#------------------------------------------------------------------------------
#$Date: 2015-07-10 23:47:28 +0300 (Fri, 10 Jul 2015) $
#$Revision: 143406 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/02/7220290.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_7220290
loop_
_publ_author_name
'Yang, Liu'
'Qin, Chao'
'Song, Bai-Qiao'
'Li, Xiao'
'Wang, Chun-Gang'
'Su, Zhong-Min'
_publ_section_title
;
 Syntheses, structures, magnetic and luminescence properties of a series
 of coordination polymers constructed from 1,4-naphthalenedicarboxylate
 and N-donor ligands
;
_journal_issue                   24
_journal_name_full               CrystEngComm
_journal_page_first              4517
_journal_paper_doi               10.1039/C5CE00539F
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C31 H24 Cu2 N6 O9'
_chemical_formula_weight         751.64
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-05-05 deposited with the CCDC.
2015-05-07 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 106.002(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.0315(14)
_cell_length_b                   10.8209(10)
_cell_length_c                   20.3310(19)
_cell_measurement_reflns_used    23236
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      1.50
_cell_volume                     3178.8(5)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       '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  0.0635
_diffrn_reflns_av_sigmaI/netI    0.0802
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23236
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    1.402
_exptl_absorpt_correction_T_max  0.781
_exptl_absorpt_correction_T_min  0.744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_platon_squeeze_details
;
;
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         7916
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0923
_refine_ls_R_factor_gt           0.0474
_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)+(0.0245P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0834
_refine_ls_wR_factor_ref         0.0925
_reflns_number_gt                4788
_reflns_number_total             7916
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce00539f2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7220288--7220292.cif.'
_cod_database_code               7220290
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'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
Cu1 Cu 0.12717(2) 0.23860(3) 0.498872(17) 0.01774(10) Uani 1 1 d .
Cu2 Cu 0.26700(2) 0.23969(3) 0.438514(17) 0.01813(10) Uani 1 1 d .
C1 C 0.1945(2) 0.6091(3) 0.45701(16) 0.0246(8) Uani 1 1 d .
C2 C 0.1788(2) 0.6782(3) 0.50910(18) 0.0292(8) Uani 1 1 d .
H2A H 0.1639 0.6394 0.5455 0.035 Uiso 1 1 calc R
C3 C 0.1852(2) 0.8073(3) 0.50775(17) 0.0280(8) Uani 1 1 d .
H3A H 0.1742 0.8529 0.5435 0.034 Uiso 1 1 calc R
C4 C 0.2071(2) 0.8680(3) 0.45573(16) 0.0210(7) Uani 1 1 d .
C5 C 0.2213(2) 0.7989(3) 0.39927(16) 0.0240(8) Uani 1 1 d .
C6 C 0.2145(2) 0.6680(3) 0.39965(17) 0.0256(8) Uani 1 1 d .
C7 C 0.2245(3) 0.6010(3) 0.34174(18) 0.0350(9) Uani 1 1 d .
H7A H 0.2192 0.5154 0.3412 0.042 Uiso 1 1 calc R
C8 C 0.2414(3) 0.6587(3) 0.28788(19) 0.0447(11) Uani 1 1 d .
H8A H 0.2476 0.6128 0.2507 0.054 Uiso 1 1 calc R
C9 C 0.2498(3) 0.7871(3) 0.28743(19) 0.0446(10) Uani 1 1 d .
H9A H 0.2627 0.8262 0.2504 0.054 Uiso 1 1 calc R
C10 C 0.2392(3) 0.8556(3) 0.34102(18) 0.0378(9) Uani 1 1 d .
H10A H 0.2437 0.9412 0.3395 0.045 Uiso 1 1 calc R
C11 C 0.1924(3) 0.4710(3) 0.46271(16) 0.0263(8) Uani 1 1 d .
C12 C 0.2119(2) 1.0068(3) 0.46108(16) 0.0226(8) Uani 1 1 d .
C13 C 0.3741(2) 0.2446(3) 0.65901(14) 0.0253(7) Uani 1 1 d .
