#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:14:08 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179915 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/10/7021092.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_7021092
loop_
_publ_author_name
'Hosseinian, S R'
'Tangoulis, V'
'Menelaou, M'
'Raptopoulou, C P'
'Psycharis, V'
'Dendrinou-Samara, C'
_publ_section_title
;
 Defective dicubanes of Co(II)/Co(III) complexes with triethanolamine and
 N-donors.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5355
_journal_page_last               5366
_journal_paper_doi               10.1039/c2dt32616g
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C66 H74 Co4 N16 O22'
_chemical_formula_weight         1679.13
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 116.3050(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.3408(2)
_cell_length_b                   26.0914(4)
_cell_length_c                   13.6498(2)
_cell_measurement_reflns_used    39487
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      71.97
_cell_measurement_theta_min      6.58
_cell_volume                     3620.70(10)
_computing_cell_refinement       'CrystalClear, Rigaku MSC, 2005'
_computing_data_collection       'CrystalClear, Rigaku MSC, 2005'
_computing_data_reduction        'CrystalClear, Rigaku MSC, 2005'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2012)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IPDS'
_diffrn_measurement_method       'θ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            42679
_diffrn_reflns_theta_full        65.00
_diffrn_reflns_theta_max         65.00
_diffrn_reflns_theta_min         6.59
_exptl_absorpt_coefficient_mu    7.791
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.476
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'CrystalClear, Rigaku MSC, 2005'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1732
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.662
_refine_diff_density_min         -0.594
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         6020
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0470
_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)+(0.0827P)²+2.7225P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1296
_refine_ls_wR_factor_ref         0.1332
_reflns_number_gt                5445
_reflns_number_total             6020
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt32616g.txt
_cod_data_source_block           compound3
_cod_depositor_comments
'Adding full bibliography for 7021090--7021092.cif.'
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7021092
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.22972(5) 0.962473(16) 0.14584(3) 0.01761(15) Uani 1 1 d .
Co2 Co 0.00718(5) 1.043344(16) 0.08306(3) 0.01841(15) Uani 1 1 d .
O61 O 0.0400(2) 0.96058(7) 0.08585(16) 0.0208(5) Uani 1 1 d .
N1 N 0.2576(3) 0.95281(9) 0.2965(2) 0.0210(5) Uani 1 1 d .
N2 N 0.2553(2) 0.88850(9) 0.15090(18) 0.0218(5) Uani 1 1 d .
C1 C 0.2587(3) 0.98759(12) 0.3684(2) 0.0240(7) Uani 1 1 d .
H1 H 0.2475 1.0227 0.3481 0.031 Uiso 1 1 calc R
C2 C 0.2760(3) 0.97373(13) 0.4731(2) 0.0287(7) Uani 1 1 d .
H2 H 0.2760 0.9994 0.5224 0.037 Uiso 1 1 calc R
C3 C 0.2929(3) 0.92365(13) 0.5048(2) 0.0313(8) Uani 1 1 d .
H3 H 0.3059 0.9144 0.5762 0.041 Uiso 1 1 calc R
C4 C 0.2910(3) 0.88558(12) 0.4302(2) 0.0289(7) Uani 1 1 d .
C5 C 0.3073(4) 0.83167(13) 0.4521(3) 0.0379(9) Uani 1 1 d .
H5 H 0.3182 0.8192 0.5210 0.049 Uiso 1 1 calc R
C6 C 0.3073(4) 0.79819(13) 0.3765(3) 0.0375(8) Uani 1 1 d .
H6 H 0.3190 0.7627 0.3936 0.049 Uiso 1 1 calc R
C7 C 0.2902(3) 0.81514(12) 0.2709(2) 0.0294(7) Uani 1 1 d .
C8 C 0.2927(4) 0.78283(12) 0.1892(3) 0.0340(8) Uani 1 1 d .
