#------------------------------------------------------------------------------
#$Date: 2015-07-05 10:34:46 +0300 (Sun, 05 Jul 2015) $
#$Revision: 140059 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/32/4513265.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_4513265
loop_
_publ_author_name
'Zhang, Lin'
'Liu, Lu'
'Huang, Chao'
'Han, Xiao'
'Guo, Li’an'
'Xu, Hong'
'Hou, Hongwei'
'Fan, Yaoting'
_publ_section_title
;
 Polynuclear Ni(II)/Co(II)/Mn(II) Complexes Based on
 Terphenyl--Tetracarboxylic Acid Ligand: Crystal Structures and Research
 of Magnetic Properties
;
_journal_issue                   7
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3426
_journal_paper_doi               10.1021/acs.cgd.5b00504
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         'C54 H40 Co4 N2 O22'
_chemical_formula_sum            'C54 H40 Co4 N2 O22'
_chemical_formula_weight         1304.63
_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                109.44(3)
_cell_angle_beta                 93.93(3)
_cell_angle_gamma                103.48(3)
_cell_formula_units_Z            2
_cell_length_a                   9.4950(19)
_cell_length_b                   15.284(3)
_cell_length_c                   19.639(4)
_cell_measurement_reflns_used    6781
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.7731
_cell_measurement_theta_min      2.1833
_cell_volume                     2580.1(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0729
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8788
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    1.344
_exptl_absorpt_correction_T_max  0.8238
_exptl_absorpt_correction_T_min  0.7748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.316
_refine_diff_density_min         -1.070
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     712
_refine_ls_number_reflns         8788
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.968
_refine_ls_R_factor_all          0.1114
_refine_ls_R_factor_gt           0.0868
_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)+(0.0917P)²+14.4929P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1982
_refine_ls_wR_factor_ref         0.2183
_reflns_number_gt                6561
_reflns_number_total             8788
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5b00504_si_002.cif
_cod_data_source_block           complex_2
_cod_depositor_comments
'Adding full bibliography for 4513264--4513266.cif.'
_cod_original_cell_volume        2580.1(9)
_cod_database_code               4513265
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 0.80486(10) 0.35506(6) 0.22072(5) 0.0335(3) Uani 1 1 d .
Co2 Co 0.90985(14) 0.59745(7) 0.26961(6) 0.0536(3) Uani 1 1 d .
Co3 Co 1.01997(11) 0.89315(7) 0.24283(6) 0.0437(3) Uani 1 1 d .
Co4 Co 1.15291(9) 1.13758(6) 0.29258(5) 0.0322(3) Uani 1 1 d .
O1 O 0.8636(6) 0.4071(4) 0.1398(3) 0.0460(13) Uani 1 1 d .
O2 O 1.0167(6) 0.5561(3) 0.1874(3) 0.0496(14) Uani 1 1 d .
O3 O 0.9668(9) 0.1713(4) -0.0837(5) 0.107(3) Uani 1 1 d .
O4 O 1.0884(6) 0.2257(3) -0.1596(3) 0.0477(13) Uani 1 1 d .
O5 O 1.9834(5) 1.0155(3) 0.2133(3) 0.0343(11) Uani 1 1 d .
O6 O 1.9112(5) 1.1432(3) 0.2740(3) 0.0422(12) Uani 1 1 d .
O7 O 1.2315(5) 0.9303(3) 0.2422(3) 0.0428(13) Uani 1 1 d .
O8 O 1.3313(5) 1.0874(3) 0.2640(3) 0.0440(12) Uani 1 1 d .
O9 O 0.6152(6) 0.3968(4) 0.2419(3) 0.0481(13) Uani 1 1 d .
O10 O 0.7461(6) 0.5389(5) 0.3121(4) 0.0719(19) Uani 1 1 d .
O11 O 0.0497(5) 0.3457(3) 0.2304(3) 0.0481(13) Uani 1 1 d .
O12 O -0.0199(5) 0.4685(4) 0.2982(3) 0.0459(13) Uani 1 1 d .
O13 O 0.9433(6) 1.2127(4) 0.7048(3) 0.0598(16) Uani 1 1 d .
O14 O 0.9962(7) 1.2999(4) 0.6356(3) 0.0609(16) Uani 1 1 d .
O15 O 0.9240(6) 0.9459(3) 0.3265(3) 0.0439(12) Uani 1 1 d .
O16 O 1.0813(6) 1.0944(3) 0.3762(3) 0.0451(13) Uani 1 1 d .
O17 O 0.7768(6) 0.2903(4) 0.3029(3) 0.0483(13) Uani 1 1 d .
O18 O 0.7692(8) 0.6499(5) 0.2173(4) 0.0741(19) Uani 1 1 d .
O19 O 1.1850(6) 1.1998(4) 0.2099(3) 0.0437(12) Uani 1 1 d .
N1 N 0.6945(6) 0.2214(4) 0.1411(3) 0.0361(13) Uani 1 1 d .
N2 N 1.2811(6) 1.2718(4) 0.3701(3) 0.0344(13) Uani 1 1 d .
C1 C 0.9713(9) 0.4737(5) 0.1387(4) 0.0439(18) Uani 1 1 d .
C2 C 1.0508(8) 0.4510(5) 0.0727(4) 0.0396(17) Uani 1 1 d .
