#------------------------------------------------------------------------------
#$Date: 2016-11-08 22:03:59 +0200 (Tue, 08 Nov 2016) $
#$Revision: 188223 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/00/7040076.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_7040076
loop_
_publ_author_name
'Wiesner, Sven'
'Wagner, Arne'
'Kaifer, Elisabeth'
'Himmel, Hans-Jörg'
_publ_section_title
;
 The control of the electronic structure of dinuclear copper complexes of
 redox-active tetrakisguanidine ligands by the environment.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15828
_journal_page_last               15839
_journal_paper_doi               10.1039/c6dt02128j
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C28 H53.5 Cl6 Cu3 N14.5'
_chemical_formula_weight         996.67
_chemical_name_systematic
;                                                                             
 ?                                                                            
;
_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
_audit_update_record
;
2016-05-19 deposited with the CCDC.
2016-07-20 downloaded from the CCDC.
;
_cell_angle_alpha                113.89(3)
_cell_angle_beta                 104.28(3)
_cell_angle_gamma                95.38(3)
_cell_formula_units_Z            1
_cell_length_a                   10.468(2)
_cell_length_b                   11.042(2)
_cell_length_c                   12.834(3)
_cell_measurement_reflns_used    7536
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.19
_cell_measurement_theta_min      1.83
_cell_volume                     1282.7(6)
_computing_cell_refinement       'DENZO/SKALEPACK (Bruker AXS, 1997-2009)'
_computing_data_collection       'COLLECT (Bruker AXS, 1997-2009)'
_computing_data_reduction        'DENZO/SKALEPACK (Bruker AXS, 1997-2009)'
_computing_molecular_graphics    'XPMA (Zsolnai, Huttner, 1994)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'NONIUS KAPPA CCD'
_diffrn_measurement_method       'O-Scan    '
_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  0.0817
_diffrn_reflns_av_sigmaI/netI    0.0947
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21868
_diffrn_reflns_theta_full        30.19
_diffrn_reflns_theta_max         30.19
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    1.579
_exptl_absorpt_correction_T_max  0.7976
_exptl_absorpt_correction_T_min  0.6488
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
;
_refine_diff_density_max         2.567
_refine_diff_density_min         -0.786
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         7536
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1248
_refine_ls_R_factor_gt           0.0745
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1355P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2212
_refine_ls_wR_factor_ref         0.2457
_reflns_number_gt                4162
_reflns_number_total             7536
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt02128j2.cif
_cod_data_source_block           sw353ssq
_cod_depositor_comments
'Adding full bibliography for 7040075--7040078.cif.'
_cod_original_cell_volume        1282.6(4)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C28 H53.50 Cl6 Cu3 N14.50'
_cod_database_code               7040076
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 -0.31982(5) 0.69662(6) 0.91223(5) 0.0429(2) Uani 1 1 d . A .
Cu2 Cu 0.0000 0.5000 0.5000 0.0512(3) Uani 1 2 d S . .
Cl1 Cl -0.16529(12) 0.62613(14) 1.01462(11) 0.0535(3) Uani 1 1 d . . .
Cl2 Cl -0.36693(14) 0.51859(13) 0.73208(11) 0.0545(3) Uani 1 1 d . . .
Cl3 Cl 0.00799(13) 0.31516(14) 0.51048(13) 0.0585(4) Uani 1 1 d . . .
N1 N -0.3741(4) 0.8173(4) 1.0495(3) 0.0462(9) Uani 1 1 d . . .
N2 N -0.2328(4) 0.8836(4) 1.2439(3) 0.0409(8) Uani 1 1 d . . .