H8 H 0.3047 0.7469 0.2005 0.044 Uiso 1 1 calc R
C9 C 0.2775(4) 0.80460(12) 0.0926(3) 0.0346(8) Uani 1 1 d .
H9 H 0.2787 0.7834 0.0365 0.045 Uiso 1 1 calc R
C10 C 0.2601(3) 0.85744(12) 0.0755(2) 0.0260(7) Uani 1 1 d .
H10 H 0.2516 0.8715 0.0084 0.034 Uiso 1 1 calc R
C11 C 0.2719(3) 0.86726(11) 0.2477(2) 0.0224(6) Uani 1 1 d .
C12 C 0.2733(3) 0.90268(11) 0.3275(2) 0.0223(6) Uani 1 1 d .
N21 N 0.0320(3) 1.12434(10) 0.09755(19) 0.0234(6) Uani 1 1 d .
N22 N -0.0187(3) 1.05927(10) 0.22582(19) 0.0239(6) Uani 1 1 d .
C21 C 0.0629(3) 1.15621(12) 0.0358(2) 0.0304(7) Uani 1 1 d .
H21 H 0.0763 1.1423 -0.0228 0.040 Uiso 1 1 calc R
C22 C 0.0762(4) 1.20887(13) 0.0535(3) 0.0380(8) Uani 1 1 d .
H22 H 0.1002 1.2300 0.0086 0.049 Uiso 1 1 calc R
C23 C 0.0547(4) 1.23008(13) 0.1359(3) 0.0402(9) Uani 1 1 d .
H23 H 0.0607 1.2661 0.1472 0.052 Uiso 1 1 calc R
C24 C 0.0236(4) 1.19765(12) 0.2042(3) 0.0333(8) Uani 1 1 d .
C25 C 0.0022(4) 1.21577(14) 0.2938(3) 0.0435(9) Uani 1 1 d .
H25 H 0.0051 1.2515 0.3079 0.057 Uiso 1 1 calc R
C26 C -0.0218(4) 1.18269(14) 0.3583(3) 0.0442(10) Uani 1 1 d .
H26 H -0.0350 1.1957 0.4176 0.057 Uiso 1 1 calc R
C27 C -0.0281(3) 1.12848(13) 0.3404(2) 0.0319(8) Uani 1 1 d .
C28 C -0.0530(3) 1.09279(14) 0.4056(2) 0.0346(8) Uani 1 1 d .
H28 H -0.0626 1.1038 0.4680 0.045 Uiso 1 1 calc R
C29 C -0.0633(4) 1.04222(13) 0.3786(3) 0.0316(8) Uani 1 1 d .
H29 H -0.0824 1.0177 0.4210 0.041 Uiso 1 1 calc R
C30 C -0.0455(3) 1.02660(13) 0.2877(2) 0.0271(7) Uani 1 1 d .
H30 H -0.0528 0.9912 0.2697 0.035 Uiso 1 1 calc R
C31 C -0.0117(3) 1.10974(11) 0.2503(2) 0.0234(7) Uani 1 1 d .
C32 C 0.0155(3) 1.14474(11) 0.1817(2) 0.0247(7) Uani 1 1 d .
N41 N 0.4137(2) 0.98147(9) 0.18133(18) 0.0227(5) Uani 1 1 d .
O41 O 0.7508(3) 0.93420(11) 0.36255(18) 0.0361(6) Uani 1 1 d .
O42 O 0.2013(2) 1.03307(7) 0.15055(16) 0.0231(5) Uani 1 1 d .
O43 O 0.1959(2) 0.96216(7) -0.00020(16) 0.0225(5) Uani 1 1 d .
C41 C 0.5211(3) 0.94625(13) 0.2553(2) 0.0252(7) Uani 1 1 d .
C42 C 0.6581(3) 0.95932(14) 0.2678(3) 0.0310(8) Uani 1 1 d .
C43 C 0.4336(3) 1.03336(12) 0.2361(3) 0.0257(7) Uani 1 1 d .