C14 C 0.4504(2) 0.3177(3) 0.67207(17) 0.0375(10) Uani 1 1 d .
H14A H 0.4611 0.3662 0.6372 0.045 Uiso 1 1 calc R
C15 C 0.5130(2) 0.3211(3) 0.73702(17) 0.0380(10) Uani 1 1 d .
H15A H 0.5655 0.3704 0.7447 0.046 Uiso 1 1 calc R
C16 C 0.4981(2) 0.2526(3) 0.78967(14) 0.0271(7) Uani 1 1 d .
C17 C 0.4188(2) 0.1746(3) 0.77868(15) 0.0227(7) Uani 1 1 d .
C18 C 0.3545(2) 0.1695(3) 0.71142(15) 0.0226(7) Uani 1 1 d .
C19 C 0.2782(2) 0.0894(3) 0.69965(17) 0.0304(8) Uani 1 1 d .
H19A H 0.2369 0.0849 0.6562 0.036 Uiso 1 1 calc R
C20 C 0.2641(2) 0.0183(3) 0.75099(19) 0.0390(10) Uani 1 1 d .
H20A H 0.2135 -0.0347 0.7422 0.047 Uiso 1 1 calc R
C21 C 0.3250(3) 0.0242(3) 0.81695(18) 0.0378(9) Uani 1 1 d .
H21A H 0.3138 -0.0234 0.8519 0.045 Uiso 1 1 calc R
C22 C 0.3996(2) 0.0984(3) 0.82996(16) 0.0314(8) Uani 1 1 d .
H22A H 0.4398 0.0998 0.8739 0.038 Uiso 1 1 calc R
C23 C 0.3089(2) 0.2444(3) 0.58779(15) 0.0249(7) Uani 1 1 d .
C24 C 0.5685(2) 0.2613(3) 0.85831(15) 0.0271(7) Uani 1 1 d .
C25 C 0.4384(3) 0.1900(4) 0.38222(17) 0.0367(9) Uani 1 1 d .
H25A H 0.4267 0.1059 0.3756 0.044 Uiso 1 1 calc R
C26 C 0.4297(3) 0.3744(4) 0.4026(2) 0.0630(14) Uani 1 1 d .
H26A H 0.4078 0.4490 0.4147 0.076 Uiso 1 1 calc R
C27 C 0.5881(3) 0.1971(5) 0.3498(2) 0.0657(15) Uani 1 1 d .
H27A H 0.5804 0.1085 0.3433 0.079 Uiso 1 1 calc R
H27B H 0.6458 0.2114 0.3847 0.079 Uiso 1 1 calc R
C28 C 0.5930(3) 0.2559(5) 0.28403(19) 0.0581(13) Uani 1 1 d .
H28A H 0.6454 0.2218 0.2709 0.070 Uiso 1 1 calc R
H28B H 0.6035 0.3440 0.2913 0.070 Uiso 1 1 calc R
C29 C 0.5057(3) 0.2362(4) 0.22604(18) 0.0566(12) Uani 1 1 d .
H29A H 0.4930 0.1484 0.2202 0.068 Uiso 1 1 calc R
H29B H 0.4538 0.2751 0.2375 0.068 Uiso 1 1 calc R
C30 C 0.5315(2) 0.4192(3) 0.09206(18) 0.0334(9) Uani 1 1 d .
H30A H 0.5358 0.4942 0.0709 0.040 Uiso 1 1 calc R
C31 C 0.5288(2) 0.2299(3) 0.10915(17) 0.0332(8) Uani 1 1 d .
H31A H 0.5299 0.1444 0.1048 0.040 Uiso 1 1 calc R
N1 N 0.38411(19) 0.2682(3) 0.40186(14) 0.0314(7) Uani 1 1 d .
N2 N 0.5113(2) 0.2465(3) 0.37318(15) 0.0438(8) Uani 1 1 d .
N3 N 0.5059(3) 0.3670(4) 0.3854(2) 0.0771(13) Uani 1 1 d .
