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#$Date: 2025-08-21 00:01:10 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301838 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/80/4328019.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_4328019
loop_
_publ_author_name
'Daniel L. Reger'
'Agota Debreczeni'
'Mark D. Smith'
'Julia Jezierska'
'Andrew Ozarowski'
_publ_contact_author_address
;
Department of Chemistry and Biochemistry
University of South Carolina
Columbia, South Carolina 29208
USA
;
_publ_contact_author_email       reger@mail.chem.sc.edu
_publ_contact_author_fax         '1 803 777 9521'
_publ_contact_author_name        'Professor Daniel L. Reger'
_publ_contact_author_phone       '1 803 777 2587'
_publ_section_title
;
 Copper(II) Carboxylate Dimers Prepared from Ligands Designed to Form a
 Robust π...π Stacking Synthon: Supramolecular Structures and Molecular
 Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1068
_journal_page_last               1083
_journal_paper_doi               10.1021/ic202198k
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C58 H40 Cu2 N4 O18, 2(C H2 Cl2)'
_chemical_formula_sum            'C60 H44 Cl4 Cu2 N4 O18'
_chemical_formula_weight         1377.87
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.2120(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.5527(4)
_cell_length_b                   19.5974(11)
_cell_length_c                   18.7062(10)
_cell_measurement_reflns_used    8094
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.995
_cell_measurement_theta_min      2.350
_cell_volume                     2746.9(3)
_computing_cell_refinement       'SAINT-Plus Version 6.45 (Bruker, 2001)'
_computing_data_collection       'SMART Version 5.625 (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus Version 6.45 (Bruker, 2001)'
_computing_molecular_graphics    various
_computing_publication_material  'SHELXTL Version 6.14 (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       'omega scans'
_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  0.0811
_diffrn_reflns_av_sigmaI/netI    0.0670
_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       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            31370
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    1.052
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_description       bar
_exptl_crystal_F_000             1404
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.960
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         4844
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.953
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0477
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0696P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1176
_refine_ls_wR_factor_ref         0.1265
_reflns_number_gt                3569
_reflns_number_total             4844
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202198k_si_001_3.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4328019
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu 0.42648(6) 0.50907(2) 0.55936(2) 0.01556(15) Uani 1 1 d .
C1 C 0.0652(5) 0.5930(2) 0.2859(2) 0.0246(9) Uani 1 1 d .
C2 C 0.0562(5) 0.5968(2) 0.2069(2) 0.0235(9) Uani 1 1 d .
C3 C 0.1246(5) 0.6548(2) 0.1741(2) 0.0231(9) Uani 1 1 d .
C4 C 0.2107(5) 0.7079(2) 0.2164(2) 0.0242(9) Uani 1 1 d .
C5 C 0.2296(5) 0.7032(2) 0.2960(2) 0.0274(10) Uani 1 1 d .
C6 C -0.0231(6) 0.5451(2) 0.1645(2) 0.0327(11) Uani 1 1 d .
H6 H -0.0665 0.5058 0.1864 0.039 Uiso 1 1 calc R
C7 C -0.0400(6) 0.5500(3) 0.0895(3) 0.0413(12) Uani 1 1 d .
H7 H -0.0963 0.5145 0.0606 0.050 Uiso 1 1 calc R
C8 C 0.0243(6) 0.6059(3) 0.0578(2) 0.0391(12) Uani 1 1 d .
H8 H 0.0107 0.6087 0.0067 0.047 Uiso 1 1 calc R
C9 C 0.1099(5) 0.6594(2) 0.0982(2) 0.0286(10) Uani 1 1 d .
C10 C 0.1823(5) 0.7183(2) 0.0664(2) 0.0337(11) Uani 1 1 d .
H10 H 0.1734 0.7223 0.0155 0.040 Uiso 1 1 calc R
C11 C 0.2628(6) 0.7678(2) 0.1084(3) 0.0383(12) Uani 1 1 d .
