#------------------------------------------------------------------------------
#$Date: 2025-08-22 12:33:34 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301861 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/11/7151156.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_7151156
loop_
_publ_author_name
'Bertrand, Hélène'
'Monchaud, David'
'De Cian, Anne'
'Guillot, Régis'
'Mergny, Jean-Louis'
'Teulade-Fichou, Marie-Paule'
_publ_section_title
;
 The importance of metal geometry in the recognition of
 G-quadruplex-DNA by metal-terpyridine complexes
;
_journal_issue                   16
_journal_name_full               'Organic &  Biomolecular Chemistry'
_journal_page_first              2555
_journal_paper_doi               10.1039/b708635k
_journal_volume                  5
_journal_year                    2007
_chemical_formula_moiety         'C22 H17 Cu N5 O6'
_chemical_formula_sum            'C22 H17 Cu N5 O6'
_chemical_formula_weight         510.96
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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                 116.763(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.996(2)
_cell_length_b                   9.9631(15)
_cell_length_c                   17.8565(18)
_cell_measurement_reflns_used    5798
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      33.06
_cell_measurement_theta_min      2.41
_cell_volume                     2064.4(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            30472
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         34.90
_diffrn_reflns_theta_min         1.75
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'kapa X8 APEX II Bruker ICMMO'
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.112
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.888
_refine_diff_density_min         -0.769
_refine_diff_density_rms         0.181
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         8376
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0733
_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)+(0.0000P)²+26.2672P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2070
_refine_ls_wR_factor_ref         0.2111
_reflns_number_gt                7202
_reflns_number_total             8376
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b708635k.txt
_cod_data_source_block           627GuillotICMMO
_cod_original_sg_symbol_Hall     '-P 2ybc '
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7151156
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu2 Cu 0.32899(6) 0.75877(7) 0.36642(4) 0.02148(16) Uani 1 1 d . . .
O1 O 0.5388(4) 0.8618(5) 0.4668(3) 0.0264(8) Uani 1 1 d . . .
O2 O 0.4130(4) 0.9009(5) 0.3378(2) 0.0235(8) Uani 1 1 d . . .
O3 O 0.5675(4) 1.0223(5) 0.3964(3) 0.0327(10) Uani 1 1 d . . .
N1 N 0.4067(4) 0.5885(5) 0.3577(2) 0.0176(8) Uani 1 1 d . . .
N2 N 0.2894(4) 0.6369(5) 0.4335(3) 0.0211(9) Uani 1 1 d . . .
N3 N 0.2430(4) 0.8857(5) 0.4049(4) 0.0254(10) Uani 1 1 d . . .
N5 N 0.5091(4) 0.9291(5) 0.4024(3) 0.0189(8) Uani 1 1 d . . .
C1 C 0.4692(5) 0.5734(6) 0.3142(3) 0.0248(11) Uani 1 1 d . . .
H1 H 0.4781 0.6471 0.2856 0.030 Uiso 1 1 calc R . .
C2 C 0.5201(6) 0.4530(7) 0.3106(4) 0.0293(12) Uani 1 1 d . . .
H2 H 0.5633 0.4464 0.2811 0.035 Uiso 1 1 calc R . .
C3 C 0.5053(5) 0.3433(6) 0.3517(3) 0.0259(11) Uani 1 1 d . . .
H3 H 0.5388 0.2614 0.3503 0.031 Uiso 1 1 calc R . .
C5 C 0.3930(4) 0.4798(6) 0.3970(3) 0.0189(9) Uani 1 1 d . . .
C4 C 0.4396(5) 0.3556(6) 0.3954(3) 0.0244(11) Uani 1 1 d . . .
H4 H 0.4275 0.2823 0.4227 0.029 Uiso 1 1 calc R . .
C6 C 0.3241(4) 0.5083(6) 0.4419(3) 0.0202(9) Uani 1 1 d . . .
C7 C 0.2951(4) 0.4197(5) 0.4893(3) 0.0189(9) Uani 1 1 d . . .
H7 H 0.3181 0.3304 0.4943 0.023 Uiso 1 1 calc R . .
