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#$Date: 2025-07-06 18:25:46 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300756 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/79/7717958.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_7717958
loop_
_publ_author_name
'Signorella, Sharon'
'Bruno, Micaela'
'Frattini, Gianfranco'
'Palopoli, Claudia M.'
'Moreno, Diego M.'
'Pellegri, Nora'
'Daier, Verónica A'
'Signorella, Sandra R.'
_publ_section_title
;
 The relative impact of ligand flexibility and redox potential on the
 activity of Cu superoxide dismutase mimics.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4187
_journal_page_last               4200
_journal_paper_doi               10.1039/d4dt03403a
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C18 H21 Cu N4 O2, Cl O4'
_chemical_formula_sum            'C18 H21 Cl Cu N4 O6'
_chemical_formula_weight         488.38
_chemical_name_systematic
'[N,N'-bis(2-pyridylmethylene)-1,4-butanediamine]copper(II) perchlorate acetate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     intrinsic-phasing
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2024-11-25 deposited with the CCDC.	2025-01-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.707(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.0578(8)
_cell_length_b                   24.333(3)
_cell_length_c                   12.4664(13)
_cell_measurement_reflns_used    6727
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.49
_cell_measurement_theta_min      2.37
_cell_volume                     2088.5(4)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_collection       'APEX4 v2022.10-1 (Bruker, 2022)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT, VERSION 2018/2'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 7.4
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type
'Bruker D8 Quest ECO Photon II CPAD diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1450
_diffrn_reflns_av_unetI/netI     0.0610
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            51971
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.479
_diffrn_reflns_theta_min         1.872
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.216
_exptl_absorpt_correction_T_max  0.7228
_exptl_absorpt_correction_T_min  0.5690
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1004
_exptl_crystal_size_max          0.128
_exptl_crystal_size_mid          0.104
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.932
_refine_diff_density_min         -0.666
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.196
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         3843
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.194
_refine_ls_R_factor_all          0.1227
_refine_ls_R_factor_gt           0.0952
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0926P)²+6.4508P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2113
_refine_ls_wR_factor_ref         0.2255
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2936
_reflns_number_total             3843
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt03403a2.cif
_cod_data_source_block           MB_C1_B_0m_b
_cod_depositor_comments
'Adding full bibliography for 7717957--7717958.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7717958
_shelx_shelxl_version_number     2019/1
_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.
;
_shelx_estimated_absorpt_t_min   0.860
_shelx_estimated_absorpt_t_max   0.953
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
O6 O 0.091(3) 0.2813(7) 0.1848(12) 0.247(9) Uani 1 1 d . . . . .
O5 O -0.214(2) 0.2901(5) 0.1145(11) 0.253(10) Uani 1 1 d . . . . .
Cu1 Cu 0.69626(12) 0.58418(3) 0.26451(7) 0.0365(3) Uani 1 1 d . . . . .
O1 O 0.8499(7) 0.5278(2) 0.3526(4) 0.0440(12) Uani 1 1 d . . . . .
O2 O 1.0185(8) 0.5317(2) 0.2231(4) 0.0577(15) Uani 1 1 d . . . . .
N1 N 0.5114(8) 0.5282(2) 0.1801(4) 0.0386(13) Uani 1 1 d . . . . .
N1' N 0.5556(9) 0.6074(3) 0.4022(5) 0.0440(14) Uani 1 1 d . . . . .
N2 N 0.5577(9) 0.6321(2) 0.1409(5) 0.0442(14) Uani 1 1 d . . . . .
N2' N 0.8596(9) 0.6489(3) 0.3341(5) 0.0463(15) Uani 1 1 d . . . . .
C1 C 0.4981(11) 0.4752(3) 0.2008(6) 0.0472(18) Uani 1 1 d . . . . .
H1 H 0.580569 0.460154 0.262332 0.057 Uiso 1 1 calc R U . . .
Cl1 Cl -0.0686(4) 0.31763(11) 0.1780(2) 0.0796(8) Uani 1 1 d . . . . .
