#------------------------------------------------------------------------------
#$Date: 2021-10-24 20:53:08 +0300 (Sun, 24 Oct 2021) $
#$Revision: 270074 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/76/4307644.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_4307644
loop_
_publ_author_name
'Frank B. Johansson'
'Andrew D. Bond'
'Christine J. McKenzie'
_publ_contact_author_address
;
 University of Southern Denmark
 Department of Physics and Chemistry
 Campusvej 55
 5230 Odense
 Denmark
;
_publ_contact_author_email       adb@chem.sdu.dk
_publ_contact_author_fax         '+45 6615 8780'
_publ_contact_author_name        'Andrew D. Bond'
_publ_contact_author_phone       '+45 6650 2545'
_publ_section_title
;
Functional Tetrametallic Linker Modules for Coordination Polymers and
Metal-Organic Frameworks
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2224
_journal_page_last               2236
_journal_paper_doi               10.1021/ic062131s
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety
;
 C64 H60 Cl4 Cu4 N12 O2 2+
;
_chemical_formula_sum            'C64 H60 Cl4 Cu4 N12 O2'
_chemical_formula_weight         1768.64
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2y'
_symmetry_space_group_name_H-M   'I 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 105.34(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.869(3)
_cell_length_b                   27.292(5)
_cell_length_c                   12.241(4)
_cell_measurement_reflns_used    3677
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.94
_cell_measurement_theta_min      2.87
_cell_volume                     3823.9(18)
_computing_cell_refinement       'TwinSolve v.1.60 (Svensson, 2005)'
_computing_data_collection       'SMART v.5.628  (Bruker, 2002)'
_computing_data_reduction        'TwinSolve v.1.60'
_computing_molecular_graphics    'SHELXTL v.6.10'
_computing_publication_material  'SHELXTL v.6.10'
_computing_structure_refinement  'SHELXTL v.6.10'
_computing_structure_solution    'SHELXTL v.6.10 (Sheldrick, 2000)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.936
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_device_type  'Bruker SMART1000 CCD'
_diffrn_measurement_method       'thin-slice ω scans'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_source
;
 Beamline I711 at the MAX-II storage ring: MAX-Lab, Lund, Sweden
;
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.8970
_diffrn_reflns_av_R_equivalents  0.0668
_diffrn_reflns_av_sigmaI/netI    0.1001
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5658
_diffrn_reflns_theta_full        31.90
_diffrn_reflns_theta_max         31.90
_diffrn_reflns_theta_min         2.37
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.107
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_correction_T_min  0.875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TwinSolve v.1.60 (Svensson, 2005)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1780
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.723
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         3142
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.951
_refine_ls_R_factor_all          0.1078
_refine_ls_R_factor_gt           0.0689
_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)+(0.1115P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1810
_refine_ls_wR_factor_ref         0.1948
_reflns_number_gt                1859
_reflns_number_total             3142
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic062131ssi20061110_025004_5.cif
_cod_data_source_block           3_squeezed
_cod_depositor_comments
;

2021-10-24
Formula fixed to be consistent with given Z
                 miguel
;
_cod_original_formula_sum            'C64 H60 Cl10 Cu4 N12 O2 Zn2'
_cod_original_formula_weight         1768.64
_cod_original_formula_moiety
;
 C64 H60 Cl4 Cu4 N12 O2 2+, Cl6 Zn2 2-
;
_cod_original_cell_volume        3823.9(17)
_cod_original_sg_symbol_H-M      'I 2/m'
_cod_database_code               4307644
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'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 0.11825(8) 0.29061(3) 0.16488(8) 0.0419(3) Uani 1 1 d . . .
Cl1 Cl 0.21133(19) 0.23402(7) 0.08268(18) 0.0562(6) Uani 1 1 d . . .
O1 O 0.0000 0.3190(2) 0.0000 0.0394(16) Uani 1 2 d S . .
N1 N 0.0117(6) 0.2443(2) 0.2142(6) 0.0517(17) Uani 1 1 d . . .
N2 N 0.0502(5) 0.3394(2) 0.2587(5) 0.0414(14) Uani 1 1 d . . .
N3 N 0.2332(6) 0.3444(2) 0.1679(6) 0.0503(16) Uani 1 1 d . . .
C1 C -0.0195(8) 0.1988(3) 0.1674(8) 0.057(2) Uani 1 1 d . . .