C8 C 0.2312(4) 0.4654(6) 0.5296(4) 0.0205(9) Uani 1 1 d . . .
C9 C 0.1986(5) 0.6020(6) 0.5202(4) 0.0266(12) Uani 1 1 d . . .
H9 H 0.1561 0.6360 0.5461 0.032 Uiso 1 1 calc R . .
C10 C 0.2309(4) 0.6849(6) 0.4717(4) 0.0256(12) Uani 1 1 d . . .
C11 C 0.2016(4) 0.8294(6) 0.4557(4) 0.0265(12) Uani 1 1 d . . .
C12 C 0.1386(5) 0.9015(6) 0.4857(6) 0.0364(16) Uani 1 1 d . . .
H12 H 0.1133 0.8622 0.5217 0.044 Uiso 1 1 calc R . .
C13 C 0.1132(6) 1.0343(7) 0.4614(6) 0.0368(16) Uani 1 1 d . . .
H13 H 0.0707 1.0855 0.4812 0.044 Uiso 1 1 calc R . .
C14 C 0.1518(5) 1.0902(7) 0.4072(5) 0.0355(15) Uani 1 1 d . . .
H14 H 0.1329 1.1782 0.3886 0.043 Uiso 1 1 calc R . .
C15 C 0.2188(5) 1.0137(6) 0.3812(5) 0.0281(12) Uani 1 1 d . . .
H15 H 0.2472 1.0517 0.3474 0.034 Uiso 1 1 calc R . .
C16 C 0.1995(4) 0.3759(6) 0.5826(4) 0.0209(9) Uani 1 1 d . . .
C17 C 0.2548(6) 0.2547(8) 0.6120(5) 0.0391(17) Uani 1 1 d . . .
H17 H 0.3131 0.2287 0.5985 0.047 Uiso 1 1 calc R . .
C18 C 0.2248(6) 0.1705(7) 0.6617(5) 0.0357(15) Uani 1 1 d . . .
H18 H 0.2626 0.0888 0.6798 0.043 Uiso 1 1 calc R . .
C19 C 0.1402(5) 0.2062(6) 0.6846(3) 0.0244(11) Uani 1 1 d . . .
C20 C 0.0859(5) 0.3298(6) 0.6560(4) 0.0256(11) Uani 1 1 d . . .
H20 H 0.0293 0.3572 0.6710 0.031 Uiso 1 1 calc R . .
C21 C 0.1143(5) 0.4117(6) 0.6063(4) 0.0228(10) Uani 1 1 d . . .
H21 H 0.0759 0.4930 0.5880 0.027 Uiso 1 1 calc R . .
C22 C 0.1082(7) 0.1162(7) 0.7389(4) 0.0358(15) Uani 1 1 d . . .
H22A H 0.0479 0.1576 0.7478 0.054 Uiso 1 1 calc R . .
H22B H 0.1744 0.1025 0.7919 0.054 Uiso 1 1 calc R . .
H22C H 0.0819 0.0313 0.7114 0.054 Uiso 1 1 calc R . .
O4 O 0.0639(4) 0.7655(5) 0.1214(2) 0.0295(9) Uani 1 1 d . . .
O5A O 0.1651(6) 0.7532(10) 0.2560(5) 0.0233(15) Uani 0.50 1 d P . 1
N4A N 0.1650(8) 0.7468(9) 0.1852(6) 0.0168(15) Uani 0.50 1 d P . 1
O6A O 0.2558(7) 0.7268(10) 0.1810(5) 0.0258(17) Uani 0.50 1 d P . .1
N4B N 0.1227(9) 0.7488(10) 0.1979(6) 0.0203(17) Uani 0.50 1 d P . 2
O6B O 0.2292(7) 0.7750(11) 0.2241(5) 0.0285(19) Uani 0.50 1 d P . 2
O5B O 0.0886(8) 0.7092(9) 0.2480(5) 0.0285(18) Uani 0.50 1 d P . 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0031 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'
Cu Cu 0.3221 1.2697 '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 0.0109 0.0061 '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
_geom_angle_publ_flag
N2 Cu2 O2 159.53(18) . . ?
