#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:47:46 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179394 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/91/4329181.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_4329181
loop_
_publ_author_name
'Phuong V. Dau'
'Min Kim'
'Sergio J. Garibay'
'Frédéric H. L. Münch'
'Curtis E. Moore'
'Seth M. Cohen'
_publ_section_title
;
 Single-Atom Ligand Changes Affect Breathing in an Extended Metal-Organic
 Framework
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5671
_journal_page_last               5676
_journal_paper_doi               10.1021/ic202683s
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C36 H16 N2 O8 Zn2'
_chemical_formula_sum            'C36 H16 N2 O8 Zn2'
_chemical_formula_weight         734.87
_chemical_name_common            DMOF-1-bpdc-6EtOAc
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           123
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4 2'
_symmetry_space_group_name_H-M   'P 4/m m m'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   15.210(3)
_cell_length_b                   15.210(3)
_cell_length_c                   9.6282(19)
_cell_measurement_reflns_used    2761
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      22.29
_cell_measurement_theta_min      2.50
_cell_volume                     2227.4(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0328
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            872
_diffrn_reflns_theta_full        22.30
_diffrn_reflns_theta_max         22.30
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    0.561
_exptl_absorpt_correction_T_max  0.9461
_exptl_absorpt_correction_T_min  0.9206
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.553
_exptl_crystal_description       block
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
Squeeze found 288 electrons that can be accounted to 6 ethyl acetate molecules.
No hydrogen atoms was added to C6 and C7 because of the highly disorders of 
dabco ligands. The value of sine(theta_max)/wavelength is less than 0.550 due 
to the quality of the crystal. Since the single X-ray structure information 
was to show the overall similar framework of DMOF-1-bpdc to the parent DMOF, 
attempt to collect another another structure to improve the value of 
sine(the_max)/wavelength is unnecessary.
;
_refine_diff_density_max         1.195
_refine_diff_density_min         -1.422
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.912
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     51
_refine_ls_number_reflns         872
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.912
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0655
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1930
_refine_ls_wR_factor_ref         0.1989
_reflns_number_gt                774
_reflns_number_total             872
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202683s_si_003_3.cif
_cod_data_source_block           DMOF-1-bpdc
_cod_original_cell_volume        2227.5(7)
_cod_database_code               4329181
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x, z'
'y, -x, z'
'x, -y, -z'
'-x, y, -z'
'-x, -y, z'
'y, x, -z'
'-y, -x, -z'
'-x, -y, -z'
'y, -x, -z'
'-y, x, -z'
'-x, y, z'
'x, -y, z'
'x, y, -z'
'-y, -x, z'
'y, x, 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_group
O1 O -0.0167(9) 0.1317(3) 0.3852(5) 0.034(4) Uani 0.50 1 d P .
C1 C 0.0000 0.1687(5) 0.5000 0.0360(18) Uani 1 4 d S .
C2 C 0.0000 0.2673(4) 0.5000 0.0389(19) Uani 1 4 d S .
C5 C 0.0000 0.4517(5) 0.5000 0.054(2) Uani 1 4 d S .
N2 N 0.0000 0.0000 0.1294(9) 0.0196(18) Uani 1 8 d S .
C6 C -0.0253(7) 0.0883(8) 0.0749(14) 0.043(6) Uani 0.33 1 d P 2
C7 C 0.0654(16) 0.0654(16) 0.081(3) 0.043(6) Uani 0.33 2 d SP 1
Zn1 Zn 0.0000 0.0000 0.34791(9) 0.0202(6) Uani 1 8 d S .
C3 C 0.0000 0.3138(4) 0.3838(7) 0.109(4) Uani 1 2 d S .
H3 H 0.0000 0.2835 0.2975 0.130 Uiso 1 2 calc SR .
C4 C 0.0000 0.4045(5) 0.3832(8) 0.110(4) Uani 1 2 d S .
H4 H 0.0000 0.4344 0.2966 0.132 Uiso 1 2 calc SR .
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'
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
O1 O1 C1 78.4(6) 12 .
O1 O1 Zn1 82.9(4) 12 .
C1 O1 Zn1 124.2(5) . .