H1A H 0.0113 0.1868 0.1084 0.069 Uiso 1 1 calc R . .
C2 C -0.1003(9) 0.1700(4) 0.2105(10) 0.077(3) Uani 1 1 d . . .
H2A H -0.1230 0.1385 0.1795 0.093 Uiso 1 1 calc R . .
C3 C -0.1431(9) 0.1868(4) 0.2921(12) 0.088(4) Uani 1 1 d . . .
H3A H -0.1954 0.1673 0.3203 0.105 Uiso 1 1 calc R . .
C4 C -0.1113(8) 0.2339(4) 0.3379(10) 0.076(3) Uani 1 1 d . . .
H4A H -0.1428 0.2462 0.3962 0.091 Uiso 1 1 calc R . .
C5 C -0.0353(7) 0.2614(3) 0.2978(7) 0.049(2) Uani 1 1 d . . .
C6 C 0.0082(7) 0.3102(3) 0.3428(7) 0.050(2) Uani 1 1 d . . .
H6A H 0.0730 0.3060 0.4122 0.061 Uiso 1 1 calc R . .
H6B H -0.0554 0.3282 0.3638 0.061 Uiso 1 1 calc R . .
C7 C 0.1443(8) 0.3746(3) 0.3095(8) 0.057(2) Uani 1 1 d . . .
H7A H 0.1095 0.4064 0.3222 0.068 Uiso 1 1 calc R . .
H7B H 0.1902 0.3620 0.3839 0.068 Uiso 1 1 calc R . .
C8 C 0.2221(7) 0.3820(3) 0.2348(8) 0.056(2) Uani 1 1 d . . .
C9 C 0.2897(10) 0.4246(4) 0.2329(13) 0.105(5) Uani 1 1 d . . .
H9A H 0.2809 0.4514 0.2795 0.126 Uiso 1 1 calc R . .
C10 C 0.3612(12) 0.4292(5) 0.1725(16) 0.135(6) Uani 1 1 d . . .
H10A H 0.4068 0.4580 0.1756 0.162 Uiso 1 1 calc R . .
C11 C 0.3702(10) 0.3906(5) 0.1022(14) 0.111(5) Uani 1 1 d . . .
H11A H 0.4224 0.3929 0.0555 0.133 Uiso 1 1 calc R . .
C12 C 0.3051(8) 0.3490(3) 0.0991(8) 0.065(2) Uani 1 1 d . . .
H12A H 0.3104 0.3233 0.0484 0.078 Uiso 1 1 calc R . .
C13 C -0.0555(7) 0.3656(3) 0.1840(6) 0.0441(18) Uani 1 1 d . . .
H13A H -0.0877 0.3883 0.2312 0.053 Uiso 1 1 calc R . .
H13B H -0.1166 0.3411 0.1510 0.053 Uiso 1 1 calc R . .
C14 C 0.0000 0.3679(3) 0.0000 0.038(2) Uani 1 2 d S . .
C15 C -0.0254(6) 0.3944(2) 0.0883(6) 0.0370(16) Uani 1 1 d . . .
C16 C -0.0255(6) 0.4454(2) 0.0876(6) 0.0408(17) Uani 1 1 d . . .
H16A H -0.0434 0.4624 0.1487 0.049 Uiso 1 1 calc R . .
C17 C 0.0000 0.4728(3) 0.0000 0.029(2) Uani 1 2 d S . .
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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
N1 Cu1 N3 161.1(3) . . ?
N1 Cu1 N2 82.3(2) . . ?
N3 Cu1 N2 83.2(3) . . ?
N1 Cu1 O1 101.2(2) . . ?
N3 Cu1 O1 91.4(2) . . ?
N2 Cu1 O1 91.89(19) . . ?
N1 Cu1 Cl1 97.2(2) . . ?
N3 Cu1 Cl1 95.6(2) . . ?
N2 Cu1 Cl1 172.47(18) . . ?
O1 Cu1 Cl1 95.57(11) . . ?
N1 Cu1 Cu1 88.58(19) . 2 ?
N3 Cu1 Cu1 107.02(19) . 2 ?
N2 Cu1 Cu1 105.71(17) . 2 ?
O1 Cu1 Cu1 20.01(13) . 2 ?
