#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:23:22 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179662 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/15/4511550.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_4511550
loop_
_publ_author_name
'Han, Zheng-Bo'
'Cheng, Xiao-Ning'
'Chen, Xiao-Ming'
_publ_section_title
;
 Effect of the Size of Aromatic Chelate Ligands on the Frameworks of Metal
 Dicarboxylate Polymers:  From Helical Chains to 2-D Networks
;
_journal_issue                   2
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              695
_journal_paper_doi               10.1021/cg049834+
_journal_volume                  5
_journal_year                    2005
_chemical_formula_sum            'C56 H38 Co2 N8 O13'
_chemical_formula_weight         1148.80
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 110.330(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.295(3)
_cell_length_b                   16.093(3)
_cell_length_c                   20.271(4)
_cell_measurement_temperature    293(2)
_cell_volume                     4984.6(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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 0.922
_diffrn_measured_fraction_theta_max 0.922
_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  0.0207
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            30605
_diffrn_reflns_theta_full        28.37
_diffrn_reflns_theta_max         28.37
_diffrn_reflns_theta_min         1.39
_exptl_absorpt_coefficient_mu    0.744
_exptl_absorpt_correction_T_max  0.8245
_exptl_absorpt_correction_T_min  0.6639
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.758
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         11516
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0401
_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)+(0.0700P)²+1.3265P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1101
_refine_ls_wR_factor_ref         0.1160
_reflns_number_gt                9623
_reflns_number_total             11516
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg049834%2Bsi20040810_114611.cif
_cod_data_source_block           compound_3
_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/retrospective/ACS/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        4984.7(16)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4511550
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Co1 Co 0.335417(16) 0.089537(15) 0.231676(13) 0.02860(8) Uani 1 1 d .
Co2 Co 0.336637(16) 0.153785(15) 0.066558(13) 0.02814(8) Uani 1 1 d .
C1 C 0.13645(13) 0.11552(14) 0.19159(12) 0.0391(5) Uani 1 1 d .
C2 C 0.05722(13) 0.10094(14) 0.21209(12) 0.0417(5) Uani 1 1 d .
C3 C -0.00023(16) 0.16490(18) 0.20918(16) 0.0592(7) Uani 1 1 d .
H3A H 0.0058 0.2153 0.1889 0.071 Uiso 1 1 calc R
C4 C -0.06705(17) 0.1547(2) 0.23631(17) 0.0708(9) Uani 1 1 d .
H4A H -0.1049 0.1984 0.2352 0.085 Uiso 1 1 calc R
C5 C -0.07645(14) 0.0800(2) 0.26456(14) 0.0634(8) Uani 1 1 d .
C6 C -0.02253(16) 0.0141(2) 0.26485(15) 0.0664(8) Uani 1 1 d .
H6A H -0.0314 -0.0374 0.2822 0.080 Uiso 1 1 calc R
C7 C 0.04452(15) 0.02496(16) 0.23934(14) 0.0531(6) Uani 1 1 d .
H7A H 0.0818 -0.0191 0.2403 0.064 Uiso 1 1 calc R
C8 C -0.22121(14) 0.08800(18) 0.27286(14) 0.0558(7) Uani 1 1 d .
C9 C -0.26397(14) 0.09589(18) 0.32021(13) 0.0533(7) Uani 1 1 d .
H9A H -0.2326 0.0941 0.3683 0.064 Uiso 1 1 calc R
C10 C -0.35350(13) 0.10644(14) 0.29635(11) 0.0389(5) Uani 1 1 d .
H10A H -0.3823 0.1111 0.3286 0.047 Uiso 1 1 calc R
C11 C -0.40139(12) 0.11019(12) 0.22462(10) 0.0322(4) Uani 1 1 d .
C12 C -0.35640(13) 0.10526(15) 0.17786(12) 0.0415(5) Uani 1 1 d .
H12A H -0.3872 0.1099 0.1299 0.050 Uiso 1 1 calc R
C13 C -0.26659(14) 0.09357(17) 0.20109(13) 0.0520(6) Uani 1 1 d .
H13A H -0.2373 0.0895 0.1692 0.062 Uiso 1 1 calc R
C14 C -0.49968(12) 0.11737(12) 0.19877(10) 0.0313(4) Uani 1 1 d .
