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#$Date: 2024-02-04 13:36:28 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289436 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/79/7247972.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_7247972
loop_
_publ_author_name
'Oliveira, Willian X. C.'
'Pinheiro, Carlos B.'
'Journaux, Yves'
'Julve, Miguel'
'Pereira, Cynthia L. M.'
_publ_section_title
;
 Effects on the magnetic interaction caused by molecular recognition in
 complexes of 1,2-azole-based oxamate and [Cu(bpca)]+ units
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              647
_journal_page_last               665
_journal_paper_doi               10.1039/D3CE01180A
_journal_volume                  26
_journal_year                    2024
_chemical_formula_sum            'C35 H22 Cu2 N8 O8'
_chemical_formula_weight         809.68
_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   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-12-18 deposited with the CCDC.	2024-01-02 downloaded from the CCDC.
;
_cell_angle_alpha                81.868(4)
_cell_angle_beta                 82.682(4)
_cell_angle_gamma                86.369(4)
_cell_formula_units_Z            2
_cell_length_a                   9.2705(4)
_cell_length_b                   10.1686(5)
_cell_length_c                   20.8317(12)
_cell_measurement_reflns_used    4270
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      66.4280
_cell_measurement_theta_min      4.3180
_cell_volume                     1926.13(17)
_computing_cell_refinement       'CrysAlisPro 1.171.40.42a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.42a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.42a (Rigaku OD, 2019)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    Superflip
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4186
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0662
_diffrn_reflns_av_unetI/netI     0.0790
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            20441
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        66.602
_diffrn_reflns_theta_max         66.602
_diffrn_reflns_theta_min         2.158
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.860
_exptl_absorpt_correction_T_max  0.760
_exptl_absorpt_correction_T_min  0.595
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.42a (Rigaku Oxford Diffraction, 2019)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_description       block
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.166
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.055
_refine_diff_density_max         0.824
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     543
_refine_ls_number_reflns         6716
_refine_ls_number_restraints     146
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0562
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0713P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1318
_refine_ls_wR_factor_ref         0.1439
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4534
_reflns_number_total             6716
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce01180a2.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 7247968--7247972.cif.'
_cod_database_code               7247972
_shelx_shelxl_version_number     2018/3
_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
Cu1 Cu 0.60651(6) 0.99484(5) 0.41617(3) 0.02842(17) Uani 1 1 d . . . . .
Cu2 Cu 0.33409(6) 0.72374(5) 0.26185(3) 0.03288(18) Uani 1 1 d . . . . .
O2 O 0.4499(3) 0.8719(2) 0.42105(13) 0.0293(6) Uani 1 1 d . . . . .
O3 O 0.5864(3) 0.9961(2) 0.31015(14) 0.0303(6) Uani 1 1 d . . . . .
O1 O 0.3503(3) 0.7367(3) 0.36639(14) 0.0331(6) Uani 1 1 d . . . . .
N1 N 0.4866(3) 0.8542(3) 0.25140(16) 0.0298(7) Uani 1 1 d . . . . .
O8 O 0.7989(3) 1.3214(3) 0.44631(16) 0.0411(7) Uani 1 1 d . . . . .
O7 O 1.0105(3) 1.1033(3) 0.42996(16) 0.0403(7) Uani 1 1 d . . . . .
N7 N 0.7596(3) 1.1055(3) 0.42825(17) 0.0309(7) Uani 1 1 d . . . . .
O6 O -0.0593(3) 0.6002(3) 0.24199(19) 0.0489(8) Uani 1 1 d . . . . .
N6 N 0.7693(3) 0.8537(3) 0.41572(16) 0.0299(7) Uani 1 1 d . . . . .
N8 N 0.4814(3) 1.1594(3) 0.42869(16) 0.0294(7) Uani 1 1 d . . . . .
O5 O 0.1487(4) 0.3793(3) 0.2549(2) 0.0599(10) Uani 1 1 d . . . . .
N3 N 0.4629(4) 0.5559(3) 0.26245(17) 0.0345(8) Uani 1 1 d . . . . .
N5 N 0.1676(4) 0.8597(3) 0.25503(18) 0.0358(8) Uani 1 1 d . . . . .
N4 N 0.1853(4) 0.6031(3) 0.25608(17) 0.0341(8) Uani 1 1 d . . . . .
C34 C 0.2686(4) 1.3039(4) 0.4269(2) 0.0353(9) Uani 1 1 d . . . . .
H34 H 0.169338 1.315971 0.423678 0.042 Uiso 1 1 calc R U . . .
C22 C 0.0434(6) 1.0706(5) 0.2548(3) 0.0605(15) Uani 1 1 d . . . . .
