#------------------------------------------------------------------------------
#$Date: 2024-03-04 22:18:16 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290181 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/48/7714886.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_7714886
loop_
_publ_author_name
'Monini, Valeria'
'Bonechi, Marco'
'Bazzicalupi, Carla'
'Bianchi, Antonio'
'Gentilesca, Pietro'
'Giurlani, Walter'
'Innocenti, Massimo'
'Meoli, Arianna'
'Romano, Giammarco Maria'
'Savastano, Matteo'
_publ_section_title
;
 Oxygen reduction reaction (ORR) in alkaline solution catalysed by an
 atomically precise catalyst based on a Pd(II) complex supported on
 multi-walled carbon nanotubes (MWCNTs). Electrochemical and structural
 considerations.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2487
_journal_page_last               2500
_journal_paper_doi               10.1039/d3dt03947a
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C24 H64.92 Cl2 Cu N14 O23.46'
_chemical_formula_weight         1059.62
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2023-11-21 deposited with the CCDC.	2023-12-22 downloaded from the CCDC.
;
_cell_angle_alpha                74.443(2)
_cell_angle_beta                 79.300(2)
_cell_angle_gamma                76.145(2)
_cell_formula_units_Z            2
_cell_length_a                   9.5546(3)
_cell_length_b                   12.9018(4)
_cell_length_c                   19.4955(6)
_cell_measurement_reflns_used    9858
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.49
_cell_measurement_theta_min      2.37
_cell_volume                     2228.81(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Mercury 3.10.1'
_computing_publication_material  'PARST(Nardelli, 1995)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0703
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            53414
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        66.603
_diffrn_reflns_theta_max         66.603
_diffrn_reflns_theta_min         2.372
_exptl_absorpt_coefficient_mu    2.665
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.4865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1115
_exptl_crystal_size_max          1.00
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.381
_refine_diff_density_min         -1.039
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     612
_refine_ls_number_reflns         7832
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0602
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1104P)²+3.6526P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1727
_refine_ls_wR_factor_ref         0.1798
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6959
_reflns_number_total             7832
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03947a2.cif
_cod_data_source_block           shelx_CCDC4
_cod_depositor_comments
'Adding full bibliography for 7714882--7714886.cif.'
_cod_database_code               7714886
_shelx_shelxl_version_number     2019/3
_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, -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_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
Cu Cu 0.68347(5) 0.50356(4) 0.74093(2) 0.02119(17) Uani 1 1 d . . . . .
N12 N 1.1328(3) 0.8955(2) 0.33739(15) 0.0276(6) Uani 1 1 d . . . . .
OW1 O 0.8860(3) 0.4585(2) 0.78278(14) 0.0350(6) Uani 1 1 d . . . . .
Cl1 Cl 1.25172(8) 0.56756(7) 0.58567(4) 0.0276(2) Uani 1 1 d . . . . .
N7 N 0.3529(4) 0.1140(3) 1.16452(18) 0.0368(8) Uani 1 1 d . . . . .
Cl2 Cl 0.82944(9) 1.26089(7) 0.03451(5) 0.0318(2) Uani 1 1 d . . . . .
N6 N 0.6531(3) 0.0443(2) 1.03323(14) 0.0214(6) Uani 1 1 d . . . . .
O3 O 1.3043(2) 0.8953(2) 0.43323(13) 0.0314(6) Uani 1 1 d . . . . .
N5 N 0.6779(3) 0.0970(2) 0.90968(15) 0.0233(6) Uani 1 1 d . . . . .
O4 O 1.0533(3) 0.8883(2) 0.29330(13) 0.0310(5) Uani 1 1 d . . . . .
N8 N 0.2677(3) 0.2626(3) 1.03021(19) 0.0360(7) Uani 1 1 d . . . . .
H8A H 0.241088 0.302236 0.988650 0.043 Uiso 1 1 calc R U . . .
H8B H 0.211634 0.271126 1.070372 0.043 Uiso 1 1 calc R U . . .
O1 O 0.6267(3) -0.0073(2) 1.15514(13) 0.0349(6) Uani 1 1 d . . . . .
N13 N 0.8520(3) 0.8349(2) 0.39996(16) 0.0283(6) Uani 1 1 d . . . . .
H13A H 0.765692 0.821199 0.419636 0.034 Uiso 1 1 calc R U . . .
H13B H 0.879052 0.839629 0.353731 0.034 Uiso 1 1 calc R U . . .
OW11 O 1.0293(3) 0.9678(2) 0.14645(14) 0.0359(6) Uani 1 1 d . . . . .