O1 C1 O1 23.2(12) . 12
O1 C1 O1 127.3(7) . 5_556
O1 C1 O1 121.7(8) 12 5_556
O1 C1 O1 121.7(8) . 14_556
O1 C1 O1 127.3(7) 12 14_556
O1 C1 O1 23.2(12) 5_556 14_556
O1 C1 C2 116.3(4) . .
O1 C1 C2 116.4(4) 12 .
O1 C1 C2 116.4(4) 5_556 .
O1 C1 C2 116.3(4) 14_556 .
C3 C2 C3 115.4(7) 5_556 .
C3 C2 C1 122.3(4) 5_556 .
C3 C2 C1 122.3(4) . .
C4 C5 C4 114.9(9) 5_556 .
C4 C5 C5 122.5(4) 5_556 9_566
C4 C5 C5 122.5(4) . 9_566
C6 N2 C6 29.9(8) 2 15
C6 N2 C6 82.9(4) 2 .
C6 N2 C6 54.0(9) 15 .
C6 N2 C6 138.8(12) 2 3
C6 N2 C6 128.2(11) 15 3
C6 N2 C6 82.9(4) . 3
C6 N2 C6 128.2(11) 2 16
C6 N2 C6 138.8(12) 15 16
C6 N2 C6 109.9(8) . 16
C6 N2 C6 29.9(8) 3 16
C6 N2 C6 82.9(4) 2 6
C6 N2 C6 109.9(8) 15 6
C6 N2 C6 138.8(12) . 6
C6 N2 C6 82.9(4) 3 6
C6 N2 C6 54.0(9) 16 6
C6 N2 C6 109.9(8) 2 12
C6 N2 C6 82.9(4) 15 12
C6 N2 C6 29.9(8) . 12
C6 N2 C6 54.0(9) 3 12
C6 N2 C6 82.9(4) 16 12
C6 N2 C6 128.2(11) 6 12
C6 N2 C6 54.0(9) 2 13
C6 N2 C6 82.9(4) 15 13
C6 N2 C6 128.2(11) . 13
C6 N2 C6 109.9(8) 3 13
C6 N2 C6 82.9(4) 16 13
C6 N2 C6 29.9(8) 6 13
C6 N2 C6 138.8(12) 12 13
C6 N2 C7 131.7(9) 2 .
C6 N2 C7 108.6(6) 15 .
C6 N2 C7 57.2(5) . .
C6 N2 C7 27.4(4) 3 .
C6 N2 C7 57.2(5) 16 .
C6 N2 C7 108.6(6) 6 .
C6 N2 C7 27.4(4) 12 .
C6 N2 C7 131.7(9) 13 .
C6 N2 C7 108.6(6) 2 3
C6 N2 C7 131.7(9) 15 3
C6 N2 C7 131.7(9) . 3
C6 N2 C7 57.2(5) 3 3
C6 N2 C7 27.4(4) 16 3
C6 N2 C7 27.4(4) 6 3
C6 N2 C7 108.6(6) 12 3
C6 N2 C7 57.2(5) 13 3
C7 N2 C7 84.3(6) . 3
C6 N2 C7 27.4(4) 2 6
C6 N2 C7 57.2(5) 15 6
C6 N2 C7 108.6(6) . 6
C6 N2 C7 131.7(9) 3 6
C6 N2 C7 108.6(6) 16 6
C6 N2 C7 57.2(5) 6 6
C6 N2 C7 131.7(9) 12 6
C6 N2 C7 27.4(4) 13 6
C7 N2 C7 143(2) . 6
C7 N2 C7 84.3(6) 3 6
C6 N2 C7 57.2(5) 2 2
C6 N2 C7 27.4(4) 15 2
C6 N2 C7 27.4(4) . 2
C6 N2 C7 108.6(6) 3 2
C6 N2 C7 131.7(9) 16 2
C6 N2 C7 131.7(9) 6 2
C6 N2 C7 57.2(5) 12 2
C6 N2 C7 108.6(6) 13 2
C7 N2 C7 84.3(6) . 2
C7 N2 C7 143(2) 3 2
C7 N2 C7 84.3(6) 6 2
C6 C6 C6 135.001(6) 12 15
C6 C6 C6 90.000(2) 12 14
C6 C6 C6 90.001(1) 15 14
C6 C6 N2 75.0(4) 12 .
C6 C6 N2 63.0(4) 15 .
