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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/4/30/79/4307927.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_4307927
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         'C50 H70 Cu4 N26 O8 4+, 4(N O3 -), 5(H2 O)'
_chemical_formula_sum            'C50 H80 Cu4 N30 O25'
_chemical_formula_weight         1755.60
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.003(5)
_cell_angle_beta                 106.635(5)
_cell_angle_gamma                93.850(5)
_cell_formula_units_Z            1
_cell_length_a                   9.5728(6)
_cell_length_b                   13.1348(8)
_cell_length_c                   14.5660(9)
_cell_measurement_reflns_used    27830
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      24.74
_cell_measurement_theta_min      1.56
_cell_volume                     1743.26(19)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0554
_diffrn_reflns_av_sigmaI/netI    0.0321
_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       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            27830
_diffrn_reflns_theta_full        24.74
_diffrn_reflns_theta_max         24.74
_diffrn_reflns_theta_min         1.56
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.305
_exptl_absorpt_correction_T_max  0.7711
_exptl_absorpt_correction_T_min  0.5865
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-RED (Stoe & Cie, 2002)'
_exptl_crystal_colour            'blue green'
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             906
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     563
_refine_ls_number_reflns         5954
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0312
_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)+(0.0491P)²+1.3486P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0836
_refine_ls_wR_factor_ref         0.0860
_reflns_number_gt                5232
_reflns_number_total             5954
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic062434msi20061219_032313_4.cif
_cod_data_source_block           2
_cod_database_code               4307927
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.59449(3) 0.53350(2) 0.40369(2) 0.01372(9) Uani 1 1 d . . .
Cu2 Cu 0.33352(3) 0.74997(2) 0.87366(2) 0.01562(9) Uani 1 1 d . . .
N1 N 0.5809(2) 0.61124(15) 0.52502(14) 0.0156(4) Uani 1 1 d . . .
N2 N 0.5008(2) 0.59990(15) 0.58787(14) 0.0155(4) Uani 1 1 d . . .
N3 N 0.6771(2) 0.68188(15) 0.38540(14) 0.0159(4) Uani 1 1 d . . .
N4 N 0.4501(2) 0.55889(16) 0.26978(15) 0.0183(4) Uani 1 1 d . . .
N5 N 0.3375(2) 0.67667(16) 0.18408(15) 0.0176(4) Uani 1 1 d . . .
N6 N 0.7976(2) 0.50063(16) 0.39122(14) 0.0182(4) Uani 1 1 d . . .
N7 N 0.9929(2) 0.55582(18) 0.35132(16) 0.0245(5) Uani 1 1 d . . .
N8 N 0.4693(2) 0.78885(15) 0.78758(14) 0.0151(4) Uani 1 1 d . . .
N9 N 0.1922(2) 0.81517(16) 0.77744(15) 0.0197(4) Uani 1 1 d . . .
N10 N 0.1557(2) 0.93333(16) 0.67639(16) 0.0217(5) Uani 1 1 d . . .
N11 N 0.5114(2) 0.69603(16) 0.94921(15) 0.0183(4) Uani 1 1 d . . .
N12 N 0.7510(2) 0.70307(16) 0.98943(15) 0.0200(4) Uani 1 1 d . . .
N13 N 0.1553(2) 0.58633(16) 0.88535(15) 0.0193(5) Uani 1 1 d . . .
N14 N 0.7459(3) 0.89450(18) 1.13845(17) 0.0327(6) Uani 1 1 d . . .
O1 O 0.3940(2) 0.89258(15) 0.97307(15) 0.0295(5) Uani 1 1 d . . .
O2 O 0.18688(18) 0.67855(13) 0.92650(13) 0.0205(4) Uani 1 1 d . . .
O3 O 0.2235(2) 0.55613(14) 0.82954(13) 0.0262(4) Uani 1 1 d . . .
O4 O 0.0591(2) 0.53151(14) 0.90396(15) 0.0291(4) Uani 1 1 d . . .
O5 O 0.6211(2) 0.89080(16) 1.15030(15) 0.0378(5) Uani 1 1 d . . .
O6 O 0.7688(2) 0.94220(16) 1.07050(16) 0.0371(5) Uani 1 1 d . . .
O7 O 0.8470(3) 0.85296(18) 1.19183(16) 0.0467(6) Uani 1 1 d . . .
