#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/16/7221688.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_7221688
loop_
_publ_author_name
'Lee, Jae Hwa'
'Kim, Tae Kyung'
'Suh, Myunghyun Paik'
'Moon, Hoi Ri'
_publ_section_title
;
 Solvent-induced single-crystal to single-crystal transformation of a
 Zn4O-containing doubly interpenetrated metal--organic framework with a
 pcu net
;
_journal_issue                   46
_journal_name_full               CrystEngComm
_journal_page_first              8807
_journal_paper_doi               10.1039/C5CE01074H
_journal_volume                  17
_journal_year                    2015
_chemical_compound_source
'Zinc nitrate hexahydrate, bis(4-carboxyphenyl)-N-methylamine'
_chemical_formula_moiety         'C90 H66 N6 O26 Zn8, 8 (C3 H7 N O)'
_chemical_formula_sum            'C114 H122 N14 O34 Zn8'
_chemical_formula_weight         2755.22
_chemical_name_common            Zn4OCPMA_origin
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           155
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 2"'
_symmetry_space_group_name_H-M   'R 3 2 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-07-25 deposited with the CCDC.
2015-07-30 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   18.985(3)
_cell_length_b                   18.985(3)
_cell_length_c                   68.340(14)
_cell_measurement_reflns_used    125758
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.385
_cell_measurement_theta_min      1.908
_cell_volume                     21332(6)
_computing_cell_refinement       HKL3000
_computing_data_collection       'PAL ADSC Quantum-210 ADX Program'
_computing_data_reduction        HKL3000
_computing_molecular_graphics    'MS Modeling'
_computing_publication_material  WinGX
_computing_structure_refinement  'Bruker SHELXTL-XL'
_computing_structure_solution    'Bruker SHELXTL-XS'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'ADSC Q210 CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  'Si(111) double crystal monochromator'
_diffrn_radiation_source         'PLSII 2D bending magnet'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.70000
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       94
_diffrn_reflns_limit_l_min       -94
_diffrn_reflns_number            65641
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    1.339
_exptl_absorpt_correction_T_max  0.7755
_exptl_absorpt_correction_T_min  0.7055
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL3000 Scalepack'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Length, width, and breadth roughly equal'
_exptl_crystal_F_000             8496
_exptl_crystal_recrystallization_method 'Solvothermal synthesis'
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
 The contribution of some 1870 electrons were removed by the SQUEEZE process. In space group R32, this then implies that the some 1870/18 = 103.9 of the removed electrons would be associated with the asymmetric unit and hence that 103.9/40 = 2.6 molecules of N,N-dimethylformamide (DMF) would be associated with the asymmetric unit. As the value of Z is 6 and a Zn₈ formula unit has 3 asymmetric units, this would then imply that the contribution of some 8 molecules of DMF were removed from the formula unit by the SQUEEZE process. Therefore, the formulation appear as [Zn₄O(CPMA)₃]₂ 8DMF.
;
_refine_diff_density_max         0.548
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.061(15)
_refine_ls_extinction_coef       0.00110(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         12870
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0551
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1219P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1717
_refine_ls_wR_factor_ref         0.1835
_reflns_number_gt                7991
_reflns_number_total             12870
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce01074h2.cif
_cod_data_source_block           zn4ocpma_origin_r32_sqd
_cod_depositor_comments
'Adding full bibliography for 7221688--7221691.cif.'
_cod_original_cell_volume        21331(6)
_cod_original_sg_symbol_H-M      'R 3 2'
_cod_database_code               7221688
#BEGIN Tags that were not found in dictionaries:
_platon_squeeze_void_probe_radius 1.20
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'-x, -x+y, -z'
'x-y, -y, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
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
Zn1 Zn 0.3333 0.6667 0.297076(10) 0.0825(2) Uani 1 3 d S
Zn2 Zn 0.35503(3) 0.58271(4) 0.334477(6) 0.09150(17) Uani 1 1 d .