C3 C 1.0137(9) 0.3576(5) 0.0203(4) 0.048(2) Uani 1 1 d .
H3 H 0.9389 0.3093 0.0247 0.058 Uiso 1 1 calc R
C4 C 1.0909(8) 0.3375(5) -0.0394(4) 0.0393(17) Uani 1 1 d .
C5 C 1.0444(8) 0.2380(6) -0.0957(4) 0.0479(19) Uani 1 1 d .
C6 C 1.2053(8) 0.4109(5) -0.0439(4) 0.0432(18) Uani 1 1 d .
H6 H 1.2568 0.3969 -0.0830 0.052 Uiso 1 1 calc R
C7 C 1.2457(8) 0.5059(5) 0.0089(4) 0.0415(17) Uani 1 1 d .
C8 C 1.1664(8) 0.5229(5) 0.0664(4) 0.0402(17) Uani 1 1 d .
H8 H 1.1908 0.5843 0.1022 0.048 Uiso 1 1 calc R
C9 C 1.3665(8) 0.5852(5) 0.0028(4) 0.0357(16) Uani 1 1 d .
C10 C 1.4421(9) 0.5717(5) -0.0572(4) 0.0457(19) Uani 1 1 d .
H10 H 1.4177 0.5120 -0.0950 0.055 Uiso 1 1 calc R
C11 C 1.5517(9) 0.6458(5) -0.0604(4) 0.049(2) Uani 1 1 d .
H11 H 1.6021 0.6349 -0.1000 0.059 Uiso 1 1 calc R
C12 C 1.5899(8) 0.7376(5) -0.0057(4) 0.0401(17) Uani 1 1 d .
H12 H 1.6652 0.7868 -0.0087 0.048 Uiso 1 1 calc R
C13 C 1.5148(7) 0.7540(5) 0.0527(4) 0.0346(16) Uani 1 1 d .
C14 C 1.4025(7) 0.6782(5) 0.0576(4) 0.0380(17) Uani 1 1 d .
H14 H 1.3520 0.6896 0.0972 0.046 Uiso 1 1 calc R
C15 C 1.5459(7) 0.8516(5) 0.1138(4) 0.0353(16) Uani 1 1 d .
C16 C 1.6929(7) 0.9106(5) 0.1414(4) 0.0330(15) Uani 1 1 d .
H16 H 1.7702 0.8895 0.1212 0.040 Uiso 1 1 calc R
C17 C 1.7218(6) 0.9987(4) 0.1980(4) 0.0282(14) Uani 1 1 d .
C18 C 1.8789(7) 1.0573(4) 0.2308(4) 0.0333(15) Uani 1 1 d .
C19 C 1.6077(7) 1.0326(4) 0.2308(4) 0.0298(14) Uani 1 1 d .
H19A H 1.6277 1.0927 0.2680 0.036 Uiso 1 1 calc R
C20 C 1.4608(7) 0.9726(4) 0.2056(4) 0.0310(14) Uani 1 1 d .
C21 C 1.4350(7) 0.8839(5) 0.1479(4) 0.0370(16) Uani 1 1 d .
H21 H 1.3391 0.8450 0.1319 0.044 Uiso 1 1 calc R
C22 C 1.3313(7) 1.0000(4) 0.2397(3) 0.0311(14) Uani 1 1 d .
C23 C 0.6252(8) 0.4790(6) 0.2844(4) 0.0479(19) Uani 1 1 d .
C24 C 0.4961(7) 0.5121(5) 0.3101(4) 0.0415(18) Uani 1 1 d .
C25 C 0.3513(8) 0.4526(5) 0.2814(4) 0.0402(17) Uani 1 1 d .
H25 H 0.3339 0.3913 0.2461 0.048 Uiso 1 1 calc R
C26 C 0.2390(7) 0.4875(5) 0.3066(4) 0.0367(16) Uani 1 1 d .
C27 C 0.0815(7) 0.4294(5) 0.2771(4) 0.0349(16) Uani 1 1 d .
C28 C 0.2643(8) 0.5785(5) 0.3635(4) 0.0361(16) Uani 1 1 d .
H28 H 0.1853 0.5995 0.3815 0.043 Uiso 1 1 calc R
C29 C 0.4075(8) 0.6369(5) 0.3927(4) 0.0375(16) Uani 1 1 d .
C30 C 0.5217(8) 0.6020(5) 0.3649(4) 0.0398(17) Uani 1 1 d .
H30 H 0.6178 0.6397 0.3832 0.048 Uiso 1 1 calc R
C31 C 0.4351(8) 0.7317(5) 0.4515(4) 0.0374(16) Uani 1 1 d .
C32 C 0.3417(9) 0.7505(5) 0.5039(4) 0.0444(18) Uani 1 1 d .
H32 H 0.2591 0.7026 0.5022 0.053 Uiso 1 1 calc R
C33 C 0.3732(9) 0.8407(6) 0.5580(4) 0.0497(19) Uani 1 1 d .
H33 H 0.3118 0.8521 0.5930 0.060 Uiso 1 1 calc R
C34 C 0.4949(9) 0.9157(5) 0.5619(4) 0.0425(18) Uani 1 1 d .
