#------------------------------------------------------------------------------
#$Date: 2025-08-21 12:25:49 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301846 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/67/7006761.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_7006761
loop_
_publ_author_name
'Aakeröy, Christer B'
'Schultheiss, Nate'
'Desper, John'
_publ_section_title
;
 Directed supramolecular assembly of Cu(II)-based "paddlewheels" into
 infinite 1-D chains using structurally bifunctional ligands.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1627
_journal_page_last               1635
_journal_paper_doi               10.1039/b513765a
_journal_year                    2006
_chemical_formula_moiety
;
(C10 H10 N4 O1)2 (C7 H4 O2 F)4 Cu2
;
_chemical_formula_sum            'C48 H36 Cu2 F4 N8 O10'
_chemical_formula_weight         1087.93
_chemical_name_common
;(2-amino-4-(3-pyridyl)-6-methoxypyridine)2, (2-
fluorobenzoate)4 Cu2
;
_chemical_name_systematic
;
[2-amino-4-(3-pyridyl)-6-methoxypyridine]2, [2-fluorobenzoate]4 Cu2
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                64.853(5)
_cell_angle_beta                 86.149(5)
_cell_angle_gamma                67.896(4)
_cell_formula_units_Z            1
_cell_length_a                   10.1310(9)
_cell_length_b                   10.5499(8)
_cell_length_c                   12.2936(9)
_cell_measurement_reflns_used    3287
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.70
_cell_measurement_theta_min      2.30
_cell_volume                     1095.24(16)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.919
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω 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  0.0785
_diffrn_reflns_av_sigmaI/netI    0.0850
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7872
_diffrn_reflns_theta_full        27.85
_diffrn_reflns_theta_max         27.85
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    1.061
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             554
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.736
_refine_diff_density_min         -0.759
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         4793
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0580
_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)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1523
_refine_ls_wR_factor_ref         0.1635
_reflns_number_gt                3808
_reflns_number_total             4793
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b513765a.txt
_cod_data_source_block           9
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1095.24(15)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7006761
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.57241(4) 0.54519(5) 0.40872(3) 0.01658(15) Uani 1 1 d . . .
N11 N 0.6790(3) 0.6331(3) 0.2541(3) 0.0197(6) Uani 1 1 d . . .
C12 C 0.7045(4) 0.5758(4) 0.1741(3) 0.0204(7) Uani 1 1 d . . .
H12 H 0.6917 0.4840 0.1944 0.025 Uiso 1 1 calc R . .
C13 C 0.7490(4) 0.6428(4) 0.0619(3) 0.0240(8) Uani 1 1 d . . .
C14 C 0.7713(5) 0.7730(5) 0.0339(4) 0.0310(9) Uani 1 1 d . . .
H14 H 0.8022 0.8216 -0.0417 0.037 Uiso 1 1 calc R . .
C15 C 0.7478(5) 0.8328(5) 0.1177(4) 0.0351(9) Uani 1 1 d . . .
H15 H 0.7635 0.9224 0.1008 0.042 Uiso 1 1 calc R . .
C16 C 0.7014(4) 0.7601(5) 0.2259(4) 0.0289(8) Uani 1 1 d . . .
H16 H 0.6846 0.8018 0.2828 0.035 Uiso 1 1 calc R . .
N21 N 0.7923(3) 0.4406(4) -0.1761(3) 0.0242(7) Uani 1 1 d . . .
C22 C 0.7004(4) 0.4349(4) -0.0905(3) 0.0226(7) Uani 1 1 d . . .
N22 N 0.6166(4) 0.3592(4) -0.0823(3) 0.0293(7) Uani 1 1 d . . .
H22A H 0.5556 0.3519 -0.0277 0.035 Uiso 1 1 calc R . .
H22B H 0.6227 0.3168 -0.1315 0.035 Uiso 1 1 calc R . .
N23 N 0.6854(3) 0.4963(4) -0.0129(3) 0.0228(6) Uani 1 1 d . . .
C24 C 0.7692(4) 0.5738(4) -0.0237(3) 0.0224(7) Uani 1 1 d . . .
C25 C 0.8642(4) 0.5896(5) -0.1085(3) 0.0266(8) Uani 1 1 d . . .
H25 H 0.9223 0.6449 -0.1156 0.032 Uiso 1 1 calc R . .
C26 C 0.8704(4) 0.5193(5) -0.1842(3) 0.0264(8) Uani 1 1 d . . .
C27 C 0.9616(5) 0.4783(6) -0.3532(4) 0.0381(11) Uani 1 1 d . . .