C4 C -0.3435(6) 0.8149(6) 1.1601(4) 0.0640(17) Uani 0.511(5) 1 d PD A 1
N3 N -0.4597(6) 0.7868(7) 1.1896(6) 0.0331(16) Uani 0.511(5) 1 d PD A 1
C7 C -0.4658(10) 0.8355(9) 1.3131(7) 0.044(2) Uani 0.511(5) 1 d PD A 1
H7A H -0.4647 0.7624 1.3355 0.066 Uiso 0.511(5) 1 calc PR A 1
H7B H -0.5475 0.8674 1.3172 0.066 Uiso 0.511(5) 1 calc PR A 1
H7C H -0.3893 0.9083 1.3669 0.066 Uiso 0.511(5) 1 calc PR A 1
C8 C -0.5937(8) 0.7171(9) 1.0950(8) 0.045(2) Uani 0.511(5) 1 d PD A 1
H8A H -0.6556 0.7764 1.1081 0.067 Uiso 0.511(5) 1 calc PR A 1
H8B H -0.6282 0.6358 1.0987 0.067 Uiso 0.511(5) 1 calc PR A 1
H8C H -0.5833 0.6944 1.0175 0.067 Uiso 0.511(5) 1 calc PR A 1
C14 C -0.3435(6) 0.8149(6) 1.1601(4) 0.0640(17) Uani 0.489(5) 1 d PD A 2
N13 N -0.3935(7) 0.6906(7) 1.1639(6) 0.0389(18) Uani 0.489(5) 1 d PD A 2
C17 C -0.3288(9) 0.6232(9) 1.2342(9) 0.043(2) Uani 0.489(5) 1 d PD A 2
H17A H -0.2340 0.6637 1.2698 0.064 Uiso 0.489(5) 1 calc PR A 2
H17B H -0.3413 0.5285 1.1824 0.064 Uiso 0.489(5) 1 calc PR A 2
H17C H -0.3688 0.6335 1.2961 0.064 Uiso 0.489(5) 1 calc PR A 2
C18 C -0.5278(9) 0.6053(9) 1.0701(9) 0.045(2) Uani 0.489(5) 1 d PD A 2
H18A H -0.5767 0.6619 1.0430 0.067 Uiso 0.489(5) 1 calc PR A 2
H18B H -0.5798 0.5653 1.1047 0.067 Uiso 0.489(5) 1 calc PR A 2
H18C H -0.5118 0.5349 1.0034 0.067 Uiso 0.489(5) 1 calc PR A 2
N4 N -0.3972(4) 0.8163(4) 0.8456(3) 0.0389(8) Uani 1 1 d . . .
N5 N -0.3297(4) 0.7886(4) 0.6795(3) 0.0457(9) Uani 1 1 d . . .
N6 N -0.5583(4) 0.7428(3) 0.6560(3) 0.0351(7) Uani 1 1 d . . .
C1 C -0.4312(5) 0.9149(4) 1.0342(4) 0.0426(11) Uani 1 1 d . . .
C2 C -0.4568(4) 0.9056(4) 0.9140(4) 0.0392(10) Uani 1 1 d . A .
N7 N -0.5252(4) 0.9893(4) 0.8817(4) 0.0427(10) Uani 0.50 1 d P . 1
C3 C -0.5252(4) 0.9893(4) 0.8817(4) 0.0427(10) Uani 0.50 1 d P . 2
H3 H -0.5424 0.9824 0.8047 0.051 Uiso 0.50 1 calc PR . 2
C5 C -0.1310(5) 0.9733(5) 1.2295(5) 0.0478(11) Uani 1 1 d . A .
H5A H -0.0695 0.9223 1.1963 0.072 Uiso 1 1 calc R . .
H5B H -0.0818 1.0472 1.3064 0.072 Uiso 1 1 calc R . .
H5C H -0.1757 1.0084 1.1766 0.072 Uiso 1 1 calc R . .
C6 C -0.2184(11) 0.9205(10) 1.3757(9) 0.045(3) Uani 0.474(14) 1 d P A 1
H6A H -0.3051 0.8954 1.3826 0.067 Uiso 0.474(14) 1 calc PR A 1
H6B H -0.1841 1.0165 1.4233 0.067 Uiso 0.474(14) 1 calc PR A 1
H6C H -0.1571 0.8728 1.4036 0.067 Uiso 0.474(14) 1 calc PR A 1
C16 C -0.1807(12) 0.8223(12) 1.3205(10) 0.062(3) Uani 0.526(14) 1 d P A 2
H16A H -0.2492 0.7484 1.3068 0.093 Uiso 0.526(14) 1 calc PR A 2
H16B H -0.1548 0.8886 1.4028 0.093 Uiso 0.526(14) 1 calc PR A 2
H16C H -0.1034 0.7887 1.3029 0.093 Uiso 0.526(14) 1 calc PR A 2
C9 C -0.4312(4) 0.7839(4) 0.7255(4) 0.0357(9) Uani 1 1 d . A .
C10 C -0.1939(6) 0.8577(8) 0.7591(5) 0.079(2) Uani 1 1 d . A .
H10A H -0.1977 0.9304 0.8311 0.119 Uiso 1 1 calc R . .
H10B H -0.1452 0.8939 0.7200 0.119 Uiso 1 1 calc R . .
H10C H -0.1486 0.7947 0.7791 0.119 Uiso 1 1 calc R . .
C11 C -0.3402(5) 0.7016(6) 0.5555(4) 0.0558(13) Uani 1 1 d . A .
H11A H -0.4199 0.6303 0.5200 0.084 Uiso 1 1 calc R . .
