#------------------------------------------------------------------------------
#$Date: 2025-08-22 16:55:42 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301864 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/13/7211385.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_7211385
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 p-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                 91.75(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.946(2)
_cell_length_b                   18.278(3)
_cell_length_c                   22.450(4)
_cell_measurement_reflns_used    6479
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.7776
_cell_measurement_theta_min      2.8672
_cell_volume                     2848.9(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 0.999
_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  0.0836
_diffrn_reflns_av_unetI/netI     0.1033
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            24142
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.998
_diffrn_reflns_theta_min         2.875
_exptl_absorpt_coefficient_mu    1.097
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_correction_T_min  0.849
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov  6 2009,16:24:50)
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    1.591
_exptl_crystal_description       needle
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.425
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.847
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         6207
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      0.849
_refine_ls_R_factor_all          0.1048
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0315P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0652
_refine_ls_wR_factor_ref         0.0768
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3370
_reflns_number_total             6207
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c3ce41461b.txt
_cod_data_source_block           1-p-C8H10
_cod_database_code               7211385
#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 0.46468(5) 0.92811(2) 0.04981(2) 0.02658(11) Uani 1 1 d . . . . .
Cl1 Cl 0.32456(13) 0.95646(5) 0.27809(4) 0.0422(2) Uani 1 1 d . . . . .
O1 O 0.3986(4) 1.02139(12) 0.30429(11) 0.0604(7) Uani 1 1 d . . . . .
O2 O 0.2004(8) 0.9654(4) 0.2263(2) 0.0553(16) Uani 0.723(10) 1 d . U P A 1
O3 O 0.2115(8) 0.9165(3) 0.32308(19) 0.0449(13) Uani 0.723(10) 1 d . U P A 1
O4 O 0.4788(6) 0.9092(3) 0.2624(3) 0.0649(19) Uani 0.723(10) 1 d . . P A 1
O21 O 0.1629(18) 0.9947(7) 0.2486(6) 0.040(3) Uani 0.277(10) 1 d . U P A 2
O31 O 0.297(2) 0.8992(7) 0.3074(7) 0.055(3) Uani 0.277(10) 1 d . U P A 2
O41 O 0.4698(16) 0.9472(7) 0.2285(6) 0.062(4) Uani 0.277(10) 1 d . U P A 2
N1 N 0.3944(3) 1.02683(12) 0.06986(10) 0.0237(6) Uani 1 1 d . . . . .
N2 N 0.4088(3) 1.08455(12) 0.02912(10) 0.0238(6) Uani 1 1 d . . . . .
N3 N 0.3108(3) 1.12846(12) 0.11375(10) 0.0231(6) Uani 1 1 d . . . . .
N4 N 0.2591(3) 1.18350(12) 0.15379(10) 0.0252(6) Uani 1 1 d . . . . .
C1 C 0.2355(4) 1.16256(16) 0.20745(13) 0.0263(7) Uani 1 1 d . . . . .
H1 H 0.2489 1.1122 0.2172 0.032 Uiso 1 1 calc R U . . .
C2 C 0.1883(4) 1.21500(16) 0.25395(13) 0.0244(7) Uani 1 1 d . . . . .
C3 C 0.1666(4) 1.28959(16) 0.24184(13) 0.0291(7) Uani 1 1 d . . . . .
H3 H 0.1785 1.3071 0.2023 0.035 Uiso 1 1 calc R U . . .
C4 C 0.1280(4) 1.33798(17) 0.28712(14) 0.0324(8) Uani 1 1 d . . . . .
H4 H 0.1146 1.3888 0.2791 0.039 Uiso 1 1 calc R U . . .
C5 C 0.1093(4) 1.31125(18) 0.34438(13) 0.0312(8) Uani 1 1 d . . . . .
Cl5 Cl 0.06670(12) 1.37240(5) 0.40197(4) 0.0411(2) Uani 1 1 d . . . . .