Cl1 Cu1 Cu1 81.77(6) . 2 ?
N1 Cu1 Cl1 58.82(19) . 2 ?
N3 Cu1 Cl1 136.56(18) . 2 ?
N2 Cu1 Cl1 101.33(17) . 2 ?
O1 Cu1 Cl1 45.68(12) . 2 ?
Cl1 Cu1 Cl1 84.70(8) . 2 ?
Cu1 Cu1 Cl1 29.84(3) 2 2 ?
C14 O1 Cu1 110.01(13) . 2 ?
C14 O1 Cu1 110.01(13) . . ?
Cu1 O1 Cu1 140.0(3) 2 . ?
C5 N1 C1 120.0(7) . . ?
C5 N1 Cu1 115.3(5) . . ?
C1 N1 Cu1 124.6(6) . . ?
C7 N2 C6 114.2(6) . . ?
C7 N2 C13 111.1(5) . . ?
C6 N2 C13 107.0(5) . . ?
C7 N2 Cu1 106.9(5) . . ?
C6 N2 Cu1 106.9(4) . . ?
C13 N2 Cu1 110.6(4) . . ?
C8 N3 C12 119.2(8) . . ?
C8 N3 Cu1 113.4(5) . . ?
C12 N3 Cu1 126.7(6) . . ?
N1 C1 C2 118.0(9) . . ?
N1 C1 H1A 121.0 . . ?
C2 C1 H1A 121.0 . . ?
C3 C2 C1 120.9(9) . . ?
C3 C2 H2A 119.5 . . ?
C1 C2 H2A 119.5 . . ?
C2 C3 C4 120.2(9) . . ?
C2 C3 H3A 119.9 . . ?
C4 C3 H3A 119.9 . . ?
C5 C4 C3 119.4(10) . . ?
C5 C4 H4A 120.3 . . ?
C3 C4 H4A 120.3 . . ?
C4 C5 N1 121.4(8) . . ?
C4 C5 C6 124.1(8) . . ?
N1 C5 C6 114.4(7) . . ?
C5 C6 N2 111.9(6) . . ?
C5 C6 H6A 109.2 . . ?
N2 C6 H6A 109.2 . . ?
C5 C6 H6B 109.2 . . ?
N2 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
C8 C7 N2 110.8(7) . . ?
C8 C7 H7A 109.5 . . ?
N2 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
N2 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
N3 C8 C9 118.2(9) . . ?
N3 C8 C7 116.9(7) . . ?
C9 C8 C7 124.9(9) . . ?
C10 C9 C8 123.9(12) . . ?
C10 C9 H9A 118.1 . . ?
C8 C9 H9A 118.1 . . ?
C9 C10 C11 117.5(12) . . ?
C9 C10 H10A 121.3 . . ?
C11 C10 H10A 121.3 . . ?
C12 C11 C10 120.9(12) . . ?
C12 C11 H11A 119.6 . . ?
C10 C11 H11A 119.6 . . ?
N3 C12 C11 120.4(11) . . ?
N3 C12 H12A 119.8 . . ?
C11 C12 H12A 119.8 . . ?
N2 C13 C15 112.3(6) . . ?
N2 C13 H13A 109.2 . . ?
C15 C13 H13A 109.2 . . ?
N2 C13 H13B 109.2 . . ?
C15 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
O1 C14 C15 121.2(4) . . ?
O1 C14 C15 121.2(4) . 2 ?
C15 C14 C15 117.6(9) . 2 ?
C16 C15 C14 120.9(7) . . ?
C16 C15 C13 121.3(6) . . ?
C14 C15 C13 117.9(6) . . ?
C15 C16 C17 122.5(7) . . ?
C15 C16 H16A 118.8 . . ?
C17 C16 H16A 118.8 . . ?
C16 C17 C16 115.7(8) . 2 ?
C16 C17 C17 122.1(4) . 5_565 ?
C16 C17 C17 122.1(4) 2 5_565 ?
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 N1 1.991(7) . ?
Cu1 N3 1.997(7) . ?
Cu1 N2 2.059(6) . ?
Cu1 O1 2.269(2) . ?
Cu1 Cl1 2.282(2) . ?
Cu1 Cu1 4.264(3) 2 ?
Cu1 Cl1 4.539(3) 2 ?
O1 C14 1.333(11) . ?
O1 Cu1 2.269(2) 2 ?
