#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/70/7207053.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_7207053
loop_
_publ_author_name
'Kan, Wei-Qiu'
'Ma, Jian-Fang'
'Liu, Bo'
'Yang, Jin'
_publ_section_title
;
 A series of coordination polymers based on
 5,5′-(ethane-1,2-diyl)-bis(oxy)diisophthalic acid and structurally
 related N-donor ligands: syntheses, structures and properties
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              286
_journal_paper_doi               10.1039/c1ce05877k
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C39 H31 Co2 N6 O10, 2.5(H2 O)'
_chemical_formula_sum            'C39 H36 Co2 N6 O12.5'
_chemical_formula_weight         906.60
_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                91.588(5)
_cell_angle_beta                 100.888(5)
_cell_angle_gamma                115.561(7)
_cell_formula_units_Z            2
_cell_length_a                   12.6861(8)
_cell_length_b                   13.3872(10)
_cell_length_c                   13.4602(8)
_cell_measurement_reflns_used    2322
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.2940
_cell_measurement_theta_min      2.9923
_cell_volume                     2009.7(3)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_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  0.0574
_diffrn_reflns_av_sigmaI/netI    0.2336
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13200
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    0.897
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98452
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             932
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.621
_refine_diff_density_min         -0.534
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.797
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         7336
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.810
_refine_ls_R_factor_all          0.1300
_refine_ls_R_factor_gt           0.0462
_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)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0613
_refine_ls_wR_factor_ref         0.0663
_reflns_number_gt                2995
_reflns_number_total             7336
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c1ce05877k.txt
_cod_data_source_block           compound-3
_cod_original_cell_volume        2009.7(2)
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_original_sg_symbol_H-M      p-1
_cod_original_formula_sum        'C39 H36 Co2 N6 O12.50'
_cod_database_code               7207053
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
Co2 Co 1.57937(7) 0.00961(6) 1.59650(5) 0.0340(2) Uani 1 1 d .
Co1 Co 1.75711(6) 0.54076(5) 1.06451(5) 0.0325(2) Uani 1 1 d .
O1 O 1.7339(3) 0.4180(3) 1.1533(2) 0.0403(10) Uani 1 1 d .
O2 O 1.8961(3) 0.5646(3) 1.2341(2) 0.0475(11) Uani 1 1 d .
O3 O 1.7027(3) 0.1119(2) 1.5186(2) 0.0401(10) Uani 1 1 d .
N1 N 1.7222(4) 0.6599(3) 1.1251(3) 0.0374(12) Uani 1 1 d .
N3 N 1.8978(4) 1.3117(3) 0.9893(3) 0.0390(12) Uani 1 1 d .
N4 N 2.0893(4) 1.3996(3) 0.9881(3) 0.0402(12) Uani 1 1 d .
N2 N 1.6434(4) 0.7761(4) 1.1383(4) 0.0438(12) Uani 1 1 d .
N5 N 1.6800(4) -0.0583(3) 1.6726(3) 0.0377(12) Uani 1 1 d .
C3 C 1.7792(4) 0.2407(4) 1.4042(3) 0.0324(13) Uani 1 1 d .
C26 C 1.7190(4) 1.1436(4) 0.9949(4) 0.0373(14) Uani 1 1 d .
C24 C 1.6228(5) 1.0337(5) 1.1167(4) 0.0476(16) Uani 1 1 d .
H24 H 1.5886 1.0282 1.1729 0.057 Uiso 1 1 calc R
C33 C 1.7967(5) -0.0234(5) 1.6960(4) 0.0522(17) Uani 1 1 d .
H33 H 1.8517 0.0457 1.6838 0.063 Uiso 1 1 calc R
C5 C 1.8479(4) 0.3946(4) 1.3056(3) 0.0300(13) Uani 1 1 d .
C21 C 1.7276(5) 0.7970(5) 1.2251(4) 0.0550(18) Uani 1 1 d .
H21 H 1.7489 0.8517 1.2793 0.066 Uiso 1 1 calc R
C4 C 1.7542(4) 0.3009(4) 1.3253(3) 0.0354(14) Uani 1 1 d .
