#------------------------------------------------------------------------------
#$Date: 2025-08-21 14:03:24 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301848 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/36/7023668.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_7023668
loop_
_publ_author_name
'Molčanov, Krešimir'
'Jurić, Marijana'
'Kojić-Prodić, Biserka'
_publ_section_title
;
 Stacking of metal chelating rings with π-systems in mononuclear
 complexes of copper(ii) with 3,6-dichloro-2,5-dihydroxy-1,4-benzoquinone
 (chloranilic acid) and 2,2'-bipyridine ligands.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15756
_journal_page_last               15765
_journal_paper_doi               10.1039/c3dt51734a
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C31 H22 Cl2 Cu1 N5 O5'
_chemical_formula_sum            'C31 H22 Cl2 Cu N5 O5'
_chemical_formula_weight         678.99
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2013-02-06T15:13:28-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                105.921(7)
_cell_angle_beta                 107.693(7)
_cell_angle_gamma                99.079(6)
_cell_formula_units_Z            2
_cell_length_a                   9.5497(7)
_cell_length_b                   13.1060(10)
_cell_length_c                   13.2621(10)
_cell_measurement_reflns_used    4019
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      65.4689
_cell_measurement_theta_min      3.6322
_cell_volume                     1467.1(2)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
        (compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
        (compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
        (compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.95
_diffrn_measured_fraction_theta_max 0.95
_diffrn_measurement_device_type  'Xcalibur, Ruby, Nova'
_diffrn_measurement_method       'CCD, ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8610
_diffrn_reflns_theta_full        65.57
_diffrn_reflns_theta_max         65.57
_diffrn_reflns_theta_min         3.64
_exptl_absorpt_coefficient_mu    3.154
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.6184
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.018
_refine_diff_density_min         -0.721
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         4814
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_gt           0.0746
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1469P)²+0.0086P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2433
_reflns_number_gt                3601
_reflns_number_total             4814
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51734a.txt
_cod_data_source_block           cu-h2ca-42-3
_cod_original_cell_volume        1467.06(19)
_cod_original_formula_sum        'C31 H22 Cl2 Cu1 N5 O5'
_cod_database_code               7023668
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_calc_flag
_atom_site_refinement_flags
O5 O -0.5073(5) 0.3550(4) 0.4453(5) 0.0920(13) Uani 1 d D
C19 C 0.7058(7) 1.0001(6) 0.4141(6) 0.095(2) Uani 1 d .
H19 H 0.8024 1.0482 0.4426 0.114 Uiso 1 calc R
H5B H -0.422(8) 0.405(6) 0.449(10) 0.20(5) Uiso 1 d D
H5A H -0.547(10) 0.398(6) 0.494(7) 0.16(4) Uiso 1 d D
Cu1 Cu 0.17733(7) 0.76150(5) 0.25358(6) 0.0561(3) Uani 1 d .
Cl1 Cl -0.40172(12) 0.57064(11) 0.15998(13) 0.0738(4) Uani 1 d .
Cl2 Cl 0.17220(17) 0.72135(15) 0.61402(13) 0.0870(5) Uani 1 d .
O1 O 0.1563(3) 0.7578(3) 0.3991(3) 0.0630(9) Uani 1 d .
O2 O -0.0838(3) 0.6902(3) 0.2076(3) 0.0637(9) Uani 1 d .
N1 N 0.2080(4) 0.6101(3) 0.2144(3) 0.0558(10) Uani 1 d .
N3 N 0.4211(5) 0.8577(3) 0.3294(4) 0.0659(11) Uani 1 d .
N2 N 0.1611(4) 0.7350(3) 0.0885(4) 0.0588(10) Uani 1 d .
O3 O -0.3853(4) 0.5323(4) 0.3738(5) 0.1019(15) Uani 1 d .
C2 C -0.1051(5) 0.6657(4) 0.2881(4) 0.0517(11) Uani 1 d .
N4 N 0.1624(5) 0.9183(3) 0.2836(4) 0.0670(11) Uani 1 d .
C1 C 0.0323(5) 0.7046(4) 0.3993(4) 0.0538(11) Uani 1 d .
