#------------------------------------------------------------------------------
#$Date: 2025-08-19 13:43:10 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301803 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/20/64/2206448.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2206448
loop_
_publ_author_name
'Houser, Robert P.'
'Cheng, Deping'
_publ_section_title
;Diaquatetrakis(1H-imidazole)copper(II)
 bis[tris(1H-imidazole)(pyridine-2,4,6-tricarboxylato-κ³N,O²:O⁶)cuprate(II)]
 dihydrate
;
_journal_coeditor_code           HG6216
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1649
_journal_page_last               m1651
_journal_paper_doi               10.1107/S1600536805023780
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac
'[Cu (C3 H4 N2)4 (H2 O)2] [Cu (C8 H2 N O6) (C3 H4 N2)3]2, 2H2 O'
_chemical_formula_moiety
'C12 H20 Cu N8 O2 2+, 2C17 H14 Cu1 N7 O6 -, 2H2 O'
_chemical_formula_sum            'C46 H52 Cu3 N22 O16'
_chemical_formula_weight         1359.72
_chemical_name_systematic
;
Diaquatetrakis(1H-imidazole)copper(II)
bis[tris(1H-imidazole)(pyridine-2,4,6-tricarboxylato-
κ³N,O²:O⁶)cuprate(II)] dihydrate
;
_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
_cell_angle_alpha                109.9200(10)
_cell_angle_beta                 102.5990(10)
_cell_angle_gamma                98.4440(10)
_cell_formula_units_Z            1
_cell_length_a                   8.7101(6)
_cell_length_b                   11.8947(8)
_cell_length_c                   15.1194(10)
_cell_measurement_reflns_used    5941
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.82
_cell_volume                     1394.87(16)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      143(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       ω
_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  0.0134
_diffrn_reflns_av_sigmaI/netI    0.0171
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13967
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.49
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.223
_exptl_absorpt_correction_T_max  0.6748
_exptl_absorpt_correction_T_min  0.5311
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             697
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.544
_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     410
_refine_ls_number_reflns         5985
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0250
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0379P)²+0.8171P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0692
_refine_ls_wR_factor_ref         0.0696
_reflns_number_gt                5821
_reflns_number_total             5985