H4 H 1.6764 0.2778 1.2877 0.042 Uiso 1 1 calc R
N6 N 1.8282(5) -0.1003(4) 1.7404(3) 0.0604(15) Uani 1 1 d .
C8 C 1.8943(5) 0.2746(4) 1.4553(3) 0.0408(15) Uani 1 1 d .
H8 H 1.9102 0.2352 1.5071 0.049 Uiso 1 1 calc R
C31 C 2.0769(5) 1.4007(5) 1.0867(4) 0.0561(17) Uani 1 1 d .
H31 H 2.1392 1.4330 1.1442 0.067 Uiso 1 1 calc R
C23 C 1.6252(4) 0.9422(5) 1.0729(4) 0.0410(15) Uani 1 1 d .
C1 C 1.8247(5) 0.4641(5) 1.2267(4) 0.0363(14) Uani 1 1 d .
C19 C 1.6438(5) 0.6940(4) 1.0807(4) 0.0412(15) Uani 1 1 d .
H19 H 1.5944 0.6641 1.0162 0.049 Uiso 1 1 calc R
C7 C 1.9896(4) 0.3665(4) 1.4325(3) 0.0375(15) Uani 1 1 d .
C29 C 1.7695(4) 1.2535(4) 0.9525(4) 0.0472(16) Uani 1 1 d .
H29A H 1.7503 1.2405 0.8787 0.057 Uiso 1 1 calc R
H29B H 1.7332 1.2992 0.9728 0.057 Uiso 1 1 calc R
C30 C 1.9797(5) 1.3445(4) 0.9333(4) 0.0422(16) Uani 1 1 d .
H30 H 1.9613 1.3299 0.8626 0.051 Uiso 1 1 calc R
C27 C 1.7208(5) 1.0516(5) 0.9507(4) 0.0535(17) Uani 1 1 d .
H27 H 1.7545 1.0572 0.8942 0.064 Uiso 1 1 calc R
C34 C 1.6319(5) -0.1634(4) 1.7024(4) 0.0564(18) Uani 1 1 d .
H34 H 1.5506 -0.2093 1.6954 0.068 Uiso 1 1 calc R
C28 C 1.6737(5) 0.9509(4) 0.9881(4) 0.0576(17) Uani 1 1 d .
H28 H 1.6745 0.8887 0.9564 0.069 Uiso 1 1 calc R
C6 C 1.9645(5) 0.4285(4) 1.3584(3) 0.0384(15) Uani 1 1 d .
H6 H 2.0261 0.4926 1.3447 0.046 Uiso 1 1 calc R
C25 C 1.6705(4) 1.1346(4) 1.0788(3) 0.0487(16) Uani 1 1 d .
H25 H 1.6697 1.1969 1.1104 0.058 Uiso 1 1 calc R
C32 C 1.9585(5) 1.3468(5) 1.0867(4) 0.0531(17) Uani 1 1 d .
H32 H 1.9253 1.3360 1.1438 0.064 Uiso 1 1 calc R
C20 C 1.7753(5) 0.7246(5) 1.2194(4) 0.0441(15) Uani 1 1 d .
H20 H 1.8332 0.7191 1.2697 0.053 Uiso 1 1 calc R
C37 C 1.9789(5) -0.0389(6) 1.9001(4) 0.0549(18) Uani 1 1 d .
C22 C 1.5645(5) 0.8291(4) 1.1105(4) 0.0564(17) Uani 1 1 d .
H22A H 1.5344 0.8387 1.1693 0.068 Uiso 1 1 calc R
H22B H 1.4963 0.7798 1.0574 0.068 Uiso 1 1 calc R
C2 C 1.6775(5) 0.1446(4) 1.4331(4) 0.0342(14) Uani 1 1 d .
C39 C 1.9663(5) -0.0724(6) 2.0679(5) 0.073(2) Uani 1 1 d .