N15A N 0.8165(5) 1.1702(5) 0.5461(5) 0.0267(15) Uani 0.672(8) 1 d PD A 1
O8A O 0.6851(4) 1.1745(4) 0.5100(4) 0.0617(17) Uani 0.672(8) 1 d PD A 1
O9A O 0.9064(5) 1.2112(3) 0.5106(3) 0.0565(14) Uani 0.672(8) 1 d PD A 1
O10A O 0.8624(8) 1.1231(7) 0.6181(6) 0.068(2) Uani 0.672(8) 1 d PD A 1
N15B N 0.7696(10) 1.1578(14) 0.5584(10) 0.050(5) Uani 0.328(8) 1 d PD A 2
O8B O 0.8952(11) 1.1326(12) 0.6109(9) 0.071(6) Uani 0.328(8) 1 d PD A 2
O9B O 0.6638(10) 1.1278(7) 0.5818(8) 0.078(4) Uani 0.328(8) 1 d PD A 2
O10B O 0.7680(13) 1.2100(7) 0.4938(6) 0.074(5) Uani 0.328(8) 1 d PD A 2
C1 C 0.6231(3) 0.75588(18) 0.62351(17) 0.0160(5) Uani 1 1 d . . .
H1 H 0.6595 0.8212 0.6529 0.080 Uiso 1 1 calc R . .
C2 C 0.6537(2) 0.70508(18) 0.54588(17) 0.0148(5) Uani 1 1 d . . .
C3 C 0.5256(3) 0.68700(18) 0.64751(17) 0.0150(5) Uani 1 1 d . . .
C4 C 0.7464(3) 0.73511(19) 0.48347(17) 0.0172(5) Uani 1 1 d . . .
H4A H 0.7524 0.8088 0.4806 0.080 Uiso 1 1 calc R . .
H4B H 0.8447 0.7150 0.5094 0.080 Uiso 1 1 calc R . .
C5 C 0.5513(3) 0.73610(19) 0.33203(18) 0.0196(5) Uani 1 1 d . . .
H5A H 0.5850 0.7899 0.2990 0.080 Uiso 1 1 calc R . .
H5B H 0.5039 0.7669 0.3763 0.080 Uiso 1 1 calc R . .
C6 C 0.4465(3) 0.65836(18) 0.26090(17) 0.0165(5) Uani 1 1 d . . .
C7 C 0.3364(3) 0.5115(2) 0.19457(18) 0.0199(5) Uani 1 1 d . . .
H7 H 0.3119 0.4411 0.1825 0.080 Uiso 1 1 calc R . .
C8 C 0.2662(3) 0.5829(2) 0.14104(18) 0.0194(5) Uani 1 1 d . . .
H8 H 0.1861 0.5713 0.0863 0.080 Uiso 1 1 calc R . .
C9 C 0.2935(3) 0.7776(2) 0.1564(2) 0.0286(6) Uani 1 1 d . . .
H9A H 0.2190 0.7966 0.1848 0.080 Uiso 1 1 calc R . .
H9B H 0.2560 0.7749 0.0876 0.080 Uiso 1 1 calc R . .
H9C H 0.3768 0.8275 0.1785 0.080 Uiso 1 1 calc R . .
C10 C 0.7856(3) 0.6713(2) 0.33069(18) 0.0206(5) Uani 1 1 d . . .
H10A H 0.8562 0.7311 0.3461 0.080 Uiso 1 1 calc R . .
H10B H 0.7366 0.6650 0.2621 0.080 Uiso 1 1 calc R . .
C11 C 0.8607(3) 0.57732(19) 0.35878(18) 0.0194(5) Uani 1 1 d . . .
C12 C 0.8944(3) 0.4254(2) 0.40481(18) 0.0228(6) Uani 1 1 d . . .
H12 H 0.8798 0.3624 0.4277 0.080 Uiso 1 1 calc R . .
C13 C 1.0138(3) 0.4588(2) 0.3793(2) 0.0277(6) Uani 1 1 d . . .
H13 H 1.0947 0.4229 0.3804 0.080 Uiso 1 1 calc R . .
C14 C 1.0916(3) 0.6191(3) 0.3143(2) 0.0389(8) Uani 1 1 d . . .
H14A H 1.0582 0.6862 0.3071 0.080 Uiso 1 1 calc R . .
H14B H 1.0933 0.5882 0.2529 0.080 Uiso 1 1 calc R . .
H14C H 1.1885 0.6245 0.3584 0.080 Uiso 1 1 calc R . .
C15 C 0.4408(3) 0.69413(18) 0.72005(18) 0.0168(5) Uani 1 1 d . . .
