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#$Date: 2023-05-22 12:13:02 +0300 (Mon, 22 May 2023) $
#$Revision: 283932 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/72/8107239.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_8107239
loop_
_publ_author_name
'Wang, Qin'
'Gao, Jia-Hao'
'Zhang, Sheng-Rui'
'Gao, Yan-Hong'
'Lu, Jiu-Fu'
_publ_section_title
;
 Crystal structure of
 poly[μ2-aqua-aqua-(μ2-1,3-di(1H-imidazol-1-yl)propane-κ2
 N:N′)-(μ2-4,4′-(1H-1,2,4-triazole-3,5-diyl)dibenzoato-κ2
 O:O′)-(μ4-4,4′-(1H-1,2,4-triazole-3,5-diyl)dibenzoato-κ5
 O,O′:O″:O′″:O′″)dicobalt(II)]
 -- water -- dimethylformamide (1/1/1) C44H43N11O12Co2
;
_journal_issue                   5
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              869
_journal_page_last               872
_journal_paper_doi               10.1515/ncrs-2022-0215
_journal_volume                  237
_journal_year                    2022
_chemical_formula_moiety         'C44 H43 Co2 N11 O12'
_chemical_formula_sum            'C44 H43 Co2 N11 O12'
_chemical_formula_weight         1035.75
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                113.982(2)
_cell_angle_beta                 90.578(2)
_cell_angle_gamma                105.7310(10)
_cell_formula_units_Z            2
_cell_length_a                   10.7333(11)
_cell_length_b                   13.6796(11)
_cell_length_c                   16.751(2)
_cell_measurement_reflns_used    3764
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.14
_cell_measurement_theta_min      2.58
_cell_volume                     2142.7(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'SMART (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2008)'
_computing_publication_material  'SHELXTL (Bruker, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXTL (Bruker, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_unetI/netI     0.0726
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10985
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.343
_exptl_absorpt_coefficient_mu    0.855
_exptl_absorpt_correction_T_max  0.904
_exptl_absorpt_correction_T_min  0.861
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2008'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.554
_refine_diff_density_min         -0.714
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     648
_refine_ls_number_reflns         7503
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0815
_refine_ls_R_factor_gt           0.0460
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0600P)²+0.0800P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1015
_refine_ls_wR_factor_ref         0.1243
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5201
_reflns_number_total             7503
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_j_ncrs-2022-0215_suppl.cif
_cod_data_source_block           22
_cod_database_code               8107239
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.861
_shelx_estimated_absorpt_t_max   0.904
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3879(4) 0.1110(3) 0.3604(3) 0.0274(9) Uani 1 1 d . . . . .
C2 C 0.4536(4) 0.2238(3) 0.4345(2) 0.0252(9) Uani 1 1 d . . . . .
C3 C 0.5784(4) 0.2481(3) 0.4761(3) 0.0308(10) Uani 1 1 d . . . . .
H3 H 0.623960 0.195684 0.455387 0.037 Uiso 1 1 calc R U . . .
C4 C 0.6354(4) 0.3499(3) 0.5479(3) 0.0303(10) Uani 1 1 d . . . . .
H4 H 0.719467 0.365467 0.574119 0.036 Uiso 1 1 calc R U . . .
C5 C 0.5692(4) 0.4285(3) 0.5812(3) 0.0282(10) Uani 1 1 d . . . . .
C6 C 0.4446(4) 0.4046(3) 0.5394(3) 0.0387(12) Uani 1 1 d . . . . .
H6 H 0.398785 0.456715 0.560308 0.046 Uiso 1 1 calc R U . . .
C7 C 0.3888(4) 0.3034(3) 0.4668(3) 0.0379(11) Uani 1 1 d . . . . .
H7 H 0.305956 0.288977 0.439237 0.046 Uiso 1 1 calc R U . . .
C8 C 0.6243(4) 0.5326(3) 0.6615(3) 0.0267(9) Uani 1 1 d . . . . .
C9 C 0.7500(4) 0.6526(3) 0.7785(3) 0.0249(9) Uani 1 1 d . . . . .
C10 C 0.8560(4) 0.7113(3) 0.8530(3) 0.0257(9) Uani 1 1 d . . . . .
C11 C 0.9415(4) 0.6544(3) 0.8603(3) 0.0361(11) Uani 1 1 d . . . . .
H11 H 0.931307 0.581923 0.818010 0.043 Uiso 1 1 calc R U . . .