N4 N 0.5376(3) 0.5521(2) 0.82191(15) 0.0275(6) Uani 1 1 d . . . . .
OW3 O -0.0459(3) 0.1852(2) 1.24934(14) 0.0355(6) Uani 1 1 d . . . . .
OW5 O 1.0662(3) 0.2560(2) 0.81943(15) 0.0413(7) Uani 1 1 d . . . . .
N2 N 0.7419(3) 0.4745(2) 0.64060(14) 0.0222(6) Uani 1 1 d . . . . .
O11 O 1.2619(3) 0.5876(3) 0.65335(15) 0.0459(7) Uani 1 1 d . . . . .
O12 O 1.1097(3) 0.6135(2) 0.56565(17) 0.0420(7) Uani 1 1 d . . . . .
N10 N 0.9376(3) 0.8493(2) 0.61971(15) 0.0227(6) Uani 1 1 d . . . . .
N1 N 0.6657(3) 0.6665(2) 0.69207(14) 0.0220(6) Uani 1 1 d . . . . .
N9 N 0.4730(3) 0.1807(2) 0.97004(15) 0.0223(6) Uani 1 1 d . . . . .
N11 N 1.1251(3) 0.8683(2) 0.52656(15) 0.0227(6) Uani 1 1 d . . . . .
OW8 O -0.2548(3) 0.0647(2) 1.25744(16) 0.0438(7) Uani 1 1 d . . . . .
O14 O 1.2857(3) 0.4525(2) 0.58941(18) 0.0475(7) Uani 1 1 d . . . . .
N14 N 0.8951(3) 0.8407(2) 0.51009(15) 0.0217(6) Uani 1 1 d . . . . .
N3 N 0.6043(3) 0.3617(2) 0.76978(14) 0.0228(6) Uani 1 1 d . . . . .
O13 O 1.3558(3) 0.6207(3) 0.53340(15) 0.0425(7) Uani 1 1 d . . . . .
O2 O 0.2259(3) 0.1769(3) 1.16866(17) 0.0468(7) Uani 1 1 d . . . . .
OW4 O 1.1230(4) 0.3865(3) 0.9072(2) 0.0572(9) Uani 1 1 d . . . . .
O21 O 0.8220(4) 1.1788(3) 0.10025(17) 0.0577(9) Uani 1 1 d . . . . .
O22 O 0.6883(3) 1.2979(3) 0.01208(19) 0.0539(8) Uani 1 1 d . . . . .
O23 O 0.9232(4) 1.2129(3) -0.02060(19) 0.0625(10) Uani 1 1 d . . . . .
OW6 O 1.2914(4) 0.2205(3) 0.71756(19) 0.0617(10) Uani 1 1 d . . . . .
OW7 O 1.4190(3) 0.2452(3) 0.5645(2) 0.0614(10) Uani 1 1 d . . . . .
C20 C 0.9852(3) 0.8519(2) 0.55112(17) 0.0207(6) Uani 1 1 d . . . . .
C23 C 1.0812(3) 0.8732(3) 0.40768(17) 0.0223(7) Uani 1 1 d . . . . .
C13 C 0.5987(3) 0.1094(2) 0.97168(17) 0.0197(6) Uani 1 1 d . . . . .
C22 C 1.1804(3) 0.8795(3) 0.45436(18) 0.0235(7) Uani 1 1 d . . . . .
C11 C 0.6833(4) 0.2740(3) 0.82350(18) 0.0249(7) Uani 1 1 d . . . . .
H11A H 0.670411 0.299281 0.868377 0.030 Uiso 1 1 calc R U . . .
H11B H 0.788377 0.262018 0.805337 0.030 Uiso 1 1 calc R U . . .
C18 C 0.8044(3) 0.7046(3) 0.68427(18) 0.0230(7) Uani 1 1 d . . . . .
H18A H 0.879344 0.663657 0.653529 0.028 Uiso 1 1 calc R U . . .
H18B H 0.837117 0.686299 0.732170 0.028 Uiso 1 1 calc R U . . .
C2 C 0.7285(4) 0.5834(3) 0.58749(18) 0.0259(7) Uani 1 1 d . . . . .
H2A H 0.692666 0.578520 0.544187 0.031 Uiso 1 1 calc R U . . .
H2B H 0.824947 0.603955 0.572751 0.031 Uiso 1 1 calc R U . . .
C17 C 0.3915(4) 0.1908(3) 1.03229(19) 0.0253(7) Uani 1 1 d . . . . .