H39 H 1.9428 -0.1224 2.1152 0.088 Uiso 1 1 calc R
C38 C 1.9447(5) -0.1131(5) 1.9677(5) 0.072(2) Uani 1 1 d .
H38 H 1.9076 -0.1895 1.9469 0.087 Uiso 1 1 calc R
C35 C 1.7216(6) -0.1895(5) 1.7438(4) 0.070(2) Uani 1 1 d .
H35 H 1.7126 -0.2557 1.7697 0.084 Uiso 1 1 calc R
C36 C 1.9509(5) -0.0830(5) 1.7893(4) 0.078(2) Uani 1 1 d .
H36A H 2.0086 -0.0303 1.7554 0.093 Uiso 1 1 calc R
H36B H 1.9561 -0.1531 1.7834 0.093 Uiso 1 1 calc R
O4 O 1.5764(3) 0.1037(3) 1.3729(2) 0.0392(10) Uani 1 1 d .
O6 O 2.3390(3) 0.4092(3) 1.5269(2) 0.0562(11) Uani 1 1 d .
O5 O 2.1020(3) 0.3897(3) 1.4885(3) 0.0547(12) Uani 1 1 d .
C9 C 2.2040(5) 0.4861(4) 1.4717(4) 0.0588(18) Uani 1 1 d .
H9A H 2.1914 0.5522 1.4785 0.071 Uiso 1 1 calc R
H9B H 2.2158 0.4762 1.4036 0.071 Uiso 1 1 calc R
C10 C 2.3125(5) 0.4983(5) 1.5510(4) 0.0570(18) Uani 1 1 d .
H10A H 2.3804 0.5692 1.5503 0.068 Uiso 1 1 calc R
H10B H 2.2955 0.4957 1.6184 0.068 Uiso 1 1 calc R
C12 C 2.4845(4) 0.4632(4) 1.6926(3) 0.0364(14) Uani 1 1 d .
H12 H 2.4753 0.5268 1.7075 0.044 Uiso 1 1 calc R
C11 C 2.4213(5) 0.3939(4) 1.5987(4) 0.0387(15) Uani 1 1 d .
C17 C 2.6200(4) 0.5048(4) 1.8624(3) 0.0345(15) Uani 1 1 d .
C14 C 2.5751(4) 0.3426(4) 1.7363(3) 0.0333(14) Uani 1 1 d .
H14 H 2.6266 0.3248 1.7828 0.040 Uiso 1 1 calc R
C16 C 2.4378(4) 0.3012(4) 1.5751(4) 0.0389(15) Uani 1 1 d .
H16 H 2.3967 0.2561 1.5133 0.047 Uiso 1 1 calc R
C13 C 2.5596(4) 0.4355(4) 1.7613(3) 0.0325(14) Uani 1 1 d .
C15 C 2.5160(4) 0.2757(4) 1.6443(4) 0.0344(14) Uani 1 1 d .
C18 C 2.5304(4) 0.1728(4) 1.6182(4) 0.0348(14) Uani 1 1 d .
O8 O 2.6445(3) 0.4524(2) 1.9352(2) 0.0380(10) Uani 1 1 d .
O10 O 2.5995(3) 0.1487(3) 1.6835(2) 0.0483(11) Uani 1 1 d .
O9 O 2.4715(3) 0.1130(3) 1.5361(2) 0.0482(11) Uani 1 1 d .
O7 O 2.6450(3) 0.6031(3) 1.8712(2) 0.0585(12) Uani 1 1 d .
O1W O 1.8320(4) -0.0139(4) 1.4410(3) 0.1135(17) Uani 1 1 d .
O2W O 2.0794(5) 0.1541(5) 1.4882(5) 0.182(3) Uani 1 1 d .
O3W O 2.1255(6) 0.7365(7) 1.3024(4) 0.113(4) Uani 0.50 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
N5 Co2 O4 94.53(14) . 2_858
N5 Co2 O10 110.39(15) . 1_455
O4 Co2 O10 98.87(14) 2_858 1_455
N5 Co2 O3 97.99(15) . .