Zn3 Zn 0.0000 0.0000 0.193606(13) 0.1343(5) Uani 1 3 d S
Zn4 Zn 0.10317(2) 0.08573(2) 0.155295(5) 0.06642(14) Uani 1 1 d .
O1 O 0.3333 0.6667 0.32536(6) 0.0864(12) Uani 1 3 d S
O2 O 0.0000 0.0000 0.16419(5) 0.0689(9) Uani 1 3 d S
O3 O 0.3413(2) 0.5763(2) 0.28649(5) 0.1084(10) Uani 1 1 d .
O4 O 0.3816(4) 0.5358(4) 0.31325(7) 0.182(3) Uani 1 1 d .
O5 O 0.1062(3) 0.0790(4) 0.19899(7) 0.208(3) Uani 1 1 d .
O6 O 0.1928(2) 0.1459(2) 0.17387(5) 0.1060(10) Uani 1 1 d .
O7 O 0.14995(16) 0.04200(16) 0.13655(3) 0.0725(6) Uani 1 1 d .
O8 O 0.07517(16) -0.09461(16) 0.14035(4) 0.0832(7) Uani 1 1 d .
O9 O 0.5097(2) 0.2179(2) 0.01870(5) 0.1102(10) Uani 1 1 d .
O10 O 0.6068(3) 0.1829(4) 0.02015(9) 0.207(3) Uani 1 1 d .
N1 N 0.4213(4) 0.3202(4) 0.24713(9) 0.181(4) Uani 1 1 d .
N2 N 0.3505(3) -0.0645(3) 0.08162(7) 0.1178(15) Uani 1 1 d .
C1 C 0.3689(3) 0.5363(4) 0.29484(7) 0.1046(15) Uani 1 1 d .
C2 C 0.3839(3) 0.4789(3) 0.28252(5) 0.120(2) Uani 1 1 d G
C3 C 0.4279(4) 0.4441(4) 0.28976(5) 0.223(6) Uani 1 1 d G
H3 H 0.4499 0.4568 0.3026 0.268 Uiso 1 1 calc R
C4 C 0.4397(4) 0.3905(4) 0.27822(6) 0.312(9) Uani 1 1 d GU
H4 H 0.4697 0.3667 0.2832 0.375 Uiso 1 1 calc R
C5 C 0.4074(3) 0.3718(3) 0.25943(5) 0.131(2) Uani 1 1 d G
C6 C 0.3634(2) 0.4066(2) 0.25218(4) 0.0974(13) Uani 1 1 d G
H6 H 0.3414 0.3939 0.2393 0.117 Uiso 1 1 calc R
C7 C 0.35168(19) 0.4602(2) 0.26373(4) 0.0910(11) Uani 1 1 d G
H7 H 0.3216 0.4840 0.2588 0.109 Uiso 1 1 calc R
C8 C 0.4959(6) 0.3204(6) 0.24698(12) 0.235(7) Uani 1 1 d U
H8A H 0.4937 0.2810 0.2566 0.352 Uiso 1 1 calc R
H8B H 0.5403 0.3748 0.2503 0.352 Uiso 1 1 calc R
H8C H 0.5053 0.3054 0.2339 0.352 Uiso 1 1 calc R
C9 C 0.1761(4) 0.1331(4) 0.19163(9) 0.1233(19) Uani 1 1 d .
C10 C 0.24127(17) 0.1789(2) 0.20634(4) 0.1061(14) Uani 1 1 d G
C11 C 0.31994(18) 0.23049(19) 0.19972(4) 0.0919(13) Uani 1 1 d G
H11 H 0.3321 0.2329 0.1862 0.110 Uiso 1 1 calc R
C12 C 0.38088(15) 0.27864(19) 0.21294(5) 0.1044(16) Uani 1 1 d G
H12 H 0.4347 0.3139 0.2084 0.125 Uiso 1 1 calc R
C13 C 0.3631(2) 0.2752(3) 0.23277(5) 0.135(2) Uani 1 1 d G
C14 C 0.2845(2) 0.2235(3) 0.23938(4) 0.189(4) Uani 1 1 d G
H14 H 0.2723 0.2212 0.2529 0.226 Uiso 1 1 calc R
C15 C 0.22353(19) 0.1754(3) 0.22617(5) 0.191(4) Uani 1 1 d G
H15 H 0.1698 0.1401 0.2307 0.229 Uiso 1 1 calc R
C16 C 0.1358(2) -0.0310(2) 0.13362(5) 0.0682(8) Uani 1 1 d .
