#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:14:46 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179620 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/84/4508492.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_4508492
loop_
_publ_author_name
'Mukherjee, Sandip'
'Samanta, Dipak'
'Mukherjee, Partha Sarathi'
_publ_section_title
;
 New Structural Topologies in a Series of 3d Metal Complexes with Isomeric
 Phenylenediacetates and 1,3,5-Tris(1-imidazolyl)benzene Ligand:
 Syntheses, Structures, and Magnetic and Luminescence Properties
;
_journal_issue                   12
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5335
_journal_paper_doi               10.1021/cg4011967
_journal_volume                  13
_journal_year                    2013
_chemical_formula_moiety         'C60 H50 Co3 N12 O13, 2(O)'
_chemical_formula_sum            'C60 H50 Co3 N12 O15'
_chemical_formula_weight         1355.91
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.459(6)
_cell_angle_beta                 93.380(5)
_cell_angle_gamma                93.366(5)
_cell_formula_units_Z            2
_cell_length_a                   8.1702(4)
_cell_length_b                   15.7344(13)
_cell_length_c                   22.5501(15)
_cell_measurement_reflns_used    13331
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.43
_cell_measurement_theta_min      2.93
_cell_volume                     2887.6(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1999)'
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.1045
_diffrn_reflns_av_unetI/netI     0.1787
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            27299
_diffrn_reflns_theta_full        27.60
_diffrn_reflns_theta_max         27.60
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    0.933
_exptl_absorpt_correction_T_max  0.8071
_exptl_absorpt_correction_T_min  0.6526
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             1390
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.652
_refine_diff_density_min         -0.807
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       0.0011(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   0.969
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     814
_refine_ls_number_reflns         13331
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.1718
_refine_ls_R_factor_gt           0.0775
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0619P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1597
_refine_ls_wR_factor_ref         0.2170
_reflns_number_gt                5625
_reflns_number_total             13331
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            cg4011967_si_002.cif
_cod_data_source_block           2
_cod_database_code               4508492
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Co1 Co -0.35648(10) -0.46860(6) 0.23573(4) 0.0445(3) Uani 1 1 d .
Co2 Co 0.29246(10) -0.16883(6) -0.02603(4) 0.0478(3) Uani 1 1 d .
Co3 Co 0.81562(9) 0.09031(5) 0.43345(3) 0.0391(2) Uani 1 1 d .
O1 O -0.4614(6) -0.3938(4) 0.1753(2) 0.088(2) Uani 1 1 d .
O2 O -0.2495(6) -0.4495(3) 0.1436(2) 0.0631(13) Uani 1 1 d .
O3 O 0.2041(6) -0.2823(3) -0.0017(2) 0.0726(15) Uani 1 1 d .
O4 O 0.1596(5) -0.2809(3) -0.0976(2) 0.0691(14) Uani 1 1 d .
O5 O 1.5152(6) 0.5443(3) 0.3089(2) 0.0686(15) Uani 1 1 d .
O6 O 1.3632(9) 0.4651(5) 0.2450(3) 0.123(2) Uani 1 1 d .
O7 O 0.9286(5) 0.2135(3) 0.44915(18) 0.0497(11) Uani 1 1 d .
O8 O 0.8270(6) 0.2412(3) 0.5366(2) 0.0698(15) Uani 1 1 d .
O9 O 0.8491(7) 0.0752(4) 0.0404(2) 0.0922(19) Uani 1 1 d .
O10 O 0.7900(7) 0.0826(4) 0.1310(3) 0.100(2) Uani 1 1 d .
O11 O 0.9086(5) 0.0845(3) 0.34453(18) 0.0517(12) Uani 1 1 d .
O12 O 1.0474(5) 0.0324(3) 0.42011(19) 0.0517(11) Uani 1 1 d .
O1W O 0.7701(5) 0.0783(3) 0.52099(18) 0.0501(11) Uani 1 1 d .
O2W O 0.3099(5) -0.0725(3) -0.2422(2) 0.0666(14) Uani 1 1 d .
O3W O -0.7947(7) -0.3772(3) 0.1347(2) 0.0862(17) Uani 1 1 d .
N1 N -0.1567(6) -0.3934(3) 0.2721(2) 0.0458(13) Uani 1 1 d .
N2 N 0.0677(5) -0.3093(3) 0.2898(2) 0.0367(11) Uani 1 1 d .