N4 N 0.54018(19) 0.3091(3) 0.06276(13) 0.0274(6) Uani 1 1 d .
N5 N 0.5156(2) 0.2881(3) 0.16223(15) 0.0403(8) Uani 1 1 d .
N6 N 0.5165(2) 0.4120(3) 0.15251(16) 0.0430(8) Uani 1 1 d .
O1 O 0.12805(16) 0.42257(19) 0.48201(11) 0.0281(6) Uani 1 1 d .
O2 O 0.25874(15) 0.41504(19) 0.44979(12) 0.0304(6) Uani 1 1 d .
O3 O 0.16396(15) 1.05792(18) 0.49403(11) 0.0256(5) Uani 1 1 d .
O4 O 0.26585(16) 1.06200(18) 0.43214(11) 0.0284(6) Uani 1 1 d .
O5 O 0.34326(14) 0.2267(2) 0.53911(10) 0.0284(5) Uani 1 1 d .
O6 O 0.22417(14) 0.2634(2) 0.58299(10) 0.0272(5) Uani 1 1 d .
O7 O 0.65145(15) 0.2529(2) 0.85855(10) 0.0338(6) Uani 1 1 d .
O8 O 0.53878(15) 0.2764(2) 0.91002(10) 0.0290(5) Uani 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
O8 Cu1 O6 173.77(9) 4_565 .
O8 Cu1 O1 87.65(9) 4_565 .
O6 Cu1 O1 88.54(9) . .
O8 Cu1 O3 90.01(9) 4_565 1_545
O6 Cu1 O3 91.57(9) . 1_545
O1 Cu1 O3 157.03(9) . 1_545
O8 Cu1 N4 99.74(10) 4_565 4_566
O6 Cu1 N4 86.26(10) . 4_566
O1 Cu1 N4 111.93(10) . 4_566
O3 Cu1 N4 90.98(10) 1_545 4_566
O8 Cu1 Cu2 89.79(7) 4_565 .
O6 Cu1 Cu2 84.84(7) . .
O1 Cu1 Cu2 82.92(7) . .
O3 Cu1 Cu2 74.23(6) 1_545 .
N4 Cu1 Cu2 162.48(7) 4_566 .
O2 Cu2 O4 174.17(10) . 1_545
O2 Cu2 O7 89.28(10) . 4_565
O4 Cu2 O7 89.75(10) 1_545 4_565
O2 Cu2 O5 89.18(9) . .
O4 Cu2 O5 89.47(9) 1_545 .
O7 Cu2 O5 156.97(9) 4_565 .
O2 Cu2 N1 89.17(10) . .
O4 Cu2 N1 96.59(10) 1_545 .
O7 Cu2 N1 108.91(10) 4_565 .
O5 Cu2 N1 94.05(10) . .
O2 Cu2 Cu1 82.32(7) . .
O4 Cu2 Cu1 91.86(7) 1_545 .
O7 Cu2 Cu1 76.31(7) 4_565 .
O5 Cu2 Cu1 80.71(6) . .
N1 Cu2 Cu1 170.04(8) . .
C2 C1 C6 120.4(3) . .
C2 C1 C11 118.2(3) . .
C6 C1 C11 121.3(3) . .
C1 C2 C3 120.1(3) . .
C1 C2 H2A 119.9 . .
C3 C2 H2A 119.9 . .
C4 C3 C2 122.0(3) . .
C4 C3 H3A 119.0 . .
C2 C3 H3A 119.0 . .
C3 C4 C5 119.4(3) . .
C3 C4 C12 116.3(3) . .
C5 C4 C12 124.3(3) . .
C10 C5 C6 117.7(3) . .
C10 C5 C4 123.0(3) . .
C6 C5 C4 119.2(3) . .
C5 C6 C7 118.5(3) . .
C5 C6 C1 118.7(3) . .
C7 C6 C1 122.7(3) . .
C8 C7 C6 121.6(3) . .
C8 C7 H7A 119.2 . .