O4 Co2 O3 161.39(12) 2_858 .
O10 Co2 O3 89.63(13) 1_455 .
N5 Co2 O9 89.37(15) . 2_958
O4 Co2 O9 83.06(13) 2_858 2_958
O10 Co2 O9 159.82(12) 1_455 2_958
O3 Co2 O9 83.37(12) . 2_958
N5 Co2 O9 169.05(15) . 1_455
O4 Co2 O9 86.40(12) 2_858 1_455
O10 Co2 O9 58.75(12) 1_455 1_455
O3 Co2 O9 83.92(12) . 1_455
O9 Co2 O9 101.57(12) 2_958 1_455
N5 Co2 Co2 143.30(13) . 2_858
O4 Co2 Co2 81.78(9) 2_858 2_858
O10 Co2 Co2 106.25(10) 1_455 2_858
O3 Co2 Co2 79.95(8) . 2_858
O9 Co2 Co2 53.93(9) 2_958 2_858
O9 Co2 Co2 47.63(9) 1_455 2_858
O8 Co1 O1 99.98(13) 1_454 .
O8 Co1 N1 115.64(16) 1_454 .
O1 Co1 N1 111.64(14) . .
O8 Co1 N4 97.71(15) 1_454 2_977
O1 Co1 N4 115.88(15) . 2_977
N1 Co1 N4 114.46(17) . 2_977
C1 O1 Co1 102.3(3) . .
C2 O3 Co2 125.6(3) . .
C19 N1 C20 105.2(5) . .
C19 N1 Co1 126.2(4) . .
C20 N1 Co1 128.6(4) . .
C30 N3 C32 106.0(4) . .
C30 N3 C29 126.8(4) . .
C32 N3 C29 127.1(5) . .
C30 N4 C31 104.9(4) . .
C30 N4 Co1 126.5(4) . 2_977
C31 N4 Co1 128.5(4) . 2_977
C19 N2 C21 106.2(5) . .
C19 N2 C22 125.0(5) . .
C21 N2 C22 128.8(6) . .
C33 N5 C34 105.4(4) . .
C33 N5 Co2 131.1(3) . .
C34 N5 Co2 123.2(4) . .
C8 C3 C4 119.2(4) . .
C8 C3 C2 121.3(4) . .
C4 C3 C2 119.5(4) . .
C27 C26 C25 118.9(5) . .
C27 C26 C29 120.8(5) . .
C25 C26 C29 120.3(5) . .
C23 C24 C25 120.7(5) . .
C23 C24 H24 119.6 . .
C25 C24 H24 119.6 . .
N5 C33 N6 112.4(5) . .
N5 C33 H33 123.8 . .
N6 C33 H33 123.8 . .
C6 C5 C4 121.6(4) . .
C6 C5 C1 118.0(4) . .
C4 C5 C1 120.3(4) . .
C20 C21 N2 108.2(6) . .
C20 C21 H21 125.9 . .
N2 C21 H21 125.9 . .
C5 C4 C3 118.6(4) . .
C5 C4 H4 120.7 . .
C3 C4 H4 120.7 . .
C33 N6 C35 105.1(5) . .
C33 N6 C36 126.8(5) . .
C35 N6 C36 127.3(5) . .
C3 C8 C7 122.2(4) . .
C3 C8 H8 118.9 . .
C7 C8 H8 118.9 . .
C32 C31 N4 108.5(5) . .
C32 C31 H31 125.8 . .
N4 C31 H31 125.8 . .
C24 C23 C28 119.0(5) . .
C24 C23 C22 120.4(5) . .
C28 C23 C22 120.3(5) . .
O2 C1 O1 121.8(4) . .
O2 C1 C5 119.2(5) . .
O1 C1 C5 118.9(5) . .
N1 C19 N2 112.5(5) . .
N1 C19 H19 123.8 . .
N2 C19 H19 123.8 . .
O5 C7 C6 125.4(4) . .
O5 C7 C8 116.0(4) . .
C6 C7 C8 118.6(5) . .