C44 C 0.3117(3) 1.06542(12) 0.1772(3) 0.0266(7) Uani 1 1 d .
C45 C 0.4187(3) 0.98493(14) 0.0734(2) 0.0270(7) Uani 1 1 d .
C46 C 0.2842(3) 0.99525(13) -0.0178(2) 0.0276(7) Uani 1 1 d .
N51 N 0.9413(3) 0.87183(10) 0.2511(2) 0.0325(6) Uani 1 1 d .
O51 O 0.9985(3) 0.83853(10) 0.2246(2) 0.0530(7) Uani 1 1 d .
O52 O 0.9188(3) 0.86536(10) 0.3317(2) 0.0519(7) Uani 1 1 d .
O53 O 0.9051(3) 0.91170(9) 0.1957(2) 0.0514(7) Uani 1 1 d .
N52 N -0.3492(3) 1.13722(12) 0.1875(2) 0.0428(8) Uani 1 1 d .
O54 O -0.3499(3) 1.14754(12) 0.2762(2) 0.0642(9) Uani 1 1 d .
O55 O -0.3528(3) 1.09264(11) 0.1591(3) 0.0696(9) Uani 1 1 d .
O56 O -0.3393(5) 1.17181(12) 0.1305(3) 0.0876(13) Uani 1 1 d .
N61 N 0.6472(7) 0.8946(2) 0.5552(5) 0.125(2) Uani 1 1 d .
C61 C 0.6538(6) 0.8614(2) 0.5113(5) 0.0786(15) Uani 1 1 d .
C62 C 0.6709(7) 0.8245(2) 0.4368(6) 0.110(2) Uani 1 1 d .
H62A H 0.5904 0.8234 0.3677 0.165 Uiso 1 1 calc R
H62B H 0.6887 0.7904 0.4704 0.165 Uiso 1 1 calc R
H62C H 0.7448 0.8353 0.4228 0.165 Uiso 1 1 calc R
C1M C -0.6398(10) 1.1763(6) -0.0872(12) 0.150(6) Uani 0.60 1 d P
O1M O -0.5529(7) 1.1442(3) -0.0835(5) 0.106(2) Uani 0.60 1 d P
C2M C -0.5998(15) 1.2185(8) 0.2829(12) 0.105(6) Uani 0.40 1 d P
O2M O -0.5812(12) 1.2128(6) 0.1938(13) 0.149(5) Uani 0.40 1 d P
H61O H 0.001(4) 0.9365(18) 0.123(4) 0.069(13) Uiso 1 1 d .
H41O H 0.791(4) 0.9170(16) 0.343(3) 0.044(13) Uiso 1 1 d .
H41A H 0.521(3) 0.9487(12) 0.329(3) 0.031(9) Uiso 1 1 d .
H41B H 0.503(3) 0.9122(13) 0.230(3) 0.024(8) Uiso 1 1 d .
H42A H 0.683(4) 0.9987(15) 0.281(3) 0.040(10) Uiso 1 1 d .
H42B H 0.675(3) 0.9487(12) 0.208(3) 0.024(8) Uiso 1 1 d .
H43A H 0.506(3) 1.0479(11) 0.231(3) 0.019(8) Uiso 1 1 d .
H43B H 0.446(3) 1.0274(13) 0.313(3) 0.035(9) Uiso 1 1 d .
H44A H 0.313(3) 1.0903(13) 0.222(3) 0.028(9) Uiso 1 1 d .
H44B H 0.310(3) 1.0820(12) 0.109(3) 0.022(8) Uiso 1 1 d .
H45A H 0.482(3) 1.0098(12) 0.073(2) 0.020(8) Uiso 1 1 d .
H45B H 0.447(3) 0.9500(12) 0.062(2) 0.015(7) Uiso 1 1 d .
H46A H 0.293(3) 0.9885(13) -0.081(3) 0.030(9) Uiso 1 1 d .
