#------------------------------------------------------------------------------
#$Date: 2025-08-19 09:12:48 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301798 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/65/2016531.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_2016531
loop_
_publ_author_name
'Liu, Jin-Liang'
'Yan, Cui-Wei'
'Li, Yan-Tuan'
'Wu, Zhi-Yong'
'Zhang, Wan-Ju'
_publ_section_title
Diacetonitrile-1κN,3κN-bis{μ-trans-N-[3-(dimethylamino)propyl]-N'-(2-hydroxyethyl)oxamidato(2--)}-1:2κ⁵N,N',O:O',N'';2:3κ⁵O',N'':N,N',O-dithiocyanato-1κN,3κN-tricopper(II)
_journal_coeditor_code           AV3136
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m149
_journal_page_last               m152
_journal_paper_doi               10.1107/S0108270108003296
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cu3 (C9 H17 N3 O3)2 (N C S)2 (C2 H3 N)2]'
_chemical_formula_moiety         'C24 H40 Cu3 N10 O6 S2'
_chemical_formula_sum            'C24 H40 Cu3 N10 O6 S2'
_chemical_formula_weight         819.45
_chemical_name_systematic
;
Diacetonitrile-1\kN,3\kN-bis{μ-trans-N-[3-(dimethylamino)propyl]-N'-
(2-hydroxyethyl)oxamidato(2-)}-1:2κ⁵N,N',O:O',N'';2:3κ⁵O',N'':N,N',O-
dithiocyanato-1\kN,3\kN-tricopper(II)
;
_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                91.999(10)
_cell_angle_beta                 97.831(10)
_cell_angle_gamma                96.185(10)
_cell_formula_units_Z            1
_cell_length_a                   6.040(5)
_cell_length_b                   8.262(6)
_cell_length_c                   17.256(13)
_cell_measurement_reflns_used    1007
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.23
_cell_measurement_theta_min      2.39
_cell_volume                     847.0(11)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'XP (Siemens, 1994)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker APEX area-detector'
_diffrn_measurement_method       'φ and 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  0.0478
_diffrn_reflns_av_sigmaI/netI    0.1042
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4458
_diffrn_reflns_theta_full        25.23
_diffrn_reflns_theta_max         25.23
_diffrn_reflns_theta_min         2.39
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.042
_exptl_absorpt_correction_T_max  0.8537
_exptl_absorpt_correction_T_min  0.6977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             421
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.628
_refine_diff_density_min         -0.494
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         2987
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.1180
_refine_ls_R_factor_gt           0.0625
_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)+(0.0826P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1574
_refine_ls_wR_factor_ref         0.1751
_reflns_number_gt                1649
_reflns_number_total             2987
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            av3136.cif
_cod_data_source_block           I
_cod_original_cell_volume        847.1(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2016531
_cod_database_fobs_code          2016531
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_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_disorder_assembly
_atom_site_disorder_group
Cu Cu1 0.0000 0.0000 0.0000 0.0445(4) Uani d S 1 . .
Cu Cu2 0.26972(16) 0.31187(12) 0.27230(6) 0.0438(4) Uani d . 1 A .
S S1 0.0488(5) 0.7658(3) 0.40289(15) 0.0693(8) Uani d . 1 . .
O O1 -0.5675(10) 0.1578(7) -0.0271(4) 0.0637(17) Uani d . 1 . .
H H1 -0.4716 0.1249 -0.0540 0.080 Uiso d R 1 . .
O O2 0.0379(9) 0.3276(6) 0.1780(3) 0.0516(15) Uani d . 1 . .
O O3 0.1903(9) -0.0347(6) 0.0983(3) 0.0455(14) Uani d . 1 . .
N N1 -0.0662(10) 0.1953(7) 0.0556(4) 0.0392(15) Uani d . 1 . .
N N2 0.3151(10) 0.1090(8) 0.2160(4) 0.0406(16) Uani d . 1 A .
N N3 0.4609(10) 0.2646(7) 0.3749(4) 0.0506(18) Uani d D 1 . .