H27A H 0.8641 0.5183 -0.3922 0.057 Uiso 1 1 calc R . .
H27B H 0.9971 0.3673 -0.3112 0.057 Uiso 1 1 calc R . .
H27C H 1.0245 0.5083 -0.4146 0.057 Uiso 1 1 calc R . .
O27 O 0.9601(3) 0.5377(4) -0.2680(3) 0.0332(7) Uani 1 1 d . . .
C31 C 0.4354(4) 0.2319(4) 0.3736(3) 0.0208(7) Uani 1 1 d D . .
C32A C 0.3457(4) 0.1533(5) 0.4227(4) 0.0296(9) Uani 0.786(7) 1 d PD A 1
F32 F 0.2737(4) 0.1641(4) 0.5133(3) 0.0408(10) Uani 0.786(7) 1 d PD A 1
C32B C 0.3457(4) 0.1533(5) 0.4227(4) 0.0296(9) Uani 0.214(7) 1 d P A 2
H32 H 0.2960 0.1642 0.4885 0.036 Uiso 0.214(7) 1 calc PR A 2
C33 C 0.3271(5) 0.0605(5) 0.3786(4) 0.0365(10) Uani 1 1 d D . .
H33 H 0.2645 0.0093 0.4135 0.044 Uiso 1 1 calc R A 1
C34 C 0.3983(5) 0.0417(5) 0.2848(4) 0.0372(11) Uani 1 1 d . A .
H34 H 0.3878 -0.0248 0.2559 0.045 Uiso 1 1 calc R . .
C35 C 0.4869(5) 0.1212(5) 0.2317(4) 0.0341(10) Uani 1 1 d D . .
H35 H 0.5357 0.1108 0.1653 0.041 Uiso 1 1 calc R A 1
C36A C 0.5027(4) 0.2147(4) 0.2766(3) 0.0245(8) Uani 0.786(7) 1 d PD A 1
H36 H 0.5621 0.2692 0.2395 0.029 Uiso 0.786(7) 1 calc PR A 1
C36B C 0.5027(4) 0.2147(4) 0.2766(3) 0.0245(8) Uani 0.214(7) 1 d P A 2
F36 F 0.5829(10) 0.2805(12) 0.2217(9) 0.026(3) Uiso 0.214(7) 1 d PD A 2
C37 C 0.4592(4) 0.3312(4) 0.4205(3) 0.0189(7) Uani 1 1 d . A .
O37 O 0.4067(3) 0.3315(3) 0.5167(2) 0.0241(6) Uani 1 1 d . . .
O38 O 0.5315(3) 0.4065(3) 0.3623(2) 0.0250(6) Uani 1 1 d . . .
C41 C 0.8651(4) 0.1497(4) 0.6858(3) 0.0243(8) Uani 1 1 d D . .
C42A C 0.8874(4) 0.0681(5) 0.8097(4) 0.0281(8) Uani 0.641(8) 1 d PD B 1
F42 F 0.7870(4) 0.0981(4) 0.8789(3) 0.0384(12) Uani 0.641(8) 1 d PD B 1
C42B C 0.8874(4) 0.0681(5) 0.8097(4) 0.0281(8) Uani 0.359(8) 1 d P B 2
H42 H 0.8147 0.0992 0.8565 0.034 Uiso 0.359(8) 1 calc PR B 2
C43 C 1.0110(5) -0.0569(5) 0.8685(4) 0.0383(10) Uani 1 1 d D . .
H43 H 1.0226 -0.1090 0.9542 0.046 Uiso 1 1 calc R B 1
C44 C 1.1166(5) -0.1059(6) 0.8041(4) 0.0449(12) Uani 1 1 d . B .
H44 H 1.2010 -0.1933 0.8445 0.054 Uiso 1 1 calc R . .
C45 C 1.1000(5) -0.0279(6) 0.6800(5) 0.0511(13) Uani 1 1 d D . .
H45 H 1.1730 -0.0607 0.6340 0.061 Uiso 1 1 calc R B 1
C46A C 0.9760(5) 0.0988(5) 0.6229(4) 0.0391(10) Uani 0.641(8) 1 d PD B 1
H46 H 0.9663 0.1531 0.5373 0.047 Uiso 0.641(8) 1 calc PR B 1
C46B C 0.9760(5) 0.0988(5) 0.6229(4) 0.0391(10) Uani 0.359(8) 1 d P B 2
F46 F 0.9600(10) 0.1450(11) 0.5061(8) 0.059(3) Uiso 0.359(8) 1 d PD B 2
C47 C 0.7310(4) 0.2839(4) 0.6199(3) 0.0200(7) Uani 1 1 d . A .