N2 Cu2 N3 80.7(2) . . ?
O2 Cu2 N3 95.42(19) . . ?
N2 Cu2 N1 78.56(18) . . ?
O2 Cu2 N1 103.10(18) . . ?
N3 Cu2 N1 159.10(19) . . ?
N2 Cu2 O5A 97.0(3) . . ?
O2 Cu2 O5A 102.3(3) . . ?
N3 Cu2 O5A 81.7(3) . . ?
N1 Cu2 O5A 103.3(3) . . ?
N2 Cu2 O6B 124.0(3) . . ?
O2 Cu2 O6B 76.4(3) . . ?
N3 Cu2 O6B 102.3(3) . . ?
N1 Cu2 O6B 91.5(3) . . ?
O5A Cu2 O6B 31.8(3) . . ?
N5 O2 Cu2 110.3(3) . . ?
C5 N1 C1 117.5(5) . . ?
C5 N1 Cu2 116.7(3) . . ?
C1 N1 Cu2 125.9(4) . . ?
C10 N2 C6 122.1(5) . . ?
C10 N2 Cu2 118.0(4) . . ?
C6 N2 Cu2 119.9(4) . . ?
C15 N3 C11 119.7(5) . . ?
C15 N3 Cu2 125.6(4) . . ?
C11 N3 Cu2 114.6(4) . . ?
O3 N5 O1 122.9(5) . . ?
O3 N5 O2 118.1(5) . . ?
O1 N5 O2 119.0(5) . . ?
N1 C1 C2 122.8(6) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C3 C2 C1 118.6(6) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C2 C3 C4 119.6(6) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
N1 C5 C4 123.2(5) . . ?
N1 C5 C6 112.6(5) . . ?
C4 C5 C6 124.2(5) . . ?
C5 C4 C3 118.2(6) . . ?
C5 C4 H4 120.9 . . ?
C3 C4 H4 120.9 . . ?
N2 C6 C7 120.3(5) . . ?
N2 C6 C5 112.2(5) . . ?
C7 C6 C5 127.5(5) . . ?
C6 C7 C8 119.7(5) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 H7 120.2 . . ?
C7 C8 C9 118.0(5) . . ?
C7 C8 C16 122.1(5) . . ?
C9 C8 C16 119.9(5) . . ?
C10 C9 C8 119.1(5) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
N2 C10 C9 120.8(5) . . ?
N2 C10 C11 114.2(5) . . ?
C9 C10 C11 124.9(5) . . ?
C12 C11 N3 121.9(6) . . ?
C12 C11 C10 125.6(6) . . ?
N3 C11 C10 112.5(5) . . ?
C11 C12 C13 118.7(7) . . ?
C11 C12 H12 120.7 . . ?
C13 C12 H12 120.7 . . ?
C12 C13 C14 119.4(6) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
C15 C14 C13 119.4(6) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
N3 C15 C14 120.9(6) . . ?
C17 C16 C21 117.1(5) . . ?
C17 C16 C8 121.3(5) . . ?
C21 C16 C8 121.6(5) . . ?
C16 C17 C18 121.3(6) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C19 C18 C17 121.3(6) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C18 C19 C20 117.3(5) . . ?
C18 C19 C22 121.5(6) . . ?
C20 C19 C22 121.2(6) . . ?
C21 C20 C19 121.4(6) . . ?
C21 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C20 C21 C16 121.6(6) . . ?
C20 C21 H21 119.2 . . ?
C16 C21 H21 119.2 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N4B O5A O5B 77.1(9) . . ?
N4B O5A O6B 71.1(8) . . ?
O5B O5A O6B 145.6(10) . . ?
O5B O5A N4A 105.8(9) . . ?
N4B O5A Cu2 150.1(9) . . ?
O5B O5A Cu2 128.9(8) . . ?
O6B O5A Cu2 79.8(6) . . ?
N4A O5A Cu2 118.2(6) . . ?
N4B N4A O6B 111.0(15) . . ?
N4B N4A O6A 164.1(16) . . ?
O6B N4A O6A 59.5(9) . . ?
N4B N4A O5A 46.1(11) . . ?
O6B N4A O5A 67.2(9) . . ?