C4 C -0.2630(5) 0.5815(4) 0.3748(5) 0.0677(14) Uani 1 d .
C11 C 0.1940(4) 0.5630(4) 0.1050(4) 0.0534(11) Uani 1 d .
C7 C 0.2356(5) 0.5532(4) 0.2843(4) 0.0581(11) Uani 1 d .
H7 H 0.2473 0.5861 0.3591 0.07 Uiso 1 calc R
C13 C 0.1569(5) 0.6002(5) -0.0761(4) 0.0635(13) Uani 1 d .
H13 H 0.163 0.5299 -0.1111 0.076 Uiso 1 calc R
C16 C 0.1416(6) 0.8035(5) 0.0311(5) 0.0704(14) Uani 1 d .
H16 H 0.1353 0.8733 0.0673 0.084 Uiso 1 calc R
C22 C 0.2912(6) 0.9990(4) 0.3220(5) 0.0677(14) Uani 1 d .
C12 C 0.1701(4) 0.6340(4) 0.0354(4) 0.0547(11) Uani 1 d .
O4 O -0.1402(5) 0.5930(4) 0.5644(4) 0.1014(15) Uani 1 d .
C5 C -0.1242(6) 0.6172(5) 0.4847(5) 0.0691(14) Uani 1 d .
C15 C 0.1299(6) 0.7758(6) -0.0807(6) 0.0804(17) Uani 1 d .
H15 H 0.1191 0.8265 -0.1178 0.097 Uiso 1 calc R
C6 C 0.0164(5) 0.6795(4) 0.4894(5) 0.0644(13) Uani 1 d .
C18 C 0.6896(7) 0.8912(6) 0.3930(6) 0.0900(19) Uani 1 d .
H18 H 0.7748 0.8636 0.4064 0.108 Uiso 1 calc R
C8 C 0.2471(5) 0.4471(5) 0.2484(5) 0.0691(14) Uani 1 d .
H8 H 0.2673 0.4091 0.2987 0.083 Uiso 1 calc R
C10 C 0.2032(5) 0.4566(4) 0.0658(5) 0.0589(12) Uani 1 d .
H10 H 0.1924 0.4244 -0.0089 0.071 Uiso 1 calc R
C14 C 0.1349(6) 0.6717(6) -0.1347(6) 0.0802(17) Uani 1 d .
H14 H 0.1234 0.6497 -0.2103 0.096 Uiso 1 calc R
C21 C 0.4354(6) 0.9657(4) 0.3489(4) 0.0676(14) Uani 1 d .
C3 C -0.2439(5) 0.6086(4) 0.2834(5) 0.0591(12) Uani 1 d .
C23 C 0.2834(9) 1.1069(5) 0.3369(6) 0.0879(19) Uani 1 d .
H23 H 0.3723 1.1627 0.3619 0.105 Uiso 1 calc R
C20 C 0.5789(7) 1.0391(5) 0.3931(5) 0.0833(18) Uani 1 d .
H20 H 0.5886 1.1141 0.4084 0.1 Uiso 1 calc R
C9 C 0.2289(5) 0.3980(4) 0.1393(5) 0.0646(13) Uani 1 d .
H9 H 0.2336 0.3255 0.1138 0.077 Uiso 1 calc R
C24 C 0.1463(10) 1.1312(6) 0.3149(7) 0.101(2) Uani 1 d .
H24 H 0.1413 1.2035 0.3252 0.122 Uiso 1 calc R
C25 C 0.0152(9) 1.0483(6) 0.2775(7) 0.095(2) Uani 1 d .
H25 H -0.0794 1.0634 0.2635 0.114 Uiso 1 calc R
C17 C 0.5437(6) 0.8208(5) 0.3508(5) 0.0775(16) Uani 1 d .
H17 H 0.5327 0.746 0.3375 0.093 Uiso 1 calc R
C26 C 0.0282(7) 0.9430(5) 0.2613(6) 0.0820(17) Uani 1 d .