O47 O 0.6195(3) 0.2955(3) 0.6725(2) 0.0237(5) Uani 1 1 d . . .
O48 O 0.7398(3) 0.3734(3) 0.5153(2) 0.0265(6) 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'
F F 0.0171 0.0103 '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_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O37 Cu1 O38 168.45(10) 2_666 . ?
O37 Cu1 O48 89.56(11) 2_666 . ?
O38 Cu1 O48 88.92(11) . . ?
O37 Cu1 O47 89.84(11) 2_666 2_666 ?
O38 Cu1 O47 89.39(11) . 2_666 ?
O48 Cu1 O47 168.57(10) . 2_666 ?
O37 Cu1 N11 94.85(11) 2_666 . ?
O38 Cu1 N11 96.70(11) . . ?
O48 Cu1 N11 98.53(11) . . ?
O47 Cu1 N11 92.89(11) 2_666 . ?
O37 Cu1 Cu1 84.14(8) 2_666 2_666 ?
O38 Cu1 Cu1 84.32(8) . 2_666 ?
O48 Cu1 Cu1 85.10(8) . 2_666 ?
O47 Cu1 Cu1 83.49(8) 2_666 2_666 ?
N11 Cu1 Cu1 176.24(8) . 2_666 ?
C12 N11 C16 117.7(3) . . ?
C12 N11 Cu1 120.1(2) . . ?
C16 N11 Cu1 121.4(2) . . ?
N11 C12 C13 123.5(3) . . ?
N11 C12 H12 118.2 . . ?
C13 C12 H12 118.2 . . ?
C14 C13 C12 118.3(3) . . ?
C14 C13 C24 122.1(3) . . ?
C12 C13 C24 119.7(3) . . ?
C13 C14 C15 118.9(4) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
C16 C15 C14 118.8(4) . . ?
C16 C15 H15 120.6 . . ?
C14 C15 H15 120.6 . . ?
N11 C16 C15 122.7(3) . . ?
N11 C16 H16 118.6 . . ?
C15 C16 H16 118.6 . . ?
C26 N21 C22 115.4(3) . . ?
N23 C22 N22 116.7(3) . . ?
N23 C22 N21 126.5(3) . . ?
N22 C22 N21 116.8(3) . . ?
C22 N22 H22A 120.0 . . ?
C22 N22 H22B 120.0 . . ?
H22A N22 H22B 120.0 . . ?
C22 N23 C24 115.8(3) . . ?
N23 C24 C25 122.8(3) . . ?
N23 C24 C13 114.8(3) . . ?
C25 C24 C13 122.4(3) . . ?
C24 C25 C26 115.9(3) . . ?
C24 C25 H25 122.0 . . ?
C26 C25 H25 122.0 . . ?
N21 C26 O27 120.6(3) . . ?
N21 C26 C25 123.6(3) . . ?
O27 C26 C25 115.8(3) . . ?
O27 C27 H27A 109.5 . . ?
O27 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O27 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 O27 C27 117.7(3) . . ?
C36A C31 C32A 116.7(3) . . ?
C36A C31 C37 120.2(3) . . ?
C32A C31 C37 123.1(3) . . ?
F32 C32A C33 116.1(4) . . ?
F32 C32A C31 121.9(3) . . ?
C33 C32A C31 121.9(4) . . ?
C34 C33 C32A 120.2(4) . . ?
C34 C33 H33 119.9 . . ?
C32A C33 H33 119.9 . . ?
C33 C34 C35 119.4(3) . . ?
C33 C34 H34 120.3 . . ?
C35 C34 H34 120.3 . . ?
C36A C35 C34 119.3(4) . . ?
C36A C35 H35 120.4 . . ?
C34 C35 H35 120.4 . . ?
C35 C36A C31 122.4(4) . . ?
C35 C36A H36 118.8 . . ?
C31 C36A H36 118.8 . . ?
O38 C37 O37 125.1(3) . . ?
O38 C37 C31 117.2(3) . . ?
O37 C37 C31 117.7(3) . . ?
C37 O37 Cu1 123.2(2) . 2_666 ?
C37 O38 Cu1 123.2(2) . . ?
C42A C41 C46A 115.8(4) . . ?
C42A C41 C47 123.6(3) . . ?
C46A C41 C47 120.6(4) . . ?
F42 C42A C43 115.5(4) . . ?