O6A N4A O5A 119.9(9) . . ?
N4B N4A O4 69.1(11) . . ?
O6B N4A O4 152.6(13) . . ?
O6A N4A O4 125.6(9) . . ?
O5A N4A O4 114.4(9) . . ?
O6B N4A O5B 99.8(10) . . ?
O6A N4A O5B 143.1(9) . . ?
O4 N4A O5B 87.4(6) . . ?
N4A N4B O5A 102.0(15) . . ?
N4A N4B O5B 147.2(16) . . ?
O5A N4B O5B 55.4(8) . . ?
N4A N4B O4 80.0(12) . . ?
O5A N4B O4 169.4(13) . . ?
O5B N4B O4 126.9(10) . . ?
O5A N4B O6B 65.2(8) . . ?
O5B N4B O6B 119.2(10) . . ?
O4 N4B O6B 113.9(9) . . ?
N4A O6B Cu2 137.3(10) . . ?
O6A O6B Cu2 123.7(7) . . ?
O5A O6B Cu2 68.4(5) . . ?
N4B O6B Cu2 111.9(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu2 N2 1.931(5) . ?
Cu2 O2 1.990(4) . ?
Cu2 N3 2.003(5) . ?
Cu2 N1 2.016(5) . ?
Cu2 O5A 2.155(7) . ?
Cu2 O6B 2.280(8) . ?
O1 N5 1.234(6) . ?
O2 N5 1.293(6) . ?
O3 N5 1.234(6) . ?
N1 C5 1.345(7) . ?
N1 C1 1.362(7) . ?
N2 C10 1.318(7) . ?
N2 C6 1.344(7) . ?
N3 C15 1.336(8) . ?
N3 C11 1.367(8) . ?
C1 C2 1.385(9) . ?
C1 H1 0.9300 . ?
C2 C3 1.377(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.398(8) . ?
C3 H3 0.9300 . ?
C5 C4 1.383(8) . ?
C5 C6 1.474(8) . ?
C4 H4 0.9300 . ?
C6 C7 1.388(8) . ?
C7 C8 1.396(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.412(8) . ?
C8 C16 1.488(8) . ?
C9 C10 1.392(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.484(8) . ?
C11 C12 1.367(8) . ?
C12 C13 1.385(9) . ?
C12 H12 0.9300 . ?
C13 C14 1.392(10) . ?
C13 H13 0.9300 . ?
C14 C15 1.385(9) . ?
C14 H14 0.9300 . ?
C16 C17 1.382(8) . ?
C16 C21 1.398(8) . ?
C17 C18 1.398(9) . ?
C17 H17 0.9300 . ?
C18 C19 1.381(10) . ?
C18 H18 0.9300 . ?
C19 C20 1.396(9) . ?
C19 C22 1.510(8) . ?
C20 C21 1.373(8) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
O4 N4B 1.241(10) . ?
O4 N4A 1.309(10) . ?
O5A N4B 0.931(12) . ?
O5A O5B 1.037(11) . ?
O5A O6B 1.222(11) . ?
O5A N4A 1.264(11) . ?
N4A N4B 0.683(11) . ?
N4A O6B 0.858(12) . ?
N4A O6A 1.233(12) . ?
N4A O5B 1.840(13) . ?
O6A O6B 1.087(12) . ?
N4B O5B 1.229(12) . ?
N4B O6B 1.273(12) . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Cu2 O2 N5 11.3(7) . . . . ?
N3 Cu2 O2 N5 89.2(4) . . . . ?
N1 Cu2 O2 N5 -81.0(4) . . . . ?
O5A Cu2 O2 N5 171.9(4) . . . . ?
O6B Cu2 O2 N5 -169.4(4) . . . . ?
N2 Cu2 N1 C5 1.6(4) . . . . ?
O2 Cu2 N1 C5 160.8(4) . . . . ?
N3 Cu2 N1 C5 8.9(8) . . . . ?
O5A Cu2 N1 C5 -93.0(4) . . . . ?
O6B Cu2 N1 C5 -122.8(4) . . . . ?
N2 Cu2 N1 C1 -180.0(5) . . . . ?