H26 H -0.0602 0.8861 0.2337 0.098 Uiso 1 calc R
C27 C 0.4983(7) 0.2306(6) 0.1272(7) 0.092(2) Uani 1 d .
H27 H 0.5141 0.2802 0.1975 0.11 Uiso 1 calc R
C31 C 0.4902(5) 0.0564(5) 0.0086(5) 0.0692(14) Uani 1 d .
C28 C 0.4609(7) 0.2617(6) 0.0352(8) 0.097(2) Uani 1 d .
H28 H 0.4507 0.3324 0.0422 0.116 Uiso 1 calc R
N5 N 0.5134(6) 0.1232(5) 0.1167(6) 0.1035(18) Uani 1 d .
C30 C 0.4526(7) 0.0896(5) -0.0800(6) 0.0774(15) Uani 1 d .
H30 H 0.4365 0.0416 -0.1512 0.093 Uiso 1 calc R
C29 C 0.4383(9) 0.1893(7) -0.0674(8) 0.107(2) Uani 1 d .
H29 H 0.4121 0.2114 -0.13 0.129 Uiso 1 calc R
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 0 '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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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_3
H5B O5 H5A 105(4) .
C18 C19 C20 119.5(5) .
C18 C19 H19 120.2 .
C20 C19 H19 120.2 .
N1 Cu1 O1 92.63(15) .
N1 Cu1 N4 173.35(15) .
O1 Cu1 N4 93.03(16) .
N1 Cu1 N2 80.59(16) .
O1 Cu1 N2 167.75(13) .
N4 Cu1 N2 94.44(18) .
N1 Cu1 N3 98.60(15) .
O1 Cu1 N3 96.23(15) .
N4 Cu1 N3 77.32(17) .
N2 Cu1 N3 94.88(15) .
N1 Cu1 O2 91.23(13) .
O1 Cu1 O2 74.84(12) .
N4 Cu1 O2 93.61(15) .
N2 Cu1 O2 94.99(13) .
N3 Cu1 O2 167.08(15) .
C1 O1 Cu1 120.6(3) .
C2 O2 Cu1 109.6(3) .
C7 N1 C11 119.4(4) .
C7 N1 Cu1 125.5(3) .
C11 N1 Cu1 115.0(3) .
C17 N3 C21 119.9(4) .
C17 N3 Cu1 128.3(4) .
C21 N3 Cu1 111.7(4) .
C16 N2 C12 118.1(5) .
C16 N2 Cu1 128.2(4) .
C12 N2 Cu1 113.7(3) .
O2 C2 C3 124.5(5) .
O2 C2 C1 116.9(3) .
C3 C2 C1 118.5(4) .
C26 N4 C22 119.5(5) .
C26 N4 Cu1 121.9(4) .
C22 N4 Cu1 118.5(4) .
O1 C1 C6 124.6(5) .
O1 C1 C2 115.9(4) .
C6 C1 C2 119.5(4) .
O3 C4 C3 124.4(6) .
O3 C4 C5 117.2(5) .
C3 C4 C5 118.4(4) .
N1 C11 C10 120.6(5) .
N1 C11 C12 115.5(4) .
C10 C11 C12 123.9(5) .
N1 C7 C8 121.6(5) .
N1 C7 H7 119.2 .
C8 C7 H7 119.2 .
C14 C13 C12 119.1(5) .
C14 C13 H13 120.4 .
C12 C13 H13 120.4 .
N2 C16 C15 123.1(6) .
N2 C16 H16 118.4 .
C15 C16 H16 118.4 .
N4 C22 C23 119.7(6) .
N4 C22 C21 116.3(5) .
C23 C22 C21 124.0(5) .
N2 C12 C13 122.0(5) .
N2 C12 C11 115.0(4) .
C13 C12 C11 123.0(5) .
O4 C5 C6 123.5(6) .
O4 C5 C4 118.5(5) .
C6 C5 C4 117.9(5) .
C14 C15 C16 118.2(6) .
C14 C15 H15 120.9 .
C16 C15 H15 120.9 .
C1 C6 C5 122.6(5) .
C1 C6 Cl2 119.5(3) .
C5 C6 Cl2 117.9(4) .