F42 C42A C41 121.7(4) . . ?
C43 C42A C41 122.6(4) . . ?
C44 C43 C42A 120.2(4) . . ?
C44 C43 H43 119.9 . . ?
C42A C43 H43 119.9 . . ?
C43 C44 C45 119.5(4) . . ?
C43 C44 H44 120.3 . . ?
C45 C44 H44 120.3 . . ?
C44 C45 C46A 119.3(5) . . ?
C44 C45 H45 120.3 . . ?
C46A C45 H45 120.3 . . ?
C45 C46A C41 122.5(4) . . ?
C45 C46A H46 118.7 . . ?
C41 C46A H46 118.7 . . ?
O48 C47 O47 125.8(3) . . ?
O48 C47 C41 116.6(3) . . ?
O47 C47 C41 117.6(3) . . ?
C47 O47 Cu1 122.8(2) . 2_666 ?
C47 O48 Cu1 122.7(2) . . ?
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
Cu1 O37 1.956(2) 2_666 ?
Cu1 O38 1.959(2) . ?
Cu1 O48 1.961(3) . ?
Cu1 O47 1.994(3) 2_666 ?
Cu1 N11 2.149(3) . ?
Cu1 Cu1 2.6252(8) 2_666 ?
N11 C12 1.324(4) . ?
N11 C16 1.338(5) . ?
C12 C13 1.390(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.370(6) . ?
C13 C24 1.480(5) . ?
C14 C15 1.387(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.378(6) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
N21 C26 1.318(5) . ?
N21 C22 1.355(5) . ?
C22 N23 1.336(5) . ?
C22 N22 1.341(5) . ?
N22 H22A 0.8800 . ?
N22 H22B 0.8800 . ?
N23 C24 1.349(5) . ?
C24 C25 1.371(5) . ?
C25 C26 1.401(5) . ?
C25 H25 0.9500 . ?
C26 O27 1.328(5) . ?
C27 O27 1.428(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C31 C36A 1.378(5) . ?
C31 C32A 1.395(5) . ?
C31 C37 1.486(4) . ?
C32A F32 1.312(5) . ?
C32A C33 1.375(5) . ?
C33 C34 1.365(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.400(6) . ?
C34 H34 0.9500 . ?
C35 C36A 1.377(5) . ?
C35 H35 0.9500 . ?
C36A H36 0.9500 . ?
C37 O38 1.250(4) . ?
C37 O37 1.265(4) . ?
O37 Cu1 1.956(2) 2_666 ?
C41 C42A 1.378(5) . ?
C41 C46A 1.390(6) . ?
C41 C47 1.494(5) . ?
C42A F42 1.315(5) . ?
C42A C43 1.377(6) . ?
C43 C44 1.363(7) . ?
C43 H43 0.9500 . ?
C44 C45 1.377(7) . ?
C44 H44 0.9500 . ?
C45 C46A 1.384(6) . ?
C45 H45 0.9500 . ?
C46A H46 0.9500 . ?
C47 O48 1.252(4) . ?
C47 O47 1.254(4) . ?
O47 Cu1 1.994(3) 2_666 ?
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
N22 H22A N23 0.88 2.52 3.253(5) 141.2 2_665
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
O37 Cu1 N11 C12 174.9(3) 2_666 . . . ?
O38 Cu1 N11 C12 -5.3(3) . . . . ?
O48 Cu1 N11 C12 84.6(3) . . . . ?
O47 Cu1 N11 C12 -95.0(3) 2_666 . . . ?
Cu1 Cu1 N11 C12 -110.7(12) 2_666 . . . ?
O37 Cu1 N11 C16 -15.5(3) 2_666 . . . ?
O38 Cu1 N11 C16 164.3(3) . . . . ?
O48 Cu1 N11 C16 -105.7(3) . . . . ?
O47 Cu1 N11 C16 74.6(3) 2_666 . . . ?
Cu1 Cu1 N11 C16 58.9(13) 2_666 . . . ?
C16 N11 C12 C13 -1.9(5) . . . . ?
Cu1 N11 C12 C13 168.1(3) . . . . ?
N11 C12 C13 C14 1.7(6) . . . . ?
N11 C12 C13 C24 -177.5(3) . . . . ?
C12 C13 C14 C15 -0.4(6) . . . . ?
C24 C13 C14 C15 178.9(4) . . . . ?
C13 C14 C15 C16 -0.7(7) . . . . ?
C12 N11 C16 C15 0.7(6) . . . . ?
Cu1 N11 C16 C15 -169.1(3) . . . . ?