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hg6216.cif
_cod_data_source_block           I
_cod_database_code               2206448
_cod_database_fobs_code          2206448
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
Cu1 0.5000 0.5000 0.5000 0.01543(7) Uani d S 1 Cu
Cu2 0.51739(2) 0.826185(15) 0.184665(12) 0.01487(6) Uani d . 1 Cu
O1 0.25464(16) 0.57696(12) 0.45024(11) 0.0347(3) Uani d D 1 O
O2 0.59710(13) 0.96655(9) 0.36311(8) 0.0186(2) Uani d . 1 O
O3 0.72576(15) 1.16332(10) 0.45614(8) 0.0248(2) Uani d . 1 O
O4 0.98871(13) 1.41727(10) 0.30003(8) 0.0226(2) Uani d . 1 O
O5 0.98279(16) 1.32338(11) 0.14304(9) 0.0348(3) Uani d . 1 O
O6 0.75496(13) 0.86860(10) -0.01712(8) 0.0213(2) Uani d . 1 O
O7 0.53985(14) 0.79567(10) 0.02435(8) 0.0228(2) Uani d . 1 O
N1 0.49013(15) 0.41641(11) 0.35890(9) 0.0181(2) Uani d . 1 N
N2 0.39676(17) 0.30269(12) 0.20098(9) 0.0225(3) Uani d . 1 N
H2A 0.3302 0.2501 0.1442 0.027 Uiso calc R 1 H
N3 0.35683(15) 0.34663(11) 0.49690(9) 0.0174(2) Uani d . 1 N
N4 0.29333(17) 0.18845(13) 0.53657(10) 0.0249(3) Uani d . 1 N
H4A 0.3043 0.1299 0.5589 0.030 Uiso calc R 1 H
N5 0.65755(14) 0.99053(11) 0.20271(8) 0.0134(2) Uani d . 1 N
N6 0.37761(15) 0.65750(11) 0.14108(10) 0.0191(2) Uani d . 1 N
N7 0.20233(17) 0.49456(12) 0.12606(10) 0.0250(3) Uani d . 1 N
H7A 0.1351 0.4455 0.1405 0.030 Uiso calc R 1 H
N8 0.72119(16) 0.76927(11) 0.22049(9) 0.0188(2) Uani d . 1 N
N9 0.97666(17) 0.76968(13) 0.27530(11) 0.0254(3) Uani d . 1 N
H9A 1.0827 0.7962 0.2991 0.030 Uiso calc R 1 H
N10 0.31727(15) 0.89172(11) 0.16579(9) 0.0183(2) Uani d . 1 N
N11 0.07785(16) 0.90624(13) 0.09285(10) 0.0233(3) Uani d . 1 N
H11A -0.0176 0.8873 0.0499 0.028 Uiso calc R 1 H
C1 0.60809(19) 0.43574(15) 0.31446(11) 0.0231(3) Uani d . 1 C
H1A 0.7129 0.4895 0.3470 0.028 Uiso calc R 1 H
C2 0.55040(19) 0.36533(14) 0.21642(11) 0.0218(3) Uani d . 1 C
H2B 0.6063 0.3609 0.1684 0.026 Uiso calc R 1 H
C3 0.3652(2) 0.33548(15) 0.28781(11) 0.0243(3) Uani d . 1 C
H3A 0.2656 0.3045 0.2971 0.029 Uiso calc R 1 H
C4 0.19010(19) 0.30826(15) 0.47134(12) 0.0247(3) Uani d . 1 C
H4B 0.1153 0.3445 0.4414 0.030 Uiso calc R 1 H
C5 0.1501(2) 0.21029(16) 0.49594(13) 0.0287(4) Uani d . 1 C
H5A 0.0440 0.1660 0.4868 0.034 Uiso calc R 1 H
C6 0.41392(19) 0.27226(14) 0.53630(11) 0.0215(3) Uani d . 1 C
H6A 0.5259 0.2775 0.5612 0.026 Uiso calc R 1 H
C7 0.67275(17) 1.07290(13) 0.37669(10) 0.0154(3) Uani d . 1 C
C8 0.70777(16) 1.09070(12) 0.28735(10) 0.0139(3) Uani d . 1 C
C9 0.79741(17) 1.20195(12) 0.29493(10) 0.0153(3) Uani d . 1 C
H9B 0.8295 1.2718 0.3551 0.018 Uiso calc R 1 H
C10 0.83973(17) 1.20999(13) 0.21316(10) 0.0151(3) Uani d . 1 C
C11 0.94588(17) 1.32837(13) 0.21947(11) 0.0180(3) Uani d . 1 C
