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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/4/30/79/4307925.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_4307925
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         'C27 H40 Cu2 N12 O2 2+, 2(Cl O4 -), C2 H3 N'
_chemical_formula_sum            'C29 H43 Cl2 Cu2 N13 O10'
_chemical_formula_weight         931.74
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_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                 112.350(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.1991(9)
_cell_length_b                   16.9395(6)
_cell_length_c                   13.6063(8)
_cell_measurement_reflns_used    29113
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      24.81
_cell_measurement_theta_min      1.71
_cell_volume                     3879.5(3)
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0651
_diffrn_reflns_av_sigmaI/netI    0.0410
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            29113
_diffrn_reflns_theta_full        24.81
_diffrn_reflns_theta_max         24.81
_diffrn_reflns_theta_min         1.71
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.305
_exptl_absorpt_correction_T_max  0.7515
_exptl_absorpt_correction_T_min  0.5886
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-RED (Stoe & Cie, 2002)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.001(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     553
_refine_ls_number_reflns         6527
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0287
_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)+(0.0450P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0674
_refine_ls_wR_factor_ref         0.0682
_reflns_number_gt                6123
_reflns_number_total             6527
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic062434msi20061219_032313_2.cif
_cod_data_source_block           1a
_cod_database_code               4307925
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.592941(19) 0.72753(2) 0.64300(3) 0.02373(9) Uani 1 1 d . . .
Cu2 Cu 0.57650(2) 0.68112(2) 0.32157(3) 0.02498(9) Uani 1 1 d . B .
Cl1 Cl 0.24199(4) 0.40780(4) 0.10416(6) 0.02586(16) Uani 1 1 d . . .
Cl2 Cl 0.90280(5) 0.49695(5) 0.59344(7) 0.0390(2) Uani 1 1 d . . .
N1 N 0.59701(14) 0.78939(15) 0.51743(19) 0.0226(5) Uani 1 1 d . . .
N2 N 0.59712(14) 0.77474(15) 0.4188(2) 0.0222(5) Uani 1 1 d . . .
N3 N 0.63700(14) 0.83673(15) 0.7204(2) 0.0243(5) Uani 1 1 d . . .
N4 N 0.70727(17) 0.69189(17) 0.7385(2) 0.0344(6) Uani 1 1 d . . .
N5 N 0.82667(16) 0.72718(18) 0.8499(2) 0.0350(7) Uani 1 1 d . . .
N6 N 0.51225(15) 0.74552(17) 0.7088(2) 0.0293(6) Uani 1 1 d . . .
N7 N 0.47002(14) 0.82016(16) 0.8087(2) 0.0286(6) Uani 1 1 d . . .
N8 N 0.56275(14) 0.77274(15) 0.2108(2) 0.0248(5) Uani 1 1 d . . .
N9 N 0.66337(15) 0.64851(15) 0.2643(2) 0.0272(6) Uani 1 1 d . . .
N10 N 0.70022(16) 0.65525(16) 0.1284(2) 0.0311(6) Uani 1 1 d . . .
N11 N 0.46319(15) 0.65709(18) 0.2093(2) 0.0294(6) Uani 1 1 d . . .
N12 N 0.35536(15) 0.70843(19) 0.0873(2) 0.0359(7) Uani 1 1 d . . .
N13 N 0.4706(5) 0.3759(4) 0.4479(4) 0.148(4) Uani 1 1 d . . .
O1 O 0.54832(13) 0.63101(13) 0.57209(19) 0.0291(5) Uani 1 1 d . . .
O2 O 0.57883(17) 0.59807(15) 0.4197(2) 0.0441(6) Uani 1 1 d D . .
O11 O 0.26538(17) 0.48320(15) 0.1536(3) 0.0580(8) Uani 1 1 d . . .
O12 O 0.27924(16) 0.3939(2) 0.0302(2) 0.0597(8) Uani 1 1 d . . .
O13 O 0.26436(14) 0.34644(15) 0.1827(2) 0.0389(6) Uani 1 1 d . . .
O14 O 0.15676(12) 0.40745(14) 0.04803(18) 0.0340(5) Uani 1 1 d . . .
O21 O 0.89358(18) 0.41366(17) 0.5962(2) 0.0539(7) Uani 1 1 d . A .