H22 H 0.046508 1.161188 0.256782 0.073 Uiso 1 1 calc R U . . .
C35 C 0.3380(4) 1.1789(4) 0.4254(2) 0.0335(9) Uani 1 1 d . . . . .
H35 H 0.283631 1.106920 0.421996 0.040 Uiso 1 1 calc R U . . .
C12 C 0.6033(5) 0.5416(4) 0.2685(2) 0.0370(9) Uani 1 1 d . . . . .
H12 H 0.655558 0.617285 0.267034 0.044 Uiso 1 1 calc R U . . .
C28 C 0.9000(4) 0.9024(4) 0.4221(2) 0.0315(8) Uani 1 1 d . . . . .
C1 C 0.4279(4) 0.8296(4) 0.36930(19) 0.0266(8) Uani 1 1 d . . . . .
C16 C 0.3858(5) 0.4469(4) 0.2625(2) 0.0352(9) Uani 1 1 d . . . . .
C19 C 0.0417(4) 0.8054(4) 0.2501(2) 0.0366(9) Uani 1 1 d . . . . .
C2 C 0.5079(4) 0.9024(4) 0.3052(2) 0.0278(8) Uani 1 1 d . . . . .
C29 C 0.8975(4) 1.0494(4) 0.4276(2) 0.0297(8) Uani 1 1 d . . . . .
C24 C 0.7645(5) 0.7254(4) 0.4098(2) 0.0359(9) Uani 1 1 d . . . . .
H24 H 0.675625 0.692670 0.404997 0.043 Uiso 1 1 calc R U . . .
C32 C 0.4970(5) 1.3882(4) 0.4384(2) 0.0357(9) Uani 1 1 d . . . . .
H32 H 0.552633 1.458064 0.443607 0.043 Uiso 1 1 calc R U . . .
C23 C 0.1672(5) 0.9894(4) 0.2577(3) 0.0450(11) Uani 1 1 d . . . . .
H23 H 0.254160 1.026764 0.261677 0.054 Uiso 1 1 calc R U . . .
C15 C 0.4514(5) 0.3204(4) 0.2697(2) 0.0428(10) Uani 1 1 d . . . . .
H15 H 0.397928 0.246197 0.269336 0.051 Uiso 1 1 calc R U . . .
C18 C 0.0477(5) 0.6562(4) 0.2485(2) 0.0354(9) Uani 1 1 d . . . . .
C27 C 1.0231(5) 0.8221(4) 0.4236(2) 0.0375(10) Uani 1 1 d . . . . .
H27 H 1.111108 0.856809 0.428171 0.045 Uiso 1 1 calc R U . . .
C31 C 0.5602(4) 1.2623(4) 0.43560(19) 0.0288(8) Uani 1 1 d . . . . .
C30 C 0.7213(4) 1.2351(4) 0.4380(2) 0.0295(8) Uani 1 1 d . . . . .
C14 C 0.5968(5) 0.3064(4) 0.2774(2) 0.0431(10) Uani 1 1 d . . . . .
H14 H 0.642185 0.222021 0.282950 0.052 Uiso 1 1 calc R U . . .
C21 C -0.0853(6) 1.0154(5) 0.2490(4) 0.0647(16) Uani 1 1 d . . . . .
H21 H -0.170651 1.068213 0.246762 0.078 Uiso 1 1 calc R U . . .
C17 C 0.2250(5) 0.4717(4) 0.2570(2) 0.0410(10) Uani 1 1 d . . . . .
C33 C 0.3488(5) 1.4094(4) 0.4333(2) 0.0392(10) Uani 1 1 d . . . . .
H33 H 0.304662 1.493934 0.434281 0.047 Uiso 1 1 calc R U . . .
C25 C 0.8846(5) 0.6389(4) 0.4105(2) 0.0385(10) Uani 1 1 d . . . . .
H25 H 0.877784 0.549912 0.405977 0.046 Uiso 1 1 calc R U . . .
C20 C -0.0860(5) 0.8802(5) 0.2465(3) 0.0477(12) Uani 1 1 d . . . . .
H20 H -0.171669 0.840730 0.242514 0.057 Uiso 1 1 calc R U . . .
C26 C 1.0165(5) 0.6888(4) 0.4183(2) 0.0412(10) Uani 1 1 d . . . . .
H26 H 1.099746 0.632863 0.419812 0.049 Uiso 1 1 calc R U . . .
C13 C 0.6758(5) 0.4178(4) 0.2770(2) 0.0424(10) Uani 1 1 d . . . . .