C12 0.79171(17) 1.10484(13) 0.12708(10) 0.0159(3) Uani d . 1 C
H12A 0.8201 1.1071 0.0704 0.019 Uiso calc R 1 H
C13 0.70183(17) 0.99636(13) 0.12442(10) 0.0149(3) Uani d . 1 C
C14 0.65919(17) 0.87571(13) 0.03563(10) 0.0165(3) Uani d . 1 C
C15 0.3464(2) 0.56921(15) 0.04813(12) 0.0272(3) Uani d . 1 C
H15A 0.3930 0.5775 -0.0012 0.033 Uiso calc R 1 H
C16 0.2376(2) 0.46796(15) 0.03866(13) 0.0325(4) Uani d . 1 C
H16A 0.1946 0.3934 -0.0178 0.039 Uiso calc R 1 H
C17 0.28836(19) 0.60872(14) 0.18584(12) 0.0215(3) Uani d . 1 C
H17A 0.2859 0.6493 0.2514 0.026 Uiso calc R 1 H
C18 0.7317(2) 0.65283(14) 0.21557(13) 0.0251(3) Uani d . 1 C
H18A 0.6422 0.5836 0.1919 0.030 Uiso calc R 1 H
C19 0.8885(2) 0.65197(15) 0.24959(14) 0.0291(4) Uani d . 1 C
H19A 0.9293 0.5839 0.2546 0.035 Uiso calc R 1 H
C20 0.87247(19) 0.83670(15) 0.25770(12) 0.0231(3) Uani d . 1 C
H20A 0.9029 0.9219 0.2703 0.028 Uiso calc R 1 H
C21 0.2910(2) 1.00286(15) 0.21931(13) 0.0253(3) Uani d . 1 C
H21A 0.3647 1.0634 0.2783 0.030 Uiso calc R 1 H
C22 0.1434(2) 1.01220(16) 0.17465(14) 0.0285(3) Uani d . 1 C
H22A 0.0950 1.0793 0.1961 0.034 Uiso calc R 1 H
C23 0.18561(19) 0.83619(15) 0.08996(11) 0.0212(3) Uani d . 1 C
H23A 0.1696 0.7572 0.0401 0.025 Uiso calc R 1 H
O8 0.70187(15) 1.14280(12) 0.62368(9) 0.0289(3) Uani d D 1 O
H1D 0.173(2) 0.5344(19) 0.4025(14) 0.043(6) Uiso d D 1 H
H1E 0.238(3) 0.6432(16) 0.4819(15) 0.037(6) Uiso d D 1 H
H8D 0.696(3) 1.128(2) 0.5626(13) 0.061(8) Uiso d D 1 H
H8E 0.609(2) 1.103(2) 0.6229(19) 0.057(8) Uiso d D 1 H
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'
Cu Cu 0.3201 1.2651 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Cu1 N1 . 2_666 180.0 ?
N1 Cu1 N3 . 2_666 88.49(5) ?
N1 Cu1 N3 2_666 2_666 91.51(5) ?
N1 Cu1 N3 . . 91.51(5) ?
N1 Cu1 N3 2_666 . 88.49(5) ?
N3 Cu1 N3 2_666 . 180.0 ?
N1 Cu1 O1 . . 90.23(5) ?
N1 Cu1 O1 2_666 . 89.77(5) ?
N3 Cu1 O1 2_666 . 89.39(5) ?
N3 Cu1 O1 . . 90.61(5) ?
N6 Cu2 N10 . . 89.63(5) ?
N6 Cu2 N8 . . 92.00(5) ?
N10 Cu2 N8 . . 173.35(5) ?
N6 Cu2 N5 . . 169.50(5) ?
N10 Cu2 N5 . . 90.33(5) ?
N8 Cu2 N5 . . 89.23(5) ?
N6 Cu2 O7 . . 93.31(5) y
N10 Cu2 O7 . . 94.16(5) ?
N8 Cu2 O7 . . 92.18(5) ?
N5 Cu2 O7 . . 76.23(4) y
N6 Cu2 O2 . . 119.06(4) y
N10 Cu2 O2 . . 87.92(4) ?
N8 Cu2 O2 . . 85.66(4) ?
N5 Cu2 O2 . . 71.42(4) y
O7 Cu2 O2 . . 147.60(3) y
Cu1 O1 H1D . . 124.0(16) ?
Cu1 O1 H1E . . 125.2(16) ?
H1D O1 H1E . . 110(2) ?
C7 O2 Cu2 . . 110.93(8) ?
C14 O7 Cu2 . . 106.16(9) ?
C3 N1 C1 . . 105.62(13) ?
C3 N1 Cu1 . . 126.84(11) ?
C1 N1 Cu1 . . 127.45(10) ?
C3 N2 C2 . . 107.60(13) ?
C3 N2 H2A . . 126.2 ?
C2 N2 H2A . . 126.2 ?
C6 N3 C4 . . 105.82(13) ?
C6 N3 Cu1 . . 122.95(11) ?
C4 N3 Cu1 . . 130.45(10) ?
C6 N4 C5 . . 107.73(13) ?