H34 H 0.5121 0.9764 0.5981 0.051 Uiso 1 1 calc R
C35 C 0.5909(8) 0.8979(5) 0.5103(4) 0.0418(17) Uani 1 1 d .
C36 C 0.5567(8) 0.8061(5) 0.4564(4) 0.0409(17) Uani 1 1 d .
H36 H 0.6187 0.7940 0.4218 0.049 Uiso 1 1 calc R
C37 C 0.7197(8) 0.9791(5) 0.5110(4) 0.0392(17) Uani 1 1 d .
C38 C 0.7747(8) 1.0584(5) 0.5723(4) 0.0434(18) Uani 1 1 d .
H38 H 0.7342 1.0628 0.6147 0.052 Uiso 1 1 calc R
C39 C 0.8927(9) 1.1345(5) 0.5726(4) 0.0481(19) Uani 1 1 d .
C40 C 0.9464(9) 1.2220(6) 0.6422(5) 0.053(2) Uani 1 1 d .
C41 C 0.9574(8) 1.1273(5) 0.5085(4) 0.0447(18) Uani 1 1 d .
H41 H 1.0342 1.1774 0.5079 0.054 Uiso 1 1 calc R
C42 C 0.9034(8) 1.0431(4) 0.4460(4) 0.0348(15) Uani 1 1 d .
C43 C 0.7857(8) 0.9706(5) 0.4478(4) 0.0433(18) Uani 1 1 d .
H43 H 0.7496 0.9152 0.4063 0.052 Uiso 1 1 calc R
C44 C 0.9773(7) 1.0287(5) 0.3789(4) 0.0343(15) Uani 1 1 d .
C45 C 0.7620(7) 0.1745(5) 0.0899(4) 0.0428(19) Uani 1 1 d .
H45 H 0.8613 0.2009 0.0912 0.051 Uiso 1 1 calc R
C46 C 0.6901(8) 0.0873(5) 0.0340(4) 0.049(2) Uani 1 1 d .
H46 H 0.7416 0.0567 -0.0008 0.059 Uiso 1 1 calc R
C47 C 0.5422(7) 0.0461(4) 0.0305(4) 0.0316(15) Uani 1 1 d .
C48 C 0.4730(8) 0.0952(5) 0.0848(4) 0.0443(18) Uani 1 1 d .
H48 H 0.3738 0.0701 0.0848 0.053 Uiso 1 1 calc R
C49 C 0.5510(8) 0.1817(5) 0.1393(4) 0.0408(17) Uani 1 1 d .
H49 H 0.5028 0.2131 0.1755 0.049 Uiso 1 1 calc R
C50 C 1.2262(8) 1.3294(6) 0.4215(5) 0.060(3) Uani 1 1 d .
H50 H 1.1271 1.3087 0.4239 0.072 Uiso 1 1 calc R
C51 C 1.3061(9) 1.4182(6) 0.4720(5) 0.057(2) Uani 1 1 d .
H51 H 1.2595 1.4556 0.5056 0.068 Uiso 1 1 calc R
C52 C 1.4550(7) 1.4515(4) 0.4727(3) 0.0296(14) Uani 1 1 d .
C53 C 1.5147(7) 1.3925(5) 0.4211(4) 0.0389(17) Uani 1 1 d .
H53 H 1.6145 1.4106 0.4193 0.047 Uiso 1 1 calc R
C54 C 1.4257(7) 1.3046(5) 0.3711(4) 0.0407(17) Uani 1 1 d .
H54 H 1.4695 1.2665 0.3363 0.049 Uiso 1 1 calc 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 O9 102.1(2) . .
O1 Co1 N1 89.8(2) . .
O9 Co1 N1 94.2(2) . .
O1 Co1 O12 90.1(2) . 1_655
O9 Co1 O12 105.6(2) . 1_655
N1 Co1 O12 159.7(2) . 1_655
O1 Co1 O17 169.7(2) . .
O9 Co1 O17 88.1(2) . .
N1 Co1 O17 89.0(2) . .
O12 Co1 O17 87.5(2) 1_655 .
O1 Co1 O11 83.0(2) . 1_655
O9 Co1 O11 162.8(2) . 1_655
N1 Co1 O11 102.31(19) . 1_655
O12 Co1 O11 57.60(19) 1_655 1_655
O17 Co1 O11 87.3(2) . 1_655
O2 Co2 O10 138.2(2) . .
O2 Co2 O14 123.2(3) . 2_776
O10 Co2 O14 93.2(3) . 2_776
O2 Co2 O18 96.3(3) . .
O10 Co2 O18 90.7(3) . .
O14 Co2 O18 107.7(3) 2_776 .
O7 Co3 O15 124.6(2) . .
O7 Co3 O4 113.7(2) . 2_765
O15 Co3 O4 120.2(2) . 2_765
O7 Co3 O5 93.46(19) . 1_455
O15 Co3 O5 83.84(19) . 1_455
O4 Co3 O5 105.8(2) 2_765 1_455
O7 Co3 O13 88.2(2) . 2_776
O15 Co3 O13 86.2(2) . 2_776
O4 Co3 O13 83.5(2) 2_765 2_776
O5 Co3 O13 168.91(19) 1_455 2_776
O8 Co4 O16 108.6(2) . .
O8 Co4 N2 94.2(2) . .
O16 Co4 N2 90.3(2) . .