N3 N 0.3671(6) -0.1309(3) 0.0592(2) 0.0461(13) Uani 1 1 d .
N4 N 0.3768(5) -0.1351(3) 0.15663(19) 0.0340(11) Uani 1 1 d .
N5 N 0.7081(6) -0.0360(3) 0.4140(2) 0.0463(13) Uani 1 1 d .
N6 N 0.5511(6) -0.1341(3) 0.3628(2) 0.0406(12) Uani 1 1 d .
N7 N -0.2604(6) -0.5849(3) 0.2490(2) 0.0517(14) Uani 1 1 d .
N8 N -0.0691(6) -0.6754(4) 0.2614(2) 0.0506(14) Uani 1 1 d .
N9 N 0.4952(6) -0.8209(3) 0.0669(2) 0.0444(13) Uani 1 1 d .
N10 N 0.3306(6) -0.7947(3) 0.1367(2) 0.0428(12) Uani 1 1 d .
N11 N 0.5966(5) -0.8555(3) 0.4071(2) 0.0424(12) Uani 1 1 d .
N12 N 0.3992(5) -0.8063(3) 0.3513(2) 0.0418(12) Uani 1 1 d .
C1 C -0.3214(9) -0.3751(5) 0.0254(4) 0.065(2) Uani 1 1 d .
C2 C -0.1557(8) -0.3796(4) 0.0158(3) 0.0517(17) Uani 1 1 d .
H2 H -0.0779 -0.3659 0.0469 0.062 Uiso 1 1 calc R
C3 C -0.1043(8) -0.4041(4) -0.0391(3) 0.0481(16) Uani 1 1 d .
C4 C -0.2176(12) -0.4232(5) -0.0840(4) 0.075(2) Uani 1 1 d .
H4 H -0.1839 -0.4387 -0.1213 0.090 Uiso 1 1 calc R
C5 C -0.3791(12) -0.4203(6) -0.0756(5) 0.096(3) Uani 1 1 d .
H5 H -0.4555 -0.4351 -0.1069 0.115 Uiso 1 1 calc R
C6 C -0.4327(11) -0.3958(6) -0.0214(5) 0.089(3) Uani 1 1 d .
H6 H -0.5446 -0.3932 -0.0165 0.107 Uiso 1 1 calc R
C7 C -0.3771(11) -0.3447(5) 0.0834(4) 0.096(3) Uani 1 1 d .
H7A H -0.4921 -0.3332 0.0774 0.116 Uiso 1 1 calc R
H7B H -0.3175 -0.2907 0.0936 0.116 Uiso 1 1 calc R
C8 C -0.3606(8) -0.4004(5) 0.1370(3) 0.0577(19) Uani 1 1 d .
C9 C 0.0747(9) -0.4068(4) -0.0479(3) 0.064(2) Uani 1 1 d .
H9A H 0.0903 -0.4378 -0.0847 0.077 Uiso 1 1 calc R
H9B H 0.1275 -0.4363 -0.0155 0.077 Uiso 1 1 calc R
C10 C 0.1517(8) -0.3180(5) -0.0504(3) 0.0525(18) Uani 1 1 d .
C11 C 1.2407(9) 0.4613(5) 0.3880(4) 0.066(2) Uani 1 1 d .
C12 C 1.0950(8) 0.4334(4) 0.4098(3) 0.0577(19) Uani 1 1 d .
H12 H 0.9978 0.4465 0.3895 0.069 Uiso 1 1 calc R
C13 C 1.0856(9) 0.3862(4) 0.4610(3) 0.0549(19) Uani 1 1 d .
C14 C 1.2277(12) 0.3666(7) 0.4905(4) 0.110(4) Uani 1 1 d .
H14 H 1.2250 0.3336 0.5241 0.131 Uiso 1 1 calc R
C15 C 1.3786(10) 0.3969(8) 0.4699(5) 0.123(4) Uani 1 1 d .
H15 H 1.4765 0.3848 0.4902 0.148 Uiso 1 1 calc R
C16 C 1.3812(11) 0.4445(6) 0.4192(4) 0.097(3) Uani 1 1 d .
H16 H 1.4815 0.4655 0.4064 0.117 Uiso 1 1 calc R
C17 C 1.2442(9) 0.5151(6) 0.3339(4) 0.098(3) Uani 1 1 d .