C12 C 1.0409(4) 0.7041(3) 0.9294(3) 0.0356(11) Uani 1 1 d . . . . .
H12 H 1.098930 0.665642 0.932324 0.043 Uiso 1 1 calc R U . . .
C13 C 1.0560(4) 0.8096(3) 0.9944(3) 0.0262(9) Uani 1 1 d . . . . .
C14 C 0.9697(4) 0.8660(3) 0.9887(3) 0.0352(11) Uani 1 1 d . . . . .
H14 H 0.977279 0.936575 1.033182 0.042 Uiso 1 1 calc R U . . .
C15 C 0.8711(4) 0.8183(3) 0.9170(3) 0.0365(11) Uani 1 1 d . . . . .
H15 H 0.816005 0.858311 0.912341 0.044 Uiso 1 1 calc R U . . .
C16 C 1.1592(4) 0.8599(3) 1.0734(3) 0.0268(9) Uani 1 1 d . . . . .
C17 C -0.0552(4) -0.2869(3) 0.1583(2) 0.0238(9) Uani 1 1 d . . . . .
C18 C -0.1650(3) -0.3556(3) 0.0828(2) 0.0212(9) Uani 1 1 d . . . . .
C19 C -0.1792(4) -0.4673(3) 0.0276(3) 0.0276(10) Uani 1 1 d . . . . .
H19 H -0.121121 -0.501797 0.037775 0.033 Uiso 1 1 calc R U . . .
C20 C -0.2794(4) -0.5275(3) -0.0426(2) 0.0264(9) Uani 1 1 d . . . . .
H20 H -0.287924 -0.602121 -0.079108 0.032 Uiso 1 1 calc R U . . .
C21 C -0.3674(3) -0.4768(3) -0.0587(2) 0.0220(9) Uani 1 1 d . . . . .
C22 C -0.3541(4) -0.3658(3) -0.0033(3) 0.0284(10) Uani 1 1 d . . . . .
H22 H -0.413149 -0.331431 -0.012582 0.034 Uiso 1 1 calc R U . . .
C23 C -0.2521(4) -0.3057(3) 0.0665(3) 0.0276(10) Uani 1 1 d . . . . .
H23 H -0.242519 -0.230722 0.102591 0.033 Uiso 1 1 calc R U . . .
C24 C -0.4723(3) -0.5406(3) -0.1342(2) 0.0212(9) Uani 1 1 d . . . . .
C25 C -0.5955(3) -0.6628(3) -0.2525(2) 0.0217(9) Uani 1 1 d . . . . .
C26 C -0.6481(3) -0.7666(3) -0.3331(2) 0.0214(9) Uani 1 1 d . . . . .
C27 C -0.5836(4) -0.8472(3) -0.3611(2) 0.0255(9) Uani 1 1 d . . . . .
H27 H -0.505495 -0.834942 -0.328760 0.031 Uiso 1 1 calc R U . . .
C28 C -0.6339(3) -0.9460(3) -0.4369(2) 0.0243(9) Uani 1 1 d . . . . .
H28 H -0.589998 -0.999828 -0.454519 0.029 Uiso 1 1 calc R U . . .
C29 C -0.7503(3) -0.9650(3) -0.4867(2) 0.0220(9) Uani 1 1 d . . . . .
C30 C -0.8144(4) -0.8840(3) -0.4591(3) 0.0276(10) Uani 1 1 d . . . . .
H30 H -0.891362 -0.895400 -0.492235 0.033 Uiso 1 1 calc R U . . .
C31 C -0.7653(4) -0.7863(3) -0.3828(3) 0.0288(10) Uani 1 1 d . . . . .
H31 H -0.810492 -0.733410 -0.364307 0.035 Uiso 1 1 calc R U . . .
C32 C -0.8017(4) -1.0718(3) -0.5680(2) 0.0245(9) Uani 1 1 d . . . . .
C33 C 0.0147(4) 0.1560(3) 0.3035(3) 0.0358(11) Uani 1 1 d . . . . .
H33 H 0.093369 0.202487 0.299681 0.043 Uiso 1 1 calc R U . . .
C34 C -0.1301(4) 0.0159(4) 0.3037(3) 0.0382(11) Uani 1 1 d . . . . .
H34 H -0.171273 -0.055442 0.299786 0.046 Uiso 1 1 calc R U . . .