C6 C 0.1251(4) 1.23765(17) 0.35747(14) 0.0313(8) Uani 1 1 d . . . . .
H6 H 0.1094 1.2201 0.3969 0.038 Uiso 1 1 calc R U . . .
C7 C 0.1647(4) 1.19015(17) 0.31136(13) 0.0283(7) Uani 1 1 d . . . . .
H7 H 0.1758 1.1393 0.3194 0.034 Uiso 1 1 calc R U . . .
C8 C 0.3348(4) 1.05493(15) 0.11995(13) 0.0249(7) Uani 1 1 d . . . . .
H8 H 0.3118 1.0279 0.1552 0.030 Uiso 1 1 calc R U . . .
C9 C 0.3579(4) 1.14410(16) 0.05722(13) 0.0252(7) Uani 1 1 d . . . . .
H9 H 0.3547 1.1917 0.0402 0.030 Uiso 1 1 calc R U . . .
N11 N 0.4357(3) 0.83396(13) 0.08708(10) 0.0258(6) Uani 1 1 d . . . . .
N12 N 0.4602(4) 0.76819(13) 0.05610(11) 0.0330(6) Uani 1 1 d . . . . .
N13 N 0.3817(3) 0.74455(13) 0.14842(10) 0.0258(6) Uani 1 1 d . . . . .
N14 N 0.3356(3) 0.69985(13) 0.19622(11) 0.0273(6) Uani 1 1 d . . . . .
C11 C 0.3146(4) 0.73140(16) 0.24606(13) 0.0273(7) Uani 1 1 d . . . . .
H11 H 0.3321 0.7828 0.2495 0.033 Uiso 1 1 calc R U . . .
C12 C 0.2636(4) 0.68825(16) 0.29819(13) 0.0248(7) Uani 1 1 d . . . . .
C13 C 0.2395(4) 0.61279(16) 0.29524(13) 0.0277(7) Uani 1 1 d . . . . .
H13 H 0.2567 0.5879 0.2587 0.033 Uiso 1 1 calc R U . . .
C14 C 0.1907(4) 0.57409(17) 0.34518(13) 0.0272(7) Uani 1 1 d . . . . .
H14 H 0.1730 0.5226 0.3432 0.033 Uiso 1 1 calc R U . . .
C15 C 0.1677(4) 0.61115(17) 0.39832(13) 0.0266(7) Uani 1 1 d . . . . .
Cl15 Cl 0.10630(10) 0.56228(4) 0.46149(3) 0.03061(19) Uani 1 1 d . . . . .
C16 C 0.1909(4) 0.68591(16) 0.40263(13) 0.0269(7) Uani 1 1 d . . . . .
H16 H 0.1740 0.7106 0.4393 0.032 Uiso 1 1 calc R U . . .
C17 C 0.2395(4) 0.72399(16) 0.35200(13) 0.0275(7) Uani 1 1 d . . . . .
H17 H 0.2568 0.7755 0.3541 0.033 Uiso 1 1 calc R U . . .
C18 C 0.3911(4) 0.81828(16) 0.14155(13) 0.0273(7) Uani 1 1 d . . . . .
H18 H 0.3685 0.8532 0.1719 0.033 Uiso 1 1 calc R U . . .
C19 C 0.4270(4) 0.71691(17) 0.09478(13) 0.0335(8) Uani 1 1 d . . . . .
H19 H 0.4339 0.6661 0.0863 0.040 Uiso 1 1 calc R U . . .
C21 C 0.0064(5) 1.07066(17) 0.44143(14) 0.0362(8) Uani 1 1 d . . . . .
C22 C -0.0472(5) 1.11442(19) 0.48832(16) 0.0460(9) Uani 1 1 d . . . . .
H22 H -0.1785 1.1281 0.4911 0.055 Uiso 1 1 calc R U . . .
C23 C 0.0841(5) 1.13880(18) 0.53120(16) 0.0453(9) Uani 1 1 d . . . . .
H23 H 0.0413 1.1685 0.5629 0.054 Uiso 1 1 calc R U . . .