H17A H 1.1411 0.5034 0.3107 0.118 Uiso 1 1 calc R
H17B H 1.2477 0.5743 0.3472 0.118 Uiso 1 1 calc R
C18 C 1.3769(10) 0.5056(6) 0.2941(4) 0.074(2) Uani 1 1 d .
C19 C 0.9193(9) 0.3581(4) 0.4813(3) 0.069(2) Uani 1 1 d .
H19A H 0.8362 0.3751 0.4521 0.083 Uiso 1 1 calc R
H19B H 0.9031 0.3881 0.5184 0.083 Uiso 1 1 calc R
C20 C 0.8925(7) 0.2638(4) 0.4903(3) 0.0475(16) Uani 1 1 d .
C21 C 0.9688(8) -0.0546(4) 0.1641(3) 0.0512(17) Uani 1 1 d .
C22 C 1.0531(7) -0.0148(4) 0.2124(3) 0.0461(16) Uani 1 1 d .
H22 H 1.1233 0.0326 0.2066 0.055 Uiso 1 1 calc R
C23 C 1.0368(7) -0.0430(4) 0.2700(3) 0.0489(17) Uani 1 1 d .
C24 C 0.9346(8) -0.1126(4) 0.2776(3) 0.0552(19) Uani 1 1 d .
H24 H 0.9212 -0.1324 0.3156 0.066 Uiso 1 1 calc R
C25 C 0.8507(8) -0.1539(5) 0.2295(4) 0.064(2) Uani 1 1 d .
H25 H 0.7829 -0.2021 0.2354 0.077 Uiso 1 1 calc R
C26 C 0.8650(8) -0.1254(5) 0.1727(4) 0.065(2) Uani 1 1 d .
H26 H 0.8059 -0.1532 0.1407 0.078 Uiso 1 1 calc R
C27 C 0.9811(10) -0.0182(5) 0.1043(3) 0.075(2) Uani 1 1 d .
H27A H 0.9588 -0.0635 0.0744 0.090 Uiso 1 1 calc R
H27B H 1.0926 0.0049 0.1005 0.090 Uiso 1 1 calc R
C28 C 0.8620(8) 0.0523(4) 0.0920(3) 0.0555(18) Uani 1 1 d .
C29 C 1.1337(8) 0.0014(5) 0.3222(3) 0.060(2) Uani 1 1 d .
H29A H 1.2091 0.0449 0.3075 0.071 Uiso 1 1 calc R
H29B H 1.1984 -0.0396 0.3430 0.071 Uiso 1 1 calc R
C30 C 1.0245(7) 0.0422(4) 0.3652(3) 0.0464(16) Uani 1 1 d .
C31 C 0.2088(7) -0.2554(4) 0.2794(2) 0.0356(13) Uani 1 1 d .
C32 C 0.2269(6) -0.2250(4) 0.2232(2) 0.0352(13) Uani 1 1 d .
H32 H 0.1539 -0.2437 0.1917 0.042 Uiso 1 1 calc R
C33 C 0.3546(6) -0.1667(3) 0.2143(2) 0.0312(12) Uani 1 1 d .
C34 C 0.4605(7) -0.1366(4) 0.2603(3) 0.0396(14) Uani 1 1 d .
H34 H 0.5442 -0.0958 0.2541 0.048 Uiso 1 1 calc R
C35 C 0.4407(6) -0.1679(4) 0.3159(2) 0.0359(13) Uani 1 1 d .
C36 C 0.3147(7) -0.2271(4) 0.3263(3) 0.0390(14) Uani 1 1 d .
H36 H 0.3017 -0.2473 0.3642 0.047 Uiso 1 1 calc R
C37 C -0.0245(7) -0.3577(4) 0.2488(3) 0.0417(14) Uani 1 1 d .
H37 H 0.0011 -0.3652 0.2095 0.050 Uiso 1 1 calc R
C38 C -0.0099(8) -0.3137(4) 0.3421(3) 0.0499(17) Uani 1 1 d .
H38 H 0.0244 -0.2868 0.3783 0.060 Uiso 1 1 calc R
C39 C -0.1472(8) -0.3654(4) 0.3300(3) 0.0540(18) Uani 1 1 d .