C35 C -0.1872(4) 0.0979(4) 0.3230(3) 0.0423(12) Uani 1 1 d . . . . .
H35 H -0.272753 0.093985 0.334042 0.051 Uiso 1 1 calc R U . . .
C36 C -0.1073(5) 0.2999(4) 0.3462(4) 0.0531(14) Uani 1 1 d . . . . .
H36A H -0.024813 0.349647 0.344180 0.064 Uiso 1 1 calc R U . . .
H36B H -0.127010 0.329331 0.406262 0.064 Uiso 1 1 calc R U . . .
C37 C -0.2116(4) 0.3000(4) 0.2870(3) 0.0478(13) Uani 1 1 d . . . . .
H37A H -0.286519 0.235094 0.275246 0.057 Uiso 1 1 calc R U . . .
H37B H -0.179958 0.291345 0.231172 0.057 Uiso 1 1 calc R U . . .
C38 C -0.2558(4) 0.4021(3) 0.3214(3) 0.0431(12) Uani 1 1 d . . . . .
H38A H -0.314243 0.398790 0.275192 0.052 Uiso 1 1 calc R U . . .
H38B H -0.304809 0.402445 0.369836 0.052 Uiso 1 1 calc R U . . .
C39 C -0.0844(4) 0.5516(3) 0.3011(3) 0.0284(10) Uani 1 1 d . . . . .
H39 H -0.104639 0.520312 0.240085 0.034 Uiso 1 1 calc R U . . .
C40 C -0.0913(4) 0.5771(4) 0.4375(3) 0.0439(12) Uani 1 1 d . . . . .
H40 H -0.114927 0.568785 0.488157 0.053 Uiso 1 1 calc R U . . .
C41 C 0.0054(4) 0.6610(4) 0.4329(3) 0.0388(11) Uani 1 1 d . . . . .
H41 H 0.060557 0.720810 0.481298 0.047 Uiso 1 1 calc R U . . .
C42 C 0.5167(4) 0.9317(4) 0.8532(3) 0.0417(12) Uani 1 1 d . . . . .
H42 H 0.583760 0.957964 0.825472 0.050 Uiso 1 1 calc R U . . .
C43 C 0.3216(5) 0.9538(5) 0.9212(4) 0.0633(16) Uani 1 1 d . . . . .
H43A H 0.325772 0.888710 0.928576 0.095 Uiso 1 1 calc R U . . .
H43B H 0.240335 0.936662 0.886481 0.095 Uiso 1 1 calc R U . . .
H43C H 0.327428 1.014132 0.977922 0.095 Uiso 1 1 calc R U . . .
C44 C 0.4384(5) 1.0850(4) 0.8610(4) 0.0562(15) Uani 1 1 d . . . . .
H44A H 0.507387 1.094781 0.826336 0.084 Uiso 1 1 calc R U . . .
H44B H 0.456681 1.150016 0.916436 0.084 Uiso 1 1 calc R U . . .
H44C H 0.357138 1.075325 0.829959 0.084 Uiso 1 1 calc R U . . .
Co1 Co 0.12432(5) -0.04372(4) 0.26195(3) 0.02256(15) Uani 1 1 d . . . . .
Co2 Co 0.13780(5) -0.25823(4) 0.29449(3) 0.02151(15) Uani 1 1 d . . . . .
N1 N 0.5670(3) 0.6119(3) 0.6928(2) 0.0344(9) Uani 1 1 d . . . . .
N2 N 0.6491(3) 0.6885(3) 0.7679(2) 0.0331(9) Uani 1 1 d . . . . .
H2 H 0.637801 0.750821 0.803415 0.040 Uiso 1 1 calc R U . . .
N3 N 0.7377(3) 0.5538(3) 0.7122(2) 0.0281(8) Uani 1 1 d . . . . .
N4 N -0.5693(3) -0.5042(3) -0.1497(2) 0.0265(8) Uani 1 1 d . . . . .
H4A H -0.579942 -0.440714 -0.116252 0.032 Uiso 1 1 calc R U . . .
N5 N -0.6492(3) -0.5808(2) -0.2254(2) 0.0259(8) Uani 1 1 d . . . . .
N6 N -0.4845(3) -0.6411(2) -0.1984(2) 0.0227(7) Uani 1 1 d . . . . .
N7 N -0.0034(3) 0.0520(3) 0.2907(2) 0.0280(8) Uani 1 1 d . . . . .