O2 Cu2 N1 C1 -20.9(5) . . . . ?
N3 Cu2 N1 C1 -172.7(5) . . . . ?
O5A Cu2 N1 C1 85.4(5) . . . . ?
O6B Cu2 N1 C1 55.6(5) . . . . ?
O2 Cu2 N2 C10 79.9(7) . . . . ?
N3 Cu2 N2 C10 -0.6(4) . . . . ?
N1 Cu2 N2 C10 176.8(5) . . . . ?
O5A Cu2 N2 C10 -81.0(5) . . . . ?
O6B Cu2 N2 C10 -99.2(5) . . . . ?
O2 Cu2 N2 C6 -98.4(7) . . . . ?
N3 Cu2 N2 C6 -178.9(4) . . . . ?
N1 Cu2 N2 C6 -1.5(4) . . . . ?
O5A Cu2 N2 C6 100.7(4) . . . . ?
O6B Cu2 N2 C6 82.5(5) . . . . ?
N2 Cu2 N3 C15 -175.9(5) . . . . ?
O2 Cu2 N3 C15 24.3(5) . . . . ?
N1 Cu2 N3 C15 176.8(5) . . . . ?
O5A Cu2 N3 C15 -77.4(6) . . . . ?
O6B Cu2 N3 C15 -52.9(6) . . . . ?
N2 Cu2 N3 C11 0.1(4) . . . . ?
O2 Cu2 N3 C11 -159.7(4) . . . . ?
N1 Cu2 N3 C11 -7.2(8) . . . . ?
O5A Cu2 N3 C11 98.6(5) . . . . ?
O6B Cu2 N3 C11 123.1(5) . . . . ?
Cu2 O2 N5 O3 -175.0(4) . . . . ?
Cu2 O2 N5 O1 5.5(6) . . . . ?
C5 N1 C1 C2 -1.4(8) . . . . ?
Cu2 N1 C1 C2 -179.8(4) . . . . ?
N1 C1 C2 C3 1.1(9) . . . . ?
C1 C2 C3 C4 0.2(9) . . . . ?
C1 N1 C5 C4 0.4(8) . . . . ?
Cu2 N1 C5 C4 178.9(4) . . . . ?
C1 N1 C5 C6 180.0(4) . . . . ?
Cu2 N1 C5 C6 -1.5(5) . . . . ?
N1 C5 C4 C3 0.8(8) . . . . ?
C6 C5 C4 C3 -178.7(5) . . . . ?
C2 C3 C4 C5 -1.1(8) . . . . ?
C10 N2 C6 C7 2.4(8) . . . . ?
Cu2 N2 C6 C7 -179.4(4) . . . . ?
C10 N2 C6 C5 -177.1(5) . . . . ?
Cu2 N2 C6 C5 1.2(6) . . . . ?
N1 C5 C6 N2 0.3(6) . . . . ?
C4 C5 C6 N2 179.9(5) . . . . ?
N1 C5 C6 C7 -179.1(5) . . . . ?
C4 C5 C6 C7 0.4(8) . . . . ?
N2 C6 C7 C8 -1.1(8) . . . . ?
C5 C6 C7 C8 178.3(5) . . . . ?
C6 C7 C8 C9 -0.1(8) . . . . ?
C6 C7 C8 C16 -178.8(5) . . . . ?
C7 C8 C9 C10 0.1(9) . . . . ?
C16 C8 C9 C10 178.8(5) . . . . ?
C6 N2 C10 C9 -2.5(9) . . . . ?
Cu2 N2 C10 C9 179.3(5) . . . . ?
C6 N2 C10 C11 179.2(5) . . . . ?
Cu2 N2 C10 C11 1.0(7) . . . . ?
C8 C9 C10 N2 1.2(9) . . . . ?
C8 C9 C10 C11 179.3(6) . . . . ?
C15 N3 C11 C12 -2.1(10) . . . . ?
Cu2 N3 C11 C12 -178.4(5) . . . . ?
C15 N3 C11 C10 176.7(5) . . . . ?
Cu2 N3 C11 C10 0.4(7) . . . . ?