O8 Co4 O19 85.5(2) . .
O16 Co4 O19 165.9(2) . .
N2 Co4 O19 87.9(2) . .
O8 Co4 O5 97.62(17) . 1_455
O16 Co4 O5 89.83(19) . 1_455
N2 Co4 O5 167.52(19) . 1_455
O19 Co4 O5 88.92(19) . 1_455
O8 Co4 O6 154.59(19) . 1_455
O16 Co4 O6 81.8(2) . 1_455
N2 Co4 O6 109.20(19) . 1_455
O19 Co4 O6 85.50(19) . 1_455
O5 Co4 O6 58.48(16) 1_455 1_455
C1 O1 Co1 132.0(5) . .
C1 O2 Co2 121.1(5) . .
C5 O4 Co3 117.1(5) . 2_765
C18 O5 Co4 93.1(4) . 1_655
C18 O5 Co3 125.8(4) . 1_655
Co4 O5 Co3 101.46(19) 1_655 1_655
C18 O6 Co4 88.6(4) . 1_655
C22 O7 Co3 140.1(5) . .
C22 O8 Co4 125.5(4) . .
C23 O9 Co1 119.1(5) . .
C23 O10 Co2 132.9(7) . .
C27 O11 Co1 86.6(4) . 1_455
C27 O12 Co1 95.7(4) . 1_455
C40 O13 Co3 138.2(6) . 2_776
C40 O14 Co2 111.9(6) . 2_776
C44 O15 Co3 125.1(5) . .
C44 O16 Co4 133.7(5) . .
C45 N1 C49 118.1(6) . .
C45 N1 Co1 121.2(4) . .
C49 N1 Co1 120.7(5) . .
C50 N2 C54 114.7(6) . .
C50 N2 Co4 123.2(5) . .
C54 N2 Co4 122.1(4) . .
O2 C1 O1 125.2(7) . .
O2 C1 C2 117.9(6) . .
O1 C1 C2 117.0(6) . .
C8 C2 C3 119.9(7) . .
C8 C2 C1 119.8(6) . .
C3 C2 C1 120.2(7) . .
C2 C3 C4 119.3(7) . .
C2 C3 H3 120.3 . .
C4 C3 H3 120.3 . .
C6 C4 C3 119.2(6) . .
C6 C4 C5 123.0(7) . .
C3 C4 C5 117.8(6) . .
O3 C5 O4 121.1(7) . .
O3 C5 C4 121.4(8) . .
O4 C5 C4 117.5(7) . .
C4 C6 C7 122.5(7) . .
C4 C6 H6 118.7 . .
C7 C6 H6 118.7 . .
C8 C7 C6 116.5(7) . .
C8 C7 C9 121.2(6) . .
C6 C7 C9 122.3(7) . .
C7 C8 C2 122.5(6) . .
C7 C8 H8 118.8 . .
C2 C8 H8 118.8 . .
C10 C9 C14 118.0(6) . .
C10 C9 C7 122.4(6) . .
C14 C9 C7 119.6(6) . .
C11 C10 C9 120.4(7) . .
C11 C10 H10 119.8 . .
C9 C10 H10 119.8 . .
C10 C11 C12 121.9(7) . .
C10 C11 H11 119.1 . .
C12 C11 H11 119.1 . .
C13 C12 C11 119.1(7) . .
C13 C12 H12 120.4 . .
C11 C12 H12 120.4 . .
C12 C13 C14 120.0(6) . .
C12 C13 C15 123.0(6) . .
C14 C13 C15 117.1(6) . .
C13 C14 C9 120.6(6) . .
C13 C14 H14 119.7 . .
C9 C14 H14 119.7 . .
C21 C15 C16 117.5(6) . .
C21 C15 C13 121.7(6) . .
C16 C15 C13 120.7(6) . .
C17 C16 C15 120.8(6) . .
C17 C16 H16 119.6 . .
C15 C16 H16 119.6 . .
C16 C17 C19 121.3(6) . .
C16 C17 C18 120.3(6) . .
C19 C17 C18 118.1(6) . .
O6 C18 O5 119.4(6) . .
O6 C18 C17 122.6(6) . .
O5 C18 C17 118.0(5) . .
C17 C19 C20 118.4(6) . .
C17 C19 H19A 120.8 . .
C20 C19 H19A 120.8 . .
C21 C20 C19 118.9(6) . .
C21 C20 C22 118.4(6) . .
C19 C20 C22 122.6(6) . .
C20 C21 C15 123.0(6) . .
C20 C21 H21 118.5 . .
C15 C21 H21 118.5 . .
O8 C22 O7 125.4(6) . .
O8 C22 C20 119.4(6) . .
O7 C22 C20 115.2(5) . .
O9 C23 O10 121.7(7) . .
O9 C23 C24 123.1(7) . .
O10 C23 C24 115.1(7) . .
C30 C24 C25 120.7(7) . .
C30 C24 C23 118.1(6) . .
C25 C24 C23 121.2(6) . .
C26 C25 C24 118.1(7) . .
C26 C25 H25 120.9 . .
C24 C25 H25 120.9 . .
C25 C26 C28 121.5(6) . .
C25 C26 C27 121.1(6) . .
C28 C26 C27 117.4(6) . .
O11 C27 O12 119.8(6) . .