H15A H 0.3374 0.6864 0.6850 0.080 Uiso 1 1 calc R . .
H15B H 0.4602 0.6362 0.7582 0.080 Uiso 1 1 calc R . .
C16 C 0.4143(3) 0.87954(18) 0.73780(18) 0.0189(5) Uani 1 1 d . . .
H16A H 0.4295 0.8769 0.6747 0.080 Uiso 1 1 calc R . .
H16B H 0.4654 0.9422 0.7748 0.080 Uiso 1 1 calc R . .
C17 C 0.2540(3) 0.87637(18) 0.72874(18) 0.0184(5) Uani 1 1 d . . .
C18 C 0.0461(3) 0.8332(2) 0.7536(2) 0.0255(6) Uani 1 1 d . . .
H18 H -0.0246 0.8005 0.7765 0.080 Uiso 1 1 calc R . .
C19 C 0.0232(3) 0.9063(2) 0.6915(2) 0.0277(6) Uani 1 1 d . . .
H19 H -0.0652 0.9331 0.6642 0.080 Uiso 1 1 calc R . .
C20 C 0.1833(3) 1.0123(2) 0.6161(2) 0.0288(6) Uani 1 1 d . . .
H20A H 0.2867 1.0239 0.6252 0.080 Uiso 1 1 calc R . .
H20B H 0.1468 1.0748 0.6337 0.080 Uiso 1 1 calc R . .
H20C H 0.1344 0.9901 0.5497 0.080 Uiso 1 1 calc R . .
C21 C 0.6219(3) 0.80492(19) 0.85240(18) 0.0182(5) Uani 1 1 d . . .
H21A H 0.6446 0.8756 0.8799 0.080 Uiso 1 1 calc R . .
H21B H 0.6908 0.7889 0.8172 0.080 Uiso 1 1 calc R . .
C22 C 0.6304(3) 0.73464(18) 0.92987(17) 0.0173(5) Uani 1 1 d . . .
C23 C 0.5580(3) 0.63671(19) 1.02477(18) 0.0209(5) Uani 1 1 d . . .
H23 H 0.4981 0.6002 1.0536 0.080 Uiso 1 1 calc R . .
C24 C 0.7062(3) 0.6408(2) 1.04970(19) 0.0227(6) Uani 1 1 d . . .
H24 H 0.7662 0.6078 1.0984 0.080 Uiso 1 1 calc R . .
C25 C 0.9030(3) 0.7309(2) 0.9930(2) 0.0310(6) Uani 1 1 d . . .
H25A H 0.9054 0.7738 0.9426 0.080 Uiso 1 1 calc R . .
H25B H 0.9496 0.6700 0.9844 0.080 Uiso 1 1 calc R . .
H25C H 0.9539 0.7673 1.0542 0.080 Uiso 1 1 calc R . .
O11 O 1.0773(5) 0.9975(4) 1.0989(4) 0.1122(14) Uani 1 1 d D . .
O12 O 0.7131(4) 0.9976(3) 0.7274(4) 0.0911(14) Uani 1 1 d D . .
O13 O 0.4819(10) 1.0318(7) 0.5500(8) 0.111(3) Uani 0.50 1 d PD B -3
H11A H 1.089(5) 0.976(4) 1.0474(19) 0.080 Uiso 1 1 d D . .
H11B H 1.000(3) 0.967(3) 1.100(3) 0.080 Uiso 1 1 d D . .
H12A H 0.784(4) 1.009(4) 0.776(2) 0.080 Uiso 1 1 d D . .
H12B H 0.716(7) 1.034(4) 0.684(3) 0.080 Uiso 1 1 d D . .
H13A H 0.556(6) 1.027(10) 0.594(4) 0.080 Uiso 0.50 1 d PD C -3
H13B H 0.512(9) 1.047(8) 0.505(4) 0.080 Uiso 0.50 1 d PD D -3
H1A H 0.458(4) 0.901(3) 1.024(3) 0.044(11) Uiso 1 1 d . . .
H1B H 0.354(3) 0.945(3) 0.965(2) 0.023(8) 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'
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
N2 Cu1 N1 100.72(8) 2_666 . ?
N2 Cu1 N6 103.90(8) 2_666 . ?
N1 Cu1 N6 119.71(8) . . ?
N2 Cu1 N4 95.70(8) 2_666 . ?
N1 Cu1 N4 119.64(8) . . ?
N6 Cu1 N4 111.51(8) . . ?
N2 Cu1 N3 174.15(8) 2_666 . ?
