#------------------------------------------------------------------------------
#$Date: 2026-04-08 00:55:12 +0200 (Wed 08 de Apr de 2026) $
#$Revision: 305474 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/08/7720841.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_7720841
loop_
_publ_author_name
'Murali, Mariappan'
'Kanchana Mala, Anbarasu'
'Sangeetha, Somasundaram'
'Selvakumaran, Balasubramaniam'
'Arul Prakash, Pitchan'
'Shanmugavadivel, Selvaraj'
'Ajay Kamal, Tamilarasan'
'Mohamed Jaabir, Mohamed Sultan'
_publ_section_title
;
 Interaction of copper(II) (3 + 2) N-chelating complexes with DNA and BSA:
 hydrolytic DNA cleavage and ROS-mediated apoptosis.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d5dt02476e
_journal_year                    2026
_chemical_formula_sum            'C26 H23 Cl2 Cu N5 O8'
_chemical_formula_weight         667.93
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2012
_audit_update_record
;
2022-01-19 deposited with the CCDC.	2026-03-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.735(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.2038(10)
_cell_length_b                   11.7856(8)
_cell_length_c                   15.4244(10)
_cell_measurement_reflns_used    5632
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.2
_cell_measurement_theta_min      2.7
_cell_volume                     2789.5(3)
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_molecular_graphics
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SIR92 (Altornare et al., 1993)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker axs kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19061
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.179
_diffrn_source                   'Sealed tube'
_exptl_absorpt_coefficient_mu    1.033
_exptl_absorpt_correction_T_max  0.792
_exptl_absorpt_correction_T_min  0.673
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 1999)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_description       block
_exptl_crystal_F_000             1364
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.210
_refine_diff_density_max         0.399
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         4879
_refine_ls_number_restraints     398
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0397
_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)+(0.0434P)²+3.4215P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0994
_refine_ls_wR_factor_ref         0.1087
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4069
_reflns_number_total             4879
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt02476e2.cif
_cod_data_source_block           NEW
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7720841
_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   0.714
_shelx_estimated_absorpt_t_max   0.812
_shelxl_version_number           2012-9
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
C1 C 0.3694(2) 0.9233(3) 0.4003(2) 0.0513(8) Uani 1 1 d . . . . .
H1 H 0.4028 0.8734 0.4444 0.062 Uiso 1 1 calc R U . . .
C2 C 0.4054(2) 0.9714(3) 0.3404(3) 0.0608(10) Uani 1 1 d . . . . .
H2 H 0.4623 0.9544 0.3436 0.073 Uiso 1 1 calc R U . . .
C3 C 0.3565(3) 1.0453(3) 0.2755(3) 0.0648(10) Uani 1 1 d . . . . .
H3 H 0.3793 1.0774 0.2331 0.078 Uiso 1 1 calc R U . . .
C4 C 0.2732(2) 1.0716(3) 0.2738(2) 0.0543(9) Uani 1 1 d . . . . .
H4 H 0.2398 1.1232 0.2313 0.065 Uiso 1 1 calc R U . . .
C5 C 0.2397(2) 1.0207(3) 0.3359(2) 0.0427(7) Uani 1 1 d . . . . .
C6 C 0.1512(2) 1.0484(3) 0.3415(2) 0.0550(9) Uani 1 1 d . . . . .
H6A H 0.1185 0.9786 0.3378 0.066 Uiso 1 1 calc R U . . .
H6B H 0.1202 1.0953 0.2896 0.066 Uiso 1 1 calc R U . . .
C7 C 0.1555(2) 1.1105(3) 0.4298(3) 0.0594(10) Uani 1 1 d . . . . .
H7A H 0.1775 1.1869 0.4287 0.071 Uiso 1 1 calc R U . . .
H7B H 0.0977 1.1157 0.4354 0.071 Uiso 1 1 calc R U . . .
C8 C 0.2626(2) 1.0973(3) 0.5763(2) 0.0486(8) Uani 1 1 d . . . . .
H8 H 0.2589 1.1754 0.5827 0.058 Uiso 1 1 calc R U . . .
C9 C 0.3268(2) 1.0302(3) 0.6472(2) 0.0505(8) Uani 1 1 d . . . . .
C10 C 0.3708(3) 1.0744(4) 0.7330(3) 0.0757(13) Uani 1 1 d . . . . .
H10 H 0.3621 1.1489 0.7478 0.091 Uiso 1 1 calc R U . . .