N2 C10 C11 C12 177.9(7) . . . . ?
C9 C10 C11 C12 -0.4(11) . . . . ?
N2 C10 C11 N3 -0.9(8) . . . . ?
C9 C10 C11 N3 -179.1(6) . . . . ?
N3 C11 C12 C13 2.1(11) . . . . ?
C10 C11 C12 C13 -176.5(7) . . . . ?
C11 C12 C13 C14 0.2(11) . . . . ?
C12 C13 C14 C15 -2.5(11) . . . . ?
C11 N3 C15 C14 -0.3(9) . . . . ?
Cu2 N3 C15 C14 175.5(5) . . . . ?
C13 C14 C15 N3 2.6(11) . . . . ?
C7 C8 C16 C17 16.6(9) . . . . ?
C9 C8 C16 C17 -162.0(6) . . . . ?
C7 C8 C16 C21 -164.7(5) . . . . ?
C9 C8 C16 C21 16.7(8) . . . . ?
C21 C16 C17 C18 1.4(11) . . . . ?
C8 C16 C17 C18 -179.9(7) . . . . ?
C16 C17 C18 C19 -1.1(12) . . . . ?
C17 C18 C19 C20 0.0(10) . . . . ?
C17 C18 C19 C22 -179.5(7) . . . . ?
C18 C19 C20 C21 0.9(9) . . . . ?
C22 C19 C20 C21 -179.7(6) . . . . ?
C19 C20 C21 C16 -0.6(9) . . . . ?
C17 C16 C21 C20 -0.5(9) . . . . ?
C8 C16 C21 C20 -179.3(5) . . . . ?
N2 Cu2 O5A N4B -138(2) . . . . ?
O2 Cu2 O5A N4B 49(2) . . . . ?
N3 Cu2 O5A N4B 143(2) . . . . ?
N1 Cu2 O5A N4B -58(2) . . . . ?
O6B Cu2 O5A N4B 13.0(18) . . . . ?
N2 Cu2 O5A O5B 8.0(11) . . . . ?
O2 Cu2 O5A O5B -165.2(10) . . . . ?
N3 Cu2 O5A O5B -71.5(10) . . . . ?
N1 Cu2 O5A O5B 87.9(11) . . . . ?
O6B Cu2 O5A O5B 158.6(15) . . . . ?
N2 Cu2 O5A O6B -150.6(7) . . . . ?
O2 Cu2 O5A O6B 36.2(7) . . . . ?
N3 Cu2 O5A O6B 129.9(7) . . . . ?
N1 Cu2 O5A O6B -70.7(7) . . . . ?
N2 Cu2 O5A N4A -137.9(8) . . . . ?
O2 Cu2 O5A N4A 48.8(9) . . . . ?
N3 Cu2 O5A N4A 142.6(9) . . . . ?
N1 Cu2 O5A N4A -58.1(9) . . . . ?
O6B Cu2 O5A N4A 12.7(7) . . . . ?
O5B O5A N4A N4B 26.6(16) . . . . ?
O6B O5A N4A N4B -161(2) . . . . ?
Cu2 O5A N4A N4B 179.6(16) . . . . ?
N4B O5A N4A O6B 161(2) . . . . ?
O5B O5A N4A O6B -172.5(13) . . . . ?
Cu2 O5A N4A O6B -19.5(11) . . . . ?
N4B O5A N4A O6A -171(2) . . . . ?
O5B O5A N4A O6A -144.0(11) . . . . ?
O6B O5A N4A O6A 28.6(11) . . . . ?
Cu2 O5A N4A O6A 9.1(14) . . . . ?
N4B O5A N4A O4 10.8(13) . . . . ?
O5B O5A N4A O4 37.4(13) . . . . ?
O6B O5A N4A O4 -150.1(14) . . . . ?
Cu2 O5A N4A O4 -169.5(6) . . . . ?
N4B O5A N4A O5B -26.6(16) . . . . ?
O6B O5A N4A O5B 172.5(13) . . . . ?
Cu2 O5A N4A O5B 153.1(14) . . . . ?
N4B O4 N4A O6B -96(3) . . . . ?