C6 C6 N2 110.6(6) 14 .
C6 C6 C6 61.9(9) 12 5
C6 C6 C6 109.5(6) 15 5
C6 C6 C6 28.1(9) 14 5
N2 C6 C6 100.9(6) . 5
C6 C6 C6 119.0(4) 12 2
C6 C6 C6 16.0(4) 15 2
C6 C6 C6 90.002(1) 14 2
N2 C6 C6 48.6(2) . 2
C6 C6 C6 103.2(3) 5 2
C6 C6 C6 29.0(4) 12 3
C6 C6 C6 106.0(4) 15 3
C6 C6 C6 90.001(1) 14 3
N2 C6 C6 48.56(19) . 3
C6 C6 C6 65.7(9) 5 3
C6 C6 C6 90.0 2 3
C6 C6 C6 119.0(4) 12 8
C6 C6 C6 46.8(6) 15 8
C6 C6 C6 43.2(6) 14 8
N2 C6 C6 86.9(6) . 8
C6 C6 C6 65.5(11) 5 8
C6 C6 C6 48.8(6) 2 8
C6 C6 C6 100.9(3) 3 8
N2 C7 C7 108.4(10) . 14
N2 C7 C7 47.9(3) . 3
C7 C7 C7 90.000(2) 14 3
N2 C7 C7 47.9(3) . 2
C7 C7 C7 90.000(1) 14 2
C7 C7 C7 90.001(1) 3 2
O1 Zn1 O1 155.2(5) 12 6
O1 Zn1 O1 159.8(3) 12 13
O1 Zn1 O1 14.2(7) 6 13
O1 Zn1 O1 102.2(7) 12 2
O1 Zn1 O1 88.24(5) 6 2
O1 Zn1 O1 74.2(7) 13 2
O1 Zn1 O1 88.24(5) 12 15
O1 Zn1 O1 102.2(7) 6 15
O1 Zn1 O1 88.24(5) 13 15
O1 Zn1 O1 14.2(7) 2 15
O1 Zn1 O1 14.2(7) 12 .
O1 Zn1 O1 159.8(3) 6 .
O1 Zn1 O1 155.2(5) 13 .
O1 Zn1 O1 88.24(5) 2 .
O1 Zn1 O1 74.2(7) 15 .
O1 Zn1 O1 74.2(7) 12 3
O1 Zn1 O1 88.24(5) 6 3
O1 Zn1 O1 102.2(7) 13 3
O1 Zn1 O1 159.8(3) 2 3
O1 Zn1 O1 155.2(5) 15 3
O1 Zn1 O1 88.24(5) . 3
O1 Zn1 O1 88.24(5) 12 16
O1 Zn1 O1 74.2(7) 6 16
O1 Zn1 O1 88.24(5) 13 16
O1 Zn1 O1 155.2(5) 2 16
O1 Zn1 O1 159.8(3) 15 16
O1 Zn1 O1 102.2(7) . 16
O1 Zn1 O1 14.2(7) 3 16
O1 Zn1 N2 100.08(15) 12 .
O1 Zn1 N2 100.08(15) 6 .
O1 Zn1 N2 100.08(15) 13 .
O1 Zn1 N2 100.08(15) 2 .
O1 Zn1 N2 100.08(15) 15 .
O1 Zn1 N2 100.08(15) . .
O1 Zn1 N2 100.08(15) 3 .
O1 Zn1 N2 100.08(15) 16 .
O1 Zn1 Zn1 79.92(15) 12 9_556
O1 Zn1 Zn1 79.92(15) 6 9_556
O1 Zn1 Zn1 79.92(15) 13 9_556
O1 Zn1 Zn1 79.92(15) 2 9_556
O1 Zn1 Zn1 79.92(15) 15 9_556
O1 Zn1 Zn1 79.92(15) . 9_556
O1 Zn1 Zn1 79.92(15) 3 9_556
O1 Zn1 Zn1 79.92(15) 16 9_556
N2 Zn1 Zn1 180.0 . 9_556
C4 C3 C2 122.5(6) . .
C4 C3 H3 118.7 . .
C2 C3 H3 118.7 . .
C5 C4 C3 122.3(7) . .
C5 C4 H4 118.8 . .
C3 C4 H4 118.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 O1 0.51(3) 12
O1 C1 1.265(6) .