C6 C7 H7A 119.2 . .
C7 C8 C9 120.4(4) . .
C7 C8 H8A 119.8 . .
C9 C8 H8A 119.8 . .
C10 C9 C8 120.3(4) . .
C10 C9 H9A 119.8 . .
C8 C9 H9A 119.8 . .
C9 C10 C5 121.4(3) . .
C9 C10 H10A 119.3 . .
C5 C10 H10A 119.3 . .
O2 C11 O1 126.2(3) . .
O2 C11 C1 115.4(3) . .
O1 C11 C1 118.3(3) . .
O3 C12 O4 125.4(3) . .
O3 C12 C4 117.4(3) . .
O4 C12 C4 117.2(3) . .
C14 C13 C18 121.4(3) . .
C14 C13 C23 118.6(3) . .
C18 C13 C23 120.0(3) . .
C13 C14 C15 120.9(3) . .
C13 C14 H14A 119.6 . .
C15 C14 H14A 119.6 . .
C16 C15 C14 120.9(3) . .
C16 C15 H15A 119.6 . .
C14 C15 H15A 119.6 . .
C15 C16 C17 120.5(3) . .
C15 C16 C24 117.8(3) . .
C17 C16 C24 121.7(3) . .
C22 C17 C16 124.0(3) . .
C22 C17 C18 117.1(3) . .
C16 C17 C18 118.9(3) . .
C19 C18 C13 123.3(3) . .
C19 C18 C17 119.2(3) . .
C13 C18 C17 117.5(3) . .
C20 C19 C18 120.8(3) . .
C20 C19 H19A 119.6 . .
C18 C19 H19A 119.6 . .
C19 C20 C21 120.6(3) . .
C19 C20 H20A 119.7 . .
C21 C20 H20A 119.7 . .
C22 C21 C20 120.3(3) . .
C22 C21 H21A 119.8 . .
C20 C21 H21A 119.8 . .
C21 C22 C17 122.0(3) . .
C21 C22 H22A 119.0 . .
C17 C22 H22A 119.0 . .
O5 C23 O6 126.1(3) . .
O5 C23 C13 117.3(3) . .
O6 C23 C13 116.5(3) . .
O7 C24 O8 126.1(3) . .
O7 C24 C16 116.5(3) . .
O8 C24 C16 117.5(3) . .
N1 C25 N2 110.9(3) . .
N1 C25 H25A 124.6 . .
N2 C25 H25A 124.6 . .
N3 C26 N1 115.8(4) . .
N3 C26 H26A 122.1 . .
N1 C26 H26A 122.1 . .
N2 C27 C28 111.8(3) . .
N2 C27 H27A 109.3 . .
C28 C27 H27A 109.3 . .
N2 C27 H27B 109.3 . .
C28 C27 H27B 109.3 . .
H27A C27 H27B 107.9 . .
C27 C28 C29 112.8(4) . .
C27 C28 H28A 109.0 . .
C29 C28 H28A 109.0 . .
C27 C28 H28B 109.0 . .
C29 C28 H28B 109.0 . .
H28A C28 H28B 107.8 . .
N5 C29 C28 111.0(3) . .
N5 C29 H29A 109.4 . .
C28 C29 H29A 109.4 . .
N5 C29 H29B 109.4 . .
C28 C29 H29B 109.4 . .
H29A C29 H29B 108.0 . .
N6 C30 N4 115.0(3) . .
N6 C30 H30A 122.5 . .
N4 C30 H30A 122.5 . .
N5 C31 N4 110.8(3) . .
N5 C31 H31A 124.6 . .
N4 C31 H31A 124.6 . .
C25 N1 C26 101.4(3) . .
C25 N1 Cu2 131.4(3) . .
C26 N1 Cu2 126.6(3) . .
C25 N2 N3 109.5(3) . .
C25 N2 C27 129.8(4) . .
N3 N2 C27 120.7(4) . .
C26 N3 N2 102.4(3) . .
C31 N4 C30 102.1(3) . .