C11 C 0.4275(3) 1.0042(6) 0.7950(3) 0.0950(18) Uani 1 1 d . . . . .
H11 H 0.4574 1.0303 0.8537 0.114 Uiso 1 1 calc R U . . .
C12 C 0.4402(3) 0.8959(6) 0.7706(3) 0.0845(15) Uani 1 1 d . . . . .
H12 H 0.4786 0.8481 0.8126 0.101 Uiso 1 1 calc R U . . .
C13 C 0.3959(2) 0.8573(4) 0.6836(3) 0.0632(11) Uani 1 1 d . . . . .
C14 C 0.4089(3) 0.7406(4) 0.6531(4) 0.0966(17) Uani 1 1 d . . . . .
H14A H 0.3546 0.7000 0.6364 0.145 Uiso 1 1 calc R U . . .
H14B H 0.4512 0.7014 0.7021 0.145 Uiso 1 1 calc R U . . .
H14C H 0.4292 0.7450 0.6012 0.145 Uiso 1 1 calc R U . . .
C15 C 0.1268(2) 0.8773(3) 0.6182(3) 0.0540(9) Uani 1 1 d . . . . .
H15 H 0.1332 0.9556 0.6241 0.065 Uiso 1 1 calc R U . . .
C16 C 0.0816(2) 0.8204(4) 0.6685(3) 0.0666(11) Uani 1 1 d . . . . .
H16 H 0.0592 0.8606 0.7078 0.080 Uiso 1 1 calc R U . . .
C17 C 0.0705(2) 0.7068(4) 0.6598(3) 0.0662(11) Uani 1 1 d . . . . .
H17 H 0.0405 0.6687 0.6931 0.079 Uiso 1 1 calc R U . . .
C18 C 0.1042(2) 0.6469(3) 0.6009(3) 0.0550(9) Uani 1 1 d . . . . .
C19 C 0.0958(3) 0.5269(4) 0.5850(3) 0.0737(12) Uani 1 1 d . . . . .
H19 H 0.0674 0.4834 0.6170 0.088 Uiso 1 1 calc R U . . .
C20 C 0.1279(3) 0.4765(3) 0.5253(3) 0.0747(12) Uani 1 1 d . . . . .
H20 H 0.1209 0.3985 0.5166 0.090 Uiso 1 1 calc R U . . .
C21 C 0.1726(2) 0.5386(3) 0.4744(3) 0.0602(10) Uani 1 1 d . . . . .
C22 C 0.2050(3) 0.4916(4) 0.4092(3) 0.0808(13) Uani 1 1 d . . . . .
H22 H 0.1990 0.4143 0.3966 0.097 Uiso 1 1 calc R U . . .
C23 C 0.2454(4) 0.5590(4) 0.3642(4) 0.0896(15) Uani 1 1 d . . . . .
H23 H 0.2654 0.5284 0.3190 0.108 Uiso 1 1 calc R U . . .
C24 C 0.2569(3) 0.6739(3) 0.3853(3) 0.0712(11) Uani 1 1 d . . . . .
H24 H 0.2864 0.7184 0.3550 0.085 Uiso 1 1 calc R U . . .
C25 C 0.1843(2) 0.6555(3) 0.4904(2) 0.0455(7) Uani 1 1 d . . . . .
C26 C 0.14935(19) 0.7101(3) 0.5530(2) 0.0424(7) Uani 1 1 d . . . . .
N1 N 0.28741(17) 0.9455(2) 0.39772(18) 0.0428(6) Uani 1 1 d . . . . .
N2 N 0.21311(17) 1.0478(2) 0.50709(18) 0.0437(6) Uani 1 1 d . . . . .
N3 N 0.33934(17) 0.9241(3) 0.62233(19) 0.0475(7) Uani 1 1 d . . . . .
N4 N 0.16075(16) 0.8230(2) 0.56234(18) 0.0418(6) Uani 1 1 d . . . . .
N5 N 0.22722(18) 0.7222(2) 0.4472(2) 0.0478(7) Uani 1 1 d . . . . .
Cu1 Cu 0.23464(2) 0.88448(3) 0.48947(3) 0.03960(13) Uani 1 1 d . . . . .