H13 H 0.774261 0.409853 0.282142 0.051 Uiso 1 1 calc R U . . .
C3 C 0.5500(5) 0.9073(4) 0.1884(2) 0.0371(9) Uani 1 1 d . U . . .
C6 C 0.6764(8) 0.9950(7) 0.0603(3) 0.0694(16) Uani 1 1 d . U . . .
C8 C 0.572(3) 1.041(3) 0.1692(16) 0.042(4) Uani 0.50(3) 1 d . U P A 1
H8 H 0.541878 1.100180 0.199206 0.051 Uiso 0.50(3) 1 calc R U P A 1
C4 C 0.607(2) 0.8213(10) 0.1434(5) 0.045(4) Uani 0.50(3) 1 d . . P A 1
H4 H 0.601249 0.729931 0.155151 0.054 Uiso 0.50(3) 1 calc R U P A 1
C5 C 0.670(3) 0.8704(11) 0.0823(7) 0.067(6) Uani 0.50(3) 1 d . . P A 1
H5 H 0.711147 0.809700 0.054993 0.080 Uiso 0.50(3) 1 calc R U P A 1
C7 C 0.634(2) 1.0910(17) 0.1094(8) 0.042(4) Uani 0.50(3) 1 d . U P A 1
H7 H 0.650229 1.181239 0.098744 0.050 Uiso 0.50(3) 1 calc R U P A 1
C9 C 0.826(2) 0.9784(11) -0.0468(6) 0.093(5) Uani 0.492(19) 1 d G U P A 1
H9 H 0.835580 0.885986 -0.041236 0.111 Uiso 0.492(19) 1 calc R U P A 1
C10 C 0.751(2) 1.0578(17) -0.0011(6) 0.100(6) Uani 0.492(19) 1 d G U P A 1
C11 C 0.763(3) 1.1933(14) -0.0286(8) 0.097(6) Uani 0.492(19) 1 d G U P A 1
H11 H 0.723933 1.266386 -0.008965 0.117 Uiso 0.492(19) 1 calc R U P A 1
N2 N 0.845(2) 1.1976(10) -0.0912(7) 0.112(6) Uani 0.492(19) 1 d G U P A 1
O4 O 0.8842(18) 1.0647(11) -0.1024(5) 0.104(5) Uani 0.492(19) 1 d G U P A 1
C4A C 0.520(3) 0.8365(15) 0.1373(7) 0.059(4) Uani 0.50(3) 1 d . U P A 2
H4A H 0.463083 0.762745 0.147823 0.071 Uiso 0.50(3) 1 calc R U P A 2
C8A C 0.616(4) 1.020(3) 0.1695(15) 0.085(11) Uani 0.50(3) 1 d . . P A 2
H8A H 0.621973 1.079368 0.199236 0.102 Uiso 0.50(3) 1 calc R U P A 2
C7A C 0.677(3) 1.051(3) 0.1036(14) 0.093(10) Uani 0.50(3) 1 d . . P A 2
H7A H 0.725517 1.130228 0.094317 0.111 Uiso 0.50(3) 1 calc R U P A 2
C5A C 0.572(3) 0.8732(16) 0.0750(7) 0.069(4) Uani 0.50(3) 1 d . U P A 2
H5A H 0.548101 0.829640 0.041660 0.083 Uiso 0.50(3) 1 calc R U P A 2
C9A C 0.7229(17) 0.9562(12) -0.0612(4) 0.084(5) Uani 0.508(19) 1 d G U P A 2
H9A H 0.678885 0.875763 -0.059073 0.100 Uiso 0.508(19) 1 calc R U P A 2
C10A C 0.7371(16) 1.0241(16) -0.0075(4) 0.083(6) Uani 0.508(19) 1 d G U P A 2
C11A C 0.811(2) 1.1425(18) -0.0318(7) 0.098(7) Uani 0.508(19) 1 d G U P A 2
H11A H 0.834339 1.205593 -0.007069 0.118 Uiso 0.508(19) 1 calc R U P A 2
N2A N 0.842(2) 1.1478(16) -0.1006(7) 0.166(12) Uani 0.508(19) 1 d G U P A 2
O4A O 0.7877(17) 1.0326(14) -0.1188(4) 0.121(6) Uani 0.508(19) 1 d G U P A 2
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'
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'
Cu Cu -1.9646 0.5888 '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
N7 Cu1 O2 169.54(14) . . ?
N7 Cu1 N8 82.84(13) . . ?
O2 Cu1 N8 97.77(12) . . ?
N7 Cu1 N6 82.65(13) . . ?
O2 Cu1 N6 95.55(12) . . ?