N3 C29 C26 110.6(4) . .
N3 C29 H29A 109.5 . .
C26 C29 H29A 109.5 . .
N3 C29 H29B 109.5 . .
C26 C29 H29B 109.5 . .
H29A C29 H29B 108.1 . .
N4 C30 N3 112.9(4) . .
N4 C30 H30 123.5 . .
N3 C30 H30 123.5 . .
C26 C27 C28 121.2(5) . .
C26 C27 H27 119.4 . .
C28 C27 H27 119.4 . .
C35 C34 N5 109.5(5) . .
C35 C34 H34 125.2 . .
N5 C34 H34 125.2 . .
C27 C28 C23 119.9(5) . .
C27 C28 H28 120.1 . .
C23 C28 H28 120.1 . .
C5 C6 C7 119.7(4) . .
C5 C6 H6 120.1 . .
C7 C6 H6 120.1 . .
C26 C25 C24 120.3(5) . .
C26 C25 H25 119.8 . .
C24 C25 H25 119.8 . .
N3 C32 C31 107.7(5) . .
N3 C32 H32 126.2 . .
C31 C32 H32 126.2 . .
C21 C20 N1 107.8(5) . .
C21 C20 H20 126.1 . .
N1 C20 H20 126.1 . .
C38 C37 C39 120.1(6) . 2_959
C38 C37 C36 118.3(7) . .
C39 C37 C36 121.6(6) 2_959 .
N2 C22 C23 113.7(4) . .
N2 C22 H22A 108.8 . .
C23 C22 H22A 108.8 . .
N2 C22 H22B 108.8 . .
C23 C22 H22B 108.8 . .
H22A C22 H22B 107.7 . .
O4 C2 O3 125.6(4) . .
O4 C2 C3 118.6(4) . .
O3 C2 C3 115.8(4) . .
C37 C39 C38 121.8(6) 2_959 .
C37 C39 H39 119.1 2_959 .
C38 C39 H39 119.1 . .
C37 C38 C39 118.1(6) . .
C37 C38 H38 121.0 . .
C39 C38 H38 121.0 . .
C34 C35 N6 107.5(5) . .
C34 C35 H35 126.2 . .
N6 C35 H35 126.2 . .
N6 C36 C37 109.3(5) . .
N6 C36 H36A 109.8 . .
C37 C36 H36A 109.8 . .
N6 C36 H36B 109.8 . .
C37 C36 H36B 109.8 . .
H36A C36 H36B 108.3 . .
C2 O4 Co2 125.9(2) . 2_858
C11 O6 C10 117.0(4) . .
C7 O5 C9 118.9(3) . .
O5 C9 C10 107.4(4) . .
O5 C9 H9A 110.2 . .
C10 C9 H9A 110.2 . .
O5 C9 H9B 110.2 . .
C10 C9 H9B 110.2 . .
H9A C9 H9B 108.5 . .
O6 C10 C9 107.9(5) . .
O6 C10 H10A 110.1 . .
C9 C10 H10A 110.1 . .
O6 C10 H10B 110.1 . .
C9 C10 H10B 110.1 . .
H10A C10 H10B 108.4 . .
C13 C12 C11 119.4(5) . .
C13 C12 H12 120.3 . .
C11 C12 H12 120.3 . .
O6 C11 C16 114.9(5) . .
O6 C11 C12 124.8(5) . .
C16 C11 C12 120.3(5) . .
O7 C17 O8 124.8(5) . .
O7 C17 C13 120.3(4) . .
O8 C17 C13 114.8(5) . .
C15 C14 C13 121.8(5) . .
C15 C14 H14 119.1 . .
C13 C14 H14 119.1 . .
C11 C16 C15 119.6(5) . .
C11 C16 H16 120.2 . .
C15 C16 H16 120.2 . .
C12 C13 C14 119.4(5) . .
C12 C13 C17 119.1(5) . .
C14 C13 C17 121.4(4) . .
C14 C15 C16 119.4(5) . .
C14 C15 C18 121.8(5) . .
C16 C15 C18 118.8(5) . .