O1 O 0.3678(4) 0.3312(6) 0.5648(4) 0.101(2) Uani 0.775(10) 1 d D U P A 1
O2 O 0.4879(4) 0.3223(7) 0.5047(5) 0.111(2) Uani 0.775(10) 1 d D U P A 1
O3 O 0.4211(4) 0.1640(5) 0.5253(6) 0.112(2) Uani 0.775(10) 1 d D U P A 1
O4 O 0.3366(6) 0.2753(10) 0.4210(6) 0.125(4) Uani 0.775(10) 1 d D U P A 1
Cl1 Cl 0.4065(2) 0.2799(3) 0.5026(2) 0.0598(8) Uani 0.775(10) 1 d D U P A 1
O1' O 0.3913(19) 0.399(2) 0.5398(18) 0.137(7) Uani 0.225(10) 1 d D U P A 2
O2' O 0.4550(16) 0.380(2) 0.4999(15) 0.098(6) Uani 0.225(10) 1 d D U P A 2
O3' O 0.4306(15) 0.2202(19) 0.5783(15) 0.120(7) Uani 0.225(10) 1 d D U P A 2
O4' O 0.359(2) 0.299(3) 0.4063(13) 0.085(6) Uani 0.225(10) 1 d D U P A 2
Cl1' Cl 0.3964(12) 0.2929(14) 0.5017(10) 0.106(6) Uani 0.225(10) 1 d D U P A 2
O5 O 0.1414(6) 0.3126(8) 0.2090(8) 0.125(4) Uani 0.506(8) 1 d D U P B 3
O6 O 0.0150(10) 0.2075(10) 0.1635(18) 0.090(4) Uani 0.506(8) 1 d D U P B 3
O7 O 0.0598(7) 0.3010(10) 0.0631(5) 0.119(3) Uani 0.506(8) 1 d D U P B 3
O8 O 0.0124(8) 0.4027(7) 0.1614(11) 0.133(4) Uani 0.506(8) 1 d D U P B 3
O5' O 0.1266(6) 0.2751(8) 0.1357(10) 0.121(4) Uani 0.494(8) 1 d D U P B 4
O6' O -0.0045(11) 0.2248(13) 0.1593(16) 0.102(5) Uani 0.494(8) 1 d D U P B 4
O7' O 0.0104(6) 0.3883(8) 0.0832(7) 0.116(4) Uani 0.494(8) 1 d D U P B 4
O8' O 0.0759(8) 0.3700(11) 0.2343(6) 0.133(4) Uani 0.494(8) 1 d D U P B 4
Cl2 Cl 0.05467(5) 0.30979(7) 0.15219(6) 0.0500(2) Uani 1 1 d 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'
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_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 122.2(3) . . ?
N1 C1 H1 118.9 . . ?
C2 C1 H1 118.9 . . ?
C1 C2 C3 119.1(3) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 H2 120.5 . . ?
C2 C3 C4 119.4(3) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C3 C4 C5 119.4(3) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
N1 C5 C4 120.8(3) . . ?
N1 C5 C6 116.3(3) . . ?
C4 C5 C6 122.8(3) . . ?
C5 C6 C7 112.7(3) . . ?
C5 C6 H6A 109.1 . . ?
C7 C6 H6A 109.1 . . ?
C5 C6 H6B 109.1 . . ?
C7 C6 H6B 109.1 . . ?
H6A C6 H6B 107.8 . . ?
N2 C7 C6 108.7(3) . . ?
N2 C7 H7A 110.0 . . ?
C6 C7 H7A 110.0 . . ?
N2 C7 H7B 110.0 . . ?
C6 C7 H7B 110.0 . . ?
H7A C7 H7B 108.3 . . ?
N2 C8 C9 119.2(3) . . ?
N2 C8 H8 120.4 . . ?
C9 C8 H8 120.4 . . ?
N3 C9 C10 122.9(4) . . ?
N3 C9 C8 115.0(3) . . ?
C10 C9 C8 122.0(4) . . ?
C11 C10 C9 117.6(5) . . ?
C11 C10 H10 121.2 . . ?
C9 C10 H10 121.2 . . ?
C12 C11 C10 119.9(4) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C11 C12 C13 120.0(5) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
N3 C13 C12 121.1(5) . . ?
N3 C13 C14 117.0(4) . . ?
C12 C13 C14 121.9(4) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N4 C15 C16 122.0(3) . . ?
N4 C15 H15 119.0 . . ?
C16 C15 H15 119.0 . . ?