H39 H -0.2242 -0.3797 0.3574 0.065 Uiso 1 1 calc R
C40 C 0.3286(7) -0.1758(4) 0.1057(3) 0.0476(16) Uani 1 1 d .
H40 H 0.2743 -0.2295 0.1031 0.057 Uiso 1 1 calc R
C41 C 0.4520(8) -0.0583(4) 0.1424(3) 0.0491(16) Uani 1 1 d .
H41 H 0.4984 -0.0158 0.1687 0.059 Uiso 1 1 calc R
C42 C 0.4444(8) -0.0573(4) 0.0824(3) 0.0532(18) Uani 1 1 d .
H42 H 0.4860 -0.0129 0.0602 0.064 Uiso 1 1 calc R
C43 C 0.5947(7) -0.0507(4) 0.3712(3) 0.0497(16) Uani 1 1 d .
H43 H 0.5488 -0.0081 0.3490 0.060 Uiso 1 1 calc R
C44 C 0.6442(8) -0.1746(5) 0.4041(3) 0.0575(18) Uani 1 1 d .
H44 H 0.6419 -0.2330 0.4098 0.069 Uiso 1 1 calc R
C45 C 0.7403(8) -0.1144(5) 0.4350(3) 0.0565(18) Uani 1 1 d .
H45 H 0.8166 -0.1246 0.4658 0.068 Uiso 1 1 calc R
C46 C 0.0784(6) -0.7177(4) 0.2547(3) 0.0403(14) Uani 1 1 d .
C47 C 0.1299(7) -0.7348(4) 0.1980(3) 0.0474(16) Uani 1 1 d .
H47 H 0.0684 -0.7198 0.1642 0.057 Uiso 1 1 calc R
C48 C 0.2753(6) -0.7747(4) 0.1935(3) 0.0367(14) Uani 1 1 d .
C49 C 0.3646(7) -0.7984(4) 0.2440(2) 0.0401(14) Uani 1 1 d .
H49 H 0.4613 -0.8260 0.2406 0.048 Uiso 1 1 calc R
C50 C 0.3094(7) -0.7808(4) 0.2991(3) 0.0421(15) Uani 1 1 d .
C51 C 0.1659(7) -0.7397(4) 0.3058(3) 0.0439(15) Uani 1 1 d .
H51 H 0.1298 -0.7274 0.3432 0.053 Uiso 1 1 calc R
C52 C -0.1205(8) -0.6108(5) 0.2321(3) 0.063(2) Uani 1 1 d .
H52 H -0.0634 -0.5855 0.2020 0.075 Uiso 1 1 calc R
C53 C -0.1798(8) -0.6923(5) 0.3046(3) 0.069(2) Uani 1 1 d .
H53 H -0.1736 -0.7331 0.3337 0.082 Uiso 1 1 calc R
C54 C -0.2978(9) -0.6371(5) 0.2956(4) 0.072(2) Uani 1 1 d .
H54 H -0.3907 -0.6344 0.3173 0.087 Uiso 1 1 calc R
C55 C 0.4864(7) -0.8019(4) 0.1231(3) 0.0449(16) Uani 1 1 d .
H55 H 0.5766 -0.7942 0.1503 0.054 Uiso 1 1 calc R
C56 C 0.2344(7) -0.8094(4) 0.0862(3) 0.0514(18) Uani 1 1 d .
H56 H 0.1207 -0.8080 0.0819 0.062 Uiso 1 1 calc R
C57 C 0.3389(8) -0.8270(4) 0.0425(3) 0.0520(17) Uani 1 1 d .
H57 H 0.3078 -0.8407 0.0029 0.062 Uiso 1 1 calc R
C58 C 0.5492(7) -0.8352(4) 0.3537(3) 0.0417(15) Uani 1 1 d .
H58 H 0.6124 -0.8402 0.3209 0.050 Uiso 1 1 calc R
C59 C 0.4702(9) -0.8434(7) 0.4409(3) 0.093(3) Uani 1 1 d .
H59 H 0.4690 -0.8535 0.4813 0.111 Uiso 1 1 calc R
C60 C 0.3448(9) -0.8143(6) 0.4071(3) 0.091(3) Uani 1 1 d .
H60 H 0.2418 -0.8022 0.4194 0.110 Uiso 1 1 calc R
H1W H 0.7647 0.1256 0.5378 0.08(3) Uiso 1 1 d R
H2W H 0.7810 0.0308 0.5443 0.07(2) Uiso 1 1 d R
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
O1 Co1 O5 105.3(2) . 1_345
O1 Co1 N7 144.8(2) . .