C15 C 0.37015(15) -0.07109(13) 0.32343(12) 0.0404(5) Uani 1 1 d .
H15A H 0.3639 -0.0987 0.2816 0.049 Uiso 1 1 calc R
C16 C 0.38502(16) -0.11845(14) 0.38433(13) 0.0469(5) Uani 1 1 d .
H16A H 0.3891 -0.1760 0.3830 0.056 Uiso 1 1 calc R
C17 C 0.39340(16) -0.07840(14) 0.44575(12) 0.0457(5) Uani 1 1 d .
H17A H 0.4037 -0.1086 0.4870 0.055 Uiso 1 1 calc R
C18 C 0.38638(13) 0.00839(14) 0.44631(11) 0.0384(4) Uani 1 1 d .
C19 C 0.39117(14) 0.05520(15) 0.50904(11) 0.0412(5) Uani 1 1 d .
C20 C 0.4096(2) 0.0574(2) 0.62503(14) 0.0694(8) Uani 1 1 d .
H20A H 0.4207 0.0310 0.6681 0.083 Uiso 1 1 calc R
C21 C 0.3968(2) 0.14328(19) 0.62100(14) 0.0644(8) Uani 1 1 d .
H21A H 0.3982 0.1716 0.6614 0.077 Uiso 1 1 calc R
C22 C 0.38045(14) 0.14164(14) 0.50578(11) 0.0402(5) Uani 1 1 d .
C23 C 0.36519(13) 0.18574(13) 0.43958(11) 0.0371(4) Uani 1 1 d .
C24 C 0.35266(15) 0.27170(14) 0.43309(13) 0.0457(5) Uani 1 1 d .
H24A H 0.3542 0.3035 0.4718 0.055 Uiso 1 1 calc R
C25 C 0.33803(17) 0.30855(15) 0.36915(14) 0.0499(6) Uani 1 1 d .
H25A H 0.3305 0.3658 0.3641 0.060 Uiso 1 1 calc R
C26 C 0.33449(15) 0.25930(14) 0.31174(13) 0.0437(5) Uani 1 1 d .
H26A H 0.3238 0.2849 0.2684 0.052 Uiso 1 1 calc R
C27 C 0.36097(12) 0.14069(12) 0.37962(10) 0.0320(4) Uani 1 1 d .
C28 C 0.37197(12) 0.05072(12) 0.38298(10) 0.0322(4) Uani 1 1 d .
C29 C 0.35290(14) 0.33720(12) 0.09958(11) 0.0361(4) Uani 1 1 d .
C30 C 0.35790(13) 0.42387(12) 0.07452(11) 0.0337(4) Uani 1 1 d .
C31 C 0.32761(14) 0.49010(13) 0.10374(11) 0.0375(4) Uani 1 1 d .
H31A H 0.3042 0.4799 0.1387 0.045 Uiso 1 1 calc R
C32 C 0.33164(14) 0.57098(13) 0.08180(11) 0.0393(5) Uani 1 1 d .
H32A H 0.3105 0.6146 0.1014 0.047 Uiso 1 1 calc R
C33 C 0.36728(15) 0.58598(12) 0.03062(11) 0.0379(4) Uani 1 1 d .
C34 C 0.39668(16) 0.52088(13) -0.00047(12) 0.0436(5) Uani 1 1 d .
H34A H 0.4199 0.5314 -0.0356 0.052 Uiso 1 1 calc R
C35 C 0.39101(15) 0.44020(13) 0.02148(11) 0.0405(5) Uani 1 1 d .
H35A H 0.4097 0.3964 0.0003 0.049 Uiso 1 1 calc R
C36 C 0.35867(16) 0.73674(12) 0.03279(11) 0.0417(5) Uani 1 1 d .
C37 C 0.39113(16) 0.75262(13) 0.10428(11) 0.0432(5) Uani 1 1 d .
H37A H 0.4230 0.7125 0.1358 0.052 Uiso 1 1 calc R
C38 C 0.37523(15) 0.82953(13) 0.12799(11) 0.0390(5) Uani 1 1 d .
H38A H 0.3951 0.8402 0.1761 0.047 Uiso 1 1 calc R
C39 C 0.33013(13) 0.89126(12) 0.08136(11) 0.0331(4) Uani 1 1 d .
C40 C 0.30042(15) 0.87456(13) 0.00972(11) 0.0396(5) Uani 1 1 d .