C17 C16 C15 119.8(4) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C18 119.9(3) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C26 116.9(3) . . ?
C17 C18 C19 125.1(4) . . ?
C26 C18 C19 117.9(4) . . ?
C20 C19 C18 121.4(4) . . ?
C20 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
C19 C20 C21 122.0(4) . . ?
C19 C20 H20 119.0 . . ?
C21 C20 H20 119.0 . . ?
C22 C21 C25 117.2(4) . . ?
C22 C21 C20 124.7(4) . . ?
C25 C21 C20 118.1(4) . . ?
C23 C22 C21 119.6(4) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C22 C23 C24 120.1(4) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
N5 C24 C23 122.2(4) . . ?
N5 C24 H24 118.9 . . ?
C23 C24 H24 118.9 . . ?
N5 C25 C21 123.0(3) . . ?
N5 C25 C26 116.8(3) . . ?
C21 C25 C26 120.2(3) . . ?
N4 C26 C18 123.0(3) . . ?
N4 C26 C25 116.7(3) . . ?
C18 C26 C25 120.3(3) . . ?
C1 N1 C5 119.1(3) . . ?
C1 N1 Cu1 123.4(2) . . ?
C5 N1 Cu1 117.2(2) . . ?
C8 N2 C7 121.8(3) . . ?
C8 N2 Cu1 118.3(2) . . ?
C7 N2 Cu1 118.2(2) . . ?
C13 N3 C9 118.5(3) . . ?
C13 N3 Cu1 131.7(3) . . ?
C9 N3 Cu1 108.3(2) . . ?
C15 N4 C26 118.4(3) . . ?
C15 N4 Cu1 129.2(2) . . ?
C26 N4 Cu1 112.4(2) . . ?
C24 N5 C25 117.8(3) . . ?
C24 N5 Cu1 130.0(3) . . ?
C25 N5 Cu1 112.3(2) . . ?
N2 Cu1 N1 83.26(10) . . ?
N2 Cu1 N5 165.67(12) . . ?
N1 Cu1 N5 96.15(11) . . ?
N2 Cu1 N4 96.30(10) . . ?
N1 Cu1 N4 169.43(11) . . ?
N5 Cu1 N4 81.64(11) . . ?
N2 Cu1 N3 77.82(11) . . ?
N1 Cu1 N3 101.57(10) . . ?
N5 Cu1 N3 116.18(11) . . ?
N4 Cu1 N3 88.62(10) . . ?
O4 Cl1 O2 121.3(6) . . ?
O4 Cl1 O3 102.1(7) . . ?
O2 Cl1 O3 104.9(5) . . ?
O4 Cl1 O1 102.4(7) . . ?
O2 Cl1 O1 116.3(5) . . ?
O3 Cl1 O1 108.4(4) . . ?
O2' O1' Cl1' 60.5(12) . . ?
O1' O2' Cl1' 60.4(12) . . ?
O1' Cl1' O2' 59(2) . . ?
O1' Cl1' O4' 109(2) . . ?
O2' Cl1' O4' 90.6(18) . . ?
O1' Cl1' O3' 104.5(18) . . ?
O2' Cl1' O3' 111.8(17) . . ?
O4' Cl1' O3' 146(2) . . ?
O5' Cl2 O8' 110.7(8) . . ?
O8 Cl2 O5 111.3(7) . . ?
O8 Cl2 O6 115.1(8) . . ?
O5 Cl2 O6 110.5(9) . . ?
O8 Cl2 O7 111.2(7) . . ?
O5 Cl2 O7 104.6(6) . . ?
O6 Cl2 O7 103.4(12) . . ?
O5' Cl2 O6' 117.0(9) . . ?
O8' Cl2 O6' 105.4(10) . . ?
O5' Cl2 O7' 108.6(7) . . ?
O8' Cl2 O7' 105.5(7) . . ?
O6' Cl2 O7' 109.1(9) . . ?
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
C1 N1 1.342(4) . ?
C1 C2 1.364(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.371(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.376(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.380(5) . ?
C4 H4 0.9300 . ?
C5 N1 1.349(4) . ?
C5 C6 1.501(4) . ?
C6 C7 1.527(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 N2 1.458(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 N2 1.254(4) . ?
C8 C9 1.475(5) . ?
C8 H8 0.9300 . ?
C9 N3 1.343(5) . ?
C9 C10 1.387(5) . ?
C10 C11 1.372(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.365(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.380(6) . ?