O22A O 0.9675(4) 0.5145(3) 0.6879(5) 0.069(3) Uani 0.563(12) 1 d P A 1
O23A O 0.8349(5) 0.5349(6) 0.5772(14) 0.136(7) Uani 0.563(12) 1 d P A 1
O24A O 0.9311(5) 0.5081(5) 0.5114(6) 0.095(3) Uani 0.563(12) 1 d P A 1
O22B O 0.8871(9) 0.5329(5) 0.6771(9) 0.090(6) Uani 0.437(12) 1 d P A 2
O23B O 0.9755(5) 0.5279(4) 0.5927(11) 0.077(5) Uani 0.437(12) 1 d P A 2
O24B O 0.8503(8) 0.5315(8) 0.4950(10) 0.117(5) Uani 0.437(12) 1 d P A 2
C1 C 0.61585(17) 0.90445(18) 0.4484(2) 0.0264(6) Uani 1 1 d . . .
H1A H 0.6240 0.9578 0.4396 0.080 Uiso 1 1 calc R . .
C2 C 0.60834(16) 0.86781(18) 0.5354(2) 0.0249(6) Uani 1 1 d . . .
C3 C 0.60847(16) 0.84356(19) 0.3779(2) 0.0243(6) Uani 1 1 d . . .
C4 C 0.60614(17) 0.89795(18) 0.6368(3) 0.0264(7) Uani 1 1 d . . .
H4A H 0.6383 0.9453 0.6583 0.080 Uiso 1 1 calc R . .
H4B H 0.5520 0.9114 0.6270 0.080 Uiso 1 1 calc R . .
C5 C 0.72622(17) 0.83577(19) 0.7649(3) 0.0289(7) Uani 1 1 d . . .
H5A H 0.7459 0.8585 0.7142 0.080 Uiso 1 1 calc R . .
H5B H 0.7468 0.8665 0.8299 0.080 Uiso 1 1 calc R . .
C6 C 0.75243(19) 0.7517(2) 0.7870(3) 0.0298(7) Uani 1 1 d . . .
C7 C 0.7540(2) 0.6251(2) 0.7707(3) 0.0502(11) Uani 1 1 d . . .
H7 H 0.7376 0.5738 0.7488 0.080 Uiso 1 1 calc R . .
C8 C 0.8270(2) 0.6462(3) 0.8389(3) 0.0483(10) Uani 1 1 d . . .
H8 H 0.8697 0.6126 0.8722 0.080 Uiso 1 1 calc R . .
C9 C 0.8931(2) 0.7757(3) 0.9164(3) 0.0433(9) Uani 1 1 d . . .
H9A H 0.9166 0.8015 0.8728 0.080 Uiso 1 1 calc R . .
H9B H 0.9320 0.7428 0.9676 0.080 Uiso 1 1 calc R . .
H9C H 0.8744 0.8145 0.9527 0.080 Uiso 1 1 calc R . .
C10 C 0.60697(17) 0.8485(2) 0.8061(3) 0.0279(7) Uani 1 1 d . . .
H10A H 0.5998 0.9044 0.8156 0.080 Uiso 1 1 calc R . .
H10B H 0.6445 0.8275 0.8726 0.080 Uiso 1 1 calc R . .
C11 C 0.52937(17) 0.80634(18) 0.7749(2) 0.0262(6) Uani 1 1 d . . .
C12 C 0.43821(19) 0.7198(2) 0.7002(3) 0.0322(7) Uani 1 1 d . . .
H12 H 0.4106 0.6777 0.6587 0.080 Uiso 1 1 calc R . .
C13 C 0.41231(19) 0.7652(2) 0.7611(3) 0.0307(7) Uani 1 1 d . . .
H13 H 0.3641 0.7602 0.7695 0.080 Uiso 1 1 calc R . .
C14 C 0.46606(19) 0.8847(2) 0.8766(3) 0.0335(7) Uani 1 1 d . . .
H14A H 0.5155 0.8883 0.9366 0.080 Uiso 1 1 calc R . .
H14B H 0.4237 0.8752 0.9008 0.080 Uiso 1 1 calc R . .
H14C H 0.4563 0.9332 0.8373 0.080 Uiso 1 1 calc R . .
C15 C 0.61348(18) 0.84063(18) 0.2702(2) 0.0261(6) Uani 1 1 d . . .
H15A H 0.6681 0.8328 0.2774 0.080 Uiso 1 1 calc R . .
H15B H 0.5943 0.8897 0.2324 0.080 Uiso 1 1 calc R . .
C16 C 0.5874(2) 0.74354(18) 0.1259(3) 0.0279(7) Uani 1 1 d . . .
H16A H 0.6072 0.7869 0.0964 0.080 Uiso 1 1 calc R . .
H16B H 0.5423 0.7202 0.0693 0.080 Uiso 1 1 calc R . .
C17 C 0.65104(17) 0.68311(18) 0.1723(3) 0.0253(6) Uani 1 1 d . . .