N4B O4 N4A O6A 173(2) . . . . ?
N4B O4 N4A O5A -8.3(10) . . . . ?
N4B O4 N4A O5B 10.9(11) . . . . ?
N4B N4A O6A O6B -56(6) . . . . ?
O5A N4A O6A O6B -30.8(11) . . . . ?
O4 N4A O6A O6B 147.7(16) . . . . ?
O5B N4A O6A O6B -62.9(14) . . . . ?
O6B N4A N4B O5A -19(2) . . . . ?
O6A N4A N4B O5A 31(6) . . . . ?
O4 N4A N4B O5A -169.5(13) . . . . ?
O5B N4A N4B O5A 42(2) . . . . ?
O6B N4A N4B O5B -61(3) . . . . ?
O6A N4A N4B O5B -11(8) . . . . ?
O5A N4A N4B O5B -42(2) . . . . ?
O4 N4A N4B O5B 148(3) . . . . ?
O6B N4A N4B O4 150.6(14) . . . . ?
O6A N4A N4B O4 -159(6) . . . . ?
O5A N4A N4B O4 169.5(13) . . . . ?
O5B N4A N4B O4 -148(3) . . . . ?
O6A N4A N4B O6B 50(5) . . . . ?
O5A N4A N4B O6B 19(2) . . . . ?
O4 N4A N4B O6B -150.6(14) . . . . ?
O5B N4A N4B O6B 61(3) . . . . ?
O5B O5A N4B N4A -153.8(16) . . . . ?
O6B O5A N4B N4A 12.9(14) . . . . ?
Cu2 O5A N4B N4A -1(3) . . . . ?
O6B O5A N4B O5B 166.7(11) . . . . ?
N4A O5A N4B O5B 153.8(16) . . . . ?
Cu2 O5A N4B O5B 153(2) . . . . ?
O5B O5A N4B O4 106(7) . . . . ?
O6B O5A N4B O4 -87(7) . . . . ?
N4A O5A N4B O4 -100(7) . . . . ?
Cu2 O5A N4B O4 -101(7) . . . . ?
O5B O5A N4B O6B -166.7(11) . . . . ?
N4A O5A N4B O6B -12.9(14) . . . . ?
Cu2 O5A N4B O6B -13.6(19) . . . . ?
N4A O4 N4B O5A 102(7) . . . . ?
N4A O4 N4B O5B -159(2) . . . . ?
N4A O4 N4B O6B 19.7(10) . . . . ?
N4B N4A O6B O6A 165.9(17) . . . . ?
O5A N4A O6B O6A 151.2(10) . . . . ?
O4 N4A O6B O6A -109(3) . . . . ?
O5B N4A O6B O6A 147.1(8) . . . . ?
N4B N4A O6B O5A 14.6(16) . . . . ?
O6A N4A O6B O5A -151.2(10) . . . . ?
O4 N4A O6B O5A 99(3) . . . . ?
O5B N4A O6B O5A -4.1(7) . . . . ?
O6A N4A O6B N4B -165.9(17) . . . . ?
O5A N4A O6B N4B -14.6(16) . . . . ?
O4 N4A O6B N4B 85(3) . . . . ?
O5B N4A O6B N4B -18.7(13) . . . . ?
N4B N4A O6B Cu2 39(2) . . . . ?
O6A N4A O6B Cu2 -127.0(16) . . . . ?
O5A N4A O6B Cu2 24.2(13) . . . . ?
O4 N4A O6B Cu2 124(2) . . . . ?
O5B N4A O6B Cu2 20.1(16) . . . . ?
N4A O6A O6B O5A 44.2(13) . . . . ?
N4A O6A O6B N4B 7.3(9) . . . . ?
N4A O6A O6B Cu2 139.4(14) . . . . ?
N4B O5A O6B N4A -10.5(11) . . . . ?
O5B O5A O6B N4A 13(2) . . . . ?
Cu2 O5A O6B N4A 162.6(10) . . . . ?
N4B O5A O6B O6A -56.1(17) . . . . ?
O5B O5A O6B O6A -33(3) . . . . ?
N4A O5A O6B O6A -45.6(14) . . . . ?