H40A H 0.2714 0.9157 -0.0221 0.048 Uiso 1 1 calc R
C41 C 0.31359(16) 0.79716(13) -0.01474(11) 0.0444(5) Uani 1 1 d .
H41A H 0.2924 0.7858 -0.0627 0.053 Uiso 1 1 calc R
C42 C 0.31836(12) 0.97651(12) 0.10723(11) 0.0325(4) Uani 1 1 d .
C43 C 0.44785(14) 0.09984(15) -0.02255(13) 0.0452(5) Uani 1 1 d .
H43A H 0.4920 0.0910 0.0206 0.054 Uiso 1 1 calc R
C44 C 0.46429(16) 0.08101(18) -0.08348(14) 0.0560(6) Uani 1 1 d .
H44A H 0.5174 0.0575 -0.0810 0.067 Uiso 1 1 calc R
C45 C 0.40168(17) 0.09729(17) -0.14724(14) 0.0534(6) Uani 1 1 d .
H45A H 0.4127 0.0869 -0.1885 0.064 Uiso 1 1 calc R
C46 C 0.32100(15) 0.12964(14) -0.15009(11) 0.0399(5) Uani 1 1 d .
C47 C 0.24987(17) 0.14645(14) -0.21538(11) 0.0452(5) Uani 1 1 d .
C48 C 0.1969(2) 0.14844(19) -0.33470(14) 0.0673(8) Uani 1 1 d .
H48A H 0.2036 0.1402 -0.3779 0.081 Uiso 1 1 calc R
C49 C 0.1170(2) 0.17488(18) -0.33384(14) 0.0647(8) Uani 1 1 d .
H49A H 0.0721 0.1837 -0.3765 0.078 Uiso 1 1 calc R
C50 C 0.16914(16) 0.17372(14) -0.21470(11) 0.0440(5) Uani 1 1 d .
C51 C 0.15592(14) 0.18733(14) -0.14826(11) 0.0408(5) Uani 1 1 d .
C52 C 0.07720(16) 0.21662(19) -0.14417(14) 0.0574(7) Uani 1 1 d .
H52A H 0.0299 0.2280 -0.1848 0.069 Uiso 1 1 calc R
C53 C 0.07121(17) 0.2282(2) -0.07919(15) 0.0657(8) Uani 1 1 d .
H53A H 0.0197 0.2486 -0.0753 0.079 Uiso 1 1 calc R
C54 C 0.14176(15) 0.20954(18) -0.01902(13) 0.0530(6) Uani 1 1 d .
H54A H 0.1354 0.2161 0.0245 0.064 Uiso 1 1 calc R
C55 C 0.22449(13) 0.17246(12) -0.08517(10) 0.0338(4) Uani 1 1 d .
C56 C 0.30862(13) 0.14320(12) -0.08622(10) 0.0331(4) Uani 1 1 d .
N1 N 0.36446(10) 0.01116(10) 0.32226(9) 0.0331(3) Uani 1 1 d .
N2 N 0.34574(11) 0.17709(10) 0.31595(9) 0.0348(4) Uani 1 1 d .
N3 N 0.40664(16) 0.01219(14) 0.56959(10) 0.0580(6) Uani 1 1 d .
N4 N 0.38273(14) 0.18611(14) 0.56278(11) 0.0530(5) Uani 1 1 d .
N5 N 0.37179(10) 0.12998(11) -0.02302(9) 0.0338(3) Uani 1 1 d .
N6 N 0.21787(11) 0.18275(11) -0.02093(9) 0.0361(4) Uani 1 1 d .
N7 N 0.26446(17) 0.13426(15) -0.27678(11) 0.0603(6) Uani 1 1 d .
N8 N 0.10113(15) 0.18838(14) -0.27492(10) 0.0552(5) Uani 1 1 d .
O1 O 0.20191(9) 0.07064(10) 0.22028(9) 0.0466(4) Uani 1 1 d .
O2 O 0.13245(10) 0.17275(12) 0.14865(10) 0.0591(5) Uani 1 1 d .
O3 O -0.13342(11) 0.06911(19) 0.30167(11) 0.0971(10) Uani 1 1 d .
O4 O -0.53525(9) 0.11503(10) 0.24469(8) 0.0399(3) Uani 1 1 d .