N8 N -0.0929(3) 0.1883(3) 0.3228(2) 0.0369(9) Uani 1 1 d . . . . .
N9 N -0.1475(3) 0.5069(3) 0.3523(2) 0.0321(9) Uani 1 1 d . . . . .
N10 N 0.0108(3) 0.6458(3) 0.3474(2) 0.0262(8) Uani 1 1 d . . . . .
N11 N 0.4295(3) 0.9870(3) 0.8766(2) 0.0402(10) Uani 1 1 d . . . . .
O1 O 0.2751(2) 0.0990(2) 0.32642(18) 0.0321(7) Uani 1 1 d . . . . .
O2 O 0.4434(3) 0.0372(2) 0.33751(19) 0.0382(8) Uani 1 1 d . . . . .
O3 O 1.1577(3) 0.9508(2) 1.13595(17) 0.0326(7) Uani 1 1 d . . . . .
O4 O 1.2389(3) 0.8072(2) 1.07241(18) 0.0362(7) Uani 1 1 d . . . . .
O5 O -0.0371(2) -0.1834(2) 0.19469(18) 0.0306(7) Uani 1 1 d . . . . .
O6 O 0.0105(2) -0.3381(2) 0.18025(17) 0.0300(7) Uani 1 1 d . . . . .
O7 O -0.7561(3) -1.1515(2) -0.58065(18) 0.0331(7) Uani 1 1 d . . . . .
O8 O -0.8919(2) -1.0835(2) -0.62484(17) 0.0294(7) Uani 1 1 d . . . . .
O9 O 0.2604(3) -0.1510(2) 0.24192(18) 0.0263(6) Uani 1 1 d D . . . .
O10 O 0.2457(3) -0.3655(2) 0.25684(19) 0.0286(7) Uani 1 1 d D . . . .
O11 O 0.3705(3) 0.6984(3) 0.9298(2) 0.0488(9) Uani 1 1 d D . . . .
O12 O 0.5167(3) 0.8481(3) 0.8651(2) 0.0487(9) Uani 1 1 d . . . . .
H11A H 0.411(3) 0.7516(13) 0.9170(15) 0.026(12) Uiso 1 1 d D . . . .
H11B H 0.326(2) 0.7269(19) 0.9698(14) 0.063(18) Uiso 1 1 d D . . . .
H10A H 0.3189(14) -0.355(2) 0.2376(18) 0.050(15) Uiso 1 1 d D . . . .
H10B H 0.236(3) -0.4229(13) 0.2671(16) 0.042(14) Uiso 1 1 d D . . . .
H9B H 0.326(2) -0.0922(19) 0.2647(18) 0.068(17) Uiso 1 1 d D . . . .
H9A H 0.258(4) -0.172(3) 0.1865(3) 0.073(18) Uiso 1 1 d D . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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
O2 C1 O1 124.8(3) . .
O2 C1 C2 119.8(3) . .
O1 C1 C2 115.4(3) . .
C7 C2 C3 118.3(3) . .
C7 C2 C1 120.8(3) . .
C3 C2 C1 120.8(3) . .
C4 C3 C2 120.5(4) . .
C5 C4 C3 121.1(3) . .
C4 C5 C6 118.4(3) . .
C4 C5 C8 121.5(3) . .
C6 C5 C8 120.0(3) . .
C7 C6 C5 120.3(4) . .
C2 C7 C6 121.3(4) . .
N1 C8 N3 114.1(3) . .
N1 C8 C5 123.1(3) . .
N3 C8 C5 122.8(3) . .
N3 C9 N2 109.5(3) . .
N3 C9 C10 124.8(3) . .
N2 C9 C10 125.7(3) . .
C15 C10 C11 119.1(3) . .
C15 C10 C9 122.9(3) . .
C11 C10 C9 117.9(3) . .
C12 C11 C10 120.6(4) . .
C11 C12 C13 121.1(4) . .
C12 C13 C14 118.8(4) . .
C12 C13 C16 120.7(4) . .
C14 C13 C16 120.5(4) . .
C13 C14 C15 120.8(4) . .
C10 C15 C14 119.6(4) . .
O4 C16 O3 125.2(3) . .
O4 C16 C13 117.3(4) . .
O3 C16 C13 117.6(3) . .
O5 C17 O6 125.1(3) . .
O5 C17 C18 117.0(3) . .
O6 C17 C18 117.8(3) . .
C23 C18 C19 118.9(3) . .