O5 Co1 N7 101.2(2) 1_345 .
O1 Co1 N1 103.7(2) . .
O5 Co1 N1 93.1(2) 1_345 .
N7 Co1 N1 97.5(2) . .
O1 Co1 O2 58.64(17) . .
O5 Co1 O2 163.46(19) 1_345 .
N7 Co1 O2 95.12(18) . .
N1 Co1 O2 87.58(18) . .
O1 Co1 C8 29.38(18) . .
O5 Co1 C8 134.4(2) 1_345 .
N7 Co1 C8 122.0(2) . .
N1 Co1 C8 95.0(2) . .
O2 Co1 C8 29.33(17) . .
O9 Co2 O3 121.8(2) 2_655 .
O9 Co2 N9 122.3(2) 2_655 2_645
O3 Co2 N9 110.8(2) . 2_645
O9 Co2 N3 95.5(2) 2_655 .
O3 Co2 N3 93.1(2) . .
N9 Co2 N3 104.1(2) 2_645 .
O1W Co3 N11 97.03(17) . 1_565
O1W Co3 O7 92.06(17) . .
N11 Co3 O7 89.51(19) 1_565 .
O1W Co3 N5 90.34(19) . .
N11 Co3 N5 91.6(2) 1_565 .
O7 Co3 N5 177.22(16) . .
O1W Co3 O12 107.06(17) . .
N11 Co3 O12 155.56(17) 1_565 .
O7 Co3 O12 93.60(17) . .
N5 Co3 O12 84.36(18) . .
O1W Co3 O11 167.17(17) . .
N11 Co3 O11 95.47(16) 1_565 .
O7 Co3 O11 90.94(16) . .
N5 Co3 O11 86.41(18) . .
O12 Co3 O11 60.28(15) . .
O1W Co3 C30 136.9(2) . .
N11 Co3 C30 125.4(2) 1_565 .
O7 Co3 C30 94.97(18) . .
N5 Co3 C30 82.32(19) . .
O12 Co3 C30 30.16(17) . .
O11 Co3 C30 30.29(18) . .
C8 O1 Co1 97.7(4) . .
C8 O2 Co1 83.2(4) . .
C10 O3 Co2 103.0(4) . .
C18 O5 Co1 103.6(5) . 1_765
C20 O7 Co3 123.8(4) . .
C28 O9 Co2 115.5(5) . 2_655
C30 O11 Co3 88.8(4) . .
C30 O12 Co3 89.1(3) . .
C37 N1 C39 105.2(5) . .
C37 N1 Co1 132.8(4) . .
C39 N1 Co1 121.9(4) . .
C37 N2 C38 107.3(5) . .
C37 N2 C31 126.4(5) . .
C38 N2 C31 125.9(5) . .
C40 N3 C42 105.1(5) . .
C40 N3 Co2 122.6(5) . .
C42 N3 Co2 132.0(4) . .
C40 N4 C41 106.9(5) . .
C40 N4 C33 125.5(5) . .
C41 N4 C33 127.5(5) . .
C43 N5 C45 105.1(6) . .
C43 N5 Co3 121.2(5) . .
C45 N5 Co3 133.5(4) . .
C43 N6 C44 105.5(6) . .
C43 N6 C35 124.1(5) . .
C44 N6 C35 130.2(6) . .
C52 N7 C54 104.1(6) . .
C52 N7 Co1 127.8(5) . .
C54 N7 Co1 124.0(4) . .
C52 N8 C53 107.0(5) . .
C52 N8 C46 127.8(5) . .
C53 N8 C46 125.1(5) . .
C55 N9 C57 106.8(5) . .
C55 N9 Co2 124.5(4) . 2_645
C57 N9 Co2 128.5(4) . 2_645
C55 N10 C56 107.7(5) . .
C55 N10 C48 126.5(5) . .
C56 N10 C48 125.9(5) . .
C58 N11 C59 106.3(5) . .
C58 N11 Co3 126.9(3) . 1_545
C59 N11 Co3 126.4(5) . 1_545
C58 N12 C60 105.9(5) . .
C58 N12 C50 126.0(4) . .
C60 N12 C50 127.8(5) . .