O9 C18 O10 122.7(5) . .
O9 C18 C15 119.2(5) . .
O10 C18 C15 118.1(5) . .
C17 O8 Co1 118.6(3) . 1_656
C18 O10 Co2 96.3(3) . 1_655
C18 O9 Co2 159.2(4) . 2_958
C18 O9 Co2 82.1(3) . 1_655
Co2 O9 Co2 78.43(12) 2_958 1_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co2 N5 2.016(4) .
Co2 O4 2.032(3) 2_858
Co2 O10 2.064(4) 1_455
Co2 O3 2.067(3) .
Co2 O9 2.187(4) 2_958
Co2 O9 2.393(4) 1_455
Co2 Co2 2.9000(13) 2_858
Co1 O8 1.989(3) 1_454
Co1 O1 2.010(2) .
Co1 N1 2.020(4) .
Co1 N4 2.036(4) 2_977
O1 C1 1.267(5) .
O2 C1 1.245(5) .
O3 C2 1.276(4) .
N1 C19 1.318(6) .
N1 C20 1.388(6) .
N3 C30 1.328(5) .
N3 C32 1.343(5) .
N3 C29 1.443(5) .
N4 C30 1.311(5) .
N4 C31 1.366(5) .
N4 Co1 2.036(4) 2_977
N2 C19 1.330(6) .
N2 C21 1.356(6) .
N2 C22 1.459(6) .
N5 C33 1.315(6) .
N5 C34 1.376(5) .
C3 C8 1.358(6) .
C3 C4 1.421(5) .
C3 C2 1.501(6) .
C26 C27 1.363(7) .
C26 C25 1.370(6) .
C26 C29 1.508(6) .
C24 C23 1.361(7) .
C24 C25 1.378(6) .
C24 H24 0.9300 .
C33 N6 1.370(6) .
C33 H33 0.9300 .
C5 C6 1.380(6) .
C5 C4 1.381(5) .
C5 C1 1.501(5) .
C21 C20 1.353(7) .
C21 H21 0.9300 .
C4 H4 0.9300 .
N6 C35 1.374(6) .
N6 C36 1.484(6) .
C8 C7 1.396(6) .
C8 H8 0.9300 .
C31 C32 1.358(6) .
C31 H31 0.9300 .
C23 C28 1.380(6) .
C23 C22 1.525(6) .
C19 H19 0.9300 .
C7 O5 1.377(5) .
C7 C6 1.392(6) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C30 H30 0.9300 .
C27 C28 1.372(6) .
C27 H27 0.9300 .
C34 C35 1.357(7) .
C34 H34 0.9300 .
C28 H28 0.9300 .
C6 H6 0.9300 .
C25 H25 0.9300 .
C32 H32 0.9300 .
C20 H20 0.9300 .
C37 C38 1.354(6) .
C37 C39 1.359(8) 2_959
C37 C36 1.506(7) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C2 O4 1.256(5) .
C39 C37 1.359(8) 2_959
C39 C38 1.372(8) .
C39 H39 0.9300 .
C38 H38 0.9300 .
C35 H35 0.9300 .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
O4 Co2 2.032(3) 2_858
O6 C11 1.371(5) .
O6 C10 1.416(6) .
O5 C9 1.440(5) .
C9 C10 1.518(6) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C12 C13 1.375(6) .
C12 C11 1.418(6) .
C12 H12 0.9300 .
C11 C16 1.384(7) .
C17 O7 1.210(5) .
C17 O8 1.289(5) .
C17 C13 1.491(6) .
C14 C15 1.382(6) .
C14 C13 1.382(7) .
C14 H14 0.9300 .
C16 C15 1.389(6) .
C16 H16 0.9300 .
C15 C18 1.505(7) .
C18 O9 1.243(5) .
C18 O10 1.270(5) .
O8 Co1 1.989(3) 1_656
O10 Co2 2.064(3) 1_655
O9 Co2 2.187(4) 2_958
O9 Co2 2.393(4) 1_655
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
O8 Co1 O1 C1 163.5(3) 1_454 .