N N4 0.1577(12) 0.4950(9) 0.3228(4) 0.0522(18) Uani d . 1 . .
N N5 0.5423(14) 0.4881(10) 0.2179(5) 0.071(2) Uani d . 1 . .
C C1 -0.4541(14) 0.2754(10) 0.0318(5) 0.053(2) Uani d . 1 . .
H H1A -0.4672 0.2327 0.0829 0.064 Uiso calc R 1 . .
H H1B -0.5293 0.3734 0.0283 0.064 Uiso calc R 1 . .
C C2 -0.2050(13) 0.3211(9) 0.0260(5) 0.046(2) Uani d . 1 . .
H H2A -0.1873 0.3376 -0.0283 0.055 Uiso calc R 1 . .
H H2B -0.1528 0.4231 0.0557 0.055 Uiso calc R 1 . .
C C3 0.0407(13) 0.2147(9) 0.1270(5) 0.0389(18) Uani d . 1 . .
C C4 0.1922(13) 0.0833(9) 0.1496(5) 0.0388(19) Uani d . 1 . .
C C5 0.4874(16) -0.0004(11) 0.2370(5) 0.065(3) Uani d D 1 . .
H H5A 0.6241 0.0397 0.2168 0.078 Uiso calc PR 0.454(18) A 1
H H5B 0.4358 -0.1080 0.2127 0.078 Uiso calc PR 0.454(18) A 1
H H5C 0.4183 -0.1010 0.2551 0.078 Uiso d PR 0.546(18) A 2
H H5D 0.5553 -0.0271 0.1911 0.078 Uiso d PR 0.546(18) A 2
C C6A 0.539(4) -0.013(2) 0.3246(7) 0.058(7) Uani d PD 0.454(18) A 1
H H6A 0.4014 -0.0491 0.3456 0.070 Uiso calc PR 0.454(18) A 1
H H6B 0.6437 -0.0927 0.3363 0.070 Uiso calc PR 0.454(18) A 1
C C6B 0.669(2) 0.080(2) 0.3005(7) 0.056(6) Uani d PD 0.546(18) A 2
H H6C 0.7901 0.0122 0.3099 0.067 Uiso calc PR 0.546(18) A 2
H H6D 0.7302 0.1848 0.2841 0.067 Uiso calc PR 0.546(18) A 2
C C7A 0.638(3) 0.1507(19) 0.3619(18) 0.059(9) Uani d PD 0.454(18) A 1
H H7A 0.7398 0.2024 0.3289 0.070 Uiso calc PR 0.454(18) A 1
H H7B 0.7256 0.1348 0.4120 0.070 Uiso calc PR 0.454(18) A 1
C C7B 0.566(4) 0.1034(19) 0.3741(12) 0.056(7) Uani d PD 0.546(18) A 2
H H7C 0.6813 0.1037 0.4193 0.067 Uiso calc PR 0.546(18) A 2
H H7D 0.4516 0.0133 0.3777 0.067 Uiso calc PR 0.546(18) A 2
C C8A 0.338(6) 0.201(4) 0.439(2) 0.044(7) Uani d PD 0.454(18) A 1
H H8A 0.2653 0.2871 0.4604 0.066 Uiso calc PR 0.454(18) A 1
H H8B 0.4422 0.1635 0.4795 0.066 Uiso calc PR 0.454(18) A 1
H H8C 0.2267 0.1130 0.4184 0.066 Uiso calc PR 0.454(18) A 1
C C8B 0.301(5) 0.251(3) 0.4347(17) 0.045(6) Uani d PD 0.546(18) A 2
H H8D 0.3822 0.2340 0.4850 0.067 Uiso calc PR 0.546(18) A 2
H H8E 0.1869 0.1615 0.4197 0.067 Uiso calc PR 0.546(18) A 2
H H8F 0.2319 0.3504 0.4377 0.067 Uiso calc PR 0.546(18) A 2
C C9A 0.585(3) 0.425(2) 0.406(2) 0.039(7) Uani d PD 0.454(18) A 1
H H9A 0.6854 0.4097 0.4530 0.059 Uiso calc PR 0.454(18) A 1
H H9B 0.4796 0.4981 0.4185 0.059 Uiso calc PR 0.454(18) A 1
H H9C 0.6703 0.4716 0.3678 0.059 Uiso calc PR 0.454(18) A 1
C C9B 0.648(3) 0.398(2) 0.400(2) 0.049(7) Uani d PD 0.546(18) A 2
H H9D 0.7329 0.3710 0.4483 0.073 Uiso calc PR 0.546(18) A 2
H H9E 0.5854 0.4983 0.4084 0.073 Uiso calc PR 0.546(18) A 2
H H9F 0.7439 0.4099 0.3605 0.073 Uiso calc PR 0.546(18) A 2
C C10 0.1182(14) 0.6088(10) 0.3561(5) 0.047(2) Uani d . 1 A .