C6 N4 H4A . . 126.1 ?
C5 N4 H4A . . 126.1 ?
C13 N5 C8 . . 119.13(12) ?
C13 N5 Cu2 . . 116.74(9) ?
C8 N5 Cu2 . . 124.12(9) ?
C17 N6 C15 . . 106.11(12) ?
C17 N6 Cu2 . . 130.87(11) ?
C15 N6 Cu2 . . 122.82(10) ?
C17 N7 C16 . . 107.74(13) ?
C17 N7 H7A . . 126.1 ?
C16 N7 H7A . . 126.1 ?
C20 N8 C18 . . 105.21(13) ?
C20 N8 Cu2 . . 127.52(11) ?
C18 N8 Cu2 . . 127.21(11) ?
C20 N9 C19 . . 107.66(14) ?
C20 N9 H9A . . 126.2 ?
C19 N9 H9A . . 126.2 ?
C23 N10 C21 . . 105.72(13) ?
C23 N10 Cu2 . . 124.37(11) ?
C21 N10 Cu2 . . 129.65(11) ?
C23 N11 C22 . . 107.49(13) ?
C23 N11 H11A . . 126.3 ?
C22 N11 H11A . . 126.3 ?
C2 C1 N1 . . 109.08(14) ?
C2 C1 H1A . . 125.5 ?
N1 C1 H1A . . 125.5 ?
N2 C2 C1 . . 106.33(13) ?
N2 C2 H2B . . 126.8 ?
C1 C2 H2B . . 126.8 ?
N1 C3 N2 . . 111.36(14) ?
N1 C3 H3A . . 124.3 ?
N2 C3 H3A . . 124.3 ?
C5 C4 N3 . . 109.13(14) ?
C5 C4 H4B . . 125.4 ?
N3 C4 H4B . . 125.4 ?
C4 C5 N4 . . 106.18(14) ?
C4 C5 H5A . . 126.9 ?
N4 C5 H5A . . 126.9 ?
N3 C6 N4 . . 111.14(14) ?
N3 C6 H6A . . 124.4 ?
N4 C6 H6A . . 124.4 ?
O3 C7 O2 . . 126.56(13) ?
O3 C7 C8 . . 116.77(12) ?
O2 C7 C8 . . 116.63(12) ?
N5 C8 C9 . . 122.01(12) ?
N5 C8 C7 . . 116.36(11) ?
C9 C8 C7 . . 121.46(12) ?
C8 C9 C10 . . 119.23(13) ?
C8 C9 H9B . . 120.4 ?
C10 C9 H9B . . 120.4 ?
C12 C10 C9 . . 118.22(12) ?
C12 C10 C11 . . 120.54(12) ?
C9 C10 C11 . . 121.10(12) ?
O4 C11 O5 . . 127.51(13) ?
O4 C11 C10 . . 116.79(13) ?
O5 C11 C10 . . 115.68(13) ?
C13 C12 C10 . . 119.62(13) ?
C13 C12 H12A . . 120.2 ?
C10 C12 H12A . . 120.2 ?
N5 C13 C12 . . 121.70(13) ?
N5 C13 C14 . . 116.20(12) ?
C12 C13 C14 . . 121.94(12) ?
O7 C14 O6 . . 127.70(13) ?
O7 C14 C13 . . 117.59(13) ?
O6 C14 C13 . . 114.68(12) ?
C16 C15 N6 . . 108.73(14) ?
C16 C15 H15A . . 125.6 ?
N6 C15 H15A . . 125.6 ?
C15 C16 N7 . . 106.62(14) ?
C15 C16 H16A . . 126.7 ?
N7 C16 H16A . . 126.7 ?
N6 C17 N7 . . 110.81(14) ?
N6 C17 H17A . . 124.6 ?
N7 C17 H17A . . 124.6 ?
C19 C18 N8 . . 109.82(14) ?
C19 C18 H18A . . 125.1 ?
N8 C18 H18A . . 125.1 ?
C18 C19 N9 . . 105.89(14) ?
