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#$Date: 2025-08-20 22:19:29 +0300 (Wed, 20 Aug 2025) $
#$Revision: 301836 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/79/4307924.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_4307924
loop_
_publ_author_name
'Angelina Prokofieva'
'Alexander I. Prikhod'ko'
'Eva Anna Enyedy'
'Etelka Farkas'
'Walter Maringgele'
'Serhiy Demeshko'
'Sebastian Dechert'
'Franc Meyer'
_publ_contact_author_address
; Institut für Anorganische Chemie
  Georg August Universität Göttingen
  Tammannstraße 4
  D-37077 Göttingen
  Germany
;
_publ_contact_author_email       franc.meyer@chemie.uni-goettingen.de
_publ_contact_author_fax         49(551)393063
_publ_contact_author_name        'Prof. Dr. Franc Meyer'
_publ_contact_author_phone       49(551)393012
_publ_section_title
;
Oligonuclear Copper Complexes of a Bioinspired Pyrazolate-Bridging
Ligand: Synthesis, Structures, and Equilibria in Solution
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4298
_journal_page_last               4307
_journal_paper_doi               10.1021/ic062434m
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C25 H38 Cl1 Cu2 N12 O6, 3(Cl O4 -), 2(H2 O)'
_chemical_formula_sum            'C25 H42 Cl4 Cu2 N12 O20'
_chemical_formula_weight         1099.59
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.1999(8)
_cell_length_b                   17.0313(5)
_cell_length_c                   26.7503(9)
_cell_measurement_reflns_used    78080
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      24.89
_cell_measurement_theta_min      1.81
_cell_volume                     8291.7(5)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2002)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       ω
_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  0.1116
_diffrn_reflns_av_sigmaI/netI    0.0532
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            78080
_diffrn_reflns_theta_full        24.89
_diffrn_reflns_theta_max         24.89
_diffrn_reflns_theta_min         1.81
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.377
_exptl_absorpt_correction_T_max  0.9343
_exptl_absorpt_correction_T_min  0.7870
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-RED (Stoe & Cie, 2002)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.762
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             4496
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.828
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     627
_refine_ls_number_reflns         7173
_refine_ls_number_restraints     58
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0481
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0686P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1100
_refine_ls_wR_factor_ref         0.1211
_reflns_number_gt                4914
_reflns_number_total             7173
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic062434msi20061219_032313_1.cif
_cod_data_source_block           3
_cod_database_code               4307924
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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 0.77500(3) 0.48719(3) 0.52468(2) 0.02790(15) Uani 1 1 d . . .
Cu2 Cu 0.73506(3) 0.62055(4) 0.76132(2) 0.03288(16) Uani 1 1 d . . .
Cl1 Cl 0.79093(6) 0.56809(7) 0.88982(4) 0.0341(3) Uani 1 1 d . . .
Cl2 Cl 0.96544(6) 0.28072(8) 0.59460(5) 0.0411(3) Uani 1 1 d . . .
Cl3 Cl 1.03498(6) 0.58756(8) 0.61029(5) 0.0426(3) Uani 1 1 d D . .
Cl4 Cl 0.53322(6) 0.38177(8) 0.67143(5) 0.0454(3) Uani 1 1 d . . .
N1 N 0.78429(18) 0.5525(2) 0.59727(14) 0.0285(8) Uani 1 1 d . . .
N2 N 0.83233(18) 0.5924(2) 0.62612(14) 0.0288(9) Uani 1 1 d D . .
N3 N 0.66280(18) 0.5238(2) 0.53292(14) 0.0279(8) Uani 1 1 d . . .
N4 N 0.73198(18) 0.3874(2) 0.54452(15) 0.0315(9) Uani 1 1 d . . .
N5 N 0.63580(19) 0.3100(2) 0.54100(15) 0.0313(9) Uani 1 1 d . . .
N6 N 0.78330(18) 0.5831(2) 0.48567(14) 0.0313(9) Uani 1 1 d . . .