C C11 0.6791(16) 0.5777(11) 0.1996(5) 0.053(2) Uani d . 1 A .
C C12 0.8580(16) 0.6906(10) 0.1797(6) 0.063(2) Uani d . 1 . .
H H12A 0.9814 0.6326 0.1696 0.094 Uiso calc R 1 A .
H H12B 0.9073 0.7695 0.2224 0.094 Uiso calc R 1 . .
H H12C 0.8050 0.7452 0.1337 0.094 Uiso calc R 1 . .
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'
S S 0.1246 0.1234 '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
O3 Cu1 O3 . 2 180 y
N1 Cu1 N1 2 . 180 y
N1 Cu1 O3 2 . 95.2(2) y
N1 Cu1 O3 . . 84.8(2) y
N1 Cu1 O3 2 2 84.8(2) ?
N1 Cu1 O3 . 2 95.2(2) ?
O2 Cu2 N3 . . 169.2(2) y
O2 Cu2 N5 . . 91.4(3) y
N2 Cu2 N3 . . 95.0(3) y
N2 Cu2 N5 . . 97.0(3) y
N2 Cu2 O2 . . 82.7(2) y
N3 Cu2 N5 . . 99.3(3) y
N4 Cu2 N2 . . 167.9(3) y
N4 Cu2 N3 . . 91.5(3) y
N4 Cu2 N5 . . 92.1(3) y
N4 Cu2 O2 . . 89.1(2) y
N4 Cu2 N3 . . 91.5(3) y
C1 O1 H1 . . 108.8 ?
C3 O2 Cu2 . . 111.5(5) ?
C4 O3 Cu1 . . 111.4(5) ?
C2 N1 Cu1 . . 128.6(5) y
C3 N1 C2 . . 118.6(6) y
C3 N1 Cu1 . . 112.7(5) y
C4 N2 C5 . . 118.0(6) y
C4 N2 Cu2 . . 113.6(5) y
C5 N2 Cu2 . . 127.9(5) y
C7A N3 Cu2 . . 112.5(12) ?
C7B N3 Cu2 . . 115.4(9) ?
C8A N3 C7A . . 108.3(8) ?
C8A N3 C7B . . 87.7(12) ?
C8A N3 C9A . . 106(2) ?
C8A N3 C9B . . 115(2) ?
C8A N3 Cu2 . . 117.0(18) ?
C8B N3 C7A . . 127.2(13) ?
C8B N3 C7B . . 106.5(7) ?
C8B N3 Cu2 . . 105.4(14) ?
C9A N3 C7A . . 107.1(8) ?
C9A N3 C7B . . 124.4(15) ?
C9A N3 C8B . . 96.1(19) ?
C9A N3 Cu2 . . 105.7(17) ?
C9B N3 C7A . . 88.7(12) ?
C9B N3 C7B . . 107.3(8) ?
C9B N3 C8B . . 109.9(19) ?
C9B N3 Cu2 . . 112.1(15) ?
C10 N4 Cu2 . . 171.7(7) ?