O1 Zn1 2.052(5) .
C1 O1 1.265(6) 12
C1 O1 1.265(6) 5_556
C1 O1 1.266(6) 14_556
C1 C2 1.500(10) .
C2 C3 1.323(8) 5_556
C2 C3 1.323(8) .
C5 C4 1.334(8) 5_556
C5 C4 1.334(8) .
C5 C5 1.471(14) 9_566
N2 C6 1.493(13) 2
N2 C6 1.493(13) 15
N2 C6 1.493(13) .
N2 C6 1.493(13) 3
N2 C6 1.493(13) 16
N2 C6 1.493(13) 6
N2 C6 1.493(13) 12
N2 C6 1.493(13) 13
N2 C7 1.48(4) .
N2 C7 1.48(4) 3
N2 C7 1.48(4) 6
N2 C7 1.48(4) 2
C6 C6 0.77(2) 12
C6 C6 1.35(2) 15
C6 C6 1.44(3) 14
C6 C6 1.63(2) 5
C6 C6 1.976(17) 2
C6 C6 1.976(17) 3
C6 C6 1.98(3) 8
C7 C7 1.55(5) 14
C7 C7 1.99(5) 3
C7 C7 1.99(5) 2
Zn1 O1 2.052(5) 12
Zn1 O1 2.052(5) 6
Zn1 O1 2.052(5) 13
Zn1 O1 2.052(5) 2
Zn1 O1 2.052(5) 15
Zn1 O1 2.052(5) 3
Zn1 O1 2.052(5) 16
Zn1 Zn1 2.9287(18) 9_556
C3 C4 1.380(10) .
C3 H3 0.9500 .
C4 H4 0.9500 .
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
Zn1 O1 C1 O1 73.0(8) . 12
O1 O1 C1 O1 -84.2(3) 12 5_556
Zn1 O1 C1 O1 -11.1(5) . 5_556
O1 O1 C1 O1 -111.5(11) 12 14_556
Zn1 O1 C1 O1 -38.5(18) . 14_556
O1 O1 C1 C2 95.8(3) 12 .
Zn1 O1 C1 C2 168.9(5) . .
O1 C1 C2 C3 167.1(7) . 5_556
O1 C1 C2 C3 -167.1(7) 12 5_556
O1 C1 C2 C3 -12.9(7) 5_556 5_556
O1 C1 C2 C3 12.9(7) 14_556 5_556
O1 C1 C2 C3 -12.9(7) . .
O1 C1 C2 C3 12.9(7) 12 .
O1 C1 C2 C3 167.1(7) 5_556 .
O1 C1 C2 C3 -167.1(7) 14_556 .
C6 N2 C6 C6 -154.8(7) 2 12
C6 N2 C6 C6 -163.2(4) 15 12
C6 N2 C6 C6 -13.6(3) 3 12
C6 N2 C6 C6 -26.7(7) 16 12
C6 N2 C6 C6 -84.2(2) 6 12
C6 N2 C6 C6 -123.4(10) 13 12
C7 N2 C6 C6 -3.4(13) . 12
C7 N2 C6 C6 -46.2(8) 3 12
C7 N2 C6 C6 -145.3(10) 6 12
C7 N2 C6 C6 -174(2) 2 12
C6 N2 C6 C6 8.4(3) 2 15
C6 N2 C6 C6 149.6(8) 3 15
C6 N2 C6 C6 136.5(11) 16 15
C6 N2 C6 C6 79.0(3) 6 15
C6 N2 C6 C6 163.2(4) 12 15
C6 N2 C6 C6 39.8(7) 13 15
C7 N2 C6 C6 159.8(12) . 15
C7 N2 C6 C6 117.0(10) 3 15
C7 N2 C6 C6 17.9(9) 6 15
C7 N2 C6 C6 -11(3) 2 15
C6 N2 C6 C6 -70.6(5) 2 14
C6 N2 C6 C6 -79.0(3) 15 14
C6 N2 C6 C6 70.6(5) 3 14
C6 N2 C6 C6 57.6(9) 16 14
C6 N2 C6 C6 -0.004(2) 6 14
C6 N2 C6 C6 84.2(2) 12 14
C6 N2 C6 C6 -39.2(10) 13 14
C7 N2 C6 C6 80.8(12) . 14
C7 N2 C6 C6 38.0(9) 3 14
C7 N2 C6 C6 -61.1(10) 6 14
C7 N2 C6 C6 -90(3) 2 14
C6 N2 C6 C6 -98.1(7) 2 5
C6 N2 C6 C6 -106.4(8) 15 5
C6 N2 C6 C6 43.1(12) 3 5