N7 N 0.7299(2) 0.6856(2) 0.45186(15) 0.0358(9) Uani 1 1 d . . .
N8 N 0.84094(18) 0.6576(2) 0.74455(14) 0.0294(8) Uani 1 1 d . . .
N9 N 0.72678(19) 0.7278(2) 0.78553(15) 0.0361(9) Uani 1 1 d . . .
N10 N 0.7827(2) 0.8343(2) 0.81163(15) 0.0369(9) Uani 1 1 d . . .
N11 N 0.7710(2) 0.5214(2) 0.73361(15) 0.0350(9) Uani 1 1 d . . .
N12 N 0.8667(2) 0.4526(2) 0.70909(15) 0.0365(9) Uani 1 1 d . . .
O1 O 0.87781(17) 0.4514(2) 0.51356(14) 0.0398(8) Uani 1 1 d D . .
O2 O 0.63246(18) 0.5879(2) 0.76723(15) 0.0423(9) Uani 1 1 d D . .
O3 O 0.5404(2) 0.6390(3) 0.69808(18) 0.0731(14) Uani 1 1 d D . .
O4A O 0.4880(10) 0.5624(12) 0.6182(10) 0.081(4) Uani 0.63(4) 1 d PD A 1
H4A H 0.522(4) 0.570(6) 0.638(3) 0.080 Uiso 0.63(4) 1 d PD A 1
H4B H 0.473(5) 0.519(3) 0.626(4) 0.080 Uiso 0.63(4) 1 d PD A 1
O4B O 0.4741(17) 0.569(2) 0.6030(17) 0.081(4) Uani 0.37(4) 1 d PD A 2
H4C H 0.434(4) 0.590(8) 0.601(7) 0.080 Uiso 0.37(4) 1 d PD A 2
H4D H 0.465(9) 0.524(5) 0.593(8) 0.080 Uiso 0.37(4) 1 d PD A 2
O11 O 0.7520(3) 0.5674(3) 0.84353(15) 0.0701(13) Uani 1 1 d . . .
O12 O 0.8413(2) 0.6329(2) 0.89003(19) 0.0622(12) Uani 1 1 d . . .
O13 O 0.7411(2) 0.5768(3) 0.93047(14) 0.0579(11) Uani 1 1 d . . .
O14 O 0.8300(2) 0.4956(2) 0.89536(17) 0.0556(10) Uani 1 1 d . . .
O21 O 0.9695(2) 0.3633(2) 0.58221(17) 0.0637(11) Uani 1 1 d . . .
O22 O 0.9172(2) 0.2714(3) 0.63679(17) 0.0608(11) Uani 1 1 d . . .
O23 O 0.9347(2) 0.2401(3) 0.55336(19) 0.0775(14) Uani 1 1 d . . .
O24 O 1.03669(19) 0.2553(3) 0.60629(19) 0.0730(14) Uani 1 1 d . . .
O31A O 0.9707(2) 0.5468(3) 0.5914(2) 0.0568(14) Uani 0.785(4) 1 d PD B 3
O32A O 1.0826(3) 0.5316(4) 0.6313(3) 0.111(3) Uani 0.785(4) 1 d PD B 3
O33A O 1.0665(3) 0.6274(3) 0.56948(18) 0.0568(13) Uani 0.785(4) 1 d PD B 3
O34A O 1.0081(4) 0.6413(4) 0.6469(2) 0.105(3) Uani 0.785(4) 1 d PD B 3
O31B O 1.0843(7) 0.6389(9) 0.6386(6) 0.0568(14) Uani 0.215(4) 1 d PD B 4
O32B O 1.0790(9) 0.5254(9) 0.5888(8) 0.111(3) Uani 0.215(4) 1 d PD B 4
O33B O 0.9800(8) 0.5566(9) 0.6427(6) 0.0568(13) Uani 0.215(4) 1 d PD B 4
O34B O 1.0017(10) 0.6323(11) 0.5703(6) 0.105(3) Uani 0.215(4) 1 d PD B 4
O41 O 0.4775(3) 0.3947(3) 0.6349(2) 0.0865(17) Uani 1 1 d . . .