N1 Co1 O1 C1 -73.7(4) . .
N4 Co1 O1 C1 59.8(4) 2_977 .
N5 Co2 O3 C2 152.9(4) . .
O4 Co2 O3 C2 21.1(7) 2_858 .
O10 Co2 O3 C2 -96.5(4) 1_455 .
O9 Co2 O3 C2 64.5(4) 2_958 .
O9 Co2 O3 C2 -37.9(4) 1_455 .
Co2 Co2 O3 C2 10.1(4) 2_858 .
O8 Co1 N1 C19 -10.0(4) 1_454 .
O1 Co1 N1 C19 -123.5(3) . .
N4 Co1 N1 C19 102.4(4) 2_977 .
O8 Co1 N1 C20 171.5(4) 1_454 .
O1 Co1 N1 C20 58.1(4) . .
N4 Co1 N1 C20 -76.0(4) 2_977 .
O4 Co2 N5 C33 -172.3(5) 2_858 .
O10 Co2 N5 C33 -71.0(5) 1_455 .
O3 Co2 N5 C33 21.5(5) . .
O9 Co2 N5 C33 104.8(5) 2_958 .
O9 Co2 N5 C33 -77.8(10) 1_455 .
Co2 Co2 N5 C33 105.4(5) 2_858 .
O4 Co2 N5 C34 14.8(4) 2_858 .
O10 Co2 N5 C34 116.0(4) 1_455 .
O3 Co2 N5 C34 -151.4(4) . .
O9 Co2 N5 C34 -68.2(4) 2_958 .
O9 Co2 N5 C34 109.2(8) 1_455 .
Co2 Co2 N5 C34 -67.5(5) 2_858 .
C34 N5 C33 N6 -0.3(6) . .
Co2 N5 C33 N6 -174.2(3) . .
C19 N2 C21 C20 -1.7(6) . .
C22 N2 C21 C20 177.4(4) . .
C6 C5 C4 C3 1.9(8) . .
C1 C5 C4 C3 -176.8(4) . .
C8 C3 C4 C5 -2.3(7) . .
C2 C3 C4 C5 174.7(5) . .
N5 C33 N6 C35 0.3(7) . .
N5 C33 N6 C36 -170.7(5) . .
C4 C3 C8 C7 -0.4(8) . .
C2 C3 C8 C7 -177.3(5) . .
C30 N4 C31 C32 -0.9(6) . .
Co1 N4 C31 C32 -176.8(4) 2_977 .
C25 C24 C23 C28 -1.5(8) . .
C25 C24 C23 C22 -175.6(4) . .
Co1 O1 C1 O2 5.3(6) . .
Co1 O1 C1 C5 -173.4(4) . .
C6 C5 C1 O2 -24.8(7) . .
C4 C5 C1 O2 154.0(5) . .
C6 C5 C1 O1 153.9(5) . .
C4 C5 C1 O1 -27.3(7) . .
C20 N1 C19 N2 0.7(5) . .
Co1 N1 C19 N2 -178.0(3) . .
C21 N2 C19 N1 0.6(6) . .
C22 N2 C19 N1 -178.5(4) . .
C3 C8 C7 O5 -178.4(5) . .
C3 C8 C7 C6 3.4(8) . .
C30 N3 C29 C26 121.3(5) . .
C32 N3 C29 C26 -60.9(7) . .
C27 C26 C29 N3 -82.5(6) . .
C25 C26 C29 N3 97.4(5) . .
C31 N4 C30 N3 1.0(6) . .
Co1 N4 C30 N3 177.0(3) 2_977 .
C32 N3 C30 N4 -0.7(6) . .
C29 N3 C30 N4 177.4(5) . .
C25 C26 C27 C28 0.8(8) . .
C29 C26 C27 C28 -179.2(4) . .
C33 N5 C34 C35 0.2(6) . .
Co2 N5 C34 C35 174.7(4) . .
C26 C27 C28 C23 -1.0(8) . .