C24 C 0.2758(5) 1.12081(18) 0.52889(15) 0.0421(9) Uani 1 1 d . . . . .
C25 C 0.3315(5) 1.07680(17) 0.48199(15) 0.0385(8) Uani 1 1 d . . . . .
H25 H 0.4629 1.0631 0.4793 0.046 Uiso 1 1 calc R U . . .
C26 C 0.2001(5) 1.05260(16) 0.43925(15) 0.0395(9) Uani 1 1 d . . . . .
H26 H 0.2430 1.0229 0.4076 0.047 Uiso 1 1 calc R U . . .
C27 C -0.1351(5) 1.04387(18) 0.39411(15) 0.0481(10) Uani 1 1 d . . . . .
H27A H -0.1726 1.0846 0.3678 0.072 Uiso 1 1 calc R U . . .
H27B H -0.2496 1.0243 0.4130 0.072 Uiso 1 1 calc R U . . .
H27C H -0.0752 1.0053 0.3707 0.072 Uiso 1 1 calc R U . . .
C28 C 0.4214(5) 1.1453(2) 0.57589(16) 0.0599(11) Uani 1 1 d . . . . .
H28A H 0.3575 1.1755 0.6054 0.090 Uiso 1 1 calc R U . . .
H28B H 0.5225 1.1739 0.5572 0.090 Uiso 1 1 calc R U . . .
H28C H 0.4788 1.1023 0.5956 0.090 Uiso 1 1 calc R U . . .
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
N1 Cu N11 134.80(10) .
N1 Cu N2 115.69(9) 3_675
N11 Cu N2 109.48(9) 3_675
O31 Cl1 O1 122.8(7) .
O1 Cl1 O4 110.1(2) .
O1 Cl1 O2 116.3(3) .
O4 Cl1 O2 107.8(3) .
O31 Cl1 O21 120.5(9) .
O1 Cl1 O21 92.9(6) .
O1 Cl1 O3 108.8(2) .
O4 Cl1 O3 106.6(3) .
O2 Cl1 O3 106.8(3) .
O31 Cl1 O41 113.8(7) .
O1 Cl1 O41 99.0(4) .
O21 Cl1 O41 103.7(6) .
C8 N1 N2 107.1(2) .
C8 N1 Cu 130.9(2) .
N2 N1 Cu 121.93(18) .
C9 N2 N1 106.6(2) .
C9 N2 Cu 130.5(2) 3_675
N1 N2 Cu 121.93(17) 3_675
C9 N3 C8 105.8(2) .
C9 N3 N4 121.6(2) .
C8 N3 N4 132.5(2) .
C1 N4 N3 115.6(2) .
N4 C1 C2 120.9(3) .
N4 C1 H1 119.5 .
C2 C1 H1 119.5 .
C7 C2 C3 119.2(3) .
C7 C2 C1 119.1(3) .
C3 C2 C1 121.7(3) .
C4 C3 C2 120.3(3) .
C4 C3 H3 119.9 .
C2 C3 H3 119.9 .
C3 C4 C5 118.9(3) .
C3 C4 H4 120.5 .
C5 C4 H4 120.5 .
C6 C5 C4 122.2(3) .
C6 C5 Cl5 118.8(2) .
C4 C5 Cl5 119.1(3) .
C5 C6 C7 117.9(3) .
C5 C6 H6 121.1 .
C7 C6 H6 121.1 .
C2 C7 C6 121.6(3) .
C2 C7 H7 119.2 .
C6 C7 H7 119.2 .
N1 C8 N3 109.8(2) .
N1 C8 H8 125.1 .
N3 C8 H8 125.1 .
N2 C9 N3 110.6(3) .
N2 C9 H9 124.7 .
N3 C9 H9 124.7 .
C18 N11 N12 108.3(2) .
C18 N11 Cu 129.4(2) .
N12 N11 Cu 122.31(17) .
C19 N12 N11 105.0(2) .