O42 O 0.5457(3) 0.4528(3) 0.69872(18) 0.0756(13) Uani 1 1 d . . .
O43 O 0.6004(2) 0.3620(3) 0.64620(16) 0.0608(11) Uani 1 1 d . . .
O44 O 0.5123(2) 0.3201(2) 0.70397(17) 0.0617(11) Uani 1 1 d . . .
C1 C 0.7249(2) 0.6414(3) 0.64497(17) 0.0300(10) Uani 1 1 d . . .
H1 H 0.6873 0.6714 0.6587 0.080 Uiso 1 1 calc R . .
C2 C 0.7183(2) 0.5820(3) 0.60917(17) 0.0284(10) Uani 1 1 d . . .
C3 C 0.7996(2) 0.6460(3) 0.65564(17) 0.0281(10) Uani 1 1 d . . .
C4 C 0.6523(2) 0.5434(3) 0.58711(17) 0.0310(10) Uani 1 1 d . . .
H4E H 0.6103 0.5781 0.5906 0.080 Uiso 1 1 calc R . .
H4F H 0.6418 0.4956 0.6055 0.080 Uiso 1 1 calc R . .
C5 C 0.6179(2) 0.4541(3) 0.52020(18) 0.0323(10) Uani 1 1 d . . .
H5A H 0.6083 0.4526 0.4846 0.080 Uiso 1 1 calc R . .
H5B H 0.5713 0.4559 0.5377 0.080 Uiso 1 1 calc R . .
C6 C 0.6604(2) 0.3838(3) 0.53566(17) 0.0299(10) Uani 1 1 d . . .
C7 C 0.7537(2) 0.3116(3) 0.55666(18) 0.0332(11) Uani 1 1 d . . .
H7 H 0.8012 0.2964 0.5650 0.080 Uiso 1 1 calc R . .
C8 C 0.6950(2) 0.2640(3) 0.55446(18) 0.0346(11) Uani 1 1 d . . .
H8 H 0.6944 0.2103 0.5608 0.080 Uiso 1 1 calc R . .
C9 C 0.5597(3) 0.2826(3) 0.5349(2) 0.0490(14) Uani 1 1 d . . .
H9A H 0.5318 0.2957 0.5641 0.080 Uiso 1 1 calc R . .
H9B H 0.5595 0.2267 0.5302 0.080 Uiso 1 1 calc R . .
H9C H 0.5382 0.3075 0.5062 0.080 Uiso 1 1 calc R . .
C10 C 0.6490(2) 0.5918(3) 0.50000(19) 0.0341(11) Uani 1 1 d . . .
H10A H 0.6251 0.6333 0.5188 0.080 Uiso 1 1 calc R . .
H10B H 0.6168 0.5765 0.4728 0.080 Uiso 1 1 calc R . .
C11 C 0.7205(2) 0.6210(3) 0.47937(17) 0.0296(10) Uani 1 1 d . . .
C12 C 0.8357(3) 0.6261(3) 0.46024(18) 0.0352(11) Uani 1 1 d . . .
H12 H 0.8853 0.6135 0.4578 0.080 Uiso 1 1 calc R . .
C13 C 0.8032(3) 0.6896(3) 0.43939(19) 0.0387(12) Uani 1 1 d . . .
H13 H 0.8259 0.7284 0.4204 0.080 Uiso 1 1 calc R . .
C14 C 0.6721(3) 0.7417(3) 0.4382(2) 0.0437(12) Uani 1 1 d . . .
H14A H 0.6352 0.7154 0.4187 0.080 Uiso 1 1 calc R . .
H14B H 0.6930 0.7836 0.4188 0.080 Uiso 1 1 calc R . .
H14C H 0.6502 0.7627 0.4679 0.080 Uiso 1 1 calc R . .
C15 C 0.8407(2) 0.6933(3) 0.69316(17) 0.0316(10) Uani 1 1 d . . .
H15A H 0.8191 0.7452 0.6950 0.080 Uiso 1 1 calc R . .