O11 C27 C26 121.5(6) . .
O12 C27 C26 118.7(6) . .
C29 C28 C26 120.5(7) . .
C29 C28 H28 119.8 . .
C26 C28 H28 119.8 . .
C30 C29 C28 117.7(6) . .
C30 C29 C31 121.3(6) . .
C28 C29 C31 120.9(7) . .
C29 C30 C24 121.5(6) . .
C29 C30 H30 119.3 . .
C24 C30 H30 119.3 . .
C36 C31 C32 117.8(7) . .
C36 C31 C29 120.1(7) . .
C32 C31 C29 122.1(7) . .
C33 C32 C31 119.6(7) . .
C33 C32 H32 120.2 . .
C31 C32 H32 120.2 . .
C32 C33 C34 122.1(8) . .
C32 C33 H33 118.9 . .
C34 C33 H33 118.9 . .
C33 C34 C35 119.1(7) . .
C33 C34 H34 120.5 . .
C35 C34 H34 120.5 . .
C36 C35 C34 117.5(7) . .
C36 C35 C37 122.1(7) . .
C34 C35 C37 120.2(6) . .
C35 C36 C31 123.8(7) . .
C35 C36 H36 118.1 . .
C31 C36 H36 118.1 . .
C38 C37 C43 119.4(7) . .
C38 C37 C35 120.9(7) . .
C43 C37 C35 119.6(6) . .
C37 C38 C39 120.9(7) . .
C37 C38 H38 119.6 . .
C39 C38 H38 119.6 . .
C38 C39 C41 119.9(7) . .
C38 C39 C40 118.2(7) . .
C41 C39 C40 122.0(7) . .
O14 C40 O13 122.7(8) . .
O14 C40 C39 117.0(8) . .
O13 C40 C39 120.3(8) . .
C42 C41 C39 118.9(7) . .
C42 C41 H41 120.6 . .
C39 C41 H41 120.6 . .
C43 C42 C41 119.4(7) . .
C43 C42 C44 119.9(6) . .
C41 C42 C44 120.7(6) . .
C42 C43 C37 121.5(7) . .
C42 C43 H43 119.2 . .
C37 C43 H43 119.2 . .
O16 C44 O15 124.5(7) . .
O16 C44 C42 120.3(6) . .
O15 C44 C42 115.2(6) . .
N1 C45 C46 122.7(6) . .
N1 C45 H45 118.7 . .
C46 C45 H45 118.7 . .
C47 C46 C45 120.1(7) . .
C47 C46 H46 119.9 . .
C45 C46 H46 119.9 . .
C48 C47 C46 116.8(6) . .
C48 C47 C47 121.0(7) . 2_655
C46 C47 C47 122.2(7) . 2_655
C47 C48 C49 120.4(6) . .
C47 C48 H48 119.8 . .
C49 C48 H48 119.8 . .
N1 C49 C48 121.9(6) . .
N1 C49 H49 119.0 . .
C48 C49 H49 119.0 . .
N2 C50 C51 124.6(7) . .
N2 C50 H50 117.7 . .
C51 C50 H50 117.7 . .
C52 C51 C50 120.4(7) . .
C52 C51 H51 119.8 . .
C50 C51 H51 119.8 . .
C53 C52 C51 116.1(6) . .
C53 C52 C52 122.6(7) . 2_886
C51 C52 C52 121.4(7) . 2_886
C52 C53 C54 120.1(6) . .
C52 C53 H53 120.0 . .
C54 C53 H53 120.0 . .
N2 C54 C53 124.2(6) . .
N2 C54 H54 117.9 . .
C53 C54 H54 117.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.056(5) .
Co1 O9 2.070(5) .
Co1 N1 2.089(6) .
Co1 O12 2.154(5) 1_655
Co1 O17 2.158(5) .
Co1 O11 2.361(5) 1_655
Co2 O2 1.970(5) .
Co2 O10 1.985(6) .
Co2 O14 1.975(6) 2_776
Co2 O18 2.083(7) .
Co3 O7 1.958(5) .
Co3 O15 1.962(5) .
Co3 O4 1.988(5) 2_765
Co3 O5 2.225(5) 1_455
Co3 O13 2.262(7) 2_776
Co4 O8 2.055(5) .
Co4 O16 2.063(6) .
Co4 N2 2.124(5) .
Co4 O19 2.143(5) .
Co4 O5 2.195(5) 1_455
Co4 O6 2.325(5) 1_455
O1 C1 1.271(8) .
O2 C1 1.255(8) .
O3 C5 1.213(10) .
O4 C5 1.317(10) .
O4 Co3 1.988(5) 2_765
O5 C18 1.307(8) .
O5 Co4 2.195(5) 1_655
O5 Co3 2.225(5) 1_655
O6 C18 1.254(8) .
O6 Co4 2.325(5) 1_655
O7 C22 1.268(8) .
O8 C22 1.260(8) .
O9 C23 1.233(9) .
O10 C23 1.242(9) .
O11 C27 1.254(8) .
O11 Co1 2.361(5) 1_455
O12 C27 1.270(8) .
O12 Co1 2.154(5) 1_455
O13 C40 1.285(10) .
O13 Co3 2.262(7) 2_776
O14 C40 1.229(10) .
