#------------------------------------------------------------------------------
#$Date: 2025-08-22 16:55:42 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301864 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/13/7211384.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_7211384
loop_
_publ_author_name
'Białońska, Agata'
'Drabent, Krzysztof'
'Filipowicz, Barbara'
'Siczek, Miłosz'
_publ_section_title
;
 Reversible guest vapour sorption in breathing crystals of a discrete
 ionic binuclear Cu(i) complex
;
_journal_issue                   46
_journal_name_full               CrystEngComm
_journal_page_first              9859
_journal_paper_doi               10.1039/c3ce41461b
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C36 H28 Cl4 Cu2 N16, 2(Cl O4), 2(C8 H10)'
_chemical_formula_sum            'C52 H48 Cl6 Cu2 N16 O8'
_chemical_formula_weight         1364.84
_chemical_name_systematic
;
bis(μ₂-4-(E)-(4-chlorobenzylidene)amino-4H-1,2,4-triazole)-bis((E)-4-(chlor
obenzylidene)amino-4H-1,2,4-triazole)-di-copper(i) diperchlorate m-xylene 
disolvate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 94.78(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.987(2)
_cell_length_b                   18.534(3)
_cell_length_c                   22.097(4)
_cell_measurement_reflns_used    12938
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.9286
_cell_measurement_theta_min      2.7706
_cell_volume                     2851.5(11)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution
;
SHELXL-97 (Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0690
_diffrn_reflns_av_unetI/netI     0.0960
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            47177
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.997
_diffrn_reflns_theta_min         2.873
_exptl_absorpt_coefficient_mu    1.096
_exptl_absorpt_correction_T_max  0.920
_exptl_absorpt_correction_T_min  0.790
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET)
(compiled May 29 2009,17:40:42)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_description       needle
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.651
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.844
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         11425
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.844
_refine_ls_R_factor_all          0.0950
_refine_ls_R_factor_gt           0.0422
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0371P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0736
_refine_ls_wR_factor_ref         0.0814
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6544
_reflns_number_total             11425
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c3ce41461b.txt
_cod_data_source_block           1-m-C8H10
_cod_database_code               7211384
#BEGIN Tags that were not found in dictionaries:
_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.
;
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_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_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
Cu Cu 0.46523(3) 0.43015(2) 0.55175(2) 0.01523(5) Uani 1 1 d . . . . .
Cl1 Cl 0.35456(8) 0.46649(2) 0.77781(2) 0.02852(11) Uani 1 1 d . . . . .
O1 O 0.3243(4) 0.40272(9) 0.81102(8) 0.0715(6) Uani 1 1 d . . . . .
O2 O 0.5142(2) 0.45708(10) 0.74125(7) 0.0502(4) Uani 1 1 d . . . . .
O3 O 0.1864(2) 0.48203(10) 0.73713(7) 0.0470(4) Uani 1 1 d . . . . .
O4 O 0.3898(2) 0.52577(8) 0.81782(7) 0.0429(4) Uani 1 1 d . . . . .
N1 N 0.4071(2) 0.52937(7) 0.57093(6) 0.0147(3) Uani 1 1 d . . . . .
N2 N 0.4230(2) 0.58486(7) 0.52880(6) 0.0141(3) Uani 1 1 d . . . . .
N3 N 0.3352(2) 0.63087(7) 0.61334(6) 0.0143(3) Uani 1 1 d . . . . .
N4 N 0.2863(2) 0.68674(7) 0.65218(6) 0.0160(3) Uani 1 1 d . . . . .
C1 C 0.2686(2) 0.66839(9) 0.70721(7) 0.0167(3) Uani 1 1 d . . . . .
H1A H 0.2872 0.6195 0.7191 0.020 Uiso 1 1 calc R U . . .
C2 C 0.2198(2) 0.72209(9) 0.75215(7) 0.0156(3) Uani 1 1 d . . . . .
C3 C 0.1885(2) 0.79498(9) 0.73698(8) 0.0185(3) Uani 1 1 d . . . . .
H3A H 0.1995 0.8108 0.6965 0.022 Uiso 1 1 calc R U . . .
C4 C 0.1417(3) 0.84391(9) 0.78074(8) 0.0197(4) Uani 1 1 d . . . . .