C17 C 0.19424(15) -0.04043(14) 0.12117(4) 0.0798(9) Uani 1 1 d G
C18 C 0.17843(15) -0.11731(11) 0.11550(5) 0.1034(15) Uani 1 1 d G
H18 H 0.1320 -0.1644 0.1205 0.124 Uiso 1 1 calc R
C19 C 0.23052(18) -0.12532(12) 0.10257(5) 0.1051(14) Uani 1 1 d G
H19 H 0.2197 -0.1779 0.0987 0.126 Uiso 1 1 calc R
C20 C 0.29842(17) -0.05645(16) 0.09531(5) 0.1005(14) Uani 1 1 d G
C21 C 0.31423(15) 0.02042(13) 0.10098(5) 0.0965(13) Uani 1 1 d G
H21 H 0.3606 0.0675 0.0960 0.116 Uiso 1 1 calc R
C22 C 0.26214(16) 0.02844(11) 0.11391(4) 0.0869(11) Uani 1 1 d G
H22 H 0.2729 0.0810 0.1178 0.104 Uiso 1 1 calc R
C23 C 0.3473(3) -0.1402(3) 0.08070(10) 0.136(2) Uani 1 1 d .
H23A H 0.3757 -0.1460 0.0920 0.204 Uiso 1 1 calc R
H23B H 0.3736 -0.1432 0.0686 0.204 Uiso 1 1 calc R
H23C H 0.2904 -0.1841 0.0808 0.204 Uiso 1 1 calc R
C24 C 0.5394(3) 0.1771(3) 0.02511(7) 0.1072(14) Uani 1 1 d .
C25 C 0.4911(2) 0.1149(3) 0.04088(6) 0.146(2) Uani 1 1 d G
C26 C 0.52142(19) 0.0702(3) 0.05002(7) 0.145(3) Uani 1 1 d G
H26 H 0.5745 0.0802 0.0470 0.174 Uiso 1 1 calc R
C27 C 0.4741(2) 0.0108(2) 0.06364(6) 0.142(3) Uani 1 1 d G
H27 H 0.4948 -0.0198 0.0699 0.170 Uiso 1 1 calc R
C28 C 0.3965(2) -0.0039(2) 0.06810(5) 0.1070(15) Uani 1 1 d G
C29 C 0.36617(17) 0.0409(2) 0.05895(6) 0.1205(18) Uani 1 1 d G
H29 H 0.3131 0.0308 0.0620 0.145 Uiso 1 1 calc R
C30 C 0.4135(2) 0.1003(2) 0.04534(6) 0.1137(17) Uani 1 1 d G
H30 H 0.3928 0.1309 0.0391 0.136 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 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 0.0059 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0105 0.0059 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2992 1.4004 '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 Zn1 O3 111.94(11) . 3_565
O1 Zn1 O3 111.94(11) . 2_665
O3 Zn1 O3 106.90(12) 3_565 2_665
O1 Zn1 O3 111.94(11) . .
O3 Zn1 O3 106.90(12) 3_565 .
O3 Zn1 O3 106.90(12) 2_665 .
O1 Zn1 Zn2 35.674(14) . .
O3 Zn1 Zn2 129.00(12) 3_565 .
O3 Zn1 Zn2 120.96(11) 2_665 .
O3 Zn1 Zn2 76.50(11) . .