C11 N5 Cu2 . . 173.1(8) ?
O1 C1 C2 . . 114.3(6) ?
O1 C1 H1A . . 108.7 ?
O1 C1 H1B . . 108.7 ?
C2 C1 H1A . . 108.7 ?
C2 C1 H1B . . 108.7 ?
H1A C1 H1B . . 107.6 ?
N1 C2 C1 . . 112.2(7) ?
N1 C2 H2A . . 109.2 ?
N1 C2 H2B . . 109.2 ?
C1 C2 H2A . . 109.2 ?
C1 C2 H2B . . 109.2 ?
H2A C2 H2B . . 107.9 ?
O2 C3 N1 . . 129.0(7) ?
O2 C3 C4 . . 116.8(7) ?
N1 C3 C4 . . 114.2(6) ?
O3 C4 C3 . . 116.9(7) ?
N2 C4 O3 . . 128.0(7) ?
N2 C4 C3 . . 115.0(6) ?
N2 C5 C6A . . 111.8(9) ?
N2 C5 C6B . . 110.6(8) ?
N2 C5 H5A . . 109.2 ?
N2 C5 H5B . . 109.2 ?
N2 C5 H5C . . 109.7 ?
N2 C5 H5D . . 109.4 ?
C6A C5 C6B . . 45.4(9) ?
C6A C5 H5A . . 109.2 ?
C6A C5 H5B . . 109.2 ?
C6A C5 H5C . . 67.0 ?
C6A C5 H5D . . 137.4 ?
C6B C5 H5A . . 67.3 ?
C6B C5 H5B . . 139.0 ?
C6B C5 H5C . . 109.8 ?
C6B C5 H5D . . 109.2 ?
H5A C5 H5B . . 107.9 ?
H5A C5 H5C . . 138.9 ?
H5A C5 H5D . . 45.3 ?
H5B C5 H5C . . 45.8 ?
H5B C5 H5D . . 65.2 ?
H5C C5 H5D . . 108.1 ?
C5 C6A H6A . . 109.8 ?
C5 C6A H6B . . 109.8 ?
C7A C6A C5 . . 109.5(18) ?
C7A C6A H6A . . 109.8 ?
C7A C6A H6B . . 109.8 ?
C7A C6A H5C . . 146.2 ?
H5C C6A H6A . . 82.1 ?
H5C C6A H6B . . 95.2 ?
H6A C6A H6B . . 108.2 ?
N3 C7A H7A . . 108.9 ?
N3 C7A H7B . . 108.9 ?
C6A C7A N3 . . 113.3(13) ?
C6A C7A H7A . . 108.9 ?
C6A C7A H7B . . 108.9 ?
H7A C7A H7B . . 107.7 ?
N3 C8A H8A . . 109.5 ?
N3 C8A H8B . . 109.5 ?
N3 C8A H8C . . 109.5 ?
N3 C9A H9A . . 109.5 ?
N3 C9A H9B . . 109.5 ?
N3 C9A H9C . . 109.5 ?
C5 C6B H6C . . 110.0 ?
C5 C6B H6D . . 110.0 ?
C6B C7B N3 . . 110.8(12) ?
C6B C7B H7C . . 109.5 ?
C6B C7B H7D . . 109.5 ?
C7B C6B C5 . . 108.6(15) ?
C7B C6B H6C . . 110.0 ?
C7B C6B H6D . . 110.0 ?
H6C C6B H6D . . 108.3 ?
N3 C7B H7C . . 109.5 ?
N3 C7B H7D . . 109.5 ?
H7C C7B H7D . . 108.1 ?
N3 C8B H8D . . 109.5 ?
N3 C8B H8E . . 109.5 ?
N3 C8B H8F . . 109.5 ?
H8D C8B H8E . . 109.5 ?
H8D C8B H8F . . 109.5 ?
H8E C8B H8F . . 109.5 ?
N3 C9B H9D . . 109.5 ?
N3 C9B H9E . . 109.5 ?
