362(10) 2 ?
C57 C58 1.351(10) . ?
C58 C59 1.342(9) . ?
C59 C58 1.342(9) 2 ?
C60 C61 1.389(3) . ?
C60 C65 1.392(3) . ?
C63 C64 1.389(3) . ?
C63 C62 1.392(3) . ?
C65 C64 1.390(3) . ?
C65 C65 1.53(4) 2_655 ?
C65 C64 1.95(4) 2_655 ?
C62 C61 1.390(3) . ?
C64 C64 1.94(6) 2_655 ?
C64 C65 1.95(4) 2_655 ?
C70 C71 1.454(3) . ?
C70 C75 1.455(3) . ?
C70 C71 1.93(5) 5_766 ?
C71 C72 1.454(3) . ?
C71 C70 1.93(5) 5_766 ?
C72 C73 1.454(3) . ?
C73 C74 1.454(3) . ?
C74 C75 1.454(3) . ?