C23 C18 C17 119.3(3) . .
C19 C18 C17 121.8(3) . .
C20 C19 C18 120.5(3) . .
C19 C20 C21 120.4(3) . .
C22 C21 C20 119.2(3) . .
C22 C21 C24 120.6(3) . .
C20 C21 C24 120.2(3) . .
C21 C22 C23 119.9(3) . .
C18 C23 C22 121.1(3) . .
N6 C24 N4 109.0(3) . .
N6 C24 C21 126.3(3) . .
N4 C24 C21 124.7(3) . .
N5 C25 N6 113.5(3) . .
N5 C25 C26 123.2(3) . .
N6 C25 C26 123.3(3) . .
C27 C26 C31 118.8(3) . .
C27 C26 C25 120.7(3) . .
C31 C26 C25 120.5(3) . .
C26 C27 C28 120.8(3) . .
C27 C28 C29 120.2(3) . .
C30 C29 C28 119.0(3) . .
C30 C29 C32 122.1(3) . .
C28 C29 C32 119.0(3) . .
C31 C30 C29 120.8(3) . .
C30 C31 C26 120.4(3) . .
O7 C32 O8 119.6(3) . .
O7 C32 C29 119.4(3) . .
O8 C32 C29 121.0(3) . .
N7 C33 N8 112.5(4) . .
C35 C34 N7 110.7(4) . .
C34 C35 N8 105.6(4) . .
N8 C36 C37 113.4(4) . .
C36 C37 C38 115.3(4) . .
N9 C38 C37 113.1(3) . .
N10 C39 N9 112.2(4) . .
C41 C40 N9 106.0(4) . .
C40 C41 N10 110.5(4) . .
O12 C42 N11 125.6(5) . .
O1 Co1 N7 89.21(11) . .
O1 Co1 O5 176.25(10) . .
N7 Co1 O5 87.35(11) . .
O1 Co1 O3 93.51(11) . 1_444
N7 Co1 O3 98.56(12) . 1_444
O5 Co1 O3 85.53(11) . 1_444
O1 Co1 O8 93.38(10) . 1_666
N7 Co1 O8 97.37(12) . 1_666
O5 Co1 O8 88.55(10) . 1_666
O3 Co1 O8 162.71(10) 1_444 1_666
O1 Co1 O9 91.14(10) . .
N7 Co1 O9 174.69(12) . .
O5 Co1 O9 92.42(10) . .
O3 Co1 O9 86.71(10) 1_444 .
O8 Co1 O9 77.32(10) 1_666 .
O10 Co2 O6 95.29(11) . .
O10 Co2 N10 92.29(12) . 1_545
O6 Co2 N10 89.07(12) . 1_545
O10 Co2 O7 97.41(11) . 1_666
O6 Co2 O7 167.30(10) . 1_666
N10 Co2 O7 90.81(12) 1_545 1_666
O10 Co2 O9 91.85(12) . .
O6 Co2 O9 90.24(11) . .
N10 Co2 O9 175.85(11) 1_545 .
O7 Co2 O9 88.95(11) 1_666 .
O10 Co2 O8 153.28(10) . 1_666
O6 Co2 O8 108.39(9) . 1_666
N10 Co2 O8 100.09(11) 1_545 1_666
O7 Co2 O8 59.15(9) 1_666 1_666
O9 Co2 O8 76.26(10) . 1_666
C8 N1 N2 102.7(3) . .
C9 N2 N1 110.2(3) . .
C9 N3 C8 103.6(3) . .
C24 N4 N5 111.0(3) . .
C25 N5 N4 102.7(3) . .
C24 N6 C25 103.8(3) . .
C33 N7 C34 104.6(3) . .
C33 N7 Co1 130.7(3) . .
C34 N7 Co1 124.6(3) . .
C33 N8 C35 106.6(3) . .
C33 N8 C36 127.9(4) . .
C35 N8 C36 125.4(4) . .
C39 N9 C40 106.8(4) . .
C39 N9 C38 125.7(4) . .
C40 N9 C38 127.5(4) . .
C39 N10 C41 104.5(4) . .
C39 N10 Co2 125.4(3) . 1_565
C41 N10 Co2 130.2(3) . 1_565
C42 N11 C44 121.7(4) . .
C42 N11 C43 121.7(4) . .
C44 N11 C43 116.6(4) . .
C1 O1 Co1 129.3(2) . .