C18 C19 H19A . . 127.1 ?
N9 C19 H19A . . 127.1 ?
N8 C20 N9 . . 111.42(14) ?
N8 C20 H20A . . 124.3 ?
N9 C20 H20A . . 124.3 ?
C22 C21 N10 . . 109.25(15) ?
C22 C21 H21A . . 125.4 ?
N10 C21 H21A . . 125.4 ?
C21 C22 N11 . . 106.54(15) ?
C21 C22 H22A . . 126.7 ?
N11 C22 H22A . . 126.7 ?
N10 C23 N11 . . 111.00(14) ?
N10 C23 H23A . . 124.5 ?
N11 C23 H23A . . 124.5 ?
H8D O8 H8E . . 105(2) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 N1 . 1.9991(12) ?
Cu1 N1 2_666 1.9991(12) ?
Cu1 N3 2_666 2.0331(12) ?
Cu1 N3 . 2.0331(12) ?
Cu1 O1 . 2.5127(13) ?
Cu2 N6 . 1.9935(12) y
Cu2 N10 . 2.0152(13) y
Cu2 N8 . 2.0214(13) y
Cu2 N5 . 2.0437(12) y
Cu2 O7 . 2.3819(11) y
Cu2 O2 . 2.5143(11) y
O1 H1D . 0.839(16) ?
O1 H1E . 0.824(15) ?
O2 C7 . 1.2633(17) ?
O3 C7 . 1.2429(18) ?
O4 C11 . 1.2447(18) ?
O5 C11 . 1.2503(19) ?
O6 C14 . 1.2666(18) ?
O7 C14 . 1.2399(18) ?
N1 C3 . 1.320(2) ?
N1 C1 . 1.377(2) ?
N2 C3 . 1.338(2) ?
N2 C2 . 1.361(2) ?
N2 H2A . 0.8800 ?
N3 C6 . 1.320(2) ?
N3 C4 . 1.381(2) ?
N4 C6 . 1.339(2) ?
N4 C5 . 1.368(2) ?
N4 H4A . 0.8800 ?
N5 C13 . 1.3423(18) ?
N5 C8 . 1.3463(17) ?
N6 C17 . 1.3280(19) ?
N6 C15 . 1.377(2) ?
N7 C17 . 1.339(2) ?
N7 C16 . 1.364(2) ?
N7 H7A . 0.8800 ?
N8 C20 . 1.325(2) ?
N8 C18 . 1.3791(19) ?
N9 C20 . 1.335(2) ?
N9 C19 . 1.373(2) ?
N9 H9A . 0.8800 ?
N10 C23 . 1.324(2) ?
N10 C21 . 1.377(2) ?
N11 C23 . 1.342(2) ?
N11 C22 . 1.365(2) ?
N11 H11A . 0.8800 ?
C1 C2 . 1.363(2) ?
C1 H1A . 0.9500 ?
C2 H2B . 0.9500 ?
C3 H3A . 0.9500 ?
C4 C5 . 1.360(2) ?
C4 H4B . 0.9500 ?
C5 H5A . 0.9500 ?
C6 H6A . 0.9500 ?
C7 C8 . 1.5225(18) ?
C8 C9 . 1.3885(19) ?
C9 C10 . 1.3937(19) ?
C9 H9B . 0.9500 ?
C10 C12 . 1.3902(19) ?
C10 C11 . 1.5279(19) ?
C12 C13 . 1.3906(19) ?
C12 H12A . 0.9500 ?
C13 C14 . 1.5208(19) ?
C15 C16 . 1.363(2) ?
C15 H15A . 0.9500 ?
C16 H16A . 0.9500 ?
C17 H17A . 0.9500 ?
C18 C19 . 1.354(2) ?
C18 H18A . 0.9500 ?
C19 H19A . 0.9500 ?
C20 H20A . 0.9500 ?
C21 C22 . 1.355(2) ?
C21 H21A . 0.9500 ?
C22 H22A . 0.9500 ?
C23 H23A . 0.9500 ?