H11B H -0.2620 0.6627 0.5536 0.084 Uiso 1 1 calc R . .
H11C H -0.3456 0.7544 0.5114 0.084 Uiso 1 1 calc R . .
C12 C -0.6633(5) 0.6838(5) 0.6896(4) 0.0463(11) Uani 1 1 d . A .
H12A H -0.6218 0.6626 0.7538 0.069 Uiso 1 1 calc R . .
H12B H -0.7185 0.6025 0.6216 0.069 Uiso 1 1 calc R . .
H12C H -0.7183 0.7478 0.7154 0.069 Uiso 1 1 calc R . .
C13 C -0.6074(6) 0.7712(5) 0.5521(5) 0.0515(12) Uani 1 1 d . A .
H13A H -0.5372 0.8331 0.5513 0.077 Uiso 1 1 calc R . .
H13B H -0.6847 0.8110 0.5578 0.077 Uiso 1 1 calc R . .
H13C H -0.6324 0.6881 0.4794 0.077 Uiso 1 1 calc R . .
N21 N -0.8266(8) 0.8514(8) 0.9498(6) 0.078(2) Uani 0.75 1 d P . .
C21 C -0.8766(6) 0.7412(7) 0.9018(6) 0.0474(15) Uani 0.75 1 d P . .
C22 C -0.9418(6) 0.5963(6) 0.8370(6) 0.0416(13) Uani 0.75 1 d P . .
H22A H -1.0379 0.5860 0.8193 0.062 Uiso 0.75 1 calc PR . .
H22B H -0.9099 0.5519 0.8858 0.062 Uiso 0.75 1 calc PR . .
H22C H -0.9202 0.5564 0.7635 0.062 Uiso 0.75 1 calc PR . .
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'
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
N4 Cu1 N1 80.66(16) . .
N4 Cu1 Cl1 158.23(12) . .
N1 Cu1 Cl1 97.25(13) . .
N4 Cu1 Cl2 94.12(11) . .
N1 Cu1 Cl2 151.65(12) . .
Cl1 Cu1 Cl2 97.40(6) . .
Cl3 Cu2 Cl3 180.00(7) 2_566 .
C1 N1 C4 120.1(4) . .
C1 N1 Cu1 115.2(3) . .
C4 N1 Cu1 124.3(4) . .
C4 N2 C16 115.0(6) . .
C4 N2 C5 121.8(4) . .
C16 N2 C5 116.0(6) . .
C4 N2 C6 121.6(5) . .
C16 N2 C6 47.3(6) . .
C5 N2 C6 113.0(5) . .
N2 C4 N1 122.1(4) . .
N2 C4 N3 119.5(5) . .
N1 C4 N3 112.3(5) . .
C4 N3 C7 124.4(6) . .
C4 N3 C8 121.2(6) . .
C7 N3 C8 113.9(7) . .
C17 N13 C18 113.2(7) . .
N13 C17 H17A 109.5 . .
N13 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
N13 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
N13 C18 H18A 109.5 . .
N13 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
N13 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C2 N4 C9 118.7(4) . .
C2 N4 Cu1 115.0(3) . .
C9 N4 Cu1 122.7(3) . .
C9 N5 C10 119.7(4) . .
C9 N5 C11 123.3(4) . .
C10 N5 C11 115.4(4) . .
C9 N6 C12 120.8(4) . .
C9 N6 C13 123.1(4) . .
C12 N6 C13 115.4(4) . .
N1 C1 C3 124.9(4) . 2_477
N1 C1 N7 124.9(4) . 2_477
C3 C1 N7 0.0(3) 2_477 2_477
N1 C1 C2 114.2(4) . .
C3 C1 C2 120.7(4) 2_477 .
N7 C1 C2 120.7(4) 2_477 .
N4 C2 N7 124.9(4) . .
N4 C2 C1 113.9(4) . .
N7 C2 C1 120.9(4) . .
C2 N7 C1 118.4(4) . 2_477
N2 C5 H5A 109.5 . .
N2 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
N2 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
N2 C6 H6A 109.5 . .
N2 C6 H6B 109.5 . .
N2 C6 H6C 109.5 . .
N2 C16 H16A 109.5 . .
N2 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
N2 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
N6 C9 N5 120.9(4) . .
N6 C9 N4 121.7(4) . .
N5 C9 N4 117.4(4) . .
N5 C10 H10A 109.5 . .
N5 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
N5 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
N5 C11 H11A 109.5 . .
N5 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
N5 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
N6 C12 H12A 109.5 . .
N6 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
N6 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
N6 C13 H13A 109.5 . .
N6 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
N6 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
N21 C21 C22 179.1(7) . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N4 1.977(4) .