O5 O -0.53819(9) 0.12280(10) 0.13338(7) 0.0388(3) Uani 1 1 d .
O6 O 0.33319(14) 0.32865(9) 0.15375(9) 0.0560(5) Uani 1 1 d .
O7 O 0.36793(11) 0.27877(9) 0.06438(8) 0.0440(4) Uani 1 1 d .
O8 O 0.37455(14) 0.66355(9) 0.00325(9) 0.0545(5) Uani 1 1 d .
O9 O 0.33705(10) 0.98548(9) 0.17195(8) 0.0407(3) Uani 1 1 d .
O10 O 0.29188(10) 1.03230(9) 0.06101(8) 0.0419(3) Uani 1 1 d .
O1W O 0.29071(8) 0.17838(8) 0.15028(7) 0.0318(3) Uani 1 1 d .
H1WA H 0.3103 0.2331 0.1693 0.038 Uiso 1 1 calc R
H1WB H 0.2272 0.1786 0.1324 0.038 Uiso 1 1 calc R
O2W O -0.0005(5) 0.1108(6) 0.0252(5) 0.370(6) Uani 1 1 d U
H2WA H 0.0049 0.0863 0.0640 0.443 Uiso 1 1 d R
H2WB H -0.0516 0.1200 -0.0053 0.443 Uiso 1 1 d R
O3W O 0.1034(14) 0.9962(14) 0.0301(13) 0.45(2) Uani 0.45 1 d PU
H3WA H 0.0671 0.9576 0.0063 0.536 Uiso 1 1 d R
H3WB H 0.0760 1.0330 -0.0326 0.536 Uiso 1 1 d R
O3W' O 0.1105(8) 1.0126(8) -0.0439(8) 0.285(9) Uani 0.55 1 d PU
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
O9 Co1 O4 90.88(6) 1_545 1_655
O9 Co1 O1W 99.30(6) 1_545 .
O4 Co1 O1W 91.43(6) 1_655 .
O9 Co1 O1 92.36(7) 1_545 .
O4 Co1 O1 176.62(6) 1_655 .
O1W Co1 O1 87.12(5) . .
O9 Co1 N1 88.92(6) 1_545 .
O4 Co1 N1 95.48(6) 1_655 .
O1W Co1 N1 169.19(6) . .
O1 Co1 N1 85.52(6) . .
O9 Co1 N2 165.73(6) 1_545 .
O4 Co1 N2 88.52(6) 1_655 .
O1W Co1 N2 94.97(6) . .
O1 Co1 N2 88.57(6) . .
N1 Co1 N2 76.96(7) . .
O10 Co2 O7 173.71(6) 1_545 .
O10 Co2 O5 93.21(6) 1_545 1_655
O7 Co2 O5 93.07(6) . 1_655
O10 Co2 O1W 90.24(6) 1_545 .
O7 Co2 O1W 89.65(6) . .
O5 Co2 O1W 93.59(5) 1_655 .
O10 Co2 N5 88.72(6) 1_545 .
O7 Co2 N5 90.88(6) . .
O5 Co2 N5 91.08(6) 1_655 .
O1W Co2 N5 175.27(6) . .
O10 Co2 N6 87.78(6) 1_545 .
O7 Co2 N6 86.02(7) . .
O5 Co2 N6 167.65(6) 1_655 .
O1W Co2 N6 98.72(6) . .
N5 Co2 N6 76.63(6) . .
O1 C1 O2 125.24(19) . .
O1 C1 C2 117.12(19) . .
O2 C1 C2 117.61(18) . .
C3 C2 C7 118.8(2) . .
C3 C2 C1 120.4(2) . .
C7 C2 C1 120.6(2) . .
C2 C3 C4 120.6(2) . .
C5 C4 C3 119.2(3) . .
C4 C5 C6 121.1(2) . .
C4 C5 O3 122.1(3) . .
C6 C5 O3 116.4(2) . .
C7 C6 C5 119.4(2) . .
C6 C7 C2 120.7(2) . .
C9 C8 O3 115.4(2) . .
C9 C8 C13 120.8(2) . .
O3 C8 C13 123.7(2) . .
C8 C9 C10 119.9(2) . .
C9 C10 C11 120.8(2) . .
C12 C11 C10 118.26(18) . .
C12 C11 C14 121.14(18) . .