O14 Co2 1.975(6) 2_776
O15 C44 1.295(8) .
O16 C44 1.252(8) .
N1 C45 1.327(9) .
N1 C49 1.349(9) .
N2 C50 1.327(9) .
N2 C54 1.344(9) .
C1 C2 1.526(10) .
C2 C8 1.405(10) .
C2 C3 1.400(9) .
C3 C4 1.409(11) .
C3 H3 0.9300 .
C4 C6 1.399(10) .
C4 C5 1.494(10) .
C6 C7 1.419(10) .
C6 H6 0.9300 .
C7 C8 1.387(10) .
C7 C9 1.505(10) .
C8 H8 0.9300 .
C9 C10 1.403(10) .
C9 C14 1.414(9) .
C10 C11 1.370(11) .
C10 H10 0.9300 .
C11 C12 1.400(10) .
C11 H11 0.9300 .
C12 C13 1.374(10) .
C12 H12 0.9300 .
C13 C14 1.414(9) .
C13 C15 1.518(9) .
C14 H14 0.9300 .
C15 C21 1.387(9) .
C15 C16 1.428(9) .
C16 C17 1.383(9) .
C16 H16 0.9300 .
C17 C19 1.413(9) .
C17 C18 1.518(8) .
C19 C20 1.428(9) .
C19 H19A 0.9300 .
C20 C21 1.402(9) .
C20 C22 1.517(9) .
C21 H21 0.9300 .
C23 C24 1.489(10) .
C24 C30 1.389(10) .
C24 C25 1.416(10) .
C25 C26 1.353(10) .
C25 H25 0.9300 .
C26 C28 1.418(10) .
C26 C27 1.510(9) .
C28 C29 1.400(10) .
C28 H28 0.9300 .
C29 C30 1.384(10) .
C29 C31 1.473(10) .
C30 H30 0.9300 .
C31 C36 1.392(10) .
C31 C32 1.406(11) .
C32 C33 1.381(10) .
C32 H32 0.9300 .
C33 C34 1.402(11) .
C33 H33 0.9300 .
C34 C35 1.412(11) .
C34 H34 0.9300 .
C35 C36 1.394(10) .
C35 C37 1.521(10) .
C36 H36 0.9300 .
C37 C38 1.356(9) .
C37 C43 1.410(11) .
C38 C39 1.412(11) .
C38 H38 0.9300 .
C39 C41 1.421(11) .
C39 C40 1.513(11) .
C41 C42 1.406(9) .
C41 H41 0.9300 .
C42 C43 1.391(10) .
C42 C44 1.512(10) .
C43 H43 0.9300 .
C45 C46 1.395(10) .
C45 H45 0.9300 .
C46 C47 1.385(10) .
C46 H46 0.9300 .
C47 C48 1.388(10) .
C47 C47 1.509(12) 2_655
C48 C49 1.391(9) .
C48 H48 0.9300 .
C49 H49 0.9300 .
C50 C51 1.386(10) .
C50 H50 0.9300 .
C51 C52 1.384(10) .
C51 H51 0.9300 .
C52 C53 1.367(9) .
C52 C52 1.518(12) 2_886
C53 C54 1.401(9) .
C53 H53 0.9300 .
C54 H54 0.9300 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O9 Co1 O1 C1 112.2(7) . .
N1 Co1 O1 C1 -153.5(7) . .
O12 Co1 O1 C1 6.2(7) 1_655 .
O17 Co1 O1 C1 -70.3(14) . .
O11 Co1 O1 C1 -51.1(7) 1_655 .
O10 Co2 O2 C1 10.4(8) . .
O14 Co2 O2 C1 156.4(6) 2_776 .
O18 Co2 O2 C1 -87.6(6) . .
O15 Co3 O7 C22 -73.8(8) . .
O4 Co3 O7 C22 120.1(7) 2_765 .
O5 Co3 O7 C22 11.1(7) 1_455 .
O13 Co3 O7 C22 -157.9(7) 2_776 .
O16 Co4 O8 C22 61.1(6) . .
N2 Co4 O8 C22 152.8(6) . .
O19 Co4 O8 C22 -119.6(6) . .
O5 Co4 O8 C22 -31.3(6) 1_455 .
O6 Co4 O8 C22 -50.0(8) 1_455 .
O1 Co1 O9 C23 -84.0(6) . .
N1 Co1 O9 C23 -174.7(6) . .
O12 Co1 O9 C23 9.5(7) 1_655 .
O17 Co1 O9 C23 96.4(6) . .
O11 Co1 O9 C23 21.9(11) 1_655 .
O2 Co2 O10 C23 -42.3(10) . .
O14 Co2 O10 C23 165.7(8) 2_776 .
O18 Co2 O10 C23 57.9(8) . .
O7 Co3 O15 C44 23.8(6) . .
O4 Co3 O15 C44 -170.9(5) 2_765 .
O5 Co3 O15 C44 -66.2(5) 1_455 .
O13 Co3 O15 C44 108.9(5) 2_776 .
O8 Co4 O16 C44 -101.9(6) . .
N2 Co4 O16 C44 163.6(6) . .
O19 Co4 O16 C44 81.0(10) . .
O5 Co4 O16 C44 -3.9(6) 1_455 .
O6 Co4 O16 C44 54.3(6) 1_455 .