C31 N4 Cu1 119.8(2) . 4_665
C30 N4 Cu1 128.9(2) . 4_665
C31 N5 N6 110.2(3) . .
C31 N5 C29 128.5(4) . .
N6 N5 C29 121.2(3) . .
C30 N6 N5 101.9(3) . .
C11 O1 Cu1 120.4(2) . .
C11 O2 Cu2 125.7(2) . .
C12 O3 Cu1 131.1(2) . 1_565
C12 O4 Cu2 115.6(2) . 1_565
C23 O5 Cu2 122.5(2) . .
C23 O6 Cu1 122.80(19) . .
C24 O7 Cu2 129.4(2) . 4_666
C24 O8 Cu1 117.3(2) . 4_666
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O8 1.9318(19) 4_565
Cu1 O6 1.9361(19) .
Cu1 O1 2.021(2) .
Cu1 O3 2.042(2) 1_545
Cu1 N4 2.145(3) 4_566
Cu1 Cu2 2.7104(5) .
Cu2 O2 1.919(2) .
Cu2 O4 1.927(2) 1_545
Cu2 O7 2.027(2) 4_565
Cu2 O5 2.0552(19) .
Cu2 N1 2.115(3) .
C1 C2 1.369(4) .
C1 C6 1.431(4) .
C1 C11 1.501(4) .
C2 C3 1.401(4) .
C2 H2A 0.9300 .
C3 C4 1.360(4) .
C3 H3A 0.9300 .
C4 C5 1.435(4) .
C4 C12 1.506(4) .
C5 C10 1.423(5) .
C5 C6 1.420(4) .
C6 C7 1.426(4) .
C7 C8 1.344(5) .
C7 H7A 0.9300 .
C8 C9 1.395(5) .
C8 H8A 0.9300 .
C9 C10 1.363(5) .
C9 H9A 0.9300 .
C10 H10A 0.9300 .
C11 O2 1.255(4) .
C11 O1 1.254(4) .
C12 O3 1.241(4) .
C12 O4 1.274(4) .
C13 C14 1.358(4) .
C13 C18 1.434(4) .
C13 C23 1.508(4) .
C14 C15 1.395(4) .
C14 H14A 0.9300 .
C15 C16 1.370(4) .
C15 H15A 0.9300 .
C16 C17 1.427(4) .
C16 C24 1.504(4) .
C17 C22 1.420(4) .
C17 C18 1.442(4) .
C18 C19 1.404(4) .
C19 C20 1.360(5) .
C19 H19A 0.9300 .
C20 C21 1.401(4) .
C20 H20A 0.9300 .
C21 C22 1.344(5) .
C21 H21A 0.9300 .
C22 H22A 0.9300 .
C23 O5 1.251(4) .
C23 O6 1.267(4) .
C24 O7 1.249(4) .
C24 O8 1.261(4) .
C25 N1 1.311(4) .
C25 N2 1.311(4) .
C25 H25A 0.9300 .
C26 N3 1.289(5) .
C26 N1 1.336(5) .
C26 H26A 0.9300 .
C27 N2 1.465(5) .
C27 C28 1.502(5) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C28 C29 1.518(5) .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C29 N5 1.458(4) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C30 N6 1.311(4) .
C30 N4 1.354(4) .
C30 H30A 0.9300 .
C31 N5 1.311(4) .
C31 N4 1.320(4) .
C31 H31A 0.9300 .
N2 N3 1.334(5) .
N4 Cu1 2.145(3) 4_665
N5 N6 1.355(4) .
O3 Cu1 2.042(2) 1_565
O4 Cu2 1.927(2) 1_565
O7 Cu2 2.027(2) 4_666
O8 Cu1 1.9318(19) 4_666
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 0.500 0.000 0.500 145 26 ' '
2 0.181 0.017 0.896 7 0 ' '
3 0.000 0.500 0.000 145 26 ' '
4 0.681 0.483 0.396 7 0 ' '
5 0.319 0.517 0.604 7 0 ' '
6 0.819 0.983 0.104 7 0 ' '