C6 N2 C6 C6 30.1(16) 16 5
C6 N2 C6 C6 -27.5(8) 6 5
C6 N2 C6 C6 56.8(10) 12 5
C6 N2 C6 C6 -66.6(14) 13 5
C7 N2 C6 C6 53.3(12) . 5
C7 N2 C6 C6 10.5(14) 3 5
C7 N2 C6 C6 -88.6(15) 6 5
C7 N2 C6 C6 -117(3) 2 5
C6 N2 C6 C6 -8.4(3) 15 2
C6 N2 C6 C6 141.2(10) 3 2
C6 N2 C6 C6 128.2(14) 16 2
C6 N2 C6 C6 70.6(5) 6 2
C6 N2 C6 C6 154.8(7) 12 2
C6 N2 C6 C6 31.4(8) 13 2
C7 N2 C6 C6 151.4(11) . 2
C7 N2 C6 C6 108.6(12) 3 2
C7 N2 C6 C6 9.5(11) 6 2
C7 N2 C6 C6 -19(3) 2 2
C6 N2 C6 C6 -141.2(10) 2 3
C6 N2 C6 C6 -149.6(8) 15 3
C6 N2 C6 C6 -13.0(5) 16 3
C6 N2 C6 C6 -70.6(5) 6 3
C6 N2 C6 C6 13.6(3) 12 3
C6 N2 C6 C6 -109.8(13) 13 3
C7 N2 C6 C6 10.2(15) . 3
C7 N2 C6 C6 -32.6(8) 3 3
C7 N2 C6 C6 -131.7(11) 6 3
C7 N2 C6 C6 -160(2) 2 3
C6 N2 C6 C6 -33.8(9) 2 8
C6 N2 C6 C6 -42.1(7) 15 8
C6 N2 C6 C6 107.5(5) 3 8
C6 N2 C6 C6 94.4(8) 16 8
C6 N2 C6 C6 36.9(5) 6 8
C6 N2 C6 C6 121.1(5) 12 8
C6 N2 C6 C6 -2.3(13) 13 8
C7 N2 C6 C6 117.7(14) . 8
C7 N2 C6 C6 74.9(10) 3 8
C7 N2 C6 C6 -24.2(11) 6 8
C7 N2 C6 C6 -53(2) 2 8
C6 N2 C7 C7 -37.4(8) 2 14
C6 N2 C7 C7 -59.7(6) 15 14
C6 N2 C7 C7 -76.9(10) . 14
C6 N2 C7 C7 81(2) 3 14
C6 N2 C7 C7 76.9(10) 16 14
C6 N2 C7 C7 59.7(6) 6 14
C6 N2 C7 C7 -81(2) 12 14
C6 N2 C7 C7 37.4(8) 13 14
C7 N2 C7 C7 72.4(9) 3 14
C7 N2 C7 C7 0.0 6 14
C7 N2 C7 C7 -72.4(9) 2 14
C6 N2 C7 C7 -109.9(14) 2 3
C6 N2 C7 C7 -132.2(13) 15 3
C6 N2 C7 C7 -149.3(7) . 3
C6 N2 C7 C7 8(3) 3 3
C6 N2 C7 C7 4.5(17) 16 3
C6 N2 C7 C7 -12.7(8) 6 3
C6 N2 C7 C7 -153.1(17) 12 3
C6 N2 C7 C7 -35.0(8) 13 3
C7 N2 C7 C7 -72.4(9) 6 3
C7 N2 C7 C7 -144.9(17) 2 3
C6 N2 C7 C7 35.0(8) 2 2
C6 N2 C7 C7 12.7(8) 15 2
C6 N2 C7 C7 -4.5(17) . 2
C6 N2 C7 C7 153.1(17) 3 2
C6 N2 C7 C7 149.3(7) 16 2
C6 N2 C7 C7 132.2(13) 6 2
C6 N2 C7 C7 -8(3) 12 2
C6 N2 C7 C7 109.9(14) 13 2
C7 N2 C7 C7 144.9(17) 3 2
C7 N2 C7 C7 72.4(9) 6 2
C1 O1 Zn1 O1 -70.8(9) . 12
O1 O1 Zn1 O1 88.73(7) 12 6
C1 O1 Zn1 O1 17.9(9) . 6
O1 O1 Zn1 O1 124.6(15) 12 13
C1 O1 Zn1 O1 54(2) . 13
O1 O1 Zn1 O1 168.80(16) 12 2
C1 O1 Zn1 O1 98.0(9) . 2
O1 O1 Zn1 O1 171.00(14) 12 15
C1 O1 Zn1 O1 100.2(10) . 15
O1 O1 Zn1 O1 8.66(15) 12 3
C1 O1 Zn1 O1 -62.1(9) . 3
O1 O1 Zn1 O1 11.46(18) 12 16
C1 O1 Zn1 O1 -59.3(10) . 16
O1 O1 Zn1 N2 -91.27(7) 12 .