C24 C23 C28 C27 1.4(8) . .
C22 C23 C28 C27 175.5(5) . .
C4 C5 C6 C7 1.0(8) . .
C1 C5 C6 C7 179.8(5) . .
O5 C7 C6 C5 178.2(5) . .
C8 C7 C6 C5 -3.6(8) . .
C27 C26 C25 C24 -1.0(8) . .
C29 C26 C25 C24 179.1(4) . .
C23 C24 C25 C26 1.3(8) . .
C30 N3 C32 C31 0.2(7) . .
C29 N3 C32 C31 -178.0(5) . .
N4 C31 C32 N3 0.4(7) . .
N2 C21 C20 N1 2.1(6) . .
C19 N1 C20 C21 -1.7(5) . .
Co1 N1 C20 C21 177.0(3) . .
C19 N2 C22 C23 -101.7(6) . .
C21 N2 C22 C23 79.4(6) . .
C24 C23 C22 N2 -126.1(6) . .
C28 C23 C22 N2 59.8(7) . .
Co2 O3 C2 O4 -15.0(8) . .
Co2 O3 C2 C3 164.7(3) . .
C8 C3 C2 O4 -167.2(5) . .
C4 C3 C2 O4 15.9(7) . .
C8 C3 C2 O3 13.1(7) . .
C4 C3 C2 O3 -163.8(4) . .
C39 C37 C38 C39 0.5(10) 2_959 .
C36 C37 C38 C39 -177.5(5) . .
C37 C39 C38 C37 -0.5(11) 2_959 .
N5 C34 C35 N6 0.0(6) . .
C33 N6 C35 C34 -0.1(6) . .
C36 N6 C35 C34 170.7(5) . .
C33 N6 C36 C37 88.3(7) . .
C35 N6 C36 C37 -80.7(8) . .
C38 C37 C36 N6 86.2(6) . .
C39 C37 C36 N6 -91.8(7) 2_959 .
O3 C2 O4 Co2 9.5(8) . 2_858
C3 C2 O4 Co2 -170.2(3) . 2_858
C6 C7 O5 C9 0.6(8) . .
C8 C7 O5 C9 -177.6(5) . .
C7 O5 C9 C10 173.8(5) . .
C11 O6 C10 C9 -169.3(4) . .
O5 C9 C10 O6 69.7(6) . .
C10 O6 C11 C16 175.5(5) . .
C10 O6 C11 C12 -2.6(7) . .
C13 C12 C11 O6 176.0(4) . .
C13 C12 C11 C16 -1.9(7) . .
O6 C11 C16 C15 -177.7(4) . .
C12 C11 C16 C15 0.4(7) . .
C11 C12 C13 C14 2.1(7) . .
C11 C12 C13 C17 -176.3(4) . .
C15 C14 C13 C12 -0.8(7) . .
C15 C14 C13 C17 177.6(4) . .
O7 C17 C13 C12 -30.1(7) . .
O8 C17 C13 C12 151.6(4) . .
O7 C17 C13 C14 151.5(5) . .
O8 C17 C13 C14 -26.7(7) . .
C13 C14 C15 C16 -0.8(7) . .
C13 C14 C15 C18 -178.3(4) . .
C11 C16 C15 C14 0.9(7) . .
C11 C16 C15 C18 178.5(5) . .
C14 C15 C18 O9 177.2(4) . .
C16 C15 C18 O9 -0.4(7) . .
C14 C15 C18 O10 -0.4(7) . .
C16 C15 C18 O10 -177.9(4) . .
O7 C17 O8 Co1 -12.2(7) . 1_656
C13 C17 O8 Co1 166.0(3) . 1_656
O9 C18 O10 Co2 4.6(5) . 1_655
C15 C18 O10 Co2 -178.0(4) . 1_655
O10 C18 O9 Co2 -24.2(11) . 2_958
C15 C18 O9 Co2 158.4(6) . 2_958
O10 C18 O9 Co2 -4.0(4) . 1_655
C15 C18 O9 Co2 178.6(4) . 1_655