O8 H8D . 0.868(16) ?
O8 H8E . 0.870(16) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N2 H2A O6 2_665 0.88 1.86 2.7152(16) 164
N4 H4A O2 2_666 0.88 2.05 2.8986(17) 161
N7 H7A O5 1_445 0.88 1.83 2.7009(17) 168
N9 H9A O8 2_776 0.88 1.86 2.7297(19) 167
N11 H11A O6 1_455 0.88 1.96 2.8209(17) 166
O1 H1D O4 1_445 0.839(16) 1.925(16) 2.7576(17) 171(2)
O1 H1E O3 2_676 0.824(15) 2.112(17) 2.8873(17) 157(2)
O8 H8D O3 . 0.868(16) 1.854(18) 2.6750(16) 157(3)
O8 H8E O2 2_676 0.870(16) 1.951(17) 2.8146(16) 172(3)
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_site_symmetry_1
_geom_torsion
N6 Cu2 O2 C7 . -174.04(9)
N10 Cu2 O2 C7 . -85.61(10)
N8 Cu2 O2 C7 . 96.09(10)
N5 Cu2 O2 C7 . 5.44(9)
O7 Cu2 O2 C7 . 8.88(13)
N6 Cu2 O7 C14 . -161.45(10)
N10 Cu2 O7 C14 . 108.67(10)
N8 Cu2 O7 C14 . -69.32(10)
N5 Cu2 O7 C14 . 19.35(10)
O2 Cu2 O7 C14 . 16.00(14)
N3 Cu1 N1 C3 2_666 -144.63(14)
N3 Cu1 N1 C3 . 35.37(14)
O1 Cu1 N1 C3 . -55.24(14)
N3 Cu1 N1 C1 2_666 31.58(13)
N3 Cu1 N1 C1 . -148.42(13)
O1 Cu1 N1 C1 . 120.96(13)
N1 Cu1 N3 C6 . 103.94(12)
N1 Cu1 N3 C6 2_666 -76.06(12)
O1 Cu1 N3 C6 . -165.82(12)
N1 Cu1 N3 C4 . -87.63(14)
N1 Cu1 N3 C4 2_666 92.37(14)
O1 Cu1 N3 C4 . 2.61(14)
N6 Cu2 N5 C13 . -9.9(3)
N10 Cu2 N5 C13 . -99.65(10)
N8 Cu2 N5 C13 . 86.99(11)
O7 Cu2 N5 C13 . -5.44(10)
O2 Cu2 N5 C13 . 172.66(11)
N6 Cu2 N5 C8 . 170.7(2)
N10 Cu2 N5 C8 . 80.92(11)
N8 Cu2 N5 C8 . -92.45(11)
O7 Cu2 N5 C8 . 175.12(12)
O2 Cu2 N5 C8 . -6.78(10)
N10 Cu2 N6 C17 . -72.41(15)
N8 Cu2 N6 C17 . 101.14(15)
N5 Cu2 N6 C17 . -162.3(2)
O7 Cu2 N6 C17 . -166.56(14)
O2 Cu2 N6 C17 . 15.00(16)
N10 Cu2 N6 C15 . 101.66(13)
N8 Cu2 N6 C15 . -84.78(13)
N5 Cu2 N6 C15 . 11.8(4)
O7 Cu2 N6 C15 . 7.51(13)
O2 Cu2 N6 C15 . -170.93(12)
N6 Cu2 N8 C20 . -179.54(14)
N5 Cu2 N8 C20 . 10.89(14)
O7 Cu2 N8 C20 . 87.07(13)
O2 Cu2 N8 C20 . -60.54(13)
N6 Cu2 N8 C18 . -2.77(13)
N5 Cu2 N8 C18 . -172.35(13)
O7 Cu2 N8 C18 . -96.16(13)
O2 Cu2 N8 C18 . 116.22(13)
N6 Cu2 N10 C23 . -42.36(12)
N5 Cu2 N10 C23 . 127.15(12)