O4 O -0.0292(15) 0.3658(4) 0.1301(8) 0.136(4) Uani 1 1 d . . . . .
O3 O -0.0708(17) 0.3209(4) 0.2892(8) 0.136(4) Uani 1 1 d . . . . .
C1' C 0.4043(13) 0.5857(4) 0.4363(8) 0.066(2) Uani 1 1 d . . . . .
H1' H 0.333054 0.557836 0.395012 0.079 Uiso 1 1 calc R U . . .
C2 C 0.3651(12) 0.4416(3) 0.1335(7) 0.052(2) Uani 1 1 d . . . . .
H2 H 0.356987 0.404620 0.150887 0.062 Uiso 1 1 calc R U . . .
C2' C 0.3512(16) 0.6033(6) 0.5295(9) 0.086(3) Uani 1 1 d . . . . .
H2' H 0.243934 0.587937 0.550114 0.104 Uiso 1 1 calc R U . . .
C3 C 0.2453(11) 0.4625(4) 0.0413(7) 0.053(2) Uani 1 1 d . . . . .
H3 H 0.157838 0.439980 -0.005549 0.064 Uiso 1 1 calc R U . . .
C3' C 0.4564(18) 0.6436(5) 0.5923(8) 0.079(3) Uani 1 1 d . . . . .
H3' H 0.422003 0.655693 0.656250 0.095 Uiso 1 1 calc R U . . .
C4 C 0.2568(10) 0.5177(4) 0.0191(6) 0.0487(19) Uani 1 1 d . . . . .
H4 H 0.175713 0.533197 -0.042334 0.058 Uiso 1 1 calc R U . . .
C4' C 0.6133(16) 0.6661(4) 0.5600(7) 0.066(3) Uani 1 1 d . . . . .
H4' H 0.687079 0.693634 0.600960 0.079 Uiso 1 1 calc R U . . .
C5 C 0.3899(10) 0.5492(3) 0.0892(5) 0.0384(16) Uani 1 1 d . . . . .
C5' C 0.6587(11) 0.6462(3) 0.4638(6) 0.0443(17) Uani 1 1 d . . . . .
C6 C 0.4248(12) 0.6078(3) 0.0743(6) 0.0497(19) Uani 1 1 d . . . . .
H6 H 0.348814 0.626932 0.015669 0.060 Uiso 1 1 calc R U . . .
C6' C 0.8186(12) 0.6684(3) 0.4211(7) 0.0509(19) Uani 1 1 d . . . . .
H6' H 0.891968 0.697246 0.457712 0.061 Uiso 1 1 calc R U . . .
C7 C 0.5937(15) 0.6907(3) 0.1295(8) 0.066(2) Uani 1 1 d . . . . .
H7A H 0.590197 0.709211 0.197991 0.080 Uiso 1 1 calc R U . . .
H7B H 0.491191 0.706022 0.072518 0.080 Uiso 1 1 calc R U . . .
C8 C 0.7877(17) 0.7013(4) 0.1008(9) 0.083(3) Uani 1 1 d . . . . .
H8C H 0.775256 0.733135 0.052808 0.100 Uiso 0.289(19) 1 calc R U P A 2
H8D H 0.819689 0.670066 0.059818 0.100 Uiso 0.289(19) 1 calc R U P A 2
H8A H 0.773585 0.693329 0.023177 0.100 Uiso 0.711(19) 1 calc R U P A 1
H8B H 0.814799 0.740323 0.110314 0.100 Uiso 0.711(19) 1 calc R U P A 1
C10 C 1.0127(14) 0.6741(4) 0.2865(9) 0.073(3) Uani 1 1 d . . . . .
H10C H 1.108136 0.689388 0.347256 0.088 Uiso 0.289(19) 1 calc R U P A 2
H10D H 1.076504 0.644409 0.256360 0.088 Uiso 0.289(19) 1 calc R U P A 2
H10A H 1.134064 0.654605 0.312130 0.088 Uiso 0.711(19) 1 calc R U P A 1
H10B H 1.031880 0.712022 0.310615 0.088 Uiso 0.711(19) 1 calc R U P A 1
C11 C 0.9847(10) 0.5103(3) 0.3069(5) 0.0378(16) Uani 1 1 d . . . . .