C16 C 0.4347(4) 0.1231(3) 1.10042(18) 0.0254(7) Uani 1 1 d . . . . .
C5 C 0.6138(4) 0.3242(3) 0.70247(18) 0.0250(7) Uani 1 1 d . . . . .
H5A H 0.526396 0.294789 0.703755 0.030 Uiso 1 1 calc R U . . .
H5B H 0.700185 0.264607 0.699097 0.030 Uiso 1 1 calc R U . . .
C1 C 0.6232(4) 0.6703(3) 0.62130(18) 0.0254(7) Uani 1 1 d . . . . .
H1A H 0.624789 0.743849 0.589054 0.030 Uiso 1 1 calc R U . . .
H1B H 0.523260 0.656784 0.628224 0.030 Uiso 1 1 calc R U . . .
C15 C 0.5758(4) 0.0494(3) 1.10070(17) 0.0243(7) Uani 1 1 d . . . . .
C24 C 0.9409(4) 0.8485(3) 0.43984(18) 0.0232(7) Uani 1 1 d . . . . .
C4 C 0.6248(4) 0.4190(3) 0.63739(18) 0.0253(7) Uani 1 1 d . . . . .
H4A H 0.645905 0.391364 0.593094 0.030 Uiso 1 1 calc R U . . .
H4B H 0.530940 0.472234 0.635937 0.030 Uiso 1 1 calc R U . . .
C19 C 0.7944(3) 0.8278(3) 0.65191(18) 0.0235(7) Uani 1 1 d . . . . .
H19A H 0.727392 0.853252 0.614966 0.028 Uiso 1 1 calc R U . . .
H19B H 0.755203 0.868781 0.689907 0.028 Uiso 1 1 calc R U . . .
O24 O 0.8799(5) 1.3526(3) 0.0406(3) 0.0897(14) Uani 1 1 d . . . . .
OW10 O -0.5514(5) -0.0574(3) 1.29138(19) 0.0740(11) Uani 1 1 d . U . . .
C21 C 1.2207(4) 0.8700(3) 0.57740(19) 0.0285(7) Uani 1 1 d . . . . .
H21A H 1.315444 0.882445 0.551111 0.043 Uiso 1 1 calc R U . . .
H21B H 1.176515 0.929161 0.602084 0.043 Uiso 1 1 calc R U . . .
H21C H 1.233849 0.799434 0.612768 0.043 Uiso 1 1 calc R U . . .
C10 C 0.5474(4) 0.7289(3) 0.7353(2) 0.0295(8) Uani 1 1 d . . . . .
H10A H 0.490166 0.790473 0.702873 0.035 Uiso 1 1 calc R U . . .
H10B H 0.589909 0.760026 0.765937 0.035 Uiso 1 1 calc R U . . .
C7 C 0.4472(4) 0.4666(3) 0.8534(2) 0.0323(8) Uani 1 1 d . . . . .
H7A H 0.345758 0.502250 0.867318 0.039 Uiso 1 1 calc R U . . .
H7B H 0.485473 0.416888 0.897095 0.039 Uiso 1 1 calc R U . . .
C9 C 0.4487(4) 0.6541(3) 0.7820(2) 0.0313(8) Uani 1 1 d . . . . .
H9A H 0.380598 0.692439 0.816379 0.038 Uiso 1 1 calc R U . . .
H9B H 0.390947 0.635078 0.751603 0.038 Uiso 1 1 calc R U . . .
C12 C 0.6331(4) 0.1643(3) 0.84088(18) 0.0265(7) Uani 1 1 d . . . . .
H12A H 0.525957 0.177891 0.843524 0.032 Uiso 1 1 calc R U . . .
H12B H 0.676514 0.124964 0.802396 0.032 Uiso 1 1 calc R U . . .
C6 C 0.4506(4) 0.4015(3) 0.79912(19) 0.0291(7) Uani 1 1 d . . . . .
H6A H 0.403362 0.338058 0.822203 0.035 Uiso 1 1 calc R U . . .
H6B H 0.396124 0.448243 0.759514 0.035 Uiso 1 1 calc R U . . .
C14 C 0.7955(4) -0.0304(3) 1.02904(19) 0.0279(7) Uani 1 1 d . . . . .
H14A H 0.816695 -0.070033 1.077602 0.042 Uiso 1 1 calc R U . . .
H14B H 0.793982 -0.083142 1.001297 0.042 Uiso 1 1 calc R U . . .
H14C H 0.870807 0.012059 1.005443 0.042 Uiso 1 1 calc R U . . .