O1 Co1 N1 C45 54.5(6) . .
O9 Co1 N1 C45 156.7(6) . .
O12 Co1 N1 C45 -35.2(10) 1_655 .
O17 Co1 N1 C45 -115.3(6) . .
O11 Co1 N1 C45 -28.3(6) 1_655 .
O1 Co1 N1 C49 -123.6(6) . .
O9 Co1 N1 C49 -21.4(6) . .
O12 Co1 N1 C49 146.7(6) 1_655 .
O17 Co1 N1 C49 66.7(6) . .
O11 Co1 N1 C49 153.6(6) 1_655 .
O8 Co4 N2 C50 -162.7(7) . .
O16 Co4 N2 C50 -54.1(7) . .
O19 Co4 N2 C50 111.9(7) . .
O5 Co4 N2 C50 36.4(14) 1_455 .
O6 Co4 N2 C50 27.4(7) 1_455 .
O8 Co4 N2 C54 16.7(6) . .
O16 Co4 N2 C54 125.4(6) . .
O19 Co4 N2 C54 -68.7(6) . .
O5 Co4 N2 C54 -144.2(9) 1_455 .
O6 Co4 N2 C54 -153.2(6) 1_455 .
Co2 O2 C1 O1 -6.4(11) . .
Co2 O2 C1 C2 173.6(5) . .
Co1 O1 C1 O2 -45.7(12) . .
Co1 O1 C1 C2 134.3(6) . .
O2 C1 C2 C8 -2.9(12) . .
O1 C1 C2 C8 177.1(7) . .
O2 C1 C2 C3 173.9(7) . .
O1 C1 C2 C3 -6.1(12) . .
C8 C2 C3 C4 -1.6(12) . .
C1 C2 C3 C4 -178.4(7) . .
C2 C3 C4 C6 1.5(12) . .
C2 C3 C4 C5 -177.7(7) . .
Co3 O4 C5 O3 17.1(12) 2_765 .
Co3 O4 C5 C4 -161.6(5) 2_765 .
C6 C4 C5 O3 164.9(9) . .
C3 C4 C5 O3 -16.0(13) . .
C6 C4 C5 O4 -16.5(12) . .
C3 C4 C5 O4 162.6(7) . .
C3 C4 C6 C7 -1.0(12) . .
C5 C4 C6 C7 178.1(8) . .
C4 C6 C7 C8 0.6(12) . .
C4 C6 C7 C9 -178.5(7) . .
C6 C7 C8 C2 -0.7(12) . .
C9 C7 C8 C2 178.4(7) . .
C3 C2 C8 C7 1.2(12) . .
C1 C2 C8 C7 178.0(7) . .
C8 C7 C9 C10 -175.8(8) . .
C6 C7 C9 C10 3.3(12) . .
C8 C7 C9 C14 1.6(11) . .
C6 C7 C9 C14 -179.4(7) . .
C14 C9 C10 C11 2.8(12) . .
C7 C9 C10 C11 -179.8(8) . .
C9 C10 C11 C12 -1.6(13) . .
C10 C11 C12 C13 -0.5(13) . .
C11 C12 C13 C14 1.3(11) . .
C11 C12 C13 C15 -178.6(7) . .
C12 C13 C14 C9 0.0(11) . .
C15 C13 C14 C9 179.8(6) . .
C10 C9 C14 C13 -2.0(11) . .
C7 C9 C14 C13 -179.4(7) . .
C12 C13 C15 C21 145.0(8) . .
C14 C13 C15 C21 -34.8(10) . .
C12 C13 C15 C16 -39.4(11) . .
C14 C13 C15 C16 140.8(7) . .
C21 C15 C16 C17 -3.0(10) . .
C13 C15 C16 C17 -178.8(6) . .
C15 C16 C17 C19 0.9(10) . .
C15 C16 C17 C18 175.4(6) . .
Co4 O6 C18 O5 -6.6(6) 1_655 .
Co4 O6 C18 C17 172.9(6) 1_655 .
Co4 O5 C18 O6 7.0(7) 1_655 .
Co3 O5 C18 O6 113.5(6) 1_655 .
Co4 O5 C18 C17 -172.5(5) 1_655 .
Co3 O5 C18 C17 -66.0(7) 1_655 .
C16 C17 C18 O6 168.9(7) . .
C19 C17 C18 O6 -16.5(10) . .
C16 C17 C18 O5 -11.6(10) . .
C19 C17 C18 O5 163.0(6) . .
C16 C17 C19 C20 1.6(10) . .
C18 C17 C19 C20 -173.0(6) . .
C17 C19 C20 C21 -1.9(10) . .
C17 C19 C20 C22 176.9(6) . .
C19 C20 C21 C15 -0.3(11) . .
C22 C20 C21 C15 -179.2(7) . .
C16 C15 C21 C20 2.7(11) . .
C13 C15 C21 C20 178.4(7) . .
Co4 O8 C22 O7 -14.7(10) . .
Co4 O8 C22 C20 166.8(5) . .
Co3 O7 C22 O8 29.4(12) . .
Co3 O7 C22 C20 -152.1(5) . .
C21 C20 C22 O8 -147.0(7) . .
C19 C20 C22 O8 34.2(10) . .
C21 C20 C22 O7 34.4(9) . .