H46B H 0.251(4) 1.0332(14) -0.023(3) 0.038(10) Uiso 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 '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
O43 Co1 O42 94.83(8) . .
O43 Co1 O61 83.30(9) . .
O42 Co1 O61 82.16(9) . .
O43 Co1 N2 89.45(9) . .
O42 Co1 N2 175.24(9) . .
O61 Co1 N2 96.31(9) . .
O43 Co1 N1 172.00(9) . .
O42 Co1 N1 92.34(9) . .
O61 Co1 N1 94.19(10) . .
N2 Co1 N1 83.27(9) . .
O43 Co1 N41 87.59(9) . .
O42 Co1 N41 85.67(10) . .
O61 Co1 N41 164.11(9) . .
N2 Co1 N41 96.60(11) . .
N1 Co1 N41 96.50(10) . .
O42 Co2 O43 167.41(8) . 3_575
O42 Co2 O61 100.97(9) . 3_575
O43 Co2 O61 73.75(8) 3_575 3_575
O42 Co2 N21 90.98(9) . .
O43 Co2 N21 100.87(9) 3_575 .
O61 Co2 N21 96.20(8) 3_575 .
O42 Co2 N22 100.07(9) . .
O43 Co2 N22 86.71(9) 3_575 .
O61 Co2 N22 158.21(10) 3_575 .
N21 Co2 N22 77.78(9) . .
O42 Co2 O61 73.43(9) . .
O43 Co2 O61 94.60(8) 3_575 .
O61 Co2 O61 86.01(8) 3_575 .
N21 Co2 O61 164.38(10) . .
N22 Co2 O61 105.48(9) . .
Co1 O61 Co2 99.10(9) . 3_575
Co1 O61 Co2 97.51(9) . .
Co2 O61 Co2 93.99(8) 3_575 .
Co1 O61 H61O 117(3) . .
Co2 O61 H61O 124(3) 3_575 .
Co2 O61 H61O 121(3) . .
C1 N1 C12 117.9(2) . .
C1 N1 Co1 129.2(2) . .
C12 N1 Co1 112.91(18) . .
C10 N2 C11 117.8(3) . .
C10 N2 Co1 129.2(2) . .
C11 N2 Co1 112.98(18) . .
N1 C1 C2 121.8(3) . .
N1 C1 H1 119.1 . .
C2 C1 H1 119.1 . .
C3 C2 C1 120.5(3) . .
C3 C2 H2 119.7 . .
C1 C2 H2 119.7 . .
C2 C3 C4 119.3(3) . .
C2 C3 H3 120.4 . .
C4 C3 H3 120.4 . .
C12 C4 C3 116.5(3) . .
C12 C4 C5 118.1(3) . .
C3 C4 C5 125.4(3) . .
C6 C5 C4 121.2(3) . .
C6 C5 H5 119.4 . .
C4 C5 H5 119.4 . .
C5 C6 C7 121.4(3) . .
C5 C6 H6 119.3 . .
C7 C6 H6 119.3 . .
C11 C7 C8 117.3(3) . .
C11 C7 C6 118.0(3) . .
C8 C7 C6 124.7(3) . .
C9 C8 C7 118.3(3) . .
C9 C8 H8 120.8 . .
C7 C8 H8 120.8 . .
C8 C9 C10 121.1(3) . .
C8 C9 H9 119.5 . .
C10 C9 H9 119.5 . .
N2 C10 C9 121.5(3) . .
N2 C10 H10 119.2 . .
C9 C10 H10 119.2 . .
N2 C11 C7 124.0(3) . .
N2 C11 C12 115.3(3) . .
C7 C11 C12 120.7(3) . .
N1 C12 C4 124.0(3) . .
N1 C12 C11 115.4(2) . .
C4 C12 C11 120.5(3) . .
C21 N21 C32 117.7(3) . .
C21 N21 Co2 128.3(2) . .
C32 N21 Co2 114.03(19) . .