N1 C5 1.370(10) . ?
N1 C1 1.376(10) . ?
N2 C7 1.479(10) . ?
N2 C6 1.490(9) . ?
N2 C13 1.520(9) . ?
N3 C8 1.340(10) . ?
N3 C12 1.355(10) . ?
C1 C2 1.445(13) . ?
C1 H1A 0.950 . ?
C2 C3 1.317(15) . ?
C2 H2A 0.950 . ?
C3 C4 1.411(15) . ?
C3 H3A 0.950 . ?
C4 C5 1.361(12) . ?
C4 H4A 0.950 . ?
C5 C6 1.481(11) . ?
C6 H6A 0.990 . ?
C6 H6B 0.990 . ?
C7 C8 1.476(12) . ?
C7 H7A 0.990 . ?
C7 H7B 0.990 . ?
C8 C9 1.417(12) . ?
C9 C10 1.271(18) . ?
C9 H9A 0.950 . ?
C10 C11 1.382(19) . ?
C10 H10A 0.950 . ?
C11 C12 1.366(14) . ?
C11 H11A 0.950 . ?
C12 H12A 0.950 . ?
C13 C15 1.531(10) . ?
C13 H13A 0.990 . ?
C13 H13B 0.990 . ?
C14 C15 1.398(8) . ?
C14 C15 1.398(8) 2 ?
C15 C16 1.393(9) . ?
C16 C17 1.403(8) . ?
C16 H16A 0.950 . ?
C17 C16 1.403(8) 2 ?
C17 C17 1.485(16) 5_565 ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Cu1 O1 C14 128.0(2) . . . . ?
N3 Cu1 O1 C14 -37.7(2) . . . . ?
N2 Cu1 O1 C14 45.47(16) . . . . ?
Cl1 Cu1 O1 C14 -133.49(6) . . . . ?
Cu1 Cu1 O1 C14 180.0 2 . . . ?
Cl1 Cu1 O1 C14 149.51(8) 2 . . . ?
N1 Cu1 O1 Cu1 -52.0(2) . . . 2 ?
N3 Cu1 O1 Cu1 142.3(2) . . . 2 ?
N2 Cu1 O1 Cu1 -134.53(16) . . . 2 ?
Cl1 Cu1 O1 Cu1 46.51(6) . . . 2 ?
Cl1 Cu1 O1 Cu1 -30.49(8) 2 . . 2 ?
N3 Cu1 N1 C5 28.5(11) . . . . ?
N2 Cu1 N1 C5 -11.8(5) . . . . ?
O1 Cu1 N1 C5 -102.2(5) . . . . ?
Cl1 Cu1 N1 C5 160.7(5) . . . . ?
Cu1 Cu1 N1 C5 -117.8(5) 2 . . . ?
Cl1 Cu1 N1 C5 -120.0(6) 2 . . . ?
N3 Cu1 N1 C1 -154.2(7) . . . . ?
N2 Cu1 N1 C1 165.6(6) . . . . ?
O1 Cu1 N1 C1 75.2(6) . . . . ?
Cl1 Cu1 N1 C1 -22.0(6) . . . . ?
Cu1 Cu1 N1 C1 59.5(6) 2 . . . ?
Cl1 Cu1 N1 C1 57.3(6) 2 . . . ?
N1 Cu1 N2 C7 146.6(5) . . . . ?
N3 Cu1 N2 C7 -21.2(5) . . . . ?
O1 Cu1 N2 C7 -112.3(5) . . . . ?
Cu1 Cu1 N2 C7 -127.0(4) 2 . . . ?
Cl1 Cu1 N2 C7 -157.4(4) 2 . . . ?
N1 Cu1 N2 C6 23.9(5) . . . . ?
N3 Cu1 N2 C6 -143.9(5) . . . . ?
O1 Cu1 N2 C6 124.9(5) . . . . ?
Cu1 Cu1 N2 C6 110.3(5) 2 . . . ?
Cl1 Cu1 N2 C6 79.9(5) 2 . . . ?
N1 Cu1 N2 C13 -92.3(4) . . . . ?
N3 Cu1 N2 C13 99.9(4) . . . . ?
O1 Cu1 N2 C13 8.7(4) . . . . ?
Cu1 Cu1 N2 C13 -6.0(4) 2 . . . ?