C19 C18 C17 119.2(7) .
C19 C18 H18 120.4 .
C17 C18 H18 120.4 .
C9 C8 C7 119.7(5) .
C9 C8 H8 120.2 .
C7 C8 H8 120.2 .
C11 C10 C9 119.1(5) .
C11 C10 H10 120.5 .
C9 C10 H10 120.5 .
C15 C14 C13 119.4(6) .
C15 C14 H14 120.3 .
C13 C14 H14 120.3 .
N3 C21 C20 120.4(6) .
N3 C21 C22 115.8(4) .
C20 C21 C22 123.7(5) .
C2 C3 C4 122.9(5) .
C2 C3 Cl1 118.6(4) .
C4 C3 Cl1 118.4(3) .
C24 C23 C22 120.3(6) .
C24 C23 H23 119.8 .
C22 C23 H23 119.8 .
C19 C20 C21 119.4(6) .
C19 C20 H20 120.3 .
C21 C20 H20 120.3 .
C8 C9 C10 119.6(5) .
C8 C9 H9 120.2 .
C10 C9 H9 120.2 .
C23 C24 C25 119.6(6) .
C23 C24 H24 120.2 .
C25 C24 H24 120.2 .
C26 C25 C24 118.1(7) .
C26 C25 H25 121 .
C24 C25 H25 121 .
N3 C17 C18 121.6(6) .
N3 C17 H17 119.2 .
C18 C17 H17 119.2 .
N4 C26 C25 122.8(6) .
N4 C26 H26 118.6 .
C25 C26 H26 118.6 .
C28 C27 N5 120.1(7) .
C28 C27 H27 119.9 .
N5 C27 H27 119.9 .
C30 C31 N5 122.8(6) .
C30 C31 C31 118.6(7) 2_655
N5 C31 C31 118.5(7) 2_655
C27 C28 C29 119.9(7) .
C27 C28 H28 120 .
C29 C28 H28 120 .
C31 N5 C27 115.3(7) .
C29 C30 C31 120.2(7) .
C29 C30 H30 119.9 .
C31 C30 H30 119.9 .
C30 C29 C28 121.6(8) .
C30 C29 H29 119.2 .
C28 C29 H29 119.2 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O5 H5B 0.94(2) .
O5 H5A 0.95(2) .
C19 C18 1.350(10) .
C19 C20 1.370(11) .
C19 H19 0.93 .
Cu1 N1 2.000(4) .
Cu1 O1 2.013(4) .
Cu1 N4 2.020(4) .
Cu1 N2 2.073(4) .
Cu1 N3 2.230(4) .
Cu1 O2 2.344(3) .
Cl1 C3 1.736(5) .
Cl2 C6 1.731(6) .
O1 C1 1.277(5) .
O2 C2 1.257(6) .
N1 C7 1.333(6) .
N1 C11 1.367(6) .
N3 C17 1.318(7) .
N3 C21 1.343(7) .
N2 C16 1.327(7) .
N2 C12 1.347(6) .
O3 C4 1.236(6) .
C2 C3 1.391(6) .
C2 C1 1.535(7) .
N4 C26 1.337(8) .
N4 C22 1.343(6) .
C1 C6 1.367(7) .
C4 C3 1.407(7) .
C4 C5 1.534(8) .
C11 C10 1.376(7) .
C11 C12 1.477(7) .
C7 C8 1.375(8) .
C7 H7 0.93 .
C13 C14 1.374(8) .
C13 C12 1.383(7) .
C13 H13 0.93 .
C16 C15 1.390(9) .
C16 H16 0.93 .
C22 C23 1.391(8) .
C22 C21 1.480(9) .
O4 C5 1.228(7) .
C5 C6 1.431(7) .
C15 C14 1.372(9) .
C15 H15 0.93 .
C18 C17 1.394(8) .
C18 H18 0.93 .
C8 C9 1.357(8) .
C8 H8 0.93 .
C10 C9 1.387(8) .
C10 H10 0.93 .
C14 H14 0.93 .
C21 C20 1.391(7) .
C23 C24 1.361(11) .
C23 H23 0.93 .