C1 O1 Zn1 N2 -162.1(9) . .
O1 O1 Zn1 Zn1 88.73(7) 12 9_556
C1 O1 Zn1 Zn1 17.9(9) . 9_556
C6 N2 Zn1 O1 -113.2(5) 2 12
C6 N2 Zn1 O1 -81.2(6) 15 12
C6 N2 Zn1 O1 -23.2(5) . 12
C6 N2 Zn1 O1 66.8(5) 3 12
C6 N2 Zn1 O1 98.8(6) 16 12
C6 N2 Zn1 O1 156.8(5) 6 12
C6 N2 Zn1 O1 8.8(6) 12 12
C6 N2 Zn1 O1 -171.2(6) 13 12
C7 N2 Zn1 O1 37.8(4) . 12
C7 N2 Zn1 O1 127.8(4) 3 12
C7 N2 Zn1 O1 -142.2(4) 6 12
C7 N2 Zn1 O1 -52.2(4) 2 12
C6 N2 Zn1 O1 81.2(6) 2 6
C6 N2 Zn1 O1 113.2(5) 15 6
C6 N2 Zn1 O1 171.2(6) . 6
C6 N2 Zn1 O1 -98.8(6) 3 6
C6 N2 Zn1 O1 -66.8(5) 16 6
C6 N2 Zn1 O1 -8.8(6) 6 6
C6 N2 Zn1 O1 -156.8(5) 12 6
C6 N2 Zn1 O1 23.2(5) 13 6
C7 N2 Zn1 O1 -127.8(4) . 6
C7 N2 Zn1 O1 -37.8(4) 3 6
C7 N2 Zn1 O1 52.2(4) 6 6
C7 N2 Zn1 O1 142.2(4) 2 6
C6 N2 Zn1 O1 66.8(5) 2 13
C6 N2 Zn1 O1 98.8(6) 15 13
C6 N2 Zn1 O1 156.8(5) . 13
C6 N2 Zn1 O1 -113.2(5) 3 13
C6 N2 Zn1 O1 -81.2(6) 16 13
C6 N2 Zn1 O1 -23.2(5) 6 13
C6 N2 Zn1 O1 -171.2(6) 12 13
C6 N2 Zn1 O1 8.8(6) 13 13
C7 N2 Zn1 O1 -142.2(4) . 13
C7 N2 Zn1 O1 -52.2(4) 3 13
C7 N2 Zn1 O1 37.8(4) 6 13
C7 N2 Zn1 O1 127.8(4) 2 13
C6 N2 Zn1 O1 -8.8(6) 2 2
C6 N2 Zn1 O1 23.2(5) 15 2
C6 N2 Zn1 O1 81.2(6) . 2
C6 N2 Zn1 O1 171.2(6) 3 2
C6 N2 Zn1 O1 -156.8(5) 16 2
C6 N2 Zn1 O1 -98.8(6) 6 2
C6 N2 Zn1 O1 113.2(5) 12 2
C6 N2 Zn1 O1 -66.8(5) 13 2
C7 N2 Zn1 O1 142.2(4) . 2
C7 N2 Zn1 O1 -127.8(4) 3 2
C7 N2 Zn1 O1 -37.8(4) 6 2
C7 N2 Zn1 O1 52.2(4) 2 2
C6 N2 Zn1 O1 -23.2(5) 2 15
C6 N2 Zn1 O1 8.8(6) 15 15
C6 N2 Zn1 O1 66.8(5) . 15
C6 N2 Zn1 O1 156.8(5) 3 15
C6 N2 Zn1 O1 -171.2(6) 16 15
C6 N2 Zn1 O1 -113.2(5) 6 15
C6 N2 Zn1 O1 98.8(6) 12 15
C6 N2 Zn1 O1 -81.2(6) 13 15
C7 N2 Zn1 O1 127.8(4) . 15
C7 N2 Zn1 O1 -142.2(4) 3 15
C7 N2 Zn1 O1 -52.2(4) 6 15
C7 N2 Zn1 O1 37.8(4) 2 15
C6 N2 Zn1 O1 -98.8(6) 2 .