C30 N22 C31 118.3(3) . .
C30 N22 Co2 128.2(2) . .
C31 N22 Co2 113.45(19) . .
N21 C21 C22 122.9(3) . .
N21 C21 H21 118.6 . .
C22 C21 H21 118.6 . .
C23 C22 C21 119.8(3) . .
C23 C22 H22 120.1 . .
C21 C22 H22 120.1 . .
C22 C23 C24 119.1(3) . .
C22 C23 H23 120.4 . .
C24 C23 H23 120.4 . .
C32 C24 C23 117.0(3) . .
C32 C24 C25 119.5(3) . .
C23 C24 C25 123.5(3) . .
C26 C25 C24 120.6(3) . .
C26 C25 H25 119.7 . .
C24 C25 H25 119.7 . .
C25 C26 C27 122.2(3) . .
C25 C26 H26 118.9 . .
C27 C26 H26 118.9 . .
C28 C27 C31 117.7(3) . .
C28 C27 C26 123.9(3) . .
C31 C27 C26 118.4(3) . .
C29 C28 C27 119.3(3) . .
C29 C28 H28 120.3 . .
C27 C28 H28 120.3 . .
C28 C29 C30 119.5(3) . .
C28 C29 H29 120.2 . .
C30 C29 H29 120.2 . .
N22 C30 C29 122.6(3) . .
N22 C30 H30 118.7 . .
C29 C30 H30 118.7 . .
N22 C31 C27 122.5(3) . .
N22 C31 C32 117.7(3) . .
C27 C31 C32 119.8(3) . .
N21 C32 C24 123.5(3) . .
N21 C32 C31 117.0(3) . .
C24 C32 C31 119.5(3) . .
C45 N41 C41 108.9(2) . .
C45 N41 C43 111.6(2) . .
C41 N41 C43 108.4(2) . .
C45 N41 Co1 105.57(18) . .
C41 N41 Co1 117.56(19) . .
C43 N41 Co1 104.70(19) . .
C42 O41 H41O 106(3) . .
C44 O42 Co1 116.61(19) . .
C44 O42 Co2 135.07(19) . .
Co1 O42 Co2 106.73(10) . .
C46 O43 Co1 110.67(17) . .
C46 O43 Co2 130.23(18) . 3_575
Co1 O43 Co2 103.75(10) . 3_575
N41 C41 C42 114.9(3) . .
N41 C41 H41A 105.7(19) . .
C42 C41 H41A 109(2) . .
N41 C41 H41B 110.3(19) . .
C42 C41 H41B 108(2) . .
H41A C41 H41B 109(3) . .
O41 C42 C41 107.8(3) . .
O41 C42 H42A 105(2) . .
C41 C42 H42A 115(2) . .
O41 C42 H42B 107.3(19) . .
C41 C42 H42B 115(2) . .
H42A C42 H42B 106(3) . .
C44 C43 N41 109.4(3) . .
C44 C43 H43A 111.4(19) . .
N41 C43 H43A 105.8(19) . .
C44 C43 H43B 108(2) . .
N41 C43 H43B 107(2) . .
H43A C43 H43B 115(3) . .
O42 C44 C43 107.7(3) . .
O42 C44 H44A 111(2) . .
C43 C44 H44A 108(2) . .
O42 C44 H44B 111.0(17) . .
C43 C44 H44B 111.5(18) . .
H44A C44 H44B 108(3) . .
N41 C45 C46 110.9(3) . .
N41 C45 H45A 112.9(18) . .
C46 C45 H45A 111.0(18) . .
N41 C45 H45B 104.4(17) . .
C46 C45 H45B 108.4(17) . .
H45A C45 H45B 109(3) . .
O43 C46 C45 106.5(2) . .
O43 C46 H46A 115(2) . .
C45 C46 H46A 104(2) . .
O43 C46 H46B 109(2) . .
C45 C46 H46B 115(2) . .
H46A C46 H46B 108(3) . .