Cu1 N1 1.985(4) .
Cu1 Cl1 2.2283(15) .
Cu1 Cl2 2.2422(17) .
Cu2 Cl3 2.1070(15) 2_566
Cu2 Cl3 2.1070(15) .
N1 C1 1.338(6) .
N1 C4 1.387(6) .
N2 C4 1.279(6) .
N2 C16 1.437(11) .
N2 C5 1.482(6) .
N2 C6 1.534(10) .
C4 N3 1.404(8) .
N3 C7 1.473(9) .
N3 C8 1.495(10) .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
N13 C17 1.470(10) .
N13 C18 1.520(10) .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
N4 C2 1.349(5) .
N4 C9 1.375(5) .
N5 C9 1.343(5) .
N5 C10 1.448(7) .
N5 C11 1.457(6) .
N6 C9 1.320(6) .
N6 C12 1.464(6) .
N6 C13 1.475(6) .
C1 C3 1.379(6) 2_477
C1 N7 1.379(6) 2_477
C1 C2 1.457(6) .
C2 N7 1.351(6) .
N7 C1 1.379(6) 2_477
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C5 H5C 0.9600 .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
N21 C21 1.117(9) .
C21 C22 1.468(9) .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N4 Cu1 N1 C1 -0.5(3) . .
Cl1 Cu1 N1 C1 157.6(3) . .
Cl2 Cu1 N1 C1 -81.8(4) . .
N4 Cu1 N1 C4 -173.3(4) . .
Cl1 Cu1 N1 C4 -15.2(4) . .
Cl2 Cu1 N1 C4 105.4(4) . .
C16 N2 C4 N1 -147.6(7) . .
C5 N2 C4 N1 1.5(9) . .
C6 N2 C4 N1 158.6(6) . .
C16 N2 C4 N3 62.0(9) . .
C5 N2 C4 N3 -149.0(5) . .
C6 N2 C4 N3 8.2(9) . .
C1 N1 C4 N2 -85.4(7) . .
Cu1 N1 C4 N2 87.1(6) . .
C1 N1 C4 N3 66.9(6) . .
Cu1 N1 C4 N3 -120.6(5) . .
N2 C4 N3 C7 2.2(11) . .
N1 C4 N3 C7 -150.9(7) . .
N2 C4 N3 C8 174.8(7) . .
N1 C4 N3 C8 21.7(9) . .
N1 Cu1 N4 C2 -6.0(3) . .
Cl1 Cu1 N4 C2 -92.1(4) . .
Cl2 Cu1 N4 C2 146.0(3) . .
N1 Cu1 N4 C9 -164.1(3) . .
Cl1 Cu1 N4 C9 109.7(4) . .
Cl2 Cu1 N4 C9 -12.2(3) . .
C4 N1 C1 C3 -6.0(7) . 2_477
Cu1 N1 C1 C3 -179.1(3) . 2_477
C4 N1 C1 N7 -6.0(7) . 2_477
Cu1 N1 C1 N7 -179.1(3) . 2_477
C4 N1 C1 C2 179.6(4) . .
Cu1 N1 C1 C2 6.4(5) . .
C9 N4 C2 N7 -15.4(6) . .
Cu1 N4 C2 N7 -174.5(3) . .
C9 N4 C2 C1 170.1(4) . .
Cu1 N4 C2 C1 10.9(4) . .
N1 C1 C2 N4 -11.4(5) . .
C3 C1 C2 N4 173.9(4) 2_477 .
N7 C1 C2 N4 173.9(4) 2_477 .
N1 C1 C2 N7 173.9(4) . .
C3 C1 C2 N7 -0.9(7) 2_477 .
N7 C1 C2 N7 -0.9(7) 2_477 .
N4 C2 N7 C1 -173.3(4) . 2_477
C1 C2 N7 C1 0.8(7) . 2_477
C12 N6 C9 N5 154.3(4) . .
C13 N6 C9 N5 -35.3(6) . .
C12 N6 C9 N4 -22.1(6) . .
C13 N6 C9 N4 148.3(4) . .
C10 N5 C9 N6 168.2(5) . .
C11 N5 C9 N6 -26.9(7) . .
C10 N5 C9 N4 -15.3(7) . .
C11 N5 C9 N4 149.6(5) . .
C2 N4 C9 N6 -52.2(6) . .
Cu1 N4 C9 N6 105.2(4) . .
C2 N4 C9 N5 131.2(4) . .
Cu1 N4 C9 N5 -71.3(5) . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.172 0.791 0.277 61 23 ' '
2 0.828 0.209 0.723 61 23 ' '