H4A H 0.1184 0.8931 0.7706 0.024 Uiso 1 1 calc R U . . .
C5 C 0.1293(2) 0.81972(9) 0.83985(8) 0.0189(3) Uani 1 1 d . . . . .
Cl5 Cl 0.07727(7) 0.88134(3) 0.89573(2) 0.02596(10) Uani 1 1 d . . . . .
C6 C 0.1586(2) 0.74793(10) 0.85588(8) 0.0193(4) Uani 1 1 d . . . . .
H6A H 0.1478 0.7324 0.8964 0.023 Uiso 1 1 calc R U . . .
C7 C 0.2040(2) 0.69922(9) 0.81170(8) 0.0181(3) Uani 1 1 d . . . . .
H7A H 0.2245 0.6499 0.8220 0.022 Uiso 1 1 calc R U . . .
C8 C 0.3535(2) 0.55812(8) 0.62091(7) 0.0161(3) Uani 1 1 d . . . . .
H8A H 0.3309 0.5324 0.6568 0.019 Uiso 1 1 calc R U . . .
C9 C 0.3792(2) 0.64484(9) 0.55587(7) 0.0152(3) Uani 1 1 d . . . . .
H9A H 0.3784 0.6914 0.5378 0.018 Uiso 1 1 calc R U . . .
N11 N 0.4199(2) 0.33819(7) 0.58953(6) 0.0158(3) Uani 1 1 d . . . . .
N12 N 0.3964(2) 0.27563(8) 0.55457(6) 0.0214(3) Uani 1 1 d . . . . .
N13 N 0.3404(2) 0.25148(7) 0.64884(6) 0.0150(3) Uani 1 1 d . . . . .
N14 N 0.2951(2) 0.20694(7) 0.69660(6) 0.0167(3) Uani 1 1 d . . . . .
C11 C 0.2869(2) 0.23723(9) 0.74825(7) 0.0166(3) Uani 1 1 d . . . . .
H11A H 0.3113 0.2874 0.7528 0.020 Uiso 1 1 calc R U . . .
C12 C 0.2396(2) 0.19376(9) 0.80035(7) 0.0151(3) Uani 1 1 d . . . . .
C13 C 0.2075(3) 0.11926(9) 0.79581(7) 0.0185(3) Uani 1 1 d . . . . .
H13A H 0.2167 0.0954 0.7581 0.022 Uiso 1 1 calc R U . . .
C14 C 0.1623(3) 0.08042(9) 0.84625(8) 0.0187(3) Uani 1 1 d . . . . .
H14A H 0.1413 0.0298 0.8435 0.022 Uiso 1 1 calc R U . . .
C15 C 0.1481(2) 0.11622(9) 0.90062(7) 0.0160(3) Uani 1 1 d . . . . .
Cl15 Cl 0.09040(6) 0.06720(2) 0.96397(2) 0.02036(9) Uani 1 1 d . . . . .
C16 C 0.1796(2) 0.18986(9) 0.90668(7) 0.0184(3) Uani 1 1 d . . . . .
H16A H 0.1698 0.2133 0.9445 0.022 Uiso 1 1 calc R U . . .
C17 C 0.2257(2) 0.22837(9) 0.85606(7) 0.0175(3) Uani 1 1 d . . . . .
H17A H 0.2481 0.2788 0.8593 0.021 Uiso 1 1 calc R U . . .
C18 C 0.3865(2) 0.32268(8) 0.64568(7) 0.0151(3) Uani 1 1 d . . . . .
H18A H 0.3932 0.3557 0.6787 0.018 Uiso 1 1 calc R U . . .
C19 C 0.3488(3) 0.22522(9) 0.59178(8) 0.0216(4) Uani 1 1 d . . . . .
H19A H 0.3233 0.1765 0.5804 0.026 Uiso 1 1 calc R U . . .
C21 C -0.0159(3) 0.38328(10) -0.00555(9) 0.0282(4) Uani 1 1 d . . . . .
C22 C -0.0319(3) 0.41578(10) 0.05065(9) 0.0257(4) Uani 1 1 d . . . . .
H22A H -0.1506 0.4124 0.0685 0.031 Uiso 1 1 calc R U . . .
C23 C 0.1187(3) 0.45283(10) 0.08156(9) 0.0264(4) Uani 1 1 d . . . . .