N1 Cu1 N3 79.93(8) . . ?
N6 Cu1 N3 80.59(8) . . ?
N4 Cu1 N3 79.04(8) . . ?
N9 Cu2 N11 163.98(9) . . ?
N9 Cu2 O2 95.77(8) . . ?
N11 Cu2 O2 99.77(8) . . ?
N9 Cu2 N8 82.03(8) . . ?
N11 Cu2 N8 81.97(8) . . ?
O2 Cu2 N8 163.40(7) . . ?
N9 Cu2 O1 92.41(9) . . ?
N11 Cu2 O1 88.62(8) . . ?
O2 Cu2 O1 100.31(8) . . ?
N8 Cu2 O1 96.23(8) . . ?
C2 N1 N2 107.85(19) . . ?
C2 N1 Cu1 115.10(16) . . ?
N2 N1 Cu1 136.41(16) . . ?
C3 N2 N1 108.00(19) . . ?
C3 N2 Cu1 130.24(16) . 2_666 ?
N1 N2 Cu1 120.66(15) . 2_666 ?
C10 N3 C5 111.23(19) . . ?
C10 N3 C4 111.38(19) . . ?
C5 N3 C4 110.56(18) . . ?
C10 N3 Cu1 108.52(15) . . ?
C5 N3 Cu1 107.86(14) . . ?
C4 N3 Cu1 107.11(14) . . ?
C6 N4 C7 105.8(2) . . ?
C6 N4 Cu1 110.33(16) . . ?
C7 N4 Cu1 142.32(17) . . ?
C6 N5 C8 107.3(2) . . ?
C6 N5 C9 126.3(2) . . ?
C8 N5 C9 126.2(2) . . ?
C11 N6 C12 106.0(2) . . ?
C11 N6 Cu1 111.46(16) . . ?
C12 N6 Cu1 142.50(18) . . ?
C11 N7 C13 106.9(2) . . ?
C11 N7 C14 127.2(3) . . ?
C13 N7 C14 125.7(2) . . ?
C16 N8 C21 115.01(19) . . ?
C16 N8 C15 112.11(19) . . ?
C21 N8 C15 113.48(18) . . ?
C16 N8 Cu2 107.77(14) . . ?
C21 N8 Cu2 106.89(14) . . ?
C15 N8 Cu2 100.18(14) . . ?
C17 N9 C18 106.5(2) . . ?
C17 N9 Cu2 112.97(16) . . ?
C18 N9 Cu2 139.27(19) . . ?
C17 N10 C19 107.5(2) . . ?
C17 N10 C20 126.8(2) . . ?
C19 N10 C20 125.7(2) . . ?
C22 N11 C23 106.8(2) . . ?
C22 N11 Cu2 112.53(16) . . ?
C23 N11 Cu2 140.24(18) . . ?
C22 N12 C24 107.3(2) . . ?
C22 N12 C25 127.2(2) . . ?
C24 N12 C25 125.5(2) . . ?
O4 N13 O3 122.7(2) . . ?
O4 N13 O2 118.4(2) . . ?
O3 N13 O2 118.8(2) . . ?
O7 N14 O5 121.3(3) . . ?
O7 N14 O6 119.6(3) . . ?
O5 N14 O6 119.0(2) . . ?
N13 O2 Cu2 108.54(14) . . ?
O8A N15A O9A 120.7(6) . . ?
O8A N15A O10A 120.7(6) . . ?
O9A N15A O10A 118.6(5) . . ?
O10B N15B O9B 125.5(9) . . ?
O10B N15B O8B 118.7(8) . . ?
O9B N15B O8B 115.7(7) . . ?
C2 C1 C3 104.3(2) . . ?
N1 C2 C1 110.2(2) . . ?
N1 C2 C4 116.9(2) . . ?
C1 C2 C4 132.9(2) . . ?
N2 C3 C1 109.7(2) . . ?
N2 C3 C15 117.3(2) . . ?
C1 C3 C15 133.0(2) . . ?
N3 C4 C2 107.70(19) . . ?
N3 C5 C6 107.42(19) . . ?
N4 C6 N5 111.2(2) . . ?
N4 C6 C5 121.7(2) . . ?
N5 C6 C5 127.1(2) . . ?
C8 C7 N4 109.6(2) . . ?
C7 C8 N5 106.2(2) . . ?
N3 C10 C11 107.4(2) . . ?
N6 C11 N7 111.2(2) . . ?
N6 C11 C10 121.9(2) . . ?