N8 Cu1 N6 164.56(14) . . ?
N7 Cu1 O3 111.40(12) . . ?
O2 Cu1 O3 78.95(10) . . ?
N8 Cu1 O3 97.18(12) . . ?
N6 Cu1 O3 93.02(12) . . ?
N4 Cu2 N1 170.18(15) . . ?
N4 Cu2 N5 82.62(14) . . ?
N1 Cu2 N5 95.42(13) . . ?
N4 Cu2 N3 82.50(14) . . ?
N1 Cu2 N3 98.79(13) . . ?
N5 Cu2 N3 164.87(14) . . ?
N4 Cu2 O1 109.31(13) . . ?
N1 Cu2 O1 80.40(12) . . ?
N5 Cu2 O1 94.70(13) . . ?
N3 Cu2 O1 92.79(13) . . ?
C1 O2 Cu1 118.1(2) . . ?
C2 O3 Cu1 108.0(2) . . ?
C1 O1 Cu2 108.5(2) . . ?
C2 N1 C3 122.9(3) . . ?
C2 N1 Cu2 115.8(3) . . ?
C3 N1 Cu2 120.5(3) . . ?
C29 N7 C30 124.8(3) . . ?
C29 N7 Cu1 117.7(2) . . ?
C30 N7 Cu1 117.5(3) . . ?
C24 N6 C28 118.6(3) . . ?
C24 N6 Cu1 129.0(3) . . ?
C28 N6 Cu1 112.4(2) . . ?
C35 N8 C31 119.5(3) . . ?
C35 N8 Cu1 128.1(3) . . ?
C31 N8 Cu1 112.1(2) . . ?
C12 N3 C16 119.6(4) . . ?
C12 N3 Cu2 128.0(3) . . ?
C16 N3 Cu2 112.1(3) . . ?
C23 N5 C19 118.8(4) . . ?
C23 N5 Cu2 128.6(3) . . ?
C19 N5 Cu2 112.5(3) . . ?
C17 N4 C18 124.3(4) . . ?
C17 N4 Cu2 117.9(3) . . ?
C18 N4 Cu2 117.8(3) . . ?
C33 C34 C35 119.0(4) . . ?
C23 C22 C21 118.7(5) . . ?
N8 C35 C34 121.7(4) . . ?
N3 C12 C13 122.4(4) . . ?
C27 C28 N6 121.3(4) . . ?
C27 C28 C29 123.0(4) . . ?
N6 C28 C29 115.7(3) . . ?
O1 C1 O2 125.2(4) . . ?
O1 C1 C2 119.3(3) . . ?
O2 C1 C2 115.5(3) . . ?
N3 C16 C15 121.1(4) . . ?
N3 C16 C17 116.3(3) . . ?
C15 C16 C17 122.6(4) . . ?
N5 C19 C20 122.0(4) . . ?
N5 C19 C18 116.7(4) . . ?
C20 C19 C18 121.3(4) . . ?
O3 C2 N1 128.0(4) . . ?
O3 C2 C1 117.4(3) . . ?
N1 C2 C1 114.6(3) . . ?
O7 C29 N7 128.3(3) . . ?
O7 C29 C28 120.3(3) . . ?
N7 C29 C28 111.4(3) . . ?
N6 C24 C25 123.2(4) . . ?
C31 C32 C33 119.2(4) . . ?
N5 C23 C22 122.5(4) . . ?
C14 C15 C16 118.9(4) . . ?
O6 C18 N4 128.8(4) . . ?
O6 C18 C19 120.9(4) . . ?
N4 C18 C19 110.3(3) . . ?
C28 C27 C26 119.6(4) . . ?
N8 C31 C32 121.4(4) . . ?
N8 C31 C30 117.2(3) . . ?
C32 C31 C30 121.3(4) . . ?
O8 C30 N7 128.6(4) . . ?
O8 C30 C31 121.2(3) . . ?
N7 C30 C31 110.2(3) . . ?
C15 C14 C13 120.1(4) . . ?
C22 C21 C20 119.1(5) . . ?
O5 C17 N4 128.5(4) . . ?
O5 C17 C16 120.4(4) . . ?
N4 C17 C16 111.1(3) . . ?
C34 C33 C32 119.2(4) . . ?
C24 C25 C26 117.8(4) . . ?
C19 C20 C21 118.8(5) . . ?
C27 C26 C25 119.5(4) . . ?
C14 C13 C12 117.9(4) . . ?
C8 C3 C4 116.3(13) . . ?
C8A C3 N1 129.3(14) . . ?
C8 C3 N1 123.8(13) . . ?
C4 C3 N1 119.7(5) . . ?