C24 C 0.2920(3) 0.45786(10) 0.05464(10) 0.0301(4) Uani 1 1 d . . . . .
H24A H 0.3977 0.4827 0.0750 0.036 Uiso 1 1 calc R U . . .
C25 C 0.3104(3) 0.42680(11) -0.00159(10) 0.0328(5) Uani 1 1 d . . . . .
H25A H 0.4286 0.4307 -0.0198 0.039 Uiso 1 1 calc R U . . .
C26 C 0.1581(3) 0.39011(10) -0.03153(9) 0.0325(5) Uani 1 1 d . . . . .
H26A H 0.1724 0.3694 -0.0702 0.039 Uiso 1 1 calc R U . . .
C27 C -0.1833(3) 0.34504(12) -0.03847(11) 0.0417(6) Uani 1 1 d . . . . .
H27A H -0.2928 0.3457 -0.0135 0.063 Uiso 1 1 calc R U . . .
H27B H -0.1477 0.2950 -0.0463 0.063 Uiso 1 1 calc R U . . .
H27C H -0.2187 0.3695 -0.0771 0.063 Uiso 1 1 calc R U . . .
C28 C 0.0950(3) 0.48819(12) 0.14178(9) 0.0353(5) Uani 1 1 d . . . . .
H28A H -0.0345 0.4787 0.1538 0.053 Uiso 0.27(3) 1 calc R U P A 1
H28B H 0.1141 0.5404 0.1382 0.053 Uiso 0.27(3) 1 calc R U P A 1
H28C H 0.1900 0.4685 0.1725 0.053 Uiso 0.27(3) 1 calc R U P A 1
H28D H 0.2199 0.5057 0.1593 0.053 Uiso 0.73(3) 1 calc R U P A 2
H28E H 0.0438 0.4530 0.1694 0.053 Uiso 0.73(3) 1 calc R U P A 2
H28F H 0.0058 0.5289 0.1359 0.053 Uiso 0.73(3) 1 calc R U P A 2
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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_site_symmetry_3
N11 Cu N1 134.14(6) .
N11 Cu N2 110.34(6) 3_666
N1 Cu N2 115.26(5) 3_666
O1 Cl1 O4 110.43(11) .
O1 Cl1 O2 110.20(12) .
O4 Cl1 O2 109.94(11) .
O1 Cl1 O3 109.85(12) .
O4 Cl1 O3 108.81(10) .
O2 Cl1 O3 107.56(10) .
C8 N1 N2 107.87(13) .
C8 N1 Cu 130.61(11) .
N2 N1 Cu 121.51(10) .
C9 N2 N1 106.58(13) .
C9 N2 Cu 129.84(11) 3_666
N1 N2 Cu 122.90(10) 3_666
C9 N3 C8 106.12(13) .
C9 N3 N4 121.11(13) .
C8 N3 N4 132.76(13) .
C1 N4 N3 115.63(14) .
N4 C1 C2 120.66(15) .
N4 C1 H1A 119.7 .
C2 C1 H1A 119.7 .
C7 C2 C3 119.62(15) .
C7 C2 C1 118.26(15) .
C3 C2 C1 122.13(15) .
C4 C3 C2 120.30(16) .
C4 C3 H3A 119.9 .
C2 C3 H3A 119.9 .
C3 C4 C5 118.80(16) .
C3 C4 H4A 120.6 .
C5 C4 H4A 120.6 .
C6 C5 C4 121.96(15) .
C6 C5 Cl5 118.87(13) .
C4 C5 Cl5 119.17(13) .
C7 C6 C5 118.85(16) .
C7 C6 H6A 120.6 .
C5 C6 H6A 120.6 .
C6 C7 C2 120.47(16) .
C6 C7 H7A 119.8 .
C2 C7 H7A 119.8 .
N1 C8 N3 109.24(14) .
N1 C8 H8A 125.4 .
N3 C8 H8A 125.4 .
N2 C9 N3 110.19(14) .
N2 C9 H9A 124.9 .
N3 C9 H9A 124.9 .
C18 N11 N12 108.61(13) .
C18 N11 Cu 130.44(11) .
N12 N11 Cu 120.58(10) .
C19 N12 N11 105.68(13) .
C19 N13 C18 105.75(13) .