C16 O3 Co1 119.9(3) . 1_666
C17 O5 Co1 134.7(2) . .
C17 O6 Co2 120.7(2) . .
C32 O7 Co2 96.4(2) . 1_444
C32 O8 Co1 129.5(2) . 1_444
C32 O8 Co2 84.7(2) . 1_444
Co1 O8 Co2 91.73(10) 1_444 1_444
Co2 O9 Co1 93.51(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.241(4) .
C1 O1 1.271(4) .
C1 C2 1.501(5) .
C2 C7 1.379(5) .
C2 C3 1.394(5) .
C3 C4 1.386(5) .
C4 C5 1.380(5) .
C5 C6 1.394(5) .
C5 C8 1.469(5) .
C6 C7 1.386(5) .
C8 N1 1.318(5) .
C8 N3 1.369(4) .
C9 N3 1.326(5) .
C9 N2 1.341(5) .
C9 C10 1.469(5) .
C10 C15 1.382(5) .
C10 C11 1.388(5) .
C11 C12 1.372(5) .
C12 C13 1.374(5) .
C13 C14 1.381(5) .
C13 C16 1.507(5) .
C14 C15 1.397(5) .
C16 O4 1.255(4) .
C16 O3 1.263(4) .
C17 O5 1.249(4) .
C17 O6 1.263(4) .
C17 C18 1.509(5) .
C18 C23 1.381(5) .
C18 C19 1.391(5) .
C19 C20 1.386(5) .
C20 C21 1.396(5) .
C21 C22 1.387(5) .
C21 C24 1.472(5) .
C22 C23 1.395(5) .
C24 N6 1.327(4) .
C24 N4 1.335(4) .
C25 N5 1.319(4) .
C25 N6 1.377(4) .
C25 C26 1.466(5) .
C26 C27 1.384(5) .
C26 C31 1.400(5) .
C27 C28 1.388(5) .
C28 C29 1.398(5) .
C29 C30 1.385(5) .
C29 C32 1.491(5) .
C30 C31 1.384(5) .
C32 O7 1.255(4) .
C32 O8 1.282(4) .
C33 N7 1.307(5) .
C33 N8 1.341(5) .
C34 C35 1.350(5) .
C34 N7 1.367(5) .
C35 N8 1.370(5) .
C36 N8 1.467(5) .
C36 C37 1.489(6) .
C37 C38 1.490(6) .
C38 N9 1.469(5) .
C39 N10 1.328(5) .
C39 N9 1.334(5) .
C40 C41 1.352(6) .
C40 N9 1.371(5) .
C41 N10 1.365(5) .
C42 O12 1.239(5) .
C42 N11 1.324(5) .
C43 N11 1.453(6) .
C44 N11 1.446(6) .
Co1 O1 2.033(2) .
Co1 N7 2.074(3) .
Co1 O5 2.083(2) .
Co1 O3 2.119(3) 1_444
Co1 O8 2.172(3) 1_666
Co1 O9 2.274(3) .
Co2 O10 2.019(2) .
Co2 O6 2.040(2) .
Co2 N10 2.090(3) 1_545
Co2 O7 2.091(3) 1_666
Co2 O9 2.164(3) .
Co2 O8 2.331(3) 1_666
N1 N2 1.366(4) .
N4 N5 1.361(4) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O9 H9A O4 0.8501(11) 1.817(11) 2.653(4) 168(5) 1_444 yes
O9 H9A O3 0.8501(11) 2.61(5) 3.018(4) 110(4) 1_444 yes
O9 H9B O2 0.8500(11) 1.794(8) 2.626(4) 165(3) . yes
O9 H9B O1 0.8500(11) 2.60(4) 3.081(4) 117(3) . yes
O10 H10B N3 0.8500(10) 2.045(9) 2.875(4) 165(3) 2_656 yes
O10 H10A N6 0.8500(10) 1.907(8) 2.744(4) 168(3) 2_545 yes
O11 H11B O4 0.8500(10) 2.024(6) 2.870(4) 174(3) 1_455 yes
O11 H11A O12 0.8500(11) 1.981(7) 2.815(5) 167(2) . yes
N4 H4A O11 0.86 1.97 2.803(4) 164.3 1_444 yes
N2 H2 O12 0.86 2.09 2.876(4) 151.4 . yes
C39 H39 O6 0.93 2.57 3.018(5) 110.3 1_565 yes
C39 H39 O6 0.93 2.57 3.018(5) 110.3 1_565 yes
N2 H2 O12 0.86 2.09 2.876(4) 151.4 . yes
N4 H4A O11 0.86 1.97 2.803(4) 164.3 1_444 yes
O11 H11A O12 0.8500(11) 1.981(7) 2.815(5) 167(2) . yes
O11 H11B O4 0.8500(10) 2.024(6) 2.870(4) 174(3) 1_455 yes
O10 H10A N6 0.8500(10) 1.907(8) 2.744(4) 168(3) 2_545 yes
O10 H10B N3 0.8500(10) 2.045(9) 2.875(4) 165(3) 2_656 yes
O9 H9B O1 0.8500(11) 2.60(4) 3.081(4) 117(3) . yes
O9 H9B O2 0.8500(11) 1.794(8) 2.626(4) 165(3) . yes
O9 H9A O3 0.8501(11) 2.61(5) 3.018(4) 110(4) 1_444 yes
O9 H9A O4 0.8501(11) 1.817(11) 2.653(4) 168(5) 1_444 yes
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O2 C1 C2 C7 -173.7(4) . . . .