C10 C11 C14 120.59(17) . .
C13 C12 C11 121.5(2) . .
C12 C13 C8 118.7(2) . .
O4 C14 O5 126.41(17) . .
O4 C14 C11 116.64(17) . .
O5 C14 C11 116.92(17) . .
N1 C15 C16 123.3(2) . .
C17 C16 C15 118.6(2) . .
C16 C17 C18 119.7(2) . .
C28 C18 C17 117.8(2) . .
C28 C18 C19 119.3(2) . .
C17 C18 C19 122.9(2) . .
N3 C19 C22 122.1(2) . .
N3 C19 C18 117.6(2) . .
C22 C19 C18 120.30(19) . .
N3 C20 C21 122.2(2) . .
N4 C21 C20 123.1(2) . .
N4 C22 C19 121.4(2) . .
N4 C22 C23 118.3(2) . .
C19 C22 C23 120.29(19) . .
C27 C23 C24 118.1(2) . .
C27 C23 C22 119.24(19) . .
C24 C23 C22 122.7(2) . .
C25 C24 C23 119.3(2) . .
C24 C25 C26 119.2(2) . .
N2 C26 C25 123.1(2) . .
N2 C27 C23 122.70(19) . .
N2 C27 C28 116.84(17) . .
C23 C27 C28 120.46(18) . .
N1 C28 C18 122.60(19) . .
N1 C28 C27 117.00(17) . .
C18 C28 C27 120.35(18) . .
O6 C29 O7 125.14(19) . .
O6 C29 C30 117.40(18) . .
O7 C29 C30 117.45(18) . .
C35 C30 C31 118.48(18) . .
C35 C30 C29 121.48(18) . .
C31 C30 C29 120.04(18) . .
C32 C31 C30 121.35(19) . .
C33 C32 C31 119.16(19) . .
C32 C33 O8 125.22(18) . .
C32 C33 C34 120.79(19) . .
O8 C33 C34 113.94(19) . .
C35 C34 C33 119.23(19) . .
C30 C35 C34 120.95(19) . .
C37 C36 O8 123.30(19) . .
C37 C36 C41 121.08(19) . .
O8 C36 C41 115.41(19) . .
C36 C37 C38 118.65(19) . .
C37 C38 C39 121.4(2) . .
C40 C39 C38 118.83(19) . .
C40 C39 C42 120.05(18) . .
C38 C39 C42 121.01(18) . .
C41 C40 C39 120.51(19) . .
C40 C41 C36 119.5(2) . .
O9 C42 O10 126.48(18) . .
O9 C42 C39 117.25(17) . .
O10 C42 C39 116.26(18) . .
N5 C43 C44 122.9(2) . .
C45 C44 C43 119.3(2) . .
C44 C45 C46 119.6(2) . .
C56 C46 C45 117.2(2) . .
C56 C46 C47 119.4(2) . .
C45 C46 C47 123.4(2) . .
N7 C47 C50 121.4(2) . .
N7 C47 C46 118.0(2) . .
C50 C47 C46 120.56(19) . .
N7 C48 C49 122.8(3) . .
N8 C49 C48 123.0(3) . .
N8 C50 C47 121.8(2) . .
N8 C50 C51 118.1(2) . .
C47 C50 C51 120.1(2) . .
C52 C51 C55 117.6(2) . .
C52 C51 C50 122.8(2) . .
C55 C51 C50 119.6(2) . .
C53 C52 C51 118.5(2) . .
C52 C53 C54 120.2(2) . .
N6 C54 C53 122.8(2) . .
N6 C55 C51 123.68(18) . .
N6 C55 C56 116.33(17) . .
C51 C55 C56 119.99(18) . .
N5 C56 C46 123.13(18) . .
N5 C56 C55 116.57(17) . .
C46 C56 C55 120.30(19) . .
C15 N1 C28 118.00(18) . .
C15 N1 Co1 126.63(14) . .
C28 N1 Co1 115.23(13) . .
C26 N2 C27 117.63(18) . .
C26 N2 Co1 128.36(15) . .
C27 N2 Co1 113.91(13) . .
C20 N3 C19 115.4(2) . .
C21 N4 C22 115.8(2) . .
C43 N5 C56 117.75(18) . .
C43 N5 Co2 126.09(15) . .
C56 N5 Co2 116.08(12) . .