H11 H 0.3101 0.8066 0.0869 0.046 Uiso 1 1 calc R
C12 C 0.2778(5) 0.7628(2) 0.1850(3) 0.0320(11) Uani 1 1 d .
H12 H 0.3352 0.7980 0.2140 0.038 Uiso 1 1 calc R
C13 C 0.1639(6) 0.6416(2) 0.4034(2) 0.0326(11) Uani 1 1 d .
H13A H 0.0444 0.6298 0.4162 0.039 Uiso 1 1 calc R
H13B H 0.1963 0.6870 0.4242 0.039 Uiso 1 1 calc R
C14 C 0.2980(5) 0.5894(2) 0.4377(2) 0.0213(9) Uani 1 1 d .
C15 C 0.1064(5) 0.3375(2) 0.3034(2) 0.0264(10) Uani 1 1 d .
C16 C 0.1649(5) 0.2899(2) 0.2499(2) 0.0241(9) Uani 1 1 d .
C17 C 0.2610(5) 0.2300(2) 0.2721(2) 0.0216(9) Uani 1 1 d .
C18 C 0.3038(5) 0.2143(2) 0.3460(2) 0.0232(9) Uani 1 1 d .
C19 C 0.2559(5) 0.2629(2) 0.4011(2) 0.0233(9) Uani 1 1 d .
C20 C 0.1226(6) 0.3035(2) 0.1775(2) 0.0311(10) Uani 1 1 d .
H20 H 0.0559 0.3432 0.1624 0.037 Uiso 1 1 calc R
C21 C 0.1779(6) 0.2589(2) 0.1263(2) 0.0336(11) Uani 1 1 d .
H21 H 0.1496 0.2691 0.0765 0.040 Uiso 1 1 calc R
C22 C 0.2706(5) 0.2017(2) 0.1461(2) 0.0291(10) Uani 1 1 d .
H22 H 0.3077 0.1726 0.1102 0.035 Uiso 1 1 calc R
C23 C 0.3132(5) 0.1842(2) 0.2196(2) 0.0252(10) Uani 1 1 d .
C24 C 0.4062(5) 0.1249(2) 0.2434(2) 0.0297(10) Uani 1 1 d .
H24 H 0.4440 0.0942 0.2090 0.036 Uiso 1 1 calc R
C25 C 0.4436(5) 0.1104(2) 0.3151(2) 0.0315(10) Uani 1 1 d .
H25 H 0.5043 0.0693 0.3298 0.038 Uiso 1 1 calc R
C26 C 0.3935(5) 0.1553(2) 0.3670(2) 0.0281(10) Uani 1 1 d .
H26 H 0.4217 0.1450 0.4167 0.034 Uiso 1 1 calc R
C27 C 0.1099(5) 0.3672(2) 0.4310(2) 0.0260(10) Uani 1 1 d .
H27A H 0.0731 0.3410 0.4720 0.031 Uiso 1 1 calc R
H27B H 0.0070 0.3953 0.4105 0.031 Uiso 1 1 calc R
C28 C 0.2633(5) 0.41372(19) 0.4586(2) 0.0201(9) Uani 1 1 d .
C29 C 0.4014(7) 0.5563(2) 0.7197(2) 0.0397(12) Uani 1 1 d .
H29A H 0.4510 0.5192 0.7511 0.060 Uiso 1 1 calc R
H29B H 0.3201 0.5837 0.7448 0.060 Uiso 1 1 calc R
H29C H 0.4987 0.5852 0.7070 0.060 Uiso 1 1 calc R
N1 N 0.1536(4) 0.64594(17) 0.32516(17) 0.0254(8) Uani 1 1 d .
N2 N 0.1557(4) 0.31976(17) 0.37624(17) 0.0230(8) Uani 1 1 d .
O1 O -0.0001(4) 0.54721(15) 0.31766(16) 0.0348(8) Uani 1 1 d .
O2 O 0.3058(4) 0.74642(16) 0.33552(17) 0.0398(8) Uani 1 1 d .