O1 C1 C2 C7 5.2(6) . . . .
O2 C1 C2 C3 2.3(6) . . . .
O1 C1 C2 C3 -178.7(4) . . . .
C7 C2 C3 C4 0.1(6) . . . .
C1 C2 C3 C4 -176.1(4) . . . .
C2 C3 C4 C5 1.3(7) . . . .
C3 C4 C5 C6 -1.7(7) . . . .
C3 C4 C5 C8 175.0(4) . . . .
C4 C5 C6 C7 0.7(7) . . . .
C8 C5 C6 C7 -176.0(4) . . . .
C3 C2 C7 C6 -1.0(7) . . . .
C1 C2 C7 C6 175.1(4) . . . .
C5 C6 C7 C2 0.6(7) . . . .
C4 C5 C8 N1 176.6(4) . . . .
C6 C5 C8 N1 -6.7(7) . . . .
C4 C5 C8 N3 -5.8(7) . . . .
C6 C5 C8 N3 170.8(4) . . . .
N3 C9 C10 C15 174.6(4) . . . .
N2 C9 C10 C15 -7.4(7) . . . .
N3 C9 C10 C11 -7.7(6) . . . .
N2 C9 C10 C11 170.3(4) . . . .
C15 C10 C11 C12 -0.9(7) . . . .
C9 C10 C11 C12 -178.8(4) . . . .
C10 C11 C12 C13 2.0(7) . . . .
C11 C12 C13 C14 -0.6(7) . . . .
C11 C12 C13 C16 175.4(4) . . . .
C12 C13 C14 C15 -1.9(7) . . . .
C16 C13 C14 C15 -177.9(4) . . . .
C11 C10 C15 C14 -1.6(7) . . . .
C9 C10 C15 C14 176.2(4) . . . .
C13 C14 C15 C10 3.0(7) . . . .
C12 C13 C16 O4 7.7(6) . . . .
C14 C13 C16 O4 -176.3(4) . . . .
C12 C13 C16 O3 -171.3(4) . . . .
C14 C13 C16 O3 4.6(6) . . . .
O5 C17 C18 C23 -10.2(5) . . . .
O6 C17 C18 C23 169.3(4) . . . .
O5 C17 C18 C19 168.2(4) . . . .
O6 C17 C18 C19 -12.3(6) . . . .
C23 C18 C19 C20 -0.1(6) . . . .
C17 C18 C19 C20 -178.5(4) . . . .
C18 C19 C20 C21 0.0(6) . . . .
C19 C20 C21 C22 -0.6(6) . . . .
C19 C20 C21 C24 179.0(4) . . . .
C20 C21 C22 C23 1.3(6) . . . .
C24 C21 C22 C23 -178.3(4) . . . .
C19 C18 C23 C22 0.9(6) . . . .
C17 C18 C23 C22 179.3(4) . . . .
C21 C22 C23 C18 -1.5(6) . . . .
C22 C21 C24 N6 170.1(4) . . . .
C20 C21 C24 N6 -9.5(6) . . . .
C22 C21 C24 N4 -8.1(6) . . . .
C20 C21 C24 N4 172.3(4) . . . .
N5 C25 C26 C27 176.3(4) . . . .
N6 C25 C26 C27 -2.9(6) . . . .
N5 C25 C26 C31 -4.3(6) . . . .