C3 C 0.8879(4) 0.4064(3) 0.62644(19) 0.0282(7) Uani 1 1 d . . . . .
H3A H 0.962491 0.445347 0.628962 0.042 Uiso 1 1 calc R U . . .
H3B H 0.897460 0.336477 0.662501 0.042 Uiso 1 1 calc R U . . .
H3C H 0.900396 0.392279 0.578502 0.042 Uiso 1 1 calc R U . . .
C8 C 0.6021(5) 0.5742(3) 0.8795(2) 0.0350(8) Uani 1 1 d . . . . .
H8C H 0.659669 0.505645 0.904729 0.053 Uiso 1 1 calc R U . . .
H8D H 0.664817 0.627606 0.857934 0.053 Uiso 1 1 calc R U . . .
H8E H 0.524013 0.603751 0.913657 0.053 Uiso 1 1 calc R U . . .
OW2 O 1.0869(6) 0.5755(4) 0.7860(3) 0.040(2) Uani 0.557(12) 1 d . . P . .
OW9 O -0.4441(5) 0.0204(4) 1.3758(3) 0.1017(16) Uani 1 1 d . . . . .
OW2' O 0.9949(10) 0.6061(6) 0.8316(5) 0.055(3) Uani 0.443(12) 1 d . . P . .
H1 H 0.764(5) 0.053(4) 0.910(2) 0.036(8) Uiso 1 1 d . . . . .
H2 H 1.000(5) 0.851(3) 0.651(2) 0.036(8) Uiso 1 1 d . . . . .
OW12 O 0.5721(12) 0.9326(9) 0.5083(7) 0.045(3) Uani 0.25 1 d . . P . .
OW13 O 0.9449(15) 0.5158(13) 0.9611(9) 0.047(4) Uani 0.2 1 d . . P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
N4 Cu N2 153.52(12) . . ?
N4 Cu N1 86.57(11) . . ?
N2 Cu N1 86.79(11) . . ?
N4 Cu N3 86.59(11) . . ?
N2 Cu N3 86.94(11) . . ?
N1 Cu N3 151.11(11) . . ?
N4 Cu OW1 103.94(12) . . ?
N2 Cu OW1 102.55(11) . . ?
N1 Cu OW1 104.48(11) . . ?
N3 Cu OW1 104.41(10) . . ?
O4 N12 C23 117.5(3) . . ?
O12 Cl1 O14 110.02(18) . . ?
O12 Cl1 O11 110.61(18) . . ?
O14 Cl1 O11 110.31(19) . . ?
O12 Cl1 O13 109.23(18) . . ?
O14 Cl1 O13 109.86(19) . . ?
O11 Cl1 O13 106.75(18) . . ?
O2 N7 C16 118.1(3) . . ?
O24 Cl2 O22 108.9(2) . . ?
O24 Cl2 O21 112.9(3) . . ?
O22 Cl2 O21 108.9(2) . . ?
O24 Cl2 O23 109.5(3) . . ?
O22 Cl2 O23 107.0(2) . . ?
O21 Cl2 O23 109.3(2) . . ?
C13 N6 C15 120.9(3) . . ?
C13 N6 C14 120.5(3) . . ?
C15 N6 C14 118.6(3) . . ?
C13 N5 C12 121.4(3) . . ?
C9 N4 C7 110.2(3) . . ?
C9 N4 C8 111.5(3) . . ?
C7 N4 C8 110.2(3) . . ?
C9 N4 Cu 101.3(2) . . ?
C7 N4 Cu 108.2(2) . . ?
C8 N4 Cu 115.1(2) . . ?
C3 N2 C4 111.6(3) . . ?
C3 N2 C2 109.8(3) . . ?
C4 N2 C2 110.0(3) . . ?
C3 N2 Cu 116.7(2) . . ?
C4 N2 Cu 100.50(19) . . ?
C2 N2 Cu 107.76(19) . . ?
C20 N10 C19 121.8(3) . . ?
C10 N1 C18 110.9(3) . . ?
C10 N1 C1 111.6(3) . . ?
C18 N1 C1 112.4(3) . . ?
C10 N1 Cu 107.7(2) . . ?
C18 N1 Cu 112.42(19) . . ?
C1 N1 Cu 101.41(18) . . ?
C13 N9 C17 118.3(3) . . ?
C20 N11 C22 121.0(3) . . ?
C20 N11 C21 120.2(3) . . ?
C22 N11 C21 118.8(3) . . ?
C20 N14 C24 118.4(3) . . ?