O3 O 0.2851(3) 0.57812(14) 0.50289(14) 0.0235(6) Uani 1 1 d .
O4 O 0.4065(3) 0.56262(13) 0.40084(13) 0.0220(6) Uani 1 1 d .
O5 O 0.0209(4) 0.38834(16) 0.28740(16) 0.0367(8) Uani 1 1 d .
O6 O 0.2991(4) 0.25474(15) 0.46516(15) 0.0320(7) Uani 1 1 d .
O7 O 0.2546(3) 0.43969(14) 0.51968(14) 0.0228(6) Uani 1 1 d .
O8 O 0.3815(3) 0.42400(13) 0.41847(13) 0.0210(6) Uani 1 1 d .
O9 O 0.3070(4) 0.52858(16) 0.65620(15) 0.0280(7) Uani 1 1 d D
H9 H 0.211(4) 0.511(2) 0.663(3) 0.041(15) Uiso 1 1 d D
C30 C 0.4821(7) 0.3716(3) 0.0906(3) 0.0579(15) Uani 1 1 d .
H30A H 0.5000 0.3469 0.1371 0.070 Uiso 1 1 calc R
H30B H 0.4340 0.3387 0.0529 0.070 Uiso 1 1 calc R
Cl1 Cl 0.6827(3) 0.40085(11) 0.07122(15) 0.1271(10) Uani 1 1 d .
Cl2 Cl 0.3241(2) 0.43711(9) 0.09601(10) 0.0775(5) Uani 1 1 d .
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'
Cl Cl 0.1484 0.1585 '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_1
_geom_angle_site_symmetry_3
O3 Cu1 O7 89.11(11) . .
O3 Cu1 O8 89.47(11) . 3_666
O7 Cu1 O8 168.85(10) . 3_666
O3 Cu1 O4 168.59(10) . 3_666
O7 Cu1 O4 90.61(11) . 3_666
O8 Cu1 O4 88.59(11) 3_666 3_666
O3 Cu1 O9 94.21(11) . .
O7 Cu1 O9 96.53(11) . .
O8 Cu1 O9 94.60(11) 3_666 .
O4 Cu1 O9 97.15(11) 3_666 .
O3 Cu1 Cu1 84.09(8) . 3_666
O7 Cu1 Cu1 85.20(8) . 3_666
O8 Cu1 Cu1 83.65(7) 3_666 3_666
O4 Cu1 Cu1 84.52(7) 3_666 3_666
O9 Cu1 Cu1 177.56(9) . 3_666
O1 C1 N1 119.4(4) . .
O1 C1 C2 123.8(4) . .
N1 C1 C2 116.8(4) . .
C6 C2 C3 119.8(4) . .
C6 C2 C1 120.2(4) . .
C3 C2 C1 120.0(4) . .
C9 C3 C4 119.2(4) . .
C9 C3 C2 119.9(4) . .
C4 C3 C2 120.9(4) . .
C12 C4 C3 120.7(4) . .
C12 C4 C5 119.5(4) . .
C3 C4 C5 119.7(4) . .
O2 C5 N1 120.3(4) . .
O2 C5 C4 123.0(4) . .
N1 C5 C4 116.7(4) . .
C2 C6 C7 120.4(4) . .
C2 C6 H6 119.8 . .
C7 C6 H6 119.8 . .
C8 C7 C6 120.1(4) . .
C8 C7 H7 120.0 . .
C6 C7 H7 120.0 . .
C7 C8 C9 122.1(4) . .
C7 C8 H8 119.0 . .
C9 C8 H8 119.0 . .
C8 C9 C3 117.8(4) . .
C8 C9 C10 123.5(4) . .
C3 C9 C10 118.7(4) . .
C11 C10 C9 120.4(4) . .
C11 C10 H10 119.8 . .
C9 C10 H10 119.8 . .
C10 C11 C12 120.6(4) . .
C10 C11 H11 119.7 . .
C12 C11 H11 119.7 . .
C4 C12 C11 120.4(4) . .