C19 N13 N14 121.32(13) .
C18 N13 N14 132.92(13) .
C11 N14 N13 116.43(14) .
N14 C11 C12 119.35(15) .
N14 C11 H11A 120.3 .
C12 C11 H11A 120.3 .
C17 C12 C13 119.51(15) .
C17 C12 C11 118.43(15) .
C13 C12 C11 122.06(15) .
C14 C13 C12 120.02(15) .
C14 C13 H13A 120.0 .
C12 C13 H13A 120.0 .
C15 C14 C13 119.16(15) .
C15 C14 H14A 120.4 .
C13 C14 H14A 120.4 .
C14 C15 C16 122.24(15) .
C14 C15 Cl15 119.04(13) .
C16 C15 Cl15 118.72(13) .
C15 C16 C17 118.30(15) .
C15 C16 H16A 120.9 .
C17 C16 H16A 120.9 .
C16 C17 C12 120.77(16) .
C16 C17 H17A 119.6 .
C12 C17 H17A 119.6 .
N11 C18 N13 108.79(14) .
N11 C18 H18A 125.6 .
N13 C18 H18A 125.6 .
N12 C19 N13 111.18(15) .
N12 C19 H19A 124.4 .
N13 C19 H19A 124.4 .
C22 C21 C26 117.7(2) .
C22 C21 C27 121.24(19) .
C26 C21 C27 120.96(19) .
C23 C22 C21 122.61(19) .
C23 C22 H22A 118.7 .
C21 C22 H22A 118.7 .
C22 C23 C24 118.20(19) .
C22 C23 C28 121.06(18) .
C24 C23 C28 120.72(19) .
C25 C24 C23 120.2(2) .
C25 C24 H24A 119.9 .
C23 C24 H24A 119.9 .
C26 C25 C24 120.51(19) .
C26 C25 H25A 119.7 .
C24 C25 H25A 119.7 .
C25 C26 C21 120.71(19) .
C25 C26 H26A 119.6 .
C21 C26 H26A 119.6 .
C21 C27 H27A 109.5 .
C21 C27 H27B 109.5 .
H27A C27 H27B 109.5 .
C21 C27 H27C 109.5 .
H27A C27 H27C 109.5 .
H27B C27 H27C 109.5 .
C23 C28 H28A 109.5 .
C23 C28 H28B 109.5 .
H28A C28 H28B 109.5 .
C23 C28 H28C 109.5 .
H28A C28 H28C 109.5 .
H28B C28 H28C 109.5 .
C23 C28 H28D 109.5 .
C23 C28 H28E 109.5 .
H28D C28 H28E 109.5 .
C23 C28 H28F 109.5 .
H28D C28 H28F 109.5 .
H28E C28 H28F 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu N11 1.9356(14) .
Cu N1 1.9379(14) .
Cu N2 2.0215(14) 3_666
Cl1 O1 1.4163(17) .
Cl1 O4 1.4188(15) .
Cl1 O2 1.4414(17) .
Cl1 O3 1.4474(17) .
N1 C8 1.309(2) .
N1 N2 1.3979(18) .
N2 C9 1.311(2) .
N2 Cu 2.0214(14) 3_666
N3 C9 1.356(2) .
N3 C8 1.363(2) .
N3 N4 1.4052(18) .
N4 C1 1.279(2) .
C1 C2 1.466(2) .
C1 H1A 0.9500 .
C2 C7 1.395(2) .
C2 C3 1.405(2) .
C3 C4 1.385(2) .
C3 H3A 0.9500 .
C4 C5 1.391(2) .
C4 H4A 0.9500 .
C5 C6 1.388(2) .
C5 Cl5 1.7423(16) .
C6 C7 1.386(2) .
C6 H6A 0.9500 .
C7 H7A 0.9500 .
C8 H8A 0.9500 .
C9 H9A 0.9500 .
N11 C18 1.313(2) .
N11 N12 1.3954(19) .
N12 C19 1.306(2) .
N13 C19 1.357(2) .
N13 C18 1.361(2) .
N13 N14 1.3970(18) .
N14 C11 1.277(2) .
C11 C12 1.465(2) .
C11 H11A 0.9500 .
C12 C17 1.399(2) .
C12 C13 1.401(2) .