C11 N3 C6 112.2(3) . . ?
C11 N3 C5 110.5(2) . . ?
C6 N3 C5 112.0(3) . . ?
C11 N3 Cu 113.5(2) . . ?
C6 N3 Cu 101.43(19) . . ?
C5 N3 Cu 106.91(19) . . ?
N10 C20 N14 118.4(3) . . ?
N10 C20 N11 117.3(3) . . ?
N14 C20 N11 124.3(3) . . ?
N12 C23 C24 127.5(3) . . ?
N12 C23 C22 114.0(3) . . ?
C24 C23 C22 118.5(3) . . ?
N9 C13 N5 118.3(3) . . ?
N9 C13 N6 124.9(3) . . ?
N5 C13 N6 116.7(3) . . ?
O3 C22 N11 120.2(3) . . ?
O3 C22 C23 124.1(3) . . ?
N11 C22 C23 115.7(3) . . ?
N3 C11 C12 113.9(3) . . ?
N1 C18 C19 114.4(3) . . ?
N2 C2 C1 109.6(3) . . ?
N8 C17 N9 117.9(3) . . ?
N8 C17 C16 120.4(3) . . ?
N9 C17 C16 121.6(3) . . ?
N7 C16 C17 126.7(3) . . ?
N7 C16 C15 114.4(3) . . ?
C17 C16 C15 118.7(3) . . ?
N3 C5 C4 110.2(3) . . ?
N1 C1 C2 109.7(3) . . ?
O1 C15 N6 120.2(3) . . ?
O1 C15 C16 124.4(3) . . ?
N6 C15 C16 115.4(3) . . ?
N13 C24 N14 117.9(3) . . ?
N13 C24 C23 120.3(3) . . ?
N14 C24 C23 121.8(3) . . ?
N2 C4 C5 110.2(3) . . ?
N10 C19 C18 109.8(3) . . ?
N1 C10 C9 110.1(3) . . ?
N4 C7 C6 109.7(3) . . ?
N4 C9 C10 109.8(3) . . ?
N5 C12 C11 109.5(3) . . ?
N3 C6 C7 109.9(3) . . ?
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
Cu N4 2.030(3) . ?
Cu N2 2.041(3) . ?
Cu N1 2.042(3) . ?
Cu N3 2.048(3) . ?
Cu OW1 2.131(3) . ?
N12 O4 1.282(4) . ?
N12 C23 1.345(4) . ?
Cl1 O12 1.425(3) . ?
Cl1 O14 1.426(3) . ?
Cl1 O11 1.436(3) . ?
Cl1 O13 1.440(3) . ?
N7 O2 1.290(5) . ?
N7 C16 1.337(5) . ?
Cl2 O24 1.420(4) . ?
Cl2 O22 1.427(3) . ?
Cl2 O21 1.429(3) . ?
Cl2 O23 1.440(3) . ?
N6 C13 1.377(4) . ?
N6 C15 1.393(4) . ?
N6 C14 1.470(4) . ?
O3 C22 1.226(4) . ?
N5 C13 1.329(4) . ?
N5 C12 1.465(4) . ?
N8 C17 1.316(5) . ?
O1 C15 1.226(4) . ?
N13 C24 1.322(4) . ?
N4 C9 1.490(5) . ?
N4 C7 1.494(4) . ?
N4 C8 1.495(5) . ?
N2 C3 1.482(4) . ?
N2 C4 1.484(4) . ?
N2 C2 1.498(4) . ?
N10 C20 1.324(4) . ?
N10 C19 1.453(4) . ?
N1 C10 1.487(4) . ?
N1 C18 1.489(4) . ?
N1 C1 1.494(4) . ?
N9 C13 1.326(4) . ?
N9 C17 1.335(4) . ?
N11 C20 1.379(4) . ?
N11 C22 1.390(4) . ?
N11 C21 1.475(4) . ?
N14 C20 1.335(4) . ?
N14 C24 1.342(4) . ?
N3 C11 1.482(4) . ?
N3 C6 1.494(4) . ?
N3 C5 1.497(4) . ?
C23 C24 1.440(5) . ?
C23 C22 1.459(5) . ?
C11 C12 1.536(4) . ?
C18 C19 1.532(4) . ?
C2 C1 1.520(5) . ?
C17 C16 1.451(5) . ?
C16 C15 1.452(5) . ?
C5 C4 1.516(5) . ?
C10 C9 1.514(5) . ?
C7 C6 1.510(5) . ?
OW2 OW2' 1.204(10) . ?