C20 H20 0.93 .
C9 H9 0.93 .
C24 C25 1.375(11) .
C24 H24 0.93 .
C25 C26 1.370(9) .
C25 H25 0.93 .
C17 H17 0.93 .
C26 H26 0.93 .
C27 C28 1.355(10) .
C27 N5 1.411(10) .
C27 H27 0.93 .
C31 C30 1.331(8) .
C31 N5 1.389(8) .
C31 C31 1.484(12) 2_655
C28 C29 1.358(11) .
C28 H28 0.93 .
C30 C29 1.306(10) .
C30 H30 0.93 .
C29 H29 0.93 .
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
N1 Cu1 O1 C1 -77.7(4) .
N4 Cu1 O1 C1 105.8(4) .
N2 Cu1 O1 C1 -21.7(9) .
N3 Cu1 O1 C1 -176.6(4) .
O2 Cu1 O1 C1 12.9(3) .
N1 Cu1 O2 C2 80.3(3) .
O1 Cu1 O2 C2 -12.1(3) .
N4 Cu1 O2 C2 -104.3(3) .
N2 Cu1 O2 C2 160.9(3) .
N3 Cu1 O2 C2 -59.4(8) .
O1 Cu1 N1 C7 -12.3(3) .
N4 Cu1 N1 C7 136.0(14) .
N2 Cu1 N1 C7 177.9(3) .
N3 Cu1 N1 C7 84.4(4) .
O2 Cu1 N1 C7 -87.2(3) .
O1 Cu1 N1 C11 165.7(3) .
N4 Cu1 N1 C11 -46.0(16) .
N2 Cu1 N1 C11 -4.1(3) .
N3 Cu1 N1 C11 -97.6(3) .
O2 Cu1 N1 C11 90.8(3) .
N1 Cu1 N3 C17 -6.4(5) .
O1 Cu1 N3 C17 87.3(5) .
N4 Cu1 N3 C17 179.0(5) .
N2 Cu1 N3 C17 -87.6(5) .
O2 Cu1 N3 C17 132.8(6) .
N1 Cu1 N3 C21 170.6(4) .
O1 Cu1 N3 C21 -95.8(4) .
N4 Cu1 N3 C21 -4.1(4) .
N2 Cu1 N3 C21 89.4(4) .
O2 Cu1 N3 C21 -50.3(9) .
N1 Cu1 N2 C16 -177.9(4) .
O1 Cu1 N2 C16 125.1(7) .
N4 Cu1 N2 C16 -2.3(4) .
N3 Cu1 N2 C16 -79.9(4) .
O2 Cu1 N2 C16 91.7(4) .
N1 Cu1 N2 C12 3.1(3) .
O1 Cu1 N2 C12 -53.9(8) .
N4 Cu1 N2 C12 178.7(3) .
N3 Cu1 N2 C12 101.0(3) .
O2 Cu1 N2 C12 -87.3(3) .
Cu1 O2 C2 C3 -171.4(4) .
Cu1 O2 C2 C1 10.2(5) .
N1 Cu1 N4 C26 129.4(14) .
O1 Cu1 N4 C26 -82.3(5) .
N2 Cu1 N4 C26 88.0(5) .
N3 Cu1 N4 C26 -178.0(5) .
O2 Cu1 N4 C26 -7.3(5) .
N1 Cu1 N4 C22 -47.5(17) .
O1 Cu1 N4 C22 100.9(4) .
N2 Cu1 N4 C22 -88.9(4) .
N3 Cu1 N4 C22 5.2(4) .
O2 Cu1 N4 C22 175.8(4) .
Cu1 O1 C1 C6 166.7(4) .
Cu1 O1 C1 C2 -11.9(5) .
O2 C2 C1 O1 -0.6(6) .
C3 C2 C1 O1 -179.2(4) .
O2 C2 C1 C6 -179.3(4) .
C3 C2 C1 C6 2.1(7) .
C7 N1 C11 C10 2.1(6) .
Cu1 N1 C11 C10 -176.0(3) .
C7 N1 C11 C12 -177.5(3) .