C4 C12 H12 119.8 . .
C11 C12 H12 119.8 . .
N1 C13 C14 114.3(3) . .
N1 C13 H13A 108.7 . .
C14 C13 H13A 108.7 . .
N1 C13 H13B 108.7 . .
C14 C13 H13B 108.7 . .
H13A C13 H13B 107.6 . .
O4 C14 O3 126.7(4) . .
O4 C14 C13 119.8(3) . .
O3 C14 C13 113.5(3) . .
O5 C15 N2 120.8(4) . .
O5 C15 C16 123.4(4) . .
N2 C15 C16 115.8(4) . .
C20 C16 C17 119.8(4) . .
C20 C16 C15 119.5(4) . .
C17 C16 C15 120.7(4) . .
C18 C17 C16 121.0(4) . .
C18 C17 C23 119.3(4) . .
C16 C17 C23 119.7(4) . .
C26 C18 C17 120.4(4) . .
C26 C18 C19 119.9(4) . .
C17 C18 C19 119.7(4) . .
O6 C19 N2 120.2(4) . .
O6 C19 C18 123.0(4) . .
N2 C19 C18 116.8(3) . .
C16 C20 C21 120.1(4) . .
C16 C20 H20 120.0 . .
C21 C20 H20 120.0 . .
C22 C21 C20 121.3(4) . .
C22 C21 H21 119.3 . .
C20 C21 H21 119.3 . .
C21 C22 C23 121.0(4) . .
C21 C22 H22 119.5 . .
C23 C22 H22 119.5 . .
C24 C23 C22 123.6(4) . .
C24 C23 C17 118.3(4) . .
C22 C23 C17 118.1(4) . .
C25 C24 C23 121.2(4) . .
C25 C24 H24 119.4 . .
C23 C24 H24 119.4 . .
C24 C25 C26 120.7(4) . .
C24 C25 H25 119.6 . .
C26 C25 H25 119.6 . .
C18 C26 C25 120.0(4) . .
C18 C26 H26 120.0 . .
C25 C26 H26 120.0 . .
N2 C27 C28 112.6(3) . .
N2 C27 H27A 109.1 . .
C28 C27 H27A 109.1 . .
N2 C27 H27B 109.1 . .
C28 C27 H27B 109.1 . .
H27A C27 H27B 107.8 . .
O8 C28 O7 126.9(3) . .
O8 C28 C27 117.8(3) . .
O7 C28 C27 115.3(3) . .
O9 C29 H29A 109.5 . .
O9 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
O9 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C1 N1 C5 125.7(3) . .
C1 N1 C13 116.6(3) . .
C5 N1 C13 117.7(4) . .
C19 N2 C15 125.9(3) . .
C19 N2 C27 116.2(3) . .
C15 N2 C27 117.7(3) . .
C14 O3 Cu1 123.0(2) . .
C14 O4 Cu1 121.6(2) . 3_666
C28 O7 Cu1 121.1(2) . .
C28 O8 Cu1 123.0(2) . 3_666
C29 O9 Cu1 123.5(3) . .
C29 O9 H9 113(3) . .
Cu1 O9 H9 122(3) . .
Cl1 C30 Cl2 113.2(3) . .
Cl1 C30 H30A 108.9 . .
Cl2 C30 H30A 108.9 . .
Cl1 C30 H30B 108.9 . .
Cl2 C30 H30B 108.9 . .
H30A C30 H30B 107.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O3 1.951(3) .
Cu1 O7 1.960(3) .
Cu1 O8 1.961(3) 3_666
Cu1 O4 1.971(3) 3_666
Cu1 O9 2.157(3) .
Cu1 Cu1 2.6287(8) 3_666
C1 O1 1.215(5) .
C1 N1 1.391(5) .
C1 C2 1.474(5) .
C2 C6 1.377(6) .
C2 C3 1.419(5) .
C3 C9 1.414(6) .
C3 C4 1.416(6) .
C4 C12 1.354(6) .
C4 C5 1.480(6) .