O51 N51 O53 119.2(3) . .
O51 N51 O52 120.3(3) . .
O53 N51 O52 120.5(3) . .
O55 N52 O56 119.9(3) . .
O55 N52 O54 120.1(3) . .
O56 N52 O54 119.9(3) . .
N61 C61 C62 166.8(8) . .
C61 C62 H62A 109.5 . .
C61 C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
C61 C62 H62C 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O43 1.855(2) .
Co1 O42 1.876(2) .
Co1 O61 1.935(2) .
Co1 N2 1.948(2) .
Co1 N1 1.954(2) .
Co1 N41 1.985(3) .
Co2 O42 1.992(2) .
Co2 O43 2.072(2) 3_575
Co2 O61 2.126(2) 3_575
Co2 N21 2.130(3) .
Co2 N22 2.136(2) .
Co2 O61 2.1886(19) .
O61 Co2 2.126(2) 3_575
O61 H61O 1.02(5) .
N1 C1 1.333(4) .
N1 C12 1.362(4) .
N2 C10 1.330(4) .
N2 C11 1.367(3) .
C1 C2 1.401(4) .
C1 H1 0.9500 .
C2 C3 1.363(5) .
C2 H2 0.9500 .
C3 C4 1.416(4) .
C3 H3 0.9500 .
C4 C12 1.398(4) .
C4 C5 1.433(4) .
C5 C6 1.352(5) .
C5 H5 0.9500 .
C6 C7 1.436(4) .
C6 H6 0.9500 .
C7 C11 1.391(4) .
C7 C8 1.409(4) .
C8 C9 1.374(5) .
C8 H8 0.9500 .
C9 C10 1.398(4) .
C9 H9 0.9500 .
C10 H10 0.9500 .
C11 C12 1.423(4) .
N21 C21 1.337(4) .
N21 C32 1.352(4) .
N22 C30 1.326(4) .
N22 C31 1.352(4) .
C21 C22 1.392(5) .
C21 H21 0.9500 .
C22 C23 1.369(5) .
C22 H22 0.9500 .
C23 C24 1.414(5) .
C23 H23 0.9500 .
C24 C32 1.408(4) .
C24 C25 1.428(5) .
C25 C26 1.344(5) .
C25 H25 0.9500 .
C26 C27 1.432(5) .
C26 H26 0.9500 .
C27 C28 1.401(5) .
C27 C31 1.410(4) .
C28 C29 1.361(5) .
C28 H28 0.9500 .
C29 C30 1.403(4) .
C29 H29 0.9500 .
C30 H30 0.9500 .
C31 C32 1.436(4) .
N41 C45 1.502(3) .
N41 C41 1.502(4) .
N41 C43 1.515(4) .
O41 C42 1.415(4) .
O41 H41O 0.76(4) .
O42 C44 1.417(4) .
O43 C46 1.421(4) .
O43 Co2 2.072(2) 3_575
C41 C42 1.525(5) .
C41 H41A 1.01(4) .
C41 H41B 0.94(3) .
C42 H42A 1.06(4) .
C42 H42B 0.96(3) .
C43 C44 1.507(5) .
C43 H43A 0.93(3) .
C43 H43B 1.01(4) .
C44 H44A 0.89(3) .
C44 H44B 1.02(3) .
C45 C46 1.505(5) .
C45 H45A 0.96(3) .
C45 H45B 1.00(3) .
C46 H46A 0.94(3) .
C46 H46B 1.05(4) .
N51 O51 1.230(3) .
N51 O53 1.244(3) .
N51 O52 1.246(3) .
N52 O55 1.221(4) .
N52 O56 1.229(4) .
N52 O54 1.244(4) .
N61 C61 1.075(7) .
C61 C62 1.473(8) .
C62 H62A 0.9800 .
C62 H62B 0.9800 .
C62 H62C 0.9800 .
C1M O1M 1.276(13) .
C2M O2M 1.332(19) .