C13 C14 1.385(2) .
C13 H13A 0.9500 .
C14 C15 1.383(2) .
C14 H14A 0.9500 .
C15 C16 1.387(2) .
C15 Cl15 1.7441(16) .
C16 C17 1.387(2) .
C16 H16A 0.9500 .
C17 H17A 0.9500 .
C18 H18A 0.9500 .
C19 H19A 0.9500 .
C21 C22 1.393(3) .
C21 C26 1.393(3) .
C21 C27 1.503(3) .
C22 C23 1.388(3) .
C22 H22A 0.9500 .
C23 C24 1.396(3) .
C23 C28 1.505(3) .
C24 C25 1.385(3) .
C24 H24A 0.9500 .
C25 C26 1.384(3) .
C25 H25A 0.9500 .
C26 H26A 0.9500 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C28 H28D 0.9800 .
C28 H28E 0.9800 .
C28 H28F 0.9800 .
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_4
C8 N1 N2 C9 0.44(18) . .
Cu N1 N2 C9 -178.36(11) . .
C8 N1 N2 Cu 171.86(11) . 3_666
Cu N1 N2 Cu -6.95(17) . 3_666
C9 N3 N4 C1 -172.49(15) . .
C8 N3 N4 C1 6.2(3) . .
N3 N4 C1 C2 179.42(14) . .
N4 C1 C2 C7 -179.40(16) . .
N4 C1 C2 C3 0.7(3) . .
C7 C2 C3 C4 -0.2(3) . .
C1 C2 C3 C4 179.66(16) . .
C2 C3 C4 C5 1.0(3) . .
C3 C4 C5 C6 -1.3(3) . .
C3 C4 C5 Cl5 178.16(13) . .
C4 C5 C6 C7 0.8(3) . .
Cl5 C5 C6 C7 -178.63(13) . .
C5 C6 C7 C2 0.0(3) . .
C3 C2 C7 C6 -0.3(2) . .
C1 C2 C7 C6 179.86(16) . .
N2 N1 C8 N3 -0.54(18) . .
Cu N1 C8 N3 178.12(11) . .
C9 N3 C8 N1 0.43(18) . .
N4 N3 C8 N1 -178.44(15) . .
N1 N2 C9 N3 -0.18(18) . .
Cu N2 C9 N3 -170.78(11) 3_666 .
C8 N3 C9 N2 -0.14(18) . .
N4 N3 C9 N2 178.89(14) . .
C18 N11 N12 C19 0.25(19) . .
Cu N11 N12 C19 -173.50(12) . .
C19 N13 N14 C11 -178.54(16) . .
C18 N13 N14 C11 2.8(3) . .
N13 N14 C11 C12 179.87(14) . .
N14 C11 C12 C17 -178.09(16) . .
N14 C11 C12 C13 1.6(2) . .
C17 C12 C13 C14 0.0(3) . .
C11 C12 C13 C14 -179.71(16) . .
C12 C13 C14 C15 0.5(3) . .
C13 C14 C15 C16 -0.7(3) . .
C13 C14 C15 Cl15 179.78(13) . .
C14 C15 C16 C17 0.3(3) . .
Cl15 C15 C16 C17 179.91(13) . .
C15 C16 C17 C12 0.1(3) . .
C13 C12 C17 C16 -0.3(3) . .
C11 C12 C17 C16 179.41(16) . .
N12 N11 C18 N13 -0.28(18) . .
Cu N11 C18 N13 172.64(11) . .
C19 N13 C18 N11 0.21(19) . .
N14 N13 C18 N11 178.97(15) . .
N11 N12 C19 N13 -0.1(2) . .
C18 N13 C19 N12 0.0(2) . .
N14 N13 C19 N12 -178.99(15) . .
C26 C21 C22 C23 -1.3(3) . .
C27 C21 C22 C23 -178.55(18) . .
C21 C22 C23 C24 0.5(3) . .
C21 C22 C23 C28 179.08(17) . .
C22 C23 C24 C25 0.4(3) . .
C28 C23 C24 C25 -178.21(18) . .
C23 C24 C25 C26 -0.4(3) . .
C24 C25 C26 C21 -0.5(3) . .
C22 C21 C26 C25 1.3(3) . .
C27 C21 C26 C25 178.53(19) . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139197330