C18 C 0.72559(19) 0.5962(2) 0.2809(3) 0.0320(7) Uani 1 1 d . . .
H18 H 0.7483 0.5641 0.3403 0.080 Uiso 1 1 calc R . .
C19 C 0.7480(2) 0.5994(2) 0.1973(3) 0.0342(8) Uani 1 1 d . . .
H19 H 0.7877 0.5697 0.1878 0.080 Uiso 1 1 calc R . .
C20 C 0.7030(2) 0.6779(2) 0.0262(3) 0.0409(8) Uani 1 1 d . . .
H20A H 0.6502 0.6773 -0.0275 0.080 Uiso 1 1 calc R . .
H20B H 0.7357 0.6413 0.0073 0.080 Uiso 1 1 calc R . .
H20C H 0.7248 0.7301 0.0315 0.080 Uiso 1 1 calc R . .
C21 C 0.47760(17) 0.79526(19) 0.1677(3) 0.0278(7) Uani 1 1 d . . .
H21A H 0.4663 0.8303 0.2166 0.080 Uiso 1 1 calc R . .
H21B H 0.4639 0.8221 0.1001 0.080 Uiso 1 1 calc R . .
C22 C 0.43168(18) 0.7210(2) 0.1540(3) 0.0293(7) Uani 1 1 d . . .
C23 C 0.40416(19) 0.6004(2) 0.1765(3) 0.0330(7) Uani 1 1 d . . .
H23 H 0.4091 0.5489 0.2019 0.080 Uiso 1 1 calc R . .
C24 C 0.33819(19) 0.6314(2) 0.1019(3) 0.0373(8) Uani 1 1 d . . .
H24 H 0.2902 0.6055 0.0669 0.080 Uiso 1 1 calc R . .
C25 C 0.3020(2) 0.7659(3) 0.0135(4) 0.0542(11) Uani 1 1 d . . .
H25A H 0.3245 0.8178 0.0302 0.080 Uiso 1 1 calc R . .
H25B H 0.2513 0.7648 0.0201 0.080 Uiso 1 1 calc R . .
H25C H 0.2953 0.7525 -0.0580 0.080 Uiso 1 1 calc R . .
C26 C 0.5476(3) 0.5647(2) 0.6362(3) 0.0465(9) Uani 1 1 d . . .
H26A H 0.5490 0.5827 0.7038 0.080 Uiso 1 1 calc R . .
H26B H 0.5932 0.5322 0.6466 0.080 Uiso 1 1 calc R . .
H26C H 0.5001 0.5346 0.6014 0.080 Uiso 1 1 calc R . .
C27A C 0.6354(14) 0.5393(11) 0.4434(17) 0.082(6) Uani 0.73(4) 1 d PD B 3
H27A H 0.6241 0.4997 0.4862 0.080 Uiso 0.73(4) 1 calc PR B 3
H27B H 0.6869 0.5615 0.4818 0.080 Uiso 0.73(4) 1 calc PR B 3
H27C H 0.6344 0.5159 0.3787 0.080 Uiso 0.73(4) 1 calc PR B 3
C27B C 0.609(2) 0.5224(10) 0.421(4) 0.068(10) Uani 0.27(4) 1 d PD B 4
H27D H 0.6391 0.5211 0.3761 0.080 Uiso 0.27(4) 1 calc PR B 4
H27E H 0.5657 0.4855 0.3942 0.080 Uiso 0.27(4) 1 calc PR B 4
H27F H 0.6425 0.5084 0.4919 0.080 Uiso 0.27(4) 1 calc PR B 4
C28 C 0.4294(4) 0.4269(3) 0.4281(4) 0.0783(17) Uani 1 1 d . . .
C29 C 0.3770(4) 0.4931(3) 0.4066(5) 0.0819(17) Uani 1 1 d . . .
H29A H 0.3381 0.4895 0.3354 0.080 Uiso 1 1 calc R . .
H29B H 0.4069 0.5410 0.4142 0.080 Uiso 1 1 calc R . .
H29C H 0.3507 0.4934 0.4558 0.080 Uiso 1 1 calc R . .
H1 H 0.560(3) 0.623(3) 0.514(4) 0.056(13) Uiso 1 1 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
O1 Cu1 N6 96.44(11) . . ?
O1 Cu1 N1 99.26(10) . . ?
N6 Cu1 N1 124.24(11) . . ?
O1 Cu1 N4 101.46(10) . . ?
N6 Cu1 N4 119.47(12) . . ?
N1 Cu1 N4 109.13(11) . . ?
O1 Cu1 N3 177.30(10) . . ?
N6 Cu1 N3 81.35(10) . . ?