C19 N13 C18 104.9(2) .
C19 N13 N14 122.1(2) .
C18 N13 N14 133.0(2) .
C11 N14 N13 116.5(2) .
N14 C11 C12 119.8(3) .
N14 C11 H11 120.1 .
C12 C11 H11 120.1 .
C17 C12 C13 119.4(3) .
C17 C12 C11 118.7(3) .
C13 C12 C11 121.9(3) .
C14 C13 C12 120.2(3) .
C14 C13 H13 119.9 .
C12 C13 H13 119.9 .
C13 C14 C15 119.2(3) .
C13 C14 H14 120.4 .
C15 C14 H14 120.4 .
C16 C15 C14 121.9(3) .
C16 C15 Cl15 118.8(2) .
C14 C15 Cl15 119.2(2) .
C15 C16 C17 118.2(3) .
C15 C16 H16 120.9 .
C17 C16 H16 120.9 .
C16 C17 C12 121.1(3) .
C16 C17 H17 119.4 .
C12 C17 H17 119.4 .
N11 C18 N13 109.8(3) .
N11 C18 H18 125.1 .
N13 C18 H18 125.1 .
N12 C19 N13 112.1(3) .
N12 C19 H19 124.0 .
N13 C19 H19 124.0 .
C22 C21 C26 116.7(3) .
C22 C21 C27 122.7(3) .
C26 C21 C27 120.7(3) .
C23 C22 C21 122.0(3) .
C23 C22 H22 119.0 .
C21 C22 H22 119.0 .
C24 C23 C22 121.1(3) .
C24 C23 H23 119.4 .
C22 C23 H23 119.4 .
C23 C24 C25 117.4(3) .
C23 C24 C28 122.2(3) .
C25 C24 C28 120.4(3) .
C26 C25 C24 121.4(3) .
C26 C25 H25 119.3 .
C24 C25 H25 119.3 .
C25 C26 C21 121.4(3) .
C25 C26 H26 119.3 .
C21 C26 H26 119.3 .
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 .
C24 C28 H28A 109.5 .
C24 C28 H28B 109.5 .
H28A C28 H28B 109.5 .
C24 C28 H28C 109.5 .
H28A C28 H28C 109.5 .
H28B C28 H28C 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu N1 1.926(2) .
Cu N11 1.927(2) .
Cu N2 2.015(2) 3_675
Cl1 O31 1.254(12) .
Cl1 O1 1.414(2) .
Cl1 O4 1.428(4) .
Cl1 O2 1.436(5) .
Cl1 O21 1.464(12) .
Cl1 O3 1.489(5) .
Cl1 O41 1.535(12) .
N1 C8 1.315(3) .
N1 N2 1.402(3) .
N2 C9 1.312(3) .
N2 Cu 2.015(2) 3_675
N3 C9 1.351(3) .
N3 C8 1.361(3) .
N3 N4 1.403(3) .
N4 C1 1.279(3) .
C1 C2 1.462(4) .
C1 H1 0.9500 .
C2 C7 1.381(4) .
C2 C3 1.397(4) .
C3 C4 1.380(4) .
C3 H3 0.9500 .
C4 C5 1.385(4) .
C4 H4 0.9500 .
C5 C6 1.381(4) .
C5 Cl5 1.741(3) .
C6 C7 1.385(4) .
C6 H6 0.9500 .
C7 H7 0.9500 .
C8 H8 0.9500 .
C9 H9 0.9500 .
N11 C18 1.303(3) .
N11 N12 1.402(3) .
N12 C19 1.303(3) .
N13 C19 1.352(3) .
N13 C18 1.358(3) .
N13 N14 1.394(3) .
N14 C11 1.271(3) .
C11 C12 1.464(4) .
C11 H11 0.9500 .
C12 C17 1.388(4) .
C12 C13 1.391(4) .
C13 C14 1.377(4) .
C13 H13 0.9500 .
C14 C15 1.385(4) .
C14 H14 0.9500 .
C15 C16 1.379(4) .