C14 C15 C16 N11 0.6(7) . . . . ?
C26 N21 C22 N23 -2.2(6) . . . . ?
C26 N21 C22 N22 178.2(3) . . . . ?
N22 C22 N23 C24 -179.1(3) . . . . ?
N21 C22 N23 C24 1.4(5) . . . . ?
C22 N23 C24 C25 0.0(5) . . . . ?
C22 N23 C24 C13 179.1(3) . . . . ?
C14 C13 C24 N23 -150.5(4) . . . . ?
C12 C13 C24 N23 28.8(5) . . . . ?
C14 C13 C24 C25 28.6(6) . . . . ?
C12 C13 C24 C25 -152.2(4) . . . . ?
N23 C24 C25 C26 -0.3(6) . . . . ?
C13 C24 C25 C26 -179.3(3) . . . . ?
C22 N21 C26 O27 -177.3(3) . . . . ?
C22 N21 C26 C25 1.8(5) . . . . ?
C24 C25 C26 N21 -0.6(6) . . . . ?
C24 C25 C26 O27 178.5(3) . . . . ?
N21 C26 O27 C27 4.0(6) . . . . ?
C25 C26 O27 C27 -175.1(4) . . . . ?
C36A C31 C32A F32 -178.4(4) . . . . ?
C37 C31 C32A F32 1.2(6) . . . . ?
C36A C31 C32A C33 1.3(6) . . . . ?
C37 C31 C32A C33 -179.1(4) . . . . ?
F32 C32A C33 C34 -179.7(4) . . . . ?
C31 C32A C33 C34 0.6(6) . . . . ?
C32A C33 C34 C35 -1.9(7) . . . . ?
C33 C34 C35 C36A 1.3(6) . . . . ?
C34 C35 C36A C31 0.8(6) . . . . ?
C32A C31 C36A C35 -2.0(6) . . . . ?
C37 C31 C36A C35 178.4(3) . . . . ?
C36A C31 C37 O38 6.0(5) . . . . ?
C32A C31 C37 O38 -173.6(3) . . . . ?
C36A C31 C37 O37 -173.1(3) . . . . ?
C32A C31 C37 O37 7.3(5) . . . . ?
O38 C37 O37 Cu1 1.0(5) . . . 2_666 ?
C31 C37 O37 Cu1 180.0(2) . . . 2_666 ?
O37 C37 O38 Cu1 -1.8(5) . . . . ?
C31 C37 O38 Cu1 179.3(2) . . . . ?
O37 Cu1 O38 C37 4.0(7) 2_666 . . . ?
O48 Cu1 O38 C37 86.5(3) . . . . ?
O47 Cu1 O38 C37 -82.2(3) 2_666 . . . ?
N11 Cu1 O38 C37 -175.1(3) . . . . ?
Cu1 Cu1 O38 C37 1.3(3) 2_666 . . . ?
C46A C41 C42A F42 -175.2(4) . . . . ?
C47 C41 C42A F42 4.1(6) . . . . ?
C46A C41 C42A C43 -0.4(6) . . . . ?
C47 C41 C42A C43 178.9(4) . . . . ?
F42 C42A C43 C44 174.1(4) . . . . ?
C41 C42A C43 C44 -0.9(7) . . . . ?
C42A C43 C44 C45 1.2(8) . . . . ?
C43 C44 C45 C46A -0.2(8) . . . . ?
C44 C45 C46A C41 -1.2(8) . . . . ?
C42A C41 C46A C45 1.5(7) . . . . ?
C47 C41 C46A C45 -177.9(4) . . . . ?
C42A C41 C47 O48 159.2(4) . . . . ?
C46A C41 C47 O48 -21.5(5) . . . . ?
C42A C41 C47 O47 -22.3(5) . . . . ?
C46A C41 C47 O47 157.0(4) . . . . ?
O48 C47 O47 Cu1 5.1(5) . . . 2_666 ?
C41 C47 O47 Cu1 -173.3(2) . . . 2_666 ?
O47 C47 O48 Cu1 -4.3(5) . . . . ?
C41 C47 O48 Cu1 174.1(2) . . . . ?
O37 Cu1 O48 C47 85.6(3) 2_666 . . . ?
O38 Cu1 O48 C47 -82.9(3) . . . . ?
O47 Cu1 O48 C47 -1.4(7) 2_666 . . . ?
N11 Cu1 O48 C47 -179.5(3) . . . . ?
Cu1 Cu1 O48 C47 1.5(3) 2_666 . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139152368