H15B H 0.8911 0.6993 0.6819 0.080 Uiso 1 1 calc R . .
C16 C 0.8613(2) 0.7200(3) 0.78096(19) 0.0359(11) Uani 1 1 d . . .
H16A H 0.8973 0.7554 0.7665 0.080 Uiso 1 1 calc R . .
H16B H 0.8817 0.6971 0.8111 0.080 Uiso 1 1 calc R . .
C17 C 0.7912(2) 0.7632(3) 0.79255(18) 0.0325(10) Uani 1 1 d . . .
C18 C 0.6735(3) 0.7808(3) 0.80211(19) 0.0405(12) Uani 1 1 d . . .
H18 H 0.6230 0.7726 0.8021 0.080 Uiso 1 1 calc R . .
C19 C 0.7081(3) 0.8460(3) 0.81815(18) 0.0413(12) Uani 1 1 d . . .
H19 H 0.6859 0.8907 0.8312 0.080 Uiso 1 1 calc R . .
C20 C 0.8421(3) 0.8905(3) 0.8231(2) 0.0466(13) Uani 1 1 d . . .
H20A H 0.8781 0.8654 0.8439 0.080 Uiso 1 1 calc R . .
H20B H 0.8220 0.9350 0.8403 0.080 Uiso 1 1 calc R . .
H20C H 0.8647 0.9075 0.7926 0.080 Uiso 1 1 calc R . .
C21 C 0.8889(2) 0.5865(3) 0.74797(19) 0.0344(11) Uani 1 1 d . . .
H21A H 0.9318 0.5926 0.7268 0.080 Uiso 1 1 calc R . .
H21B H 0.9052 0.5787 0.7821 0.080 Uiso 1 1 calc R . .
C22 C 0.8440(2) 0.5186(3) 0.73102(18) 0.0350(11) Uani 1 1 d . . .
C23 C 0.7465(3) 0.4530(3) 0.71106(19) 0.0403(12) Uani 1 1 d . . .
H23 H 0.6976 0.4389 0.7067 0.080 Uiso 1 1 calc R . .
C24 C 0.8047(3) 0.4103(3) 0.69647(19) 0.0412(12) Uani 1 1 d . . .
H24 H 0.8035 0.3615 0.6809 0.080 Uiso 1 1 calc R . .
C25 C 0.9434(3) 0.4290(4) 0.6998(2) 0.0533(15) Uani 1 1 d . . .
H25A H 0.9536 0.4324 0.6646 0.080 Uiso 1 1 calc R . .
H25B H 0.9506 0.3760 0.7109 0.080 Uiso 1 1 calc R . .
H25C H 0.9759 0.4633 0.7177 0.080 Uiso 1 1 calc R . .
H1A H 0.911(2) 0.436(4) 0.5314(14) 0.09(3) Uiso 1 1 d D . .
H1B H 0.887(2) 0.433(3) 0.4863(8) 0.024(13) Uiso 1 1 d D . .
H2 H 0.8822(8) 0.583(3) 0.624(2) 0.054(16) Uiso 1 1 d D . .
H2A H 0.603(3) 0.602(4) 0.7454(14) 0.08(2) Uiso 1 1 d D . .
H2B H 0.621(3) 0.615(3) 0.7910(13) 0.06(2) Uiso 1 1 d D . .
H3A H 0.536(4) 0.668(3) 0.6736(14) 0.080 Uiso 1 1 d D . .
H3B H 0.547(4) 0.5955(16) 0.686(2) 0.080 Uiso 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
N6 Cu1 N4 155.76(15) . . ?
N6 Cu1 O1 95.99(15) . . ?
N4 Cu1 O1 98.70(15) . . ?
N6 Cu1 N3 83.41(14) . . ?
N4 Cu1 N3 80.94(14) . . ?
O1 Cu1 N3 177.09(15) . . ?
N6 Cu1 N1 92.41(15) . . ?
N4 Cu1 N1 103.15(15) . . ?