N6 C25 C26 C31 176.5(4) . . . .
C31 C26 C27 C28 -0.1(6) . . . .
C25 C26 C27 C28 179.3(4) . . . .
C26 C27 C28 C29 0.7(6) . . . .
C27 C28 C29 C30 -0.2(6) . . . .
C27 C28 C29 C32 179.7(4) . . . .
C28 C29 C30 C31 -0.8(6) . . . .
C32 C29 C30 C31 179.2(4) . . . .
C29 C30 C31 C26 1.5(6) . . . .
C27 C26 C31 C30 -1.0(6) . . . .
C25 C26 C31 C30 179.6(4) . . . .
C30 C29 C32 O7 -165.5(4) . . . .
C28 C29 C32 O7 14.5(6) . . . .
C30 C29 C32 O8 14.2(6) . . . .
C28 C29 C32 O8 -165.8(4) . . . .
N7 C34 C35 N8 -0.6(5) . . . .
N8 C36 C37 C38 163.5(4) . . . .
C36 C37 C38 N9 50.7(6) . . . .
N9 C40 C41 N10 0.4(5) . . . .
N3 C8 N1 N2 0.1(5) . . . .
C5 C8 N1 N2 177.9(4) . . . .
N3 C9 N2 N1 0.0(5) . . . .
C10 C9 N2 N1 -178.2(4) . . . .
C8 N1 N2 C9 -0.1(5) . . . .
N2 C9 N3 C8 0.0(5) . . . .
C10 C9 N3 C8 178.3(4) . . . .
N1 C8 N3 C9 -0.1(5) . . . .
C5 C8 N3 C9 -177.9(4) . . . .
N6 C24 N4 N5 0.2(5) . . . .
C21 C24 N4 N5 178.6(4) . . . .
N6 C25 N5 N4 -1.0(4) . . . .
C26 C25 N5 N4 179.8(4) . . . .
C24 N4 N5 C25 0.5(4) . . . .
N4 C24 N6 C25 -0.7(4) . . . .
C21 C24 N6 C25 -179.1(4) . . . .
N5 C25 N6 C24 1.1(5) . . . .
C26 C25 N6 C24 -179.7(4) . . . .
N8 C33 N7 C34 -0.8(5) . . . .
N8 C33 N7 Co1 -178.5(3) . . . .
C35 C34 N7 C33 0.8(5) . . . .
C35 C34 N7 Co1 178.8(3) . . . .
N7 C33 N8 C35 0.4(5) . . . .
N7 C33 N8 C36 176.1(4) . . . .
C34 C35 N8 C33 0.1(5) . . . .
C34 C35 N8 C36 -175.7(4) . . . .
C37 C36 N8 C33 123.1(5) . . . .
C37 C36 N8 C35 -62.1(7) . . . .
N10 C39 N9 C40 0.9(4) . . . .
N10 C39 N9 C38 -178.9(3) . . . .
C41 C40 N9 C39 -0.8(5) . . . .
C41 C40 N9 C38 179.0(4) . . . .
C37 C38 N9 C39 79.9(5) . . . .
C37 C38 N9 C40 -99.8(5) . . . .
N9 C39 N10 C41 -0.6(4) . . . .
N9 C39 N10 Co2 178.4(2) . . . 1_565
C40 C41 N10 C39 0.1(5) . . . .
C40 C41 N10 Co2 -178.8(3) . . . 1_565
O12 C42 N11 C44 179.2(4) . . . .
O12 C42 N11 C43 0.7(7) . . . .
O2 C1 O1 Co1 24.5(6) . . . .
C2 C1 O1 Co1 -154.4(3) . . . .
O4 C16 O3 Co1 -62.2(5) . . . 1_666
C13 C16 O3 Co1 116.8(3) . . . 1_666
O6 C17 O5 Co1 28.5(6) . . . .
C18 C17 O5 Co1 -152.0(3) . . . .
O5 C17 O6 Co2 10.8(5) . . . .
C18 C17 O6 Co2 -168.7(2) . . . .
O8 C32 O7 Co2 4.3(4) . . . 1_444
C29 C32 O7 Co2 -176.0(3) . . . 1_444
O7 C32 O8 Co1 -91.7(4) . . . 1_444
C29 C32 O8 Co1 88.6(4) . . . 1_444
O7 C32 O8 Co2 -3.8(4) . . . 1_444
C29 C32 O8 Co2 176.5(4) . . . 1_444