N1 Cu1 N3 80.81(10) . . ?
N4 Cu1 N3 81.03(10) . . ?
O2 Cu2 N2 99.81(11) . . ?
O2 Cu2 N9 104.19(11) . . ?
N2 Cu2 N9 118.51(10) . . ?
O2 Cu2 N11 96.88(12) . . ?
N2 Cu2 N11 121.44(11) . . ?
N9 Cu2 N11 110.70(11) . . ?
O2 Cu2 N8 174.80(11) . . ?
N2 Cu2 N8 80.31(10) . . ?
N9 Cu2 N8 80.14(10) . . ?
N11 Cu2 N8 78.76(10) . . ?
O11 Cl1 O12 110.0(2) . . ?
O11 Cl1 O13 110.33(17) . . ?
O12 Cl1 O13 109.20(17) . . ?
O11 Cl1 O14 108.65(16) . . ?
O12 Cl1 O14 109.15(16) . . ?
O13 Cl1 O14 109.53(14) . . ?
O23A Cl2 O22A 116.8(8) . . ?
O23A Cl2 O24A 113.5(7) . . ?
O22A Cl2 O24A 105.3(5) . . ?
O23A Cl2 O22B 57.8(8) . . ?
O22A Cl2 O22B 61.8(7) . . ?
O24A Cl2 O22B 145.9(5) . . ?
O23A Cl2 O21 111.8(4) . . ?
O22A Cl2 O21 104.6(3) . . ?
O24A Cl2 O21 103.6(4) . . ?
O22B Cl2 O21 110.1(3) . . ?
O23A Cl2 O23B 128.7(5) . . ?
O22A Cl2 O23B 58.1(6) . . ?
O24A Cl2 O23B 47.6(5) . . ?
O22B Cl2 O23B 108.6(7) . . ?
O21 Cl2 O23B 118.9(3) . . ?
O23A Cl2 O24B 53.5(7) . . ?
O22A Cl2 O24B 142.5(6) . . ?
O24A Cl2 O24B 61.5(8) . . ?
O22B Cl2 O24B 107.9(9) . . ?
O21 Cl2 O24B 112.6(6) . . ?
O23B Cl2 O24B 97.7(8) . . ?
C2 N1 N2 107.4(2) . . ?
C2 N1 Cu1 114.0(2) . . ?
N2 N1 Cu1 138.4(2) . . ?
C3 N2 N1 107.9(2) . . ?
C3 N2 Cu2 115.6(2) . . ?
N1 N2 Cu2 136.20(19) . . ?
C10 N3 C4 111.4(2) . . ?
C10 N3 C5 110.5(2) . . ?
C4 N3 C5 110.7(2) . . ?
C10 N3 Cu1 108.98(19) . . ?
C4 N3 Cu1 105.47(18) . . ?
C5 N3 Cu1 109.64(18) . . ?
C6 N4 C7 106.3(3) . . ?
C6 N4 Cu1 112.1(2) . . ?
C7 N4 Cu1 141.6(3) . . ?
C6 N5 C8 106.2(3) . . ?
C6 N5 C9 127.6(3) . . ?
C8 N5 C9 126.2(3) . . ?
C11 N6 C12 105.9(3) . . ?
C11 N6 Cu1 113.4(2) . . ?
C12 N6 Cu1 140.3(2) . . ?
C11 N7 C13 106.9(3) . . ?
C11 N7 C14 126.1(3) . . ?
C13 N7 C14 126.8(3) . . ?
C16 N8 C21 111.1(2) . . ?
C16 N8 C15 111.8(2) . . ?
C21 N8 C15 110.6(2) . . ?
C16 N8 Cu2 108.90(18) . . ?
C21 N8 Cu2 107.07(19) . . ?
C15 N8 Cu2 107.24(18) . . ?
C17 N9 C18 105.8(3) . . ?
C17 N9 Cu2 110.9(2) . . ?
C18 N9 Cu2 142.8(2) . . ?
C17 N10 C19 107.1(3) . . ?
C17 N10 C20 127.1(3) . . ?
C19 N10 C20 125.8(3) . . ?
C22 N11 C23 105.7(3) . . ?
C22 N11 Cu2 110.6(2) . . ?
C23 N11 Cu2 143.3(2) . . ?
C22 N12 C24 106.5(3) . . ?
C22 N12 C25 126.6(3) . . ?
C24 N12 C25 126.9(3) . . ?
C26 O1 Cu1 117.7(2) . . ?
C27A O2 Cu2 120.4(6) . . ?
C27B O2 Cu2 126(2) . . ?
C3 C1 C2 104.1(3) . . ?