N3 C9B H9F . . 109.5 ?
H9D C9B H9E . . 109.5 ?
H9D C9B H9F . . 109.5 ?
H9E C9B H9F . . 109.5 ?
N4 C10 S1 . . 177.0(8) ?
N5 C11 C12 . . 177.5(10) ?
C11 C12 H12A . . 109.5 ?
C11 C12 H12B . . 109.5 ?
C11 C12 H12C . . 109.5 ?
H12A C12 H12B . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
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 . 1.954(6) y
Cu1 N1 2 1.954(6) ?
Cu1 O3 . 1.964(5) y
Cu1 O3 2 1.964(5) ?
Cu2 N2 . 1.972(6) y
Cu2 N3 . 2.052(7) y
Cu2 N4 . 1.948(7) y
Cu2 N5 . 2.390(9) y
Cu2 O2 . 2.015(6) y
S1 C10 . 1.626(8) ?
O1 C1 . 1.430(9) ?
O1 H1 . 0.8499 ?
O2 C3 . 1.262(9) ?
O3 C4 . 1.291(8) ?
N1 C3 . 1.307(9) ?
N1 C2 . 1.467(9) ?
N2 C4 . 1.275(9) ?
N2 C5 . 1.467(10) ?
N3 C7A . 1.533(14) ?
N3 C7B . 1.537(13) ?
N3 C8A . 1.494(10) ?
N3 C8B . 1.506(9) ?
N3 C9A . 1.500(10) ?
N3 C9B . 1.496(10) ?
N4 C10 . 1.148(9) ?
N5 C11 . 1.134(11) ?
C1 C2 . 1.529(11) ?
C1 H1A . 0.9700 ?
C1 H1B . 0.9700 ?
C2 H2A . 0.9700 ?
C2 H2B . 0.9700 ?
C3 C4 . 1.522(10) ?
C5 C6A . 1.511(11) ?
C5 C6B . 1.520(11) ?
C5 H5A . 0.9700 ?
C5 H5B . 0.9700 ?
C5 H5C . 0.9700 ?
C5 H5D . 0.9700 ?
C6A C7A . 1.506(11) ?
C6A H6A . 0.9700 ?
C6A H6B . 0.9700 ?
C7A H7A . 0.9700 ?
C7A H7B . 0.9700 ?
C8A H8A . 0.9600 ?
C8A H8B . 0.9600 ?
C8A H8C . 0.9600 ?
C9A H9A . 0.9600 ?
C9A H9B . 0.9600 ?
C9A H9C . 0.9600 ?
C6B C7B . 1.502(11) ?
C6B H6C . 0.9700 ?
C6B H6D . 0.9700 ?
C7B H7C . 0.9700 ?
C7B H7D . 0.9700 ?
C8B H8D . 0.9600 ?
C8B H8E . 0.9600 ?
C8B H8F . 0.9600 ?
C9B H9D . 0.9600 ?
C9B H9E . 0.9600 ?
C9B H9F . 0.9600 ?
C11 C12 . 1.436(13) ?
C12 H12A . 0.9600 ?
C12 H12B . 0.9600 ?
C12 H12C . 0.9600 ?