C5 O2 1.220(5) .
C5 N1 1.403(5) .
C6 C7 1.395(6) .
C6 H6 0.9500 .
C7 C8 1.364(7) .
C7 H7 0.9500 .
C8 C9 1.401(6) .
C8 H8 0.9500 .
C9 C10 1.438(6) .
C10 C11 1.346(6) .
C10 H10 0.9500 .
C11 C12 1.425(6) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 N1 1.459(5) .
C13 C14 1.523(5) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 O4 1.251(4) .
C14 O3 1.255(4) .
C15 O5 1.204(5) .
C15 N2 1.411(5) .
C15 C16 1.475(6) .
C16 C20 1.376(6) .
C16 C17 1.416(6) .
C17 C18 1.413(5) .
C17 C23 1.423(5) .
C18 C26 1.372(6) .
C18 C19 1.481(5) .
C19 O6 1.212(5) .
C19 N2 1.394(5) .
C20 C21 1.399(6) .
C20 H20 0.9500 .
C21 C22 1.350(6) .
C21 H21 0.9500 .
C22 C23 1.413(6) .
C22 H22 0.9500 .
C23 C24 1.403(6) .
C24 C25 1.365(6) .
C24 H24 0.9500 .
C25 C26 1.398(6) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C27 N2 1.457(5) .
C27 C28 1.513(5) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 O8 1.252(4) .
C28 O7 1.260(4) .
C29 O9 1.414(5) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
O4 Cu1 1.971(3) 3_666
O8 Cu1 1.961(2) 3_666
O9 H9 0.822(15) .
C30 Cl1 1.701(6) .
C30 Cl2 1.763(6) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O9 H9 O1 0.822(15) 2.034(18) 2.846(4) 170(5) 3_566
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
O1 C1 C2 C6 -2.9(6) . .
N1 C1 C2 C6 177.6(3) . .
O1 C1 C2 C3 175.3(4) . .
N1 C1 C2 C3 -4.3(5) . .
C6 C2 C3 C9 0.4(6) . .
C1 C2 C3 C9 -177.7(3) . .
C6 C2 C3 C4 -178.4(4) . .
C1 C2 C3 C4 3.5(5) . .
C9 C3 C4 C12 0.3(6) . .
C2 C3 C4 C12 179.1(4) . .
C9 C3 C4 C5 -179.0(3) . .
C2 C3 C4 C5 -0.2(5) . .
C12 C4 C5 O2 -1.0(6) . .
C3 C4 C5 O2 178.3(4) . .
C12 C4 C5 N1 178.5(3) . .
C3 C4 C5 N1 -2.2(5) . .
C3 C2 C6 C7 -1.4(6) . .
C1 C2 C6 C7 176.7(4) . .
C2 C6 C7 C8 0.9(7) . .
C6 C7 C8 C9 0.6(7) . .
C7 C8 C9 C3 -1.5(6) . .
C7 C8 C9 C10 178.7(4) . .
C4 C3 C9 C8 179.8(4) . .
C2 C3 C9 C8 1.0(6) . .
C4 C3 C9 C10 -0.3(5) . .
C2 C3 C9 C10 -179.2(3) . .
C8 C9 C10 C11 180.0(4) . .
C3 C9 C10 C11 0.2(6) . .
C9 C10 C11 C12 0.1(6) . .
C3 C4 C12 C11 -0.1(6) . .
C5 C4 C12 C11 179.2(4) . .
C10 C11 C12 C4 -0.1(6) . .
N1 C13 C14 O4 11.0(6) . .
N1 C13 C14 O3 -169.0(4) . .
O5 C15 C16 C20 0.6(6) . .
N2 C15 C16 C20 -179.9(3) . .
O5 C15 C16 C17 -178.3(4) . .
N2 C15 C16 C17 1.3(5) . .
C20 C16 C17 C18 -179.0(4) . .
C15 C16 C17 C18 -0.2(5) . .
C20 C16 C17 C23 0.0(5) . .