Cl1 Cu1 N2 C13 -36.3(4) 2 . . . ?
N1 Cu1 N3 C8 -33.4(11) . . . . ?
N2 Cu1 N3 C8 6.7(6) . . . . ?
O1 Cu1 N3 C8 98.5(5) . . . . ?
Cl1 Cu1 N3 C8 -165.8(5) . . . . ?
Cu1 Cu1 N3 C8 111.1(5) 2 . . . ?
Cl1 Cu1 N3 C8 106.0(5) 2 . . . ?
N1 Cu1 N3 C12 156.7(7) . . . . ?
N2 Cu1 N3 C12 -163.1(7) . . . . ?
O1 Cu1 N3 C12 -71.4(7) . . . . ?
Cl1 Cu1 N3 C12 24.3(7) . . . . ?
Cu1 Cu1 N3 C12 -58.8(7) 2 . . . ?
Cl1 Cu1 N3 C12 -63.9(7) 2 . . . ?
C5 N1 C1 C2 -1.1(11) . . . . ?
Cu1 N1 C1 C2 -178.3(6) . . . . ?
N1 C1 C2 C3 0.1(14) . . . . ?
C1 C2 C3 C4 0.8(16) . . . . ?
C2 C3 C4 C5 -0.8(16) . . . . ?
C3 C4 C5 N1 -0.3(14) . . . . ?
C3 C4 C5 C6 -177.2(9) . . . . ?
C1 N1 C5 C4 1.3(12) . . . . ?
Cu1 N1 C5 C4 178.7(7) . . . . ?
C1 N1 C5 C6 178.4(7) . . . . ?
Cu1 N1 C5 C6 -4.2(8) . . . . ?
C4 C5 C6 N2 -157.7(8) . . . . ?
N1 C5 C6 N2 25.2(9) . . . . ?
C7 N2 C6 C5 -150.6(7) . . . . ?
C13 N2 C6 C5 86.0(7) . . . . ?
Cu1 N2 C6 C5 -32.6(7) . . . . ?
C6 N2 C7 C8 149.6(7) . . . . ?
C13 N2 C7 C8 -89.2(7) . . . . ?
Cu1 N2 C7 C8 31.5(7) . . . . ?
C12 N3 C8 C9 -1.9(12) . . . . ?
Cu1 N3 C8 C9 -172.6(8) . . . . ?
C12 N3 C8 C7 -178.9(7) . . . . ?
Cu1 N3 C8 C7 10.4(9) . . . . ?
N2 C7 C8 N3 -29.0(10) . . . . ?
N2 C7 C8 C9 154.2(9) . . . . ?
N3 C8 C9 C10 -0.9(19) . . . . ?
C7 C8 C9 C10 175.8(14) . . . . ?
C8 C9 C10 C11 2(2) . . . . ?
C9 C10 C11 C12 -1(2) . . . . ?
C8 N3 C12 C11 3.4(13) . . . . ?
Cu1 N3 C12 C11 172.7(8) . . . . ?
C10 C11 C12 N3 -2.2(18) . . . . ?
C7 N2 C13 C15 58.5(8) . . . . ?
C6 N2 C13 C15 -176.1(6) . . . . ?
Cu1 N2 C13 C15 -60.0(6) . . . . ?
Cu1 O1 C14 C15 126.5(3) 2 . . . ?
Cu1 O1 C14 C15 -53.5(3) . . . . ?
Cu1 O1 C14 C15 -53.5(3) 2 . . 2 ?
Cu1 O1 C14 C15 126.5(3) . . . 2 ?
O1 C14 C15 C16 -179.9(5) . . . . ?
C15 C14 C15 C16 0.1(5) 2 . . . ?
O1 C14 C15 C13 -1.1(7) . . . . ?
C15 C14 C15 C13 178.9(7) 2 . . . ?
N2 C13 C15 C16 -110.4(7) . . . . ?
N2 C13 C15 C14 70.9(8) . . . . ?
C14 C15 C16 C17 -0.3(10) . . . . ?
C13 C15 C16 C17 -179.0(6) . . . . ?
C15 C16 C17 C16 0.1(5) . . . 2 ?
C15 C16 C17 C17 -179.9(5) . . . 5_565 ?
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
1 -0.014 0.000 0.003 550 104
2 -0.019 0.500 0.497 550 104