C19 C20 C22 O7 -144.4(7) . .
Co1 O9 C23 O10 3.5(12) . .
Co1 O9 C23 C24 -172.5(6) . .
Co2 O10 C23 O9 60.1(13) . .
Co2 O10 C23 C24 -123.5(8) . .
O9 C23 C24 C30 172.0(8) . .
O10 C23 C24 C30 -4.2(12) . .
O9 C23 C24 C25 -5.9(13) . .
O10 C23 C24 C25 177.8(8) . .
C30 C24 C25 C26 2.7(12) . .
C23 C24 C25 C26 -179.4(7) . .
C24 C25 C26 C28 -3.9(11) . .
C24 C25 C26 C27 178.3(7) . .
Co1 O11 C27 O12 5.9(7) 1_455 .
Co1 O11 C27 C26 -171.0(6) 1_455 .
Co1 O12 C27 O11 -6.5(7) 1_455 .
Co1 O12 C27 C26 170.5(6) 1_455 .
C25 C26 C27 O11 2.7(11) . .
C28 C26 C27 O11 -175.1(7) . .
C25 C26 C27 O12 -174.2(7) . .
C28 C26 C27 O12 7.9(10) . .
C25 C26 C28 C29 3.1(11) . .
C27 C26 C28 C29 -179.0(6) . .
C26 C28 C29 C30 -0.9(10) . .
C26 C28 C29 C31 179.7(6) . .
C28 C29 C30 C24 -0.3(11) . .
C31 C29 C30 C24 179.1(7) . .
C25 C24 C30 C29 -0.6(12) . .
C23 C24 C30 C29 -178.5(7) . .
C30 C29 C31 C36 31.7(10) . .
C28 C29 C31 C36 -148.8(7) . .
C30 C29 C31 C32 -148.4(7) . .
C28 C29 C31 C32 31.0(10) . .
C36 C31 C32 C33 -0.3(11) . .
C29 C31 C32 C33 179.8(7) . .
C31 C32 C33 C34 1.3(12) . .
C32 C33 C34 C35 -1.9(12) . .
C33 C34 C35 C36 1.6(11) . .
C33 C34 C35 C37 177.2(7) . .
C34 C35 C36 C31 -0.8(11) . .
C37 C35 C36 C31 -176.2(7) . .
C32 C31 C36 C35 0.1(11) . .
C29 C31 C36 C35 180.0(7) . .
C36 C35 C37 C38 -162.6(7) . .
C34 C35 C37 C38 22.1(11) . .
C36 C35 C37 C43 15.6(11) . .
C34 C35 C37 C43 -159.8(7) . .
C43 C37 C38 C39 2.9(12) . .
C35 C37 C38 C39 -178.9(7) . .
C37 C38 C39 C41 -1.5(12) . .
C37 C38 C39 C40 178.5(7) . .
Co2 O14 C40 O13 6.9(11) 2_776 .
Co2 O14 C40 C39 -170.8(6) 2_776 .
Co3 O13 C40 O14 -140.5(7) 2_776 .
Co3 O13 C40 C39 37.1(12) 2_776 .
C38 C39 C40 O14 -148.4(8) . .
C41 C39 C40 O14 31.6(12) . .
C38 C39 C40 O13 33.8(12) . .
C41 C39 C40 O13 -146.2(8) . .
C38 C39 C41 C42 -1.0(12) . .
C40 C39 C41 C42 179.0(7) . .
C39 C41 C42 C43 1.9(11) . .
C39 C41 C42 C44 -174.7(7) . .
C41 C42 C43 C37 -0.5(11) . .
C44 C42 C43 C37 176.1(7) . .
C38 C37 C43 C42 -2.0(12) . .
C35 C37 C43 C42 179.9(7) . .
Co4 O16 C44 O15 31.6(10) . .
Co4 O16 C44 C42 -147.6(5) . .
Co3 O15 C44 O16 15.3(10) . .
Co3 O15 C44 C42 -165.4(4) . .
C43 C42 C44 O16 178.4(7) . .
C41 C42 C44 O16 -5.0(10) . .
C43 C42 C44 O15 -0.9(10) . .
C41 C42 C44 O15 175.7(6) . .
C49 N1 C45 C46 1.0(12) . .
Co1 N1 C45 C46 -177.1(6) . .
N1 C45 C46 C47 0.1(13) . .
C45 C46 C47 C48 -0.7(12) . .
C45 C46 C47 C47 177.5(8) . 2_655
C46 C47 C48 C49 0.3(12) . .
C47 C47 C48 C49 -177.9(8) 2_655 .
C45 N1 C49 C48 -1.4(12) . .
Co1 N1 C49 C48 176.7(6) . .
C47 C48 C49 N1 0.7(12) . .
C54 N2 C50 C51 1.8(14) . .
Co4 N2 C50 C51 -178.7(8) . .
N2 C50 C51 C52 -2.0(16) . .
C50 C51 C52 C53 0.5(13) . .
C50 C51 C52 C52 180.0(9) . 2_886
C51 C52 C53 C54 0.8(11) . .
C52 C52 C53 C54 -178.7(8) 2_886 .
C50 N2 C54 C53 -0.4(12) . .
Co4 N2 C54 C53 -179.9(6) . .
C52 C53 C54 N2 -0.9(12) . .