N1 C2 C1 110.0(3) . . ?
N1 C2 C4 116.7(3) . . ?
C1 C2 C4 133.2(3) . . ?
N2 C3 C1 110.6(3) . . ?
N2 C3 C15 116.9(3) . . ?
C1 C3 C15 132.6(3) . . ?
N3 C4 C2 109.6(2) . . ?
C6 C5 N3 107.7(3) . . ?
N4 C6 N5 111.3(3) . . ?
N4 C6 C5 122.9(3) . . ?
N5 C6 C5 125.5(3) . . ?
C8 C7 N4 109.1(4) . . ?
C7 C8 N5 107.1(3) . . ?
N3 C10 C11 107.7(2) . . ?
N6 C11 N7 110.8(3) . . ?
N6 C11 C10 121.2(3) . . ?
N7 C11 C10 127.9(3) . . ?
C13 C12 N6 109.2(3) . . ?
C12 C13 N7 107.2(3) . . ?
C3 C15 N8 107.3(2) . . ?
N8 C16 C17 108.5(2) . . ?
N9 C17 N10 111.4(3) . . ?
N9 C17 C16 121.9(3) . . ?
N10 C17 C16 126.6(3) . . ?
C19 C18 N9 109.1(3) . . ?
C18 C19 N10 106.6(3) . . ?
C22 C21 N8 106.6(3) . . ?
N11 C22 N12 111.4(3) . . ?
N11 C22 C21 121.5(3) . . ?
N12 C22 C21 127.1(3) . . ?
C24 C23 N11 109.4(3) . . ?
C23 C24 N12 107.0(3) . . ?
N13 C28 C29 177.9(6) . . ?
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 O1 1.915(2) . ?
Cu1 N6 2.013(3) . ?
Cu1 N1 2.030(3) . ?
Cu1 N4 2.080(3) . ?
Cu1 N3 2.129(3) . ?
Cu2 O2 1.929(3) . ?
Cu2 N2 2.007(3) . ?
Cu2 N9 2.085(3) . ?
Cu2 N11 2.087(3) . ?
Cu2 N8 2.111(3) . ?
Cu1 Cu2 4.3405(6) . ?
Cl1 O11 1.431(3) . ?
Cl1 O12 1.431(3) . ?
Cl1 O13 1.434(2) . ?
Cl1 O14 1.445(2) . ?
Cl2 O23A 1.335(6) . ?
Cl2 O22A 1.405(5) . ?
Cl2 O24A 1.409(7) . ?
Cl2 O22B 1.413(8) . ?
Cl2 O21 1.423(3) . ?
Cl2 O23B 1.427(7) . ?
Cl2 O24B 1.442(8) . ?
N1 C2 1.352(4) . ?
N1 N2 1.365(4) . ?
N2 C3 1.341(4) . ?
N3 C10 1.478(4) . ?
N3 C4 1.483(4) . ?
N3 C5 1.502(4) . ?
N4 C6 1.313(5) . ?
N4 C7 1.383(4) . ?
N5 C6 1.360(4) . ?
N5 C8 1.379(5) . ?
N5 C9 1.457(5) . ?
N6 C11 1.324(4) . ?
N6 C12 1.378(4) . ?
N7 C11 1.346(4) . ?
N7 C13 1.369(4) . ?
N7 C14 1.450(4) . ?
N8 C16 1.474(4) . ?
N8 C21 1.483(4) . ?
N8 C15 1.504(4) . ?
N9 C17 1.322(4) . ?
N9 C18 1.387(4) . ?
N10 C17 1.337(4) . ?
N10 C19 1.382(4) . ?
N10 C20 1.463(5) . ?
N11 C22 1.319(5) . ?
N11 C23 1.383(4) . ?
N12 C22 1.356(4) . ?
N12 C24 1.373(5) . ?
N12 C25 1.468(5) . ?
N13 C28 1.108(7) . ?
O1 C26 1.425(4) . ?
O2 C27A 1.378(7) . ?
O2 C27B 1.393(10) . ?
C1 C3 1.380(5) . ?
C1 C2 1.389(5) . ?
C2 C4 1.486(5) . ?
C3 C15 1.503(4) . ?
C5 C6 1.496(5) . ?
C7 C8 1.349(6) . ?
C10 C11 1.493(4) . ?
C12 C13 1.340(5) . ?
C16 C17 1.494(4) . ?
C18 C19 1.347(5) . ?
C21 C22 1.482(5) . ?
C23 C24 1.350(5) . ?
C28 C29 1.429(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
O1 H1 O2 0.90(5) 1.51(5) 2.407(4) 173(5) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139129047