C15 C16 C17 C23 178.8(3) . .
C16 C17 C18 C26 178.5(4) . .
C23 C17 C18 C26 -0.5(5) . .
C16 C17 C18 C19 -3.3(5) . .
C23 C17 C18 C19 177.7(3) . .
C26 C18 C19 O6 3.3(6) . .
C17 C18 C19 O6 -174.9(4) . .
C26 C18 C19 N2 -176.3(3) . .
C17 C18 C19 N2 5.5(5) . .
C17 C16 C20 C21 -1.4(6) . .
C15 C16 C20 C21 179.8(4) . .
C16 C20 C21 C22 1.0(6) . .
C20 C21 C22 C23 0.8(6) . .
C21 C22 C23 C24 178.8(4) . .
C21 C22 C23 C17 -2.1(6) . .
C18 C17 C23 C24 -0.1(5) . .
C16 C17 C23 C24 -179.2(3) . .
C18 C17 C23 C22 -179.2(3) . .
C16 C17 C23 C22 1.7(5) . .
C22 C23 C24 C25 -179.8(4) . .
C17 C23 C24 C25 1.1(6) . .
C23 C24 C25 C26 -1.5(6) . .
C17 C18 C26 C25 0.1(6) . .
C19 C18 C26 C25 -178.1(3) . .
C24 C25 C26 C18 0.9(6) . .
N2 C27 C28 O8 23.7(5) . .
N2 C27 C28 O7 -158.3(3) . .
O1 C1 N1 C5 -177.6(4) . .
C2 C1 N1 C5 2.0(5) . .
O1 C1 N1 C13 1.1(5) . .
C2 C1 N1 C13 -179.3(3) . .
O2 C5 N1 C1 -179.3(4) . .
C4 C5 N1 C1 1.2(5) . .
O2 C5 N1 C13 2.0(5) . .
C4 C5 N1 C13 -177.5(3) . .
C14 C13 N1 C1 74.9(5) . .
C14 C13 N1 C5 -106.3(4) . .
O6 C19 N2 C15 175.8(4) . .
C18 C19 N2 C15 -4.6(5) . .
O6 C19 N2 C27 0.5(5) . .
C18 C19 N2 C27 -179.9(3) . .
O5 C15 N2 C19 -179.1(4) . .
C16 C15 N2 C19 1.3(5) . .
O5 C15 N2 C27 -3.9(5) . .
C16 C15 N2 C27 176.5(3) . .
C28 C27 N2 C19 78.7(4) . .
C28 C27 N2 C15 -97.0(4) . .
O4 C14 O3 Cu1 -4.6(6) . .
C13 C14 O3 Cu1 175.4(3) . .
O7 Cu1 O3 C14 -82.6(3) . .
O8 Cu1 O3 C14 86.4(3) 3_666 .
O4 Cu1 O3 C14 6.1(7) 3_666 .
O9 Cu1 O3 C14 -179.1(3) . .
Cu1 Cu1 O3 C14 2.7(3) 3_666 .
O3 C14 O4 Cu1 3.7(5) . 3_666
C13 C14 O4 Cu1 -176.4(3) . 3_666
O8 C28 O7 Cu1 4.7(5) . .
C27 C28 O7 Cu1 -173.1(2) . .
O3 Cu1 O7 C28 82.3(3) . .
O8 Cu1 O7 C28 -0.5(7) 3_666 .
O4 Cu1 O7 C28 -86.3(3) 3_666 .
O9 Cu1 O7 C28 176.4(3) . .
Cu1 Cu1 O7 C28 -1.9(3) 3_666 .
O7 C28 O8 Cu1 -5.2(5) . 3_666
C27 C28 O8 Cu1 172.6(3) . 3_666
O3 Cu1 O9 C29 -113.5(3) . .
O7 Cu1 O9 C29 156.9(3) . .
O8 Cu1 O9 C29 -23.7(3) 3_666 .
O4 Cu1 O9 C29 65.4(3) 3_666 .
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1 PubChem 139136866