C8A C3 C4A 115.9(15) . . ?
N1 C3 C4A 114.1(7) . . ?
C7A C6 C10A 131.7(14) . . ?
C5 C6 C10 128.7(10) . . ?
C5 C6 C7 116.4(10) . . ?
C10 C6 C7 113.0(11) . . ?
C7A C6 C5A 113.4(13) . . ?
C10A C6 C5A 114.4(9) . . ?
C7 C8 C3 123(2) . . ?
C5 C4 C3 120.8(9) . . ?
C6 C5 C4 124.3(9) . . ?
C8 C7 C6 117.7(17) . . ?
C10 C9 O4 108.0 . . ?
C9 C10 C11 108.0 . . ?
C9 C10 C6 120.1(11) . . ?
C11 C10 C6 131.9(11) . . ?
C10 C11 N2 108.0 . . ?
O4 N2 C11 108.0 . . ?
N2 O4 C9 108.0 . . ?
C5A C4A C3 121.9(12) . . ?
C3 C8A C7A 120(2) . . ?
C6 C7A C8A 130(2) . . ?
C4A C5A C6 116.9(12) . . ?
O4A C9A C10A 108.0 . . ?
C9A C10A C11A 108.0 . . ?
C9A C10A C6 129.5(9) . . ?
C11A C10A C6 122.1(10) . . ?
N2A C11A C10A 108.0 . . ?
O4A N2A C11A 108.0 . . ?
C9A O4A N2A 108.0 . . ?
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 N7 1.928(3) . ?
Cu1 O2 1.959(3) . ?
Cu1 N8 2.004(3) . ?
Cu1 N6 2.015(3) . ?
Cu1 O3 2.238(3) . ?
Cu2 N4 1.928(3) . ?
Cu2 N1 1.971(3) . ?
Cu2 N5 2.011(4) . ?
Cu2 N3 2.020(3) . ?
Cu2 O1 2.225(3) . ?
O2 C1 1.260(5) . ?
O3 C2 1.258(5) . ?
O1 C1 1.236(5) . ?
N1 C2 1.326(5) . ?
N1 C3 1.415(6) . ?
O8 C30 1.213(5) . ?
O7 C29 1.222(5) . ?
N7 C29 1.366(5) . ?
N7 C30 1.379(5) . ?
O6 C18 1.206(5) . ?
N6 C24 1.332(5) . ?
N6 C28 1.366(5) . ?
N8 C35 1.340(5) . ?
N8 C31 1.347(5) . ?
O5 C17 1.220(5) . ?
N3 C12 1.321(6) . ?
N3 C16 1.356(5) . ?
N5 C23 1.328(6) . ?
N5 C19 1.344(5) . ?
N4 C17 1.362(6) . ?
N4 C18 1.373(6) . ?
C34 C33 1.374(6) . ?
C34 C35 1.391(6) . ?
C22 C23 1.373(7) . ?
C22 C21 1.377(8) . ?
C12 C13 1.389(6) . ?
C28 C27 1.362(6) . ?
C28 C29 1.514(6) . ?
C1 C2 1.556(5) . ?
C16 C15 1.384(6) . ?
C16 C17 1.512(7) . ?
C19 C20 1.371(7) . ?
C19 C18 1.520(6) . ?
C24 C25 1.374(6) . ?
C32 C31 1.380(6) . ?
C32 C33 1.392(6) . ?
C15 C14 1.374(7) . ?
C27 C26 1.382(6) . ?
C31 C30 1.507(6) . ?
C14 C13 1.386(7) . ?
C21 C20 1.383(7) . ?
C25 C26 1.390(7) . ?
C3 C8A 1.32(3) . ?
C3 C8 1.38(3) . ?
C3 C4 1.403(11) . ?
C3 C4A 1.430(15) . ?
C6 C7A 1.14(3) . ?
C6 C5 1.288(13) . ?
C6 C10A 1.448(9) . ?
C6 C10 1.458(11) . ?
C6 C7 1.513(16) . ?
C6 C5A 1.592(19) . ?
C8 C7 1.35(4) . ?
C4 C5 1.372(16) . ?
C9 C10 1.4200 . ?
C9 O4 1.4200 . ?
C10 C11 1.4200 . ?
C11 N2 1.4200 . ?
N2 O4 1.4200 . ?
C4A C5A 1.34(2) . ?
C8A C7A 1.42(4) . ?
C9A O4A 1.4200 . ?
C9A C10A 1.4200 . ?
C10A C11A 1.4200 . ?
C11A N2A 1.4200 . ?
N2A O4A 1.4200 . ?