O1 Cu1 N1 102.14(14) . . ?
N3 Cu1 N1 80.73(13) . . ?
N6 Cu1 O13 81.39(15) . 2_664 ?
N4 Cu1 O13 82.02(15) . 2_664 ?
O1 Cu1 O13 80.94(14) . 2_664 ?
N3 Cu1 O13 96.15(13) . 2_664 ?
N1 Cu1 O13 173.37(13) . 2_664 ?
N9 Cu2 O2 99.57(16) . . ?
N9 Cu2 N11 164.37(15) . . ?
O2 Cu2 N11 96.00(16) . . ?
N9 Cu2 N8 81.87(15) . . ?
O2 Cu2 N8 172.02(16) . . ?
N11 Cu2 N8 82.52(15) . . ?
N9 Cu2 O11 93.39(17) . . ?
O2 Cu2 O11 86.63(16) . . ?
N11 Cu2 O11 88.78(17) . . ?
N8 Cu2 O11 101.14(15) . . ?
O13 Cl1 O11 110.4(3) . . ?
O13 Cl1 O14 109.1(2) . . ?
O11 Cl1 O14 109.2(3) . . ?
O13 Cl1 O12 108.9(3) . . ?
O11 Cl1 O12 109.1(3) . . ?
O14 Cl1 O12 110.2(2) . . ?
O24 Cl2 O23 112.8(3) . . ?
O24 Cl2 O22 110.8(3) . . ?
O23 Cl2 O22 108.4(3) . . ?
O24 Cl2 O21 107.7(3) . . ?
O23 Cl2 O21 108.5(3) . . ?
O22 Cl2 O21 108.5(3) . . ?
O32A Cl3 O33A 112.7(4) . . ?
O32A Cl3 O33B 86.5(7) . . ?
O33A Cl3 O33B 159.5(7) . . ?
O32A Cl3 O34A 111.9(5) . . ?
O33A Cl3 O34A 111.3(4) . . ?
O33B Cl3 O34A 65.1(7) . . ?
O32A Cl3 O34B 155.7(8) . . ?
O33A Cl3 O34B 48.9(7) . . ?
O33B Cl3 O34B 110.5(8) . . ?
O34A Cl3 O34B 91.4(8) . . ?
O32A Cl3 O32B 47.2(8) . . ?
O33A Cl3 O32B 79.6(8) . . ?
O33B Cl3 O32B 111.1(8) . . ?
O34A Cl3 O32B 158.7(9) . . ?
O34B Cl3 O32B 109.0(8) . . ?
O32A Cl3 O31A 108.2(4) . . ?
O33A Cl3 O31A 106.8(3) . . ?
O33B Cl3 O31A 57.9(7) . . ?
O34A Cl3 O31A 105.6(3) . . ?
O34B Cl3 O31A 69.9(8) . . ?
O32B Cl3 O31A 87.6(8) . . ?
O32A Cl3 O31B 79.7(7) . . ?
O33A Cl3 O31B 82.2(7) . . ?
O33B Cl3 O31B 109.7(7) . . ?
O34A Cl3 O31B 58.2(6) . . ?
O34B Cl3 O31B 108.9(8) . . ?
O32B Cl3 O31B 107.6(8) . . ?
O31A Cl3 O31B 163.7(6) . . ?
O44 Cl4 O41 110.1(3) . . ?
O44 Cl4 O42 110.8(3) . . ?
O41 Cl4 O42 109.4(3) . . ?
O44 Cl4 O43 110.1(3) . . ?
O41 Cl4 O43 108.7(3) . . ?
O42 Cl4 O43 107.7(3) . . ?
C2 N1 N2 104.8(4) . . ?
C2 N1 Cu1 108.9(3) . . ?
N2 N1 Cu1 142.5(3) . . ?
C3 N2 N1 113.0(3) . . ?
C10 N3 C5 113.5(4) . . ?
C10 N3 C4 112.3(4) . . ?
C5 N3 C4 109.3(3) . . ?
C10 N3 Cu1 109.1(2) . . ?