C12 C 1.0995(11) 0.4622(3) 0.3601(6) 0.0480(18) Uani 1 1 d . . . . .
H12A H 1.229310 0.464366 0.348532 0.072 Uiso 1 1 calc R U . . .
H12B H 1.039446 0.428851 0.328494 0.072 Uiso 1 1 calc R U . . .
H12C H 1.103444 0.462592 0.437593 0.072 Uiso 1 1 calc R U . . .
C9A C 0.956(2) 0.6721(5) 0.1596(11) 0.068(4) Uani 0.711(19) 1 d . . P A 1
H9A1 H 1.066346 0.685371 0.132708 0.082 Uiso 0.711(19) 1 calc R U P A 1
H9A2 H 0.938270 0.633791 0.138614 0.082 Uiso 0.711(19) 1 calc R U P A 1
C9B C 0.975(6) 0.7124(15) 0.211(3) 0.082(9) Uani 0.289(19) 1 d . . P A 2
H9B1 H 1.091325 0.718309 0.182877 0.098 Uiso 0.289(19) 1 calc R U P A 2
H9B2 H 0.948578 0.746293 0.245623 0.098 Uiso 0.289(19) 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'
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'
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'
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
O1 Cu1 N2 165.0(2) . . ?
O1 Cu1 N1 92.0(2) . . ?
N2 Cu1 N1 80.9(2) . . ?
O1 Cu1 N2' 96.5(2) . . ?
N2 Cu1 N2' 90.7(3) . . ?
N1 Cu1 N2' 171.5(2) . . ?
O1 Cu1 N1' 91.8(2) . . ?
N2 Cu1 N1' 102.7(2) . . ?
N1 Cu1 N1' 103.0(2) . . ?
N2' Cu1 N1' 77.4(2) . . ?
C11 O1 Cu1 111.1(4) . . ?
C1 N1 C5 118.1(6) . . ?
C1 N1 Cu1 128.5(5) . . ?
C5 N1 Cu1 113.4(5) . . ?
C5' N1' C1' 118.0(7) . . ?
C5' N1' Cu1 110.1(5) . . ?
C1' N1' Cu1 131.5(6) . . ?
C6 N2 C7 121.0(7) . . ?
C6 N2 Cu1 113.7(5) . . ?
C7 N2 Cu1 125.2(6) . . ?
C6' N2' C10 120.7(7) . . ?
C6' N2' Cu1 116.0(5) . . ?
C10 N2' Cu1 123.2(6) . . ?
N1 C1 C2 121.8(7) . . ?
N1 C1 H1 119.1 . . ?
C2 C1 H1 119.1 . . ?
O5 Cl1 O4 112.0(6) . . ?
O5 Cl1 O3 116.3(9) . . ?
O4 Cl1 O3 115.7(6) . . ?
O5 Cl1 O6 102.8(12) . . ?
O4 Cl1 O6 108.9(10) . . ?
O3 Cl1 O6 99.1(8) . . ?
N1' C1' C2' 122.2(10) . . ?
N1' C1' H1' 118.9 . . ?
C2' C1' H1' 118.9 . . ?
C3 C2 C1 120.1(8) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C1' C2' C3' 119.7(10) . . ?
C1' C2' H2' 120.1 . . ?
C3' C2' H2' 120.1 . . ?
C2 C3 C4 118.7(7) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 H3 120.7 . . ?
C2' C3' C4' 119.2(9) . . ?
C2' C3' H3' 120.4 . . ?
C4' C3' H3' 120.4 . . ?
C5 C4 C3 118.8(7) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C3' C4' C5' 117.9(9) . . ?
C3' C4' H4' 121.1 . . ?
C5' C4' H4' 121.1 . . ?