C54 N6 C55 117.11(18) . .
C54 N6 Co2 128.51(15) . .
C55 N6 Co2 114.38(13) . .
C48 N7 C47 115.6(3) . .
C49 N8 C50 115.4(2) . .
C1 O1 Co1 129.94(14) . .
C8 O3 C5 122.1(2) . .
C14 O4 Co1 128.48(13) . 1_455
C14 O5 Co2 136.12(13) . 1_455
C29 O7 Co2 127.95(13) . .
C36 O8 C33 122.48(17) . .
C42 O9 Co1 131.29(13) . 1_565
C42 O10 Co2 127.40(13) . 1_565
Co1 O1W Co2 112.19(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O9 2.0719(14) 1_545
Co1 O4 2.0720(14) 1_655
Co1 O1W 2.1123(13) .
Co1 O1 2.1282(14) .
Co1 N1 2.1407(17) .
Co1 N2 2.1754(17) .
Co2 O10 2.0760(15) 1_545
Co2 O7 2.0793(15) .
Co2 O5 2.0793(14) 1_655
Co2 O1W 2.1165(13) .
Co2 N5 2.1202(17) .
Co2 N6 2.1732(17) .
C1 O1 1.252(3) .
C1 O2 1.253(3) .
C1 C2 1.506(3) .
C2 C3 1.379(3) .
C2 C7 1.387(3) .
C3 C4 1.390(3) .
C4 C5 1.363(4) .
C5 C6 1.377(4) .
C5 O3 1.394(3) .
C6 C7 1.373(3) .
C8 C9 1.374(4) .
C8 O3 1.378(3) .
C8 C13 1.387(4) .
C9 C10 1.379(3) .
C10 C11 1.392(3) .
C11 C12 1.387(3) .
C11 C14 1.507(3) .
C12 C13 1.386(3) .
C14 O4 1.256(2) .
C14 O5 1.257(2) .
C15 N1 1.326(3) .
C15 C16 1.398(3) .
C16 C17 1.366(3) .
C17 C18 1.402(3) .
C18 C28 1.399(3) .
C18 C19 1.457(3) .
C19 N3 1.354(3) .
C19 C22 1.401(3) .
C20 N3 1.325(3) .
C20 C21 1.396(4) .
C21 N4 1.316(4) .
C22 N4 1.349(3) .
C22 C23 1.461(3) .
C23 C27 1.397(3) .
C23 C24 1.398(3) .
C24 C25 1.369(3) .
C25 C26 1.393(3) .
C26 N2 1.334(3) .
C27 N2 1.359(3) .
C27 C28 1.458(3) .
C28 N1 1.353(3) .
C29 O6 1.254(3) .
C29 O7 1.255(2) .
C29 C30 1.496(3) .
C30 C35 1.385(3) .
C30 C31 1.391(3) .
C31 C32 1.384(3) .
C32 C33 1.375(3) .
C33 O8 1.388(2) .
C33 C34 1.391(3) .
C34 C35 1.386(3) .
C36 C37 1.383(3) .
C36 O8 1.386(2) .
C36 C41 1.386(3) .
C37 C38 1.384(3) .
C38 C39 1.392(3) .
C39 C40 1.388(3) .
C39 C42 1.505(3) .
C40 C41 1.385(3) .
C42 O9 1.248(2) .
C42 O10 1.261(2) .
C43 N5 1.328(3) .
C43 C44 1.385(3) .
C44 C45 1.365(4) .
C45 C46 1.396(3) .
C46 C56 1.395(3) .
C46 C47 1.450(3) .
C47 N7 1.360(3) .
C47 C50 1.391(3) .
C48 N7 1.321(4) .
C48 C49 1.376(5) .
C49 N8 1.325(4) .
C50 N8 1.354(3) .
C50 C51 1.453(3) .
C51 C52 1.396(3) .
C51 C55 1.396(3) .
C52 C53 1.367(4) .
C53 C54 1.387(3) .
C54 N6 1.326(3) .
C55 N6 1.354(3) .
C55 C56 1.457(3) .
C56 N5 1.353(3) .
O4 Co1 2.0720(14) 1_455
O5 Co2 2.0793(14) 1_455
O9 Co1 2.0719(14) 1_565
O10 Co2 2.0760(15) 1_565
O3W O3W' 1.57(3) .