C5 N3 Cu1 105.6(3) . . ?
C4 N3 Cu1 106.6(2) . . ?
C6 N4 C7 106.2(4) . . ?
C6 N4 Cu1 112.8(3) . . ?
C7 N4 Cu1 139.6(3) . . ?
C6 N5 C8 107.4(4) . . ?
C6 N5 C9 126.8(4) . . ?
C8 N5 C9 125.8(4) . . ?
C11 N6 C12 106.0(4) . . ?
C11 N6 Cu1 114.2(3) . . ?
C12 N6 Cu1 139.7(3) . . ?
C11 N7 C13 107.3(4) . . ?
C11 N7 C14 125.7(4) . . ?
C13 N7 C14 127.0(4) . . ?
C16 N8 C21 113.2(3) . . ?
C16 N8 C15 108.0(4) . . ?
C21 N8 C15 112.6(4) . . ?
C16 N8 Cu2 107.8(3) . . ?
C21 N8 Cu2 106.4(3) . . ?
C15 N8 Cu2 108.5(2) . . ?
C17 N9 C18 105.9(4) . . ?
C17 N9 Cu2 113.8(3) . . ?
C18 N9 Cu2 140.1(3) . . ?
C17 N10 C19 107.1(4) . . ?
C17 N10 C20 126.1(4) . . ?
C19 N10 C20 126.8(4) . . ?
C22 N11 C23 105.5(4) . . ?
C22 N11 Cu2 112.6(3) . . ?
C23 N11 Cu2 141.6(3) . . ?
C22 N12 C24 107.1(4) . . ?
C22 N12 C25 126.7(4) . . ?
C24 N12 C25 126.2(4) . . ?
Cl1 O11 Cu2 149.0(3) . . ?
C3 C1 C2 105.4(4) . . ?
N1 C2 C1 110.9(4) . . ?
N1 C2 C4 117.6(4) . . ?
C1 C2 C4 131.2(4) . . ?
N2 C3 C1 105.9(4) . . ?
N2 C3 C15 122.7(4) . . ?
C1 C3 C15 131.3(4) . . ?
C2 C4 N3 112.2(3) . . ?
N3 C5 C6 107.1(3) . . ?
N4 C6 N5 110.6(4) . . ?
N4 C6 C5 121.7(4) . . ?
N5 C6 C5 127.7(4) . . ?
C8 C7 N4 109.0(4) . . ?
C7 C8 N5 106.8(4) . . ?
N3 C10 C11 109.4(3) . . ?
N6 C11 N7 111.2(4) . . ?
N6 C11 C10 122.8(4) . . ?
N7 C11 C10 125.9(4) . . ?
C13 C12 N6 108.9(4) . . ?
C12 C13 N7 106.5(4) . . ?
C3 C15 N8 113.5(4) . . ?
N8 C16 C17 105.9(3) . . ?
N10 C17 N9 111.5(4) . . ?
N10 C17 C16 128.7(4) . . ?
N9 C17 C16 119.8(4) . . ?
C19 C18 N9 108.0(4) . . ?
C18 C19 N10 107.5(4) . . ?
C22 C21 N8 106.8(3) . . ?
N11 C22 N12 111.3(4) . . ?
N11 C22 C21 120.3(4) . . ?
N12 C22 C21 128.2(4) . . ?
C24 C23 N11 109.2(4) . . ?
C23 C24 N12 106.9(5) . . ?
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 N6 1.945(4) . ?
Cu1 N4 1.946(4) . ?
Cu1 O1 1.990(3) . ?
Cu1 N3 2.146(3) . ?
Cu1 N1 2.244(4) . ?
Cu1 O13 2.761(4) 2_664 ?
Cu2 N9 1.945(4) . ?
Cu2 O2 1.955(3) . ?
Cu2 N11 1.957(4) . ?
Cu2 N8 2.076(3) . ?
Cu2 O11 2.398(4) . ?
Cu1 Cu2 6.7645(8) . ?
Cu1 Cu2 7.2823(8) 2_664 ?