O7 Cu2 N10 C23 . 50.93(12)
O2 Cu2 N10 C23 . -161.46(12)
N6 Cu2 N10 C21 . 144.34(14)
N5 Cu2 N10 C21 . -46.16(14)
O7 Cu2 N10 C21 . -122.38(14)
O2 Cu2 N10 C21 . 25.24(14)
C3 N1 C1 C2 . 0.17(18)
Cu1 N1 C1 C2 . -176.68(11)
C3 N2 C2 C1 . -0.04(18)
N1 C1 C2 N2 . -0.08(18)
C1 N1 C3 N2 . -0.20(19)
Cu1 N1 C3 N2 . 176.67(10)
C2 N2 C3 N1 . 0.16(19)
C6 N3 C4 C5 . -0.18(18)
Cu1 N3 C4 C5 . -170.10(12)
N3 C4 C5 N4 . -0.2(2)
C6 N4 C5 C4 . 0.4(2)
C4 N3 C6 N4 . 0.47(18)
Cu1 N3 C6 N4 . 171.34(10)
C5 N4 C6 N3 . -0.58(19)
Cu2 O2 C7 O3 . 178.71(13)
Cu2 O2 C7 C8 . -3.67(15)
C13 N5 C8 C9 . 3.3(2)
Cu2 N5 C8 C9 . -177.31(10)
C13 N5 C8 C7 . -171.99(12)
Cu2 N5 C8 C7 . 7.43(17)
O3 C7 C8 N5 . 176.54(13)
O2 C7 C8 N5 . -1.32(19)
O3 C7 C8 C9 . 1.3(2)
O2 C7 C8 C9 . -176.60(13)
N5 C8 C9 C10 . -1.3(2)
C7 C8 C9 C10 . 173.73(13)
C8 C9 C10 C12 . -0.8(2)
C8 C9 C10 C11 . -176.69(13)
C12 C10 C11 O4 . -177.48(13)
C9 C10 C11 O4 . -1.7(2)
C12 C10 C11 O5 . 0.9(2)
C9 C10 C11 O5 . 176.65(14)
C9 C10 C12 C13 . 1.0(2)
C11 C10 C12 C13 . 176.83(13)
C8 N5 C13 C12 . -3.1(2)
Cu2 N5 C13 C12 . 177.41(11)
C8 N5 C13 C14 . 172.44(12)
Cu2 N5 C13 C14 . -7.03(16)
C10 C12 C13 N5 . 1.0(2)
C10 C12 C13 C14 . -174.27(13)
Cu2 O7 C14 O6 . 149.09(13)
Cu2 O7 C14 C13 . -28.87(14)
N5 C13 C14 O7 . 27.42(19)
C12 C13 C14 O7 . -157.03(14)
N5 C13 C14 O6 . -150.81(13)
C12 C13 C14 O6 . 24.7(2)
C17 N6 C15 C16 . 0.1(2)
Cu2 N6 C15 C16 . -175.24(13)
N6 C15 C16 N7 . 0.0(2)
C17 N7 C16 C15 . -0.1(2)
C15 N6 C17 N7 . -0.14(19)
Cu2 N6 C17 N7 . 174.68(11)
C16 N7 C17 N6 . 0.1(2)
C20 N8 C18 C19 . -0.12(19)
Cu2 N8 C18 C19 . -177.47(12)
N8 C18 C19 N9 . -0.4(2)
C20 N9 C19 C18 . 0.84(19)
C18 N8 C20 N9 . 0.67(18)
Cu2 N8 C20 N9 . 178.00(10)
C19 N9 C20 N8 . -0.96(19)
C23 N10 C21 C22 . 0.06(18)
Cu2 N10 C21 C22 . 174.32(11)
N10 C21 C22 N11 . -0.1(2)
C23 N11 C22 C21 . 0.05(19)
C21 N10 C23 N11 . -0.03(17)
Cu2 N10 C23 N11 . -174.68(9)
C22 N11 C23 N10 . -0.01(18)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139068133
