# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_NEW
_database_code_depnum_ccdc_archive 'CCDC 2143125'
loop_
_audit_author_name
_audit_author_address
'Mariappan Murali'
;National College (Autonomous)
India
;
_audit_update_record             
;
2022-01-19 deposited with the CCDC.	2026-03-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2012
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H23 Cl2 Cu N5 O8'
_chemical_formula_weight         667.93

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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'

_cell_length_a                   16.2038(10)
_cell_length_b                   11.7856(8)
_cell_length_c                   15.4244(10)
_cell_angle_alpha                90
_cell_angle_beta                 108.735(2)
_cell_angle_gamma                90
_cell_volume                     2789.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5632
_cell_measurement_theta_min      2.7
_cell_measurement_theta_max      25.2

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_F_000             1364
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    1.033
_shelx_estimated_absorpt_T_min   0.714
_shelx_estimated_absorpt_T_max   0.812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.673
_exptl_absorpt_correction_T_max  0.792
_exptl_absorpt_process_details   'SADABS (Bruker, 1999)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed tube'
_diffrn_measurement_device_type  'Bruker axs kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19061
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.179
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             4879
_reflns_number_gt                4069
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_structure_solution    'SIR92 (Altornare et al., 1993)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'


_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0434P)²+3.4215P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4879
_refine_ls_number_parameters     463
_refine_ls_number_restraints     398
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0397
_refine_ls_wR_factor_ref         0.1087
_refine_ls_wR_factor_gt          0.0994
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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_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_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) . . . . ?

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

_refine_diff_density_max         0.399
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.056

_shelxl_version_number           2012-9