C6 C1 C2 117.8(8) . .
C6 C1 C7 120.7(8) . .
C2 C1 C7 121.4(8) . .
C3 C2 C1 121.2(7) . .
C4 C3 C2 119.1(7) . .
C4 C3 C9 121.2(7) . .
C2 C3 C9 119.7(7) . .
C3 C4 C5 120.7(8) . .
C4 C5 C6 121.0(9) . .
C1 C6 C5 120.1(9) . .
C1 C7 C8 119.5(6) . .
O2 C8 O1 120.2(7) . .
O2 C8 C7 122.2(6) . .
O1 C8 C7 117.6(6) . .
O2 C8 Co1 67.5(4) . .
O1 C8 Co1 53.0(4) . .
C7 C8 Co1 168.8(5) . .
C3 C9 C10 110.2(5) . .
O4 C10 O3 121.4(7) . .
O4 C10 C9 121.6(7) . .
O3 C10 C9 117.0(6) . .
C16 C11 C12 117.9(8) . .
C16 C11 C17 121.0(7) . .
C12 C11 C17 120.9(7) . .
C11 C12 C13 123.0(7) . .
C14 C13 C12 118.5(7) . .
C14 C13 C19 122.4(7) . .
C12 C13 C19 119.0(7) . .
C13 C14 C15 119.3(8) . .
C16 C15 C14 119.9(8) . .
C11 C16 C15 121.3(8) . .
C18 C17 C11 118.3(7) . .
O6 C18 O5 117.4(7) . .
O6 C18 C17 124.9(9) . .
O5 C18 C17 117.6(9) . .
C13 C19 C20 115.2(6) . .
O8 C20 O7 124.6(6) . .
O8 C20 C19 117.4(6) . .
O7 C20 C19 117.9(5) . .
C22 C21 C26 119.0(7) . .
C22 C21 C27 119.9(7) . .
C26 C21 C27 121.0(7) . .
C21 C22 C23 122.0(6) . .
C24 C23 C22 118.1(7) . .
C24 C23 C29 121.2(6) . .
C22 C23 C29 120.7(6) . .
C23 C24 C25 120.5(7) . .
C26 C25 C24 121.4(7) . .
C25 C26 C21 118.9(7) . .
C21 C27 C28 113.3(6) . .
O10 C28 O9 123.3(7) . .
O10 C28 C27 121.0(7) . .
O9 C28 C27 115.7(6) . .
C23 C29 C30 112.3(5) . .
O12 C30 O11 121.1(5) . .
O12 C30 C29 120.3(6) . .
O11 C30 C29 118.6(6) . .
O12 C30 Co3 60.7(3) . .
O11 C30 Co3 60.9(3) . .
C29 C30 Co3 171.4(5) . .
C36 C31 C32 120.9(5) . .
C36 C31 N2 119.8(5) . .
C32 C31 N2 119.0(5) . .
C33 C32 C31 119.0(5) . .
C34 C33 C32 121.3(5) . .
C34 C33 N4 118.6(5) . .
C32 C33 N4 120.1(5) . .
C33 C34 C35 118.7(5) . .
C34 C35 C36 121.5(6) . .
C34 C35 N6 117.1(5) . .
C36 C35 N6 121.4(5) . .
C31 C36 C35 118.6(5) . .
N1 C37 N2 111.1(5) . .
C39 C38 N2 105.7(6) . .
C38 C39 N1 110.6(5) . .
N3 C40 N4 111.9(6) . .
C42 C41 N4 105.9(5) . .
C41 C42 N3 110.1(5) . .
N5 C43 N6 112.7(6) . .
C45 C44 N6 107.2(6) . .
C44 C45 N5 109.4(6) . .
C51 C46 C47 122.6(5) . .
C51 C46 N8 117.7(5) . .
C47 C46 N8 119.7(5) . .
C48 C47 C46 117.9(6) . .
C47 C48 C49 120.7(5) . .
C47 C48 N10 119.8(5) . .
C49 C48 N10 119.5(5) . .
C50 C49 C48 119.6(5) . .
C49 C50 C51 121.7(6) . .
C49 C50 N12 120.0(5) . .
C51 C50 N12 118.3(5) . .
C46 C51 C50 117.5(5) . .
N8 C52 N7 113.5(6) . .
C54 C53 N8 105.3(6) . .