C6 N2 Zn1 O1 -66.8(5) 15 .
C6 N2 Zn1 O1 -8.8(6) . .
C6 N2 Zn1 O1 81.2(6) 3 .
C6 N2 Zn1 O1 113.2(5) 16 .
C6 N2 Zn1 O1 171.2(6) 6 .
C6 N2 Zn1 O1 23.2(5) 12 .
C6 N2 Zn1 O1 -156.8(5) 13 .
C7 N2 Zn1 O1 52.2(4) . .
C7 N2 Zn1 O1 142.2(4) 3 .
C7 N2 Zn1 O1 -127.8(4) 6 .
C7 N2 Zn1 O1 -37.8(4) 2 .
C6 N2 Zn1 O1 171.2(6) 2 3
C6 N2 Zn1 O1 -156.8(5) 15 3
C6 N2 Zn1 O1 -98.8(6) . 3
C6 N2 Zn1 O1 -8.8(6) 3 3
C6 N2 Zn1 O1 23.2(5) 16 3
C6 N2 Zn1 O1 81.2(6) 6 3
C6 N2 Zn1 O1 -66.8(5) 12 3
C6 N2 Zn1 O1 113.2(5) 13 3
C7 N2 Zn1 O1 -37.8(4) . 3
C7 N2 Zn1 O1 52.2(4) 3 3
C7 N2 Zn1 O1 142.2(4) 6 3
C7 N2 Zn1 O1 -127.8(4) 2 3
C6 N2 Zn1 O1 156.8(5) 2 16
C6 N2 Zn1 O1 -171.2(6) 15 16
C6 N2 Zn1 O1 -113.2(5) . 16
C6 N2 Zn1 O1 -23.2(5) 3 16
C6 N2 Zn1 O1 8.8(6) 16 16
C6 N2 Zn1 O1 66.8(5) 6 16
C6 N2 Zn1 O1 -81.2(6) 12 16
C6 N2 Zn1 O1 98.8(6) 13 16
C7 N2 Zn1 O1 -52.2(4) . 16
C7 N2 Zn1 O1 37.8(4) 3 16
C7 N2 Zn1 O1 127.8(4) 6 16
C7 N2 Zn1 O1 -142.2(4) 2 16
C6 N2 Zn1 Zn1 -16(5) 2 9_556
C6 N2 Zn1 Zn1 16(5) 15 9_556
C6 N2 Zn1 Zn1 74(5) . 9_556
C6 N2 Zn1 Zn1 164(5) 3 9_556
C6 N2 Zn1 Zn1 -164(100) 16 9_556
C6 N2 Zn1 Zn1 -106(5) 6 9_556
C6 N2 Zn1 Zn1 106(5) 12 9_556
C6 N2 Zn1 Zn1 -74(5) 13 9_556
C7 N2 Zn1 Zn1 135(5) . 9_556
C7 N2 Zn1 Zn1 -135(5) 3 9_556
C7 N2 Zn1 Zn1 -45(5) 6 9_556
C7 N2 Zn1 Zn1 45(5) 2 9_556
C3 C2 C3 C4 0.001(2) 5_556 .
C1 C2 C3 C4 180.000(2) . .
C4 C5 C4 C3 -0.001(2) 5_556 .
C5 C5 C4 C3 180.001(2) 9_566 .
C2 C3 C4 C5 0.000(2) . .
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 -0.013 0.432 -0.024 1632 288 ' '