Cu1 N1 C11 C12 4.4(4) .
C11 N1 C7 C8 -1.4(6) .
Cu1 N1 C7 C8 176.5(3) .
C12 N2 C16 C15 0.0(7) .
Cu1 N2 C16 C15 -179.0(4) .
C26 N4 C22 C23 -0.8(9) .
Cu1 N4 C22 C23 176.1(4) .
C26 N4 C22 C21 177.6(5) .
Cu1 N4 C22 C21 -5.4(6) .
C16 N2 C12 C13 -1.1(6) .
Cu1 N2 C12 C13 178.0(3) .
C16 N2 C12 C11 179.2(4) .
Cu1 N2 C12 C11 -1.7(4) .
C14 C13 C12 N2 0.3(6) .
C14 C13 C12 C11 -180.0(4) .
N1 C11 C12 N2 -1.7(5) .
C10 C11 C12 N2 178.7(4) .
N1 C11 C12 C13 178.6(4) .
C10 C11 C12 C13 -1.0(6) .
O3 C4 C5 O4 1.8(8) .
C3 C4 C5 O4 -179.5(5) .
O3 C4 C5 C6 -176.6(5) .
C3 C4 C5 C6 2.1(8) .
N2 C16 C15 C14 1.8(8) .
O1 C1 C6 C5 -178.3(5) .
C2 C1 C6 C5 0.3(7) .
O1 C1 C6 Cl2 0.3(7) .
C2 C1 C6 Cl2 178.9(3) .
O4 C5 C6 C1 179.3(6) .
C4 C5 C6 C1 -2.3(8) .
O4 C5 C6 Cl2 0.7(8) .
C4 C5 C6 Cl2 179.1(4) .
C20 C19 C18 C17 -0.3(10) .
N1 C7 C8 C9 -0.6(7) .
N1 C11 C10 C9 -0.8(6) .
C12 C11 C10 C9 178.8(4) .
C16 C15 C14 C13 -2.5(8) .
C12 C13 C14 C15 1.5(7) .
C17 N3 C21 C20 -0.9(8) .
Cu1 N3 C21 C20 -178.1(4) .
C17 N3 C21 C22 179.8(5) .
Cu1 N3 C21 C22 2.6(6) .
N4 C22 C21 N3 1.5(7) .
C23 C22 C21 N3 179.8(5) .
N4 C22 C21 C20 -177.7(5) .
C23 C22 C21 C20 0.6(9) .
O2 C2 C3 C4 179.3(5) .
C1 C2 C3 C4 -2.3(7) .
O2 C2 C3 Cl1 -1.8(7) .
C1 C2 C3 Cl1 176.7(3) .
O3 C4 C3 C2 178.9(5) .
C5 C4 C3 C2 0.2(7) .
O3 C4 C3 Cl1 -0.1(8) .
C5 C4 C3 Cl1 -178.8(4) .
N4 C22 C23 C24 1.4(10) .
C21 C22 C23 C24 -176.9(6) .
C18 C19 C20 C21 -0.9(10) .
N3 C21 C20 C19 1.6(9) .
C22 C21 C20 C19 -179.2(6) .
C7 C8 C9 C10 1.9(7) .
C11 C10 C9 C8 -1.2(6) .
C22 C23 C24 C25 -0.3(12) .
C23 C24 C25 C26 -1.4(12) .
C21 N3 C17 C18 -0.4(9) .
Cu1 N3 C17 C18 176.3(4) .
C19 C18 C17 N3 1.0(10) .
C22 N4 C26 C25 -0.9(10) .
Cu1 N4 C26 C25 -177.8(5) .
C24 C25 C26 N4 2.0(11) .
N5 C27 C28 C29 -0.2(10) .
C30 C31 N5 C27 -1.6(8) .
C31 C31 N5 C27 177.7(5) 2_655
C28 C27 N5 C31 1.1(8) .
N5 C31 C30 C29 1.1(9) .
C31 C31 C30 C29 -178.3(6) 2_655
C31 C30 C29 C28 0.0(11) .
C27 C28 C29 C30 -0.4(11) .
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1 PubChem 139160690