C53 C54 N7 109.9(6) . .
N9 C55 N10 111.1(5) . .
N10 C56 C57 106.0(5) . .
N9 C57 C56 108.5(6) . .
N11 C58 N12 111.9(5) . .
N11 C59 C60 109.4(6) . .
C59 C60 N12 106.3(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.010(5) .
Co1 O5 2.019(4) 1_345
Co1 N7 2.055(5) .
Co1 N1 2.074(5) .
Co1 O2 2.321(4) .
Co1 C8 2.495(7) .
Co2 O9 1.947(5) 2_655
Co2 O3 1.989(5) .
Co2 N9 2.025(4) 2_645
Co2 N3 2.045(5) .
Co3 O1W 2.042(4) .
Co3 N11 2.088(5) 1_565
Co3 O7 2.109(4) .
Co3 N5 2.150(5) .
Co3 O12 2.182(4) .
Co3 O11 2.187(4) .
Co3 C30 2.502(6) .
O1 C8 1.235(7) .
O2 C8 1.231(7) .
O3 C10 1.261(8) .
O4 C10 1.230(7) .
O5 C18 1.274(9) .
O5 Co1 2.019(4) 1_765
O6 C18 1.260(10) .
O7 C20 1.264(7) .
O8 C20 1.252(6) .
O9 C28 1.228(8) .
O9 Co2 1.947(5) 2_655
O10 C28 1.191(8) .
O11 C30 1.262(7) .
O12 C30 1.257(7) .
N1 C37 1.330(7) .
N1 C39 1.365(7) .
N2 C37 1.348(7) .
N2 C38 1.373(6) .
N2 C31 1.425(7) .
N3 C40 1.323(7) .
N3 C42 1.363(8) .
N4 C40 1.328(7) .
N4 C41 1.377(7) .
N4 C33 1.422(6) .
N5 C43 1.303(7) .
N5 C45 1.367(8) .
N6 C43 1.345(8) .
N6 C44 1.362(8) .
N6 C35 1.420(7) .
N7 C52 1.310(7) .
N7 C54 1.387(8) .
N8 C52 1.303(8) .
N8 C53 1.389(7) .
N8 C46 1.425(7) .
N9 C55 1.303(7) .
N9 C57 1.358(8) .
N9 Co2 2.025(4) 2_645
N10 C55 1.337(6) .
N10 C56 1.352(7) .
N10 C48 1.418(7) .
N11 C58 1.297(7) .
N11 C59 1.339(7) .
N11 Co3 2.088(5) 1_545
N12 C58 1.331(7) .
N12 C60 1.365(7) .
N12 C50 1.430(7) .
C1 C6 1.372(12) .
C1 C2 1.389(9) .
C1 C7 1.487(10) .
C2 C3 1.383(8) .
C3 C4 1.348(10) .
C3 C9 1.490(9) .
C4 C5 1.348(11) .
C5 C6 1.375(12) .
C7 C8 1.515(9) .
C9 C10 1.502(9) .
C11 C16 1.354(11) .
C11 C12 1.367(8) .
C11 C17 1.504(10) .
C12 C13 1.391(9) .
C13 C14 1.360(11) .
C13 C19 1.505(9) .
C14 C15 1.405(11) .
C15 C16 1.382(11) .
C17 C18 1.459(10) .
C19 C20 1.508(9) .
C21 C22 1.370(9) .
C21 C26 1.384(9) .
C21 C27 1.486(9) .
C22 C23 1.396(8) .
C23 C24 1.357(9) .
C23 C29 1.510(9) .
C24 C25 1.377(10) .
C25 C26 1.376(10) .
C27 C28 1.538(9) .
C29 C30 1.512(8) .
C31 C36 1.374(8) .
C31 C32 1.379(7) .
C32 C33 1.375(7) .
C33 C34 1.367(8) .
C34 C35 1.373(7) .
C35 C36 1.382(7) .
C38 C39 1.356(9) .
C41 C42 1.351(8) .
C44 C45 1.347(9) .
C46 C51 1.382(8) .
C46 C47 1.394(8) .
C47 C48 1.384(7) .
C48 C49 1.387(7) .
C49 C50 1.372(7) .
C50 C51 1.386(7) .
C53 C54 1.346(9) .
C56 C57 1.374(8) .
C59 C60 1.349(10) .