Cl1 O13 1.423(4) . ?
Cl1 O11 1.427(4) . ?
Cl1 O14 1.433(4) . ?
Cl1 O12 1.434(4) . ?
Cl2 O24 1.403(4) . ?
Cl2 O23 1.417(4) . ?
Cl2 O22 1.439(4) . ?
Cl2 O21 1.447(4) . ?
Cl3 O32A 1.405(5) . ?
Cl3 O33A 1.408(4) . ?
Cl3 O33B 1.426(12) . ?
Cl3 O34A 1.426(5) . ?
Cl3 O34B 1.446(13) . ?
Cl3 O32B 1.447(13) . ?
Cl3 O31A 1.451(4) . ?
Cl3 O31B 1.464(12) . ?
Cl4 O44 1.416(4) . ?
Cl4 O41 1.424(5) . ?
Cl4 O42 1.432(5) . ?
Cl4 O43 1.437(4) . ?
N1 C2 1.340(5) . ?
N1 N2 1.350(5) . ?
N2 C3 1.346(6) . ?
N3 C10 1.477(6) . ?
N3 C5 1.480(6) . ?
N3 C4 1.500(6) . ?
N4 C6 1.325(5) . ?
N4 C7 1.388(6) . ?
N5 C6 1.343(6) . ?
N5 C8 1.380(6) . ?
N5 C9 1.470(6) . ?
N6 C11 1.322(6) . ?
N6 C12 1.382(6) . ?
N7 C11 1.335(6) . ?
N7 C13 1.378(6) . ?
N7 C14 1.467(6) . ?
N8 C16 1.489(6) . ?
N8 C21 1.495(6) . ?
N8 C15 1.503(6) . ?
N9 C17 1.330(6) . ?
N9 C18 1.397(6) . ?
N10 C17 1.323(6) . ?
N10 C19 1.384(6) . ?
N10 C20 1.475(6) . ?
N11 C22 1.331(6) . ?
N11 C23 1.385(7) . ?
N12 C22 1.335(6) . ?
N12 C24 1.380(7) . ?
N12 C25 1.473(6) . ?
C1 C3 1.391(6) . ?
C1 C2 1.398(7) . ?
C2 C4 1.491(6) . ?
C3 C15 1.488(6) . ?
C5 C6 1.484(7) . ?
C7 C8 1.343(7) . ?
C10 C11 1.498(6) . ?
C12 C13 1.353(7) . ?
C16 C17 1.505(6) . ?
C18 C19 1.347(8) . ?
C21 C22 1.487(7) . ?
C23 C24 1.343(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
N2 H2 O33B 0.92(1) 1.90(3) 2.791(16) 161(5) .
N2 H2 O31A 0.92(1) 1.94(3) 2.795(6) 154(5) .
O1 H1A O21 0.81(4) 2.13(3) 2.899(6) 159(7) .
O1 H1B O33A 0.81(3) 2.003(18) 2.786(6) 163(4) 5_766
O1 H1B O32B 0.81(3) 2.22(4) 2.88(2) 139(4) 5_766
O2 H2A O3 0.82(3) 1.82(5) 2.643(6) 176(7) .
O2 H2B O31B 0.81(3) 2.04(3) 2.805(17) 157(6) 6_557
O3 H3A O22 0.82(4) 2.20(4) 2.892(6) 143(6) 8_765
O3 H3B O4A 0.82(3) 2.17(6) 2.68(3) 120(6) .
O3 H3B O4B 0.82(3) 2.62(7) 3.06(4) 115(5) .
O3 H3B O42 0.82(3) 2.46(3) 3.172(7) 146(6) .
O4A H4A O3 0.82(1) 2.02(8) 2.68(3) 137(11) .
O4A H4B O41 0.82(1) 2.12(5) 2.90(2) 156(11) .
O4B H4C O12 0.82(1) 1.85(5) 2.66(3) 168(20) 6_557
O4B H4C O14 0.82(1) 2.48(15) 2.90(3) 113(12) 6_557
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168336989