C12 H12 0.9300 . ?
C13 N3 1.340(4) . ?
C13 C14 1.491(7) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 N4 1.327(4) . ?
C15 C16 1.396(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.352(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.393(6) . ?
C17 H17 0.9300 . ?
C18 C26 1.407(4) . ?
C18 C19 1.434(6) . ?
C19 C20 1.333(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.429(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.391(6) . ?
C21 C25 1.402(5) . ?
C22 C23 1.355(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.391(6) . ?
C23 H23 0.9300 . ?
C24 N5 1.328(4) . ?
C24 H24 0.9300 . ?
C25 N5 1.357(4) . ?
C25 C26 1.421(4) . ?
C26 N4 1.345(4) . ?
N1 Cu1 2.007(2) . ?
N2 Cu1 1.991(3) . ?
N3 Cu1 2.250(3) . ?
N4 Cu1 2.022(2) . ?
N5 Cu1 2.012(3) . ?
O1 Cl1 1.439(6) . ?
O2 Cl1 1.401(6) . ?
O3 Cl1 1.411(5) . ?
O4 Cl1 1.397(6) . ?
O1' O2' 1.38(4) . ?
O1' Cl1' 1.400(14) . ?
O2' Cl1' 1.401(14) . ?
O3' Cl1' 1.420(13) . ?
O4' Cl1' 1.402(14) . ?
O5 Cl2 1.397(7) . ?
O6 Cl2 1.403(10) . ?
O7 Cl2 1.408(6) . ?
O8 Cl2 1.324(6) . ?
O5' Cl2 1.335(6) . ?
O6' Cl2 1.416(10) . ?
O7' Cl2 1.419(6) . ?
O8' Cl2 1.395(7) . ?
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
C4 H4 O5' 0.93 2.65 3.561(11) 167.7 1_565
C6 H6A O8 0.97 2.30 3.146(8) 144.6 2
C6 H6B O6 0.97 2.51 3.47(2) 169.1 1_565
C7 H7B O7 0.97 2.45 3.124(7) 126.6 4_576
C8 H8 O1 0.93 2.62 3.275(7) 127.8 1_565
C8 H8 O5' 0.93 2.59 3.042(8) 110.2 4_576
C10 H10 O4' 0.93 2.54 3.12(2) 121.1 4_576
C12 H12 O1 0.93 2.61 3.411(7) 145.2 2_656
C12 H12 Cl1 0.93 2.97 3.834(5) 154.8 2_656
C12 H12 O1' 0.93 2.63 3.30(2) 129.4 2_656
C12 H12 O3' 0.93 2.38 3.31(2) 176.4 2_656
C14 H14C O2 0.96 2.55 3.448(8) 155.3 3_666
C15 H15 O7' 0.93 2.63 3.290(9) 128.1 4_576
C4 H4 O5' 0.93 2.65 3.561(11) 167.7 1_565
C6 H6A O8 0.97 2.30 3.146(8) 144.6 2
C6 H6B O6 0.97 2.51 3.47(2) 169.1 1_565
C7 H7B O7 0.97 2.45 3.124(7) 126.6 4_576
C8 H8 O1 0.93 2.62 3.275(7) 127.8 1_565
C8 H8 O5' 0.93 2.59 3.042(8) 110.2 4_576
C10 H10 O4' 0.93 2.54 3.12(2) 121.1 4_576
C12 H12 O1 0.93 2.61 3.411(7) 145.2 2_656
C12 H12 Cl1 0.93 2.97 3.834(5) 154.8 2_656
C12 H12 O1' 0.93 2.63 3.30(2) 129.4 2_656
C12 H12 O3' 0.93 2.38 3.31(2) 176.4 2_656
C14 H14C O2 0.96 2.55 3.448(8) 155.3 3_666
C15 H15 O7' 0.93 2.63 3.290(9) 128.1 4_576
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
N1 C1 C2 C3 0.2(6) . . . . ?
C1 C2 C3 C4 1.8(6) . . . . ?
C2 C3 C4 C5 -1.8(6) . . . . ?
C3 C4 C5 N1 -0.2(5) . . . . ?
C3 C4 C5 C6 177.2(4) . . . . ?
N1 C5 C6 C7 65.9(4) . . . . ?
C4 C5 C6 C7 -111.6(4) . . . . ?
C5 C6 C7 N2 -50.2(4) . . . . ?