N1 C5 C4 122.5(7) . . ?
N1 C5 C6 112.3(6) . . ?
C4 C5 C6 125.1(7) . . ?
N1' C5' C4' 122.9(8) . . ?
N1' C5' C6' 115.0(6) . . ?
C4' C5' C6' 122.0(8) . . ?
N2 C6 C5 119.7(7) . . ?
N2 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
N2' C6' C5' 120.9(7) . . ?
N2' C6' H6' 119.6 . . ?
C5' C6' H6' 119.6 . . ?
N2 C7 C8 112.1(7) . . ?
N2 C7 H7A 109.2 . . ?
C8 C7 H7A 109.2 . . ?
N2 C7 H7B 109.2 . . ?
C8 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
C9A C8 C7 118.9(9) . . ?
C7 C8 C9B 114.8(15) . . ?
C7 C8 H8C 108.6 . . ?
C9B C8 H8C 108.6 . . ?
C7 C8 H8D 108.6 . . ?
C9B C8 H8D 108.6 . . ?
H8C C8 H8D 107.5 . . ?
C9A C8 H8A 107.6 . . ?
C7 C8 H8A 107.6 . . ?
C9A C8 H8B 107.6 . . ?
C7 C8 H8B 107.6 . . ?
H8A C8 H8B 107.0 . . ?
C9B C10 N2' 122(2) . . ?
N2' C10 C9A 110.5(8) . . ?
C9B C10 H10C 106.8 . . ?
N2' C10 H10C 106.8 . . ?
C9B C10 H10D 106.8 . . ?
N2' C10 H10D 106.8 . . ?
H10C C10 H10D 106.6 . . ?
N2' C10 H10A 109.6 . . ?
C9A C10 H10A 109.6 . . ?
N2' C10 H10B 109.6 . . ?
C9A C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
O2 C11 O1 122.3(6) . . ?
O2 C11 C12 121.3(6) . . ?
O1 C11 C12 116.4(6) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C8 C9A C10 120.5(11) . . ?
C8 C9A H9A1 107.2 . . ?
C10 C9A H9A1 107.2 . . ?
C8 C9A H9A2 107.2 . . ?
C10 C9A H9A2 107.2 . . ?
H9A1 C9A H9A2 106.8 . . ?
C10 C9B C8 118(3) . . ?
C10 C9B H9B1 107.8 . . ?
C8 C9B H9B1 107.8 . . ?
C10 C9B H9B2 107.8 . . ?
C8 C9B H9B2 107.8 . . ?
H9B1 C9B H9B2 107.2 . . ?
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
O6 Cl1 1.417(14) . ?
O5 Cl1 1.332(9) . ?
Cu1 O1 1.934(5) . ?
Cu1 N2 2.006(6) . ?
Cu1 N1 2.016(6) . ?
Cu1 N2' 2.030(6) . ?
Cu1 N1' 2.237(6) . ?
O1 C11 1.284(8) . ?
O2 C11 1.236(8) . ?
N1 C1 1.321(9) . ?
N1 C5 1.362(9) . ?
N1' C5' 1.328(9) . ?
N1' C1' 1.341(10) . ?
N2 C6 1.256(10) . ?
N2 C7 1.461(10) . ?
N2' C6' 1.273(10) . ?
N2' C10 1.477(10) . ?
C1 C2 1.382(11) . ?
C1 H1 0.9300 . ?
Cl1 O4 1.371(8) . ?
Cl1 O3 1.393(9) . ?
C1' C2' 1.365(14) . ?
C1' H1' 0.9300 . ?
C2 C3 1.367(11) . ?
C2 H2 0.9300 . ?
C2' C3' 1.368(16) . ?
C2' H2' 0.9300 . ?
C3 C4 1.375(12) . ?
C3 H3 0.9300 . ?
C3' C4' 1.372(15) . ?
C3' H3' 0.9300 . ?
C4 C5 1.369(10) . ?
C4 H4 0.9300 . ?
C4' C5' 1.394(11) . ?