Cu2 O5A O6B O6A 117.1(14) . . . . ?
O5B O5A O6B N4B 23.3(18) . . . . ?
N4A O5A O6B N4B 10.5(11) . . . . ?
Cu2 O5A O6B N4B 173.2(10) . . . . ?
N4B O5A O6B Cu2 -173.2(10) . . . . ?
O5B O5A O6B Cu2 -150(2) . . . . ?
N4A O5A O6B Cu2 -162.6(10) . . . . ?
O5A N4B O6B N4A 160(2) . . . . ?
O5B N4B O6B N4A 147(2) . . . . ?
O4 N4B O6B N4A -31.9(16) . . . . ?
N4A N4B O6B O6A -14.4(17) . . . . ?
O5A N4B O6B O6A 145.2(13) . . . . ?
O5B N4B O6B O6A 132.7(12) . . . . ?
O4 N4B O6B O6A -46.4(13) . . . . ?
N4A N4B O6B O5A -160(2) . . . . ?
O5B N4B O6B O5A -12.5(10) . . . . ?
O4 N4B O6B O5A 168.5(14) . . . . ?
N4A N4B O6B Cu2 -152.8(18) . . . . ?
O5A N4B O6B Cu2 6.9(10) . . . . ?
O5B N4B O6B Cu2 -5.6(14) . . . . ?
O4 N4B O6B Cu2 175.3(7) . . . . ?
N2 Cu2 O6B N4A 11.2(17) . . . . ?
O2 Cu2 O6B N4A -168.5(16) . . . . ?
N3 Cu2 O6B N4A -75.8(16) . . . . ?
N1 Cu2 O6B N4A 88.4(15) . . . . ?
O5A Cu2 O6B N4A -24.8(13) . . . . ?
N2 Cu2 O6B O6A -99.1(10) . . . . ?
O2 Cu2 O6B O6A 81.2(10) . . . . ?
N3 Cu2 O6B O6A 173.9(10) . . . . ?
N1 Cu2 O6B O6A -21.9(10) . . . . ?
O5A Cu2 O6B O6A -135.2(14) . . . . ?
N2 Cu2 O6B O5A 36.1(8) . . . . ?
O2 Cu2 O6B O5A -143.6(7) . . . . ?
N3 Cu2 O6B O5A -50.9(7) . . . . ?
N1 Cu2 O6B O5A 113.3(7) . . . . ?
N2 Cu2 O6B N4B 31.0(9) . . . . ?
O2 Cu2 O6B N4B -148.7(9) . . . . ?
N3 Cu2 O6B N4B -56.0(8) . . . . ?
N1 Cu2 O6B N4B 108.2(8) . . . . ?
O5A Cu2 O6B N4B -5.1(7) . . . . ?
O6B O5A O5B N4B -22.6(18) . . . . ?
N4A O5A O5B N4B -14.0(9) . . . . ?
Cu2 O5A O5B N4B -163.2(14) . . . . ?
N4B O5A O5B N4A 14.0(9) . . . . ?
O6B O5A O5B N4A -8.5(15) . . . . ?
Cu2 O5A O5B N4A -149.1(14) . . . . ?
N4A N4B O5B O5A 53(3) . . . . ?
O4 N4B O5B O5A -167.3(16) . . . . ?
O6B N4B O5B O5A 13.8(11) . . . . ?
O5A N4B O5B N4A -53(3) . . . . ?
O4 N4B O5B N4A 140(4) . . . . ?
O6B N4B O5B N4A -39(2) . . . . ?
N4B N4A O5B O5A -117(3) . . . . ?
O6B N4A O5B O5A 7.0(12) . . . . ?
O6A N4A O5B O5A 58.1(16) . . . . ?
O4 N4A O5B O5A -146.4(12) . . . . ?
O6B N4A O5B N4B 124(3) . . . . ?
O6A N4A O5B N4B 175(4) . . . . ?
O5A N4A O5B N4B 117(3) . . . . ?
O4 N4A O5B N4B -29(3) . . . . ?
loop_
_cod_related_entry_id
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_cod_related_entry_code
1 PubChem 139150783