C15 Cl15 1.740(3) .
C16 C17 1.384(4) .
C16 H16 0.9500 .
C17 H17 0.9500 .
C18 H18 0.9500 .
C19 H19 0.9500 .
C21 C22 1.382(4) .
C21 C26 1.387(4) .
C21 C27 1.507(4) .
C22 C23 1.380(4) .
C22 H22 0.9500 .
C23 C24 1.374(4) .
C23 H23 0.9500 .
C24 C25 1.389(4) .
C24 C28 1.507(5) .
C25 C26 1.377(4) .
C25 H25 0.9500 .
C26 H26 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 .
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 0.3(3) . .
Cu N1 N2 C9 -177.54(18) . .
C8 N1 N2 Cu 169.91(18) . 3_675
Cu N1 N2 Cu -8.0(3) . 3_675
C9 N3 N4 C1 -173.6(3) . .
C8 N3 N4 C1 2.9(4) . .
N3 N4 C1 C2 177.8(2) . .
N4 C1 C2 C7 -179.8(3) . .
N4 C1 C2 C3 0.2(4) . .
C7 C2 C3 C4 2.0(4) . .
C1 C2 C3 C4 -177.9(3) . .
C2 C3 C4 C5 -0.7(4) . .
C3 C4 C5 C6 -1.0(5) . .
C3 C4 C5 Cl5 178.4(2) . .
C4 C5 C6 C7 1.2(4) . .
Cl5 C5 C6 C7 -178.1(2) . .
C3 C2 C7 C6 -1.8(4) . .
C1 C2 C7 C6 178.2(3) . .
C5 C6 C7 C2 0.2(4) . .
N2 N1 C8 N3 -0.4(3) . .
Cu N1 C8 N3 177.24(18) . .
C9 N3 C8 N1 0.3(3) . .
N4 N3 C8 N1 -176.6(3) . .
N1 N2 C9 N3 -0.2(3) . .
Cu N2 C9 N3 -168.53(18) 3_675 .
C8 N3 C9 N2 0.0(3) . .
N4 N3 C9 N2 177.3(2) . .
C18 N11 N12 C19 0.3(3) . .
Cu N11 N12 C19 -179.1(2) . .
C19 N13 N14 C11 173.1(3) . .
C18 N13 N14 C11 -8.0(4) . .
N13 N14 C11 C12 179.2(2) . .
N14 C11 C12 C17 -179.4(3) . .
N14 C11 C12 C13 0.9(4) . .
C17 C12 C13 C14 0.5(4) . .
C11 C12 C13 C14 -179.7(3) . .
C12 C13 C14 C15 -0.6(4) . .
C13 C14 C15 C16 0.5(4) . .
C13 C14 C15 Cl15 -179.9(2) . .
C14 C15 C16 C17 -0.3(4) . .
Cl15 C15 C16 C17 -180.0(2) . .
C15 C16 C17 C12 0.3(4) . .
C13 C12 C17 C16 -0.4(4) . .
C11 C12 C17 C16 179.9(3) . .
N12 N11 C18 N13 -0.9(3) . .
Cu N11 C18 N13 178.49(18) . .
C19 N13 C18 N11 1.1(3) . .
N14 N13 C18 N11 -178.0(3) . .
N11 N12 C19 N13 0.4(3) . .
C18 N13 C19 N12 -0.9(3) . .
N14 N13 C19 N12 178.3(2) . .
C26 C21 C22 C23 -0.4(5) . .
C27 C21 C22 C23 -179.7(3) . .
C21 C22 C23 C24 0.4(5) . .
C22 C23 C24 C25 -0.4(5) . .
C22 C23 C24 C28 -178.6(3) . .
C23 C24 C25 C26 0.5(5) . .
C28 C24 C25 C26 178.6(3) . .
C24 C25 C26 C21 -0.5(5) . .
C22 C21 C26 C25 0.4(5) . .
C27 C21 C26 C25 179.8(3) . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139197331