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
O1 H1 O3 2 0.85 2.15 2.985(8) 168
C12 H12C O1 2_565 0.96 2.39 3.320(11) 163
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
N2 Cu2 O2 C3 . -4.9(5)
N3 Cu2 O2 C3 . -82.7(13)
N4 Cu2 O2 C3 . -175.9(5)
N5 Cu2 O2 C3 . 92.0(5)
N1 Cu1 O3 C4 2 177.2(5)
N1 Cu1 O3 C4 . -2.8(5)
O3 Cu1 N1 C3 . 1.1(5)
O3 Cu1 N1 C3 2 -178.9(5)
O3 Cu1 N1 C2 . 177.3(6)
O3 Cu1 N1 C2 2 -2.7(6)
N4 Cu2 N2 C4 . 49.5(16)
O2 Cu2 N2 C4 . 1.8(5)
N3 Cu2 N2 C4 . 171.2(5)
N5 Cu2 N2 C4 . -88.7(6)
N4 Cu2 N2 C5 . -138.5(13)
O2 Cu2 N2 C5 . 173.8(7)
N3 Cu2 N2 C5 . -16.8(7)
N5 Cu2 N2 C5 . 83.3(7)
N4 Cu2 N3 C8A . 68.7(15)
N2 Cu2 N3 C8A . -101.0(15)
O2 Cu2 N3 C8A . -24(2)
N5 Cu2 N3 C8A . 161.0(15)
N4 Cu2 N3 C9B . -66.9(10)
N2 Cu2 N3 C9B . 123.4(10)
O2 Cu2 N3 C9B . -159.8(13)
N5 Cu2 N3 C9B . 25.5(10)
N4 Cu2 N3 C9A . -48.5(11)
N2 Cu2 N3 C9A . 141.8(11)
O2 Cu2 N3 C9A . -141.4(14)
N5 Cu2 N3 C9A . 43.8(11)
N4 Cu2 N3 C8B . 52.6(12)
N2 Cu2 N3 C8B . -117.1(12)
O2 Cu2 N3 C8B . -40.3(18)
N5 Cu2 N3 C8B . 145.0(12)
N4 Cu2 N3 C7A . -165.0(8)
N2 Cu2 N3 C7A . 25.3(8)
O2 Cu2 N3 C7A . 102.0(14)
N5 Cu2 N3 C7A . -72.7(8)
N4 Cu2 N3 C7B . 169.8(8)
N2 Cu2 N3 C7B . 0.1(8)
O2 Cu2 N3 C7B . 76.9(15)
N5 Cu2 N3 C7B . -97.8(8)
C3 N1 C2 C1 . -98.3(8)
Cu1 N1 C2 C1 . 85.7(8)
O1 C1 C2 N1 . -77.0(9)
Cu2 O2 C3 N1 . -171.8(6)
Cu2 O2 C3 C4 . 6.7(8)
C2 N1 C3 O2 . 2.6(12)
Cu1 N1 C3 O2 . 179.2(7)
C2 N1 C3 C4 . -175.9(6)
Cu1 N1 C3 C4 . 0.7(8)
C5 N2 C4 O3 . 4.2(12)
Cu2 N2 C4 O3 . 177.0(6)
C5 N2 C4 C3 . -171.7(7)
Cu2 N2 C4 C3 . 1.1(8)
Cu1 O3 C4 N2 . -171.9(7)
Cu1 O3 C4 C3 . 3.9(8)
O2 C3 C4 N2 . -5.6(10)
N1 C3 C4 N2 . 173.2(6)
O2 C3 C4 O3 . 178.1(6)
N1 C3 C4 O3 . -3.2(10)
C4 N2 C5 C6A . -152.1(10)
Cu2 N2 C5 C6A . 36.2(13)
C4 N2 C5 C6B . 159.0(9)
Cu2 N2 C5 C6B . -12.7(12)
N2 C5 C6A C7A . -63.9(16)
C6B C5 C6A C7A . 33.9(11)
C5 C6A C7A N3 . 82(2)
C8A N3 C7A C6A . 71(3)
C9B N3 C7A C6A . -173(2)
C9A N3 C7A C6A . -176(3)
C8B N3 C7A C6A . 72(3)
C7B N3 C7A C6A . 42(3)
Cu2 N3 C7A C6A . -60(2)
N2 C5 C6B C7B . 65.9(14)
C6A C5 C6B C7B . -34.9(11)
C5 C6B C7B N3 . -86.4(18)
C8A N3 C7B C6B . 164(2)
C9B N3 C7B C6B . -80.6(19)
C9A N3 C7B C6B . -88(3)
C8B N3 C7B C6B . 162(2)
C7A N3 C7B C6B . -43(3)
Cu2 N3 C7B C6B . 45.2(18)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139060401