N2 C8 C9 N3 13.6(4) . . . . ?
N2 C8 C9 C10 -166.6(3) . . . . ?
N3 C9 C10 C11 -1.9(5) . . . . ?
C8 C9 C10 C11 178.3(3) . . . . ?
C9 C10 C11 C12 1.3(6) . . . . ?
C10 C11 C12 C13 0.0(7) . . . . ?
C11 C12 C13 N3 -0.8(6) . . . . ?
C11 C12 C13 C14 178.7(4) . . . . ?
N4 C15 C16 C17 -0.9(6) . . . . ?
C15 C16 C17 C18 0.0(6) . . . . ?
C16 C17 C18 C26 0.3(5) . . . . ?
C16 C17 C18 C19 -179.1(4) . . . . ?
C17 C18 C19 C20 178.0(4) . . . . ?
C26 C18 C19 C20 -1.4(6) . . . . ?
C18 C19 C20 C21 0.3(6) . . . . ?
C19 C20 C21 C22 -177.8(4) . . . . ?
C19 C20 C21 C25 1.6(6) . . . . ?
C25 C21 C22 C23 -0.3(6) . . . . ?
C20 C21 C22 C23 179.1(4) . . . . ?
C21 C22 C23 C24 2.1(8) . . . . ?
C22 C23 C24 N5 -2.0(8) . . . . ?
C22 C21 C25 N5 -1.8(5) . . . . ?
C20 C21 C25 N5 178.7(3) . . . . ?
C22 C21 C25 C26 177.1(3) . . . . ?
C20 C21 C25 C26 -2.4(5) . . . . ?
C17 C18 C26 N4 0.2(5) . . . . ?
C19 C18 C26 N4 179.7(3) . . . . ?
C17 C18 C26 C25 -178.8(3) . . . . ?
C19 C18 C26 C25 0.6(5) . . . . ?
N5 C25 C26 N4 1.2(4) . . . . ?
C21 C25 C26 N4 -177.8(3) . . . . ?
N5 C25 C26 C18 -179.7(3) . . . . ?
C21 C25 C26 C18 1.3(5) . . . . ?
C2 C1 N1 C5 -2.2(5) . . . . ?
C2 C1 N1 Cu1 -175.9(3) . . . . ?
C4 C5 N1 C1 2.1(5) . . . . ?
C6 C5 N1 C1 -175.4(3) . . . . ?
C4 C5 N1 Cu1 176.2(2) . . . . ?
C6 C5 N1 Cu1 -1.3(4) . . . . ?
C9 C8 N2 C7 -172.7(3) . . . . ?
C9 C8 N2 Cu1 -7.9(4) . . . . ?
C6 C7 N2 C8 143.4(3) . . . . ?
C6 C7 N2 Cu1 -21.5(4) . . . . ?
C12 C13 N3 C9 0.3(5) . . . . ?
C14 C13 N3 C9 -179.3(3) . . . . ?
C12 C13 N3 Cu1 -164.2(3) . . . . ?
C14 C13 N3 Cu1 16.3(5) . . . . ?
C10 C9 N3 C13 1.1(5) . . . . ?
C8 C9 N3 C13 -179.1(3) . . . . ?
C10 C9 N3 Cu1 169.0(3) . . . . ?
C8 C9 N3 Cu1 -11.3(3) . . . . ?
C16 C15 N4 C26 1.4(5) . . . . ?
C16 C15 N4 Cu1 -175.7(3) . . . . ?
C18 C26 N4 C15 -1.0(5) . . . . ?
C25 C26 N4 C15 178.0(3) . . . . ?
C18 C26 N4 Cu1 176.5(2) . . . . ?
C25 C26 N4 Cu1 -4.4(3) . . . . ?
C23 C24 N5 C25 -0.1(6) . . . . ?
C23 C24 N5 Cu1 -179.7(3) . . . . ?
C21 C25 N5 C24 2.0(5) . . . . ?
C26 C25 N5 C24 -176.9(3) . . . . ?
C21 C25 N5 Cu1 -178.3(3) . . . . ?
C26 C25 N5 Cu1 2.7(3) . . . . ?
O2' O1' Cl1' O4' -79(2) . . . . ?
O2' O1' Cl1' O3' 107(2) . . . . ?
O1' O2' Cl1' O4' 112(2) . . . . ?
O1' O2' Cl1' O3' -94(2) . . . . ?