N7 C11 C10 126.8(2) . . ?
C13 C12 N6 108.8(2) . . ?
C12 C13 N7 107.1(2) . . ?
N8 C15 C3 117.8(2) . . ?
N8 C16 C17 106.9(2) . . ?
N9 C17 N10 110.6(2) . . ?
N9 C17 C16 121.8(2) . . ?
N10 C17 C16 127.5(2) . . ?
C19 C18 N9 108.7(2) . . ?
C18 C19 N10 106.8(2) . . ?
N8 C21 C22 106.4(2) . . ?
N11 C22 N12 110.5(2) . . ?
N11 C22 C21 121.8(2) . . ?
N12 C22 C21 127.7(2) . . ?
C24 C23 N11 108.2(2) . . ?
C23 C24 N12 107.1(2) . . ?
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 N2 1.949(2) 2_666 ?
Cu1 N1 2.020(2) . ?
Cu1 N6 2.074(2) . ?
Cu1 N4 2.106(2) . ?
Cu1 N3 2.117(2) . ?
Cu2 N9 1.941(2) . ?
Cu2 N11 1.952(2) . ?
Cu2 O2 1.9963(18) . ?
Cu2 N8 2.111(2) . ?
Cu2 O1 2.222(2) . ?
Cu1 Cu1 3.8674(6) 2_666 ?
Cu1 Cu2 8.3196(6) . ?
Cu2 Cu2 13.582(1) 2_666 ?
N1 C2 1.345(3) . ?
N1 N2 1.361(3) . ?
N2 C3 1.352(3) . ?
N2 Cu1 1.949(2) 2_666 ?
N3 C10 1.487(3) . ?
N3 C5 1.489(3) . ?
N3 C4 1.492(3) . ?
N4 C6 1.324(3) . ?
N4 C7 1.379(3) . ?
N5 C6 1.342(3) . ?
N5 C8 1.382(3) . ?
N5 C9 1.467(3) . ?
N6 C11 1.323(3) . ?
N6 C12 1.385(3) . ?
N7 C11 1.348(3) . ?
N7 C13 1.374(4) . ?
N7 C14 1.457(4) . ?
N8 C16 1.486(3) . ?
N8 C21 1.487(3) . ?
N8 C15 1.490(3) . ?
N9 C17 1.325(3) . ?
N9 C18 1.382(3) . ?
N10 C17 1.338(3) . ?
N10 C19 1.377(4) . ?
N10 C20 1.463(3) . ?
N11 C22 1.327(3) . ?
N11 C23 1.379(3) . ?
N12 C22 1.341(3) . ?
N12 C24 1.375(4) . ?
N12 C25 1.462(3) . ?
N13 O4 1.233(3) . ?
N13 O3 1.240(3) . ?
N13 O2 1.290(3) . ?
N14 O7 1.240(3) . ?
N14 O5 1.253(3) . ?
N14 O6 1.270(3) . ?
N15A O8A 1.224(5) . ?
N15A O9A 1.237(6) . ?
N15A O10A 1.241(7) . ?
N15B O10B 1.201(6) . ?
N15B O9B 1.209(7) . ?
N15B O8B 1.304(11) . ?
C1 C2 1.386(3) . ?
C1 C3 1.389(3) . ?
C2 C4 1.495(3) . ?
C3 C15 1.507(3) . ?
C5 C6 1.498(3) . ?
C7 C8 1.352(4) . ?
C10 C11 1.493(4) . ?
C12 C13 1.356(4) . ?
C16 C17 1.499(3) . ?
C18 C19 1.350(4) . ?
C21 C22 1.495(3) . ?
C23 C24 1.356(4) . ?
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 H1A O5 0.81(4) 2.06(4) 2.863(3) 169(4) .
O1 H1B O6 0.80(3) 1.96(3) 2.761(3) 170(3) 2_677
O11 H11A O11 0.82(3) 2.33(4) 2.845(10) 121(4) 2_777
O11 H11B O6 0.82(3) 2.13(2) 2.896(5) 156(5) .
O12 H12A O11 0.83(3) 1.936(17) 2.735(7) 163(6) 2_777
O12 H12B O9B 0.82(5) 1.98(2) 2.773(12) 163(6) .
O12 H12B O10A 0.82(5) 2.23(4) 2.941(9) 145(6) .
O12 H12B O13 0.82(5) 2.52(5) 2.967(13) 116(5) .
O13 H13A O12 0.82(5) 2.16(2) 2.967(13) 166(9) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139129049