C4' H4' 0.9300 . ?
C5 C6 1.466(11) . ?
C5' C6' 1.454(11) . ?
C6 H6 0.9300 . ?
C6' H6' 0.9300 . ?
C7 C8 1.512(14) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9A 1.437(17) . ?
C8 C9B 1.70(4) . ?
C8 H8C 0.9700 . ?
C8 H8D 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C10 C9B 1.31(4) . ?
C10 C9A 1.544(16) . ?
C10 H10C 0.9700 . ?
C10 H10D 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.493(10) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C9A H9A1 0.9700 . ?
C9A H9A2 0.9700 . ?
C9B H9B1 0.9700 . ?
C9B H9B2 0.9700 . ?
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
_geom_hbond_publ_flag
C1 H1 O1 0.93 2.58 3.053(9) 112.1 . yes
C6 H6 O5 0.93 2.63 3.518(14) 159.2 3_565 yes
C6 H6 O4 0.93 2.57 3.401(12) 148.6 3_565 yes
C12 H12C O1 0.96 2.57 3.528(9) 172.7 3_766 yes
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
C5 N1 C1 C2 -0.3(10) . . . . ?
Cu1 N1 C1 C2 -178.7(5) . . . . ?
C5' N1' C1' C2' 1.8(13) . . . . ?
Cu1 N1' C1' C2' 174.1(7) . . . . ?
N1 C1 C2 C3 1.4(11) . . . . ?
N1' C1' C2' C3' -1.2(16) . . . . ?
C1 C2 C3 C4 -1.8(11) . . . . ?
C1' C2' C3' C4' 0.5(15) . . . . ?
C2 C3 C4 C5 1.1(10) . . . . ?
C2' C3' C4' C5' -0.3(13) . . . . ?
C1 N1 C5 C4 -0.4(9) . . . . ?
Cu1 N1 C5 C4 178.2(5) . . . . ?
C1 N1 C5 C6 -178.0(6) . . . . ?
Cu1 N1 C5 C6 0.6(7) . . . . ?
C3 C4 C5 N1 0.0(10) . . . . ?
C3 C4 C5 C6 177.4(6) . . . . ?
C1' N1' C5' C4' -1.6(11) . . . . ?
Cu1 N1' C5' C4' -175.5(6) . . . . ?
C1' N1' C5' C6' -179.0(7) . . . . ?
Cu1 N1' C5' C6' 7.1(8) . . . . ?
C3' C4' C5' N1' 0.9(12) . . . . ?
C3' C4' C5' C6' 178.2(8) . . . . ?
C7 N2 C6 C5 -178.8(7) . . . . ?
Cu1 N2 C6 C5 -2.4(8) . . . . ?
N1 C5 C6 N2 1.3(9) . . . . ?
C4 C5 C6 N2 -176.3(7) . . . . ?
C10 N2' C6' C5' 175.5(7) . . . . ?
Cu1 N2' C6' C5' -2.2(10) . . . . ?
N1' C5' C6' N2' -3.9(11) . . . . ?
C4' C5' C6' N2' 178.7(7) . . . . ?
C6 N2 C7 C8 -113.3(9) . . . . ?
Cu1 N2 C7 C8 70.8(9) . . . . ?
N2 C7 C8 C9A -45.2(13) . . . . ?
N2 C7 C8 C9B -92.7(17) . . . . ?
C6' N2' C10 C9B -92(2) . . . . ?
Cu1 N2' C10 C9B 85(2) . . . . ?
C6' N2' C10 C9A -143.5(9) . . . . ?
Cu1 N2' C10 C9A 34.1(11) . . . . ?
Cu1 O1 C11 O2 6.5(8) . . . . ?
Cu1 O1 C11 C12 -173.2(5) . . . . ?
C7 C8 C9A C10 -54.6(15) . . . . ?
N2' C10 C9A C8 63.4(13) . . . . ?
N2' C10 C9B C8 -48(4) . . . . ?
C7 C8 C9B C10 57(3) . . . . ?