O1 Zn1 Zn2 35.672(14) . 2_665
O3 Zn1 Zn2 120.96(11) 3_565 2_665
O3 Zn1 Zn2 76.50(11) 2_665 2_665
O3 Zn1 Zn2 129.00(12) . 2_665
Zn2 Zn1 Zn2 60.67(2) . 2_665
O1 Zn1 Zn2 35.673(14) . 3_565
O3 Zn1 Zn2 76.50(11) 3_565 3_565
O3 Zn1 Zn2 129.00(12) 2_665 3_565
O3 Zn1 Zn2 120.96(11) . 3_565
Zn2 Zn1 Zn2 60.67(2) . 3_565
Zn2 Zn1 Zn2 60.66(2) 2_665 3_565
O4 Zn2 O10 121.5(3) . 7_455
O4 Zn2 O1 110.9(2) . .
O10 Zn2 O1 108.88(18) 7_455 .
O4 Zn2 O9 105.2(2) . 8
O10 Zn2 O9 97.1(2) 7_455 8
O1 Zn2 O9 112.51(14) . 8
O4 Zn2 Zn1 75.50(17) . .
O10 Zn2 Zn1 127.80(14) 7_455 .
O1 Zn2 Zn1 35.58(11) . .
O9 Zn2 Zn1 127.80(12) 8 .
O5 Zn3 O5 116.15(11) 3 .
O5 Zn3 O5 116.15(11) 3 2
O5 Zn3 O5 116.15(11) . 2
O5 Zn3 O2 101.47(17) 3 .
O5 Zn3 O2 101.46(17) . .
O5 Zn3 O2 101.47(17) 2 .
O2 Zn4 O7 109.53(10) . .
O2 Zn4 O6 120.60(15) . .
O7 Zn4 O6 102.92(13) . .
O2 Zn4 O8 112.94(9) . 2
O7 Zn4 O8 104.03(12) . 2
O6 Zn4 O8 105.20(13) . 2
O2 Zn4 Zn4 34.79(5) . 2
O7 Zn4 Zn4 119.29(8) . 2
O6 Zn4 Zn4 135.77(11) . 2
O8 Zn4 Zn4 78.17(8) 2 2
O2 Zn4 Zn4 34.79(5) . 3
O7 Zn4 Zn4 75.12(8) . 3
O6 Zn4 Zn4 125.98(12) . 3
O8 Zn4 Zn4 128.04(8) 2 3
Zn4 Zn4 Zn4 60.0 2 3
Zn1 O1 Zn2 108.75(11) . .
Zn1 O1 Zn2 108.76(11) . 2_665
Zn2 O1 Zn2 110.18(11) . 2_665
Zn1 O1 Zn2 108.76(11) . 3_565
Zn2 O1 Zn2 110.18(11) . 3_565
Zn2 O1 Zn2 110.17(11) 2_665 3_565
Zn4 O2 Zn4 110.42(9) 3 2
Zn4 O2 Zn4 110.42(9) 3 .
Zn4 O2 Zn4 110.42(9) 2 .
Zn4 O2 Zn3 108.50(10) 3 .
Zn4 O2 Zn3 108.50(10) 2 .
Zn4 O2 Zn3 108.51(10) . .
C1 O3 Zn1 127.4(3) . .
C1 O4 Zn2 130.6(4) . .
C9 O5 Zn3 145.9(4) . .
C9 O6 Zn4 116.9(4) . .
C16 O7 Zn4 131.4(2) . .
C16 O8 Zn4 128.0(3) . 3
C24 O9 Zn2 127.4(3) . 15_554
C24 O10 Zn2 132.7(4) . 13_544
C13 N1 C5 118.4(4) . .
C13 N1 C8 118.5(4) . .
C5 N1 C8 122.5(4) . .
C28 N2 C23 120.2(4) . .
C28 N2 C20 121.9(3) . .
C23 N2 C20 117.5(3) . .
O3 C1 O4 126.0(5) . .
O3 C1 C2 118.0(4) . .
O4 C1 C2 115.9(5) . .
C3 C2 C7 120.0 . .
C3 C2 C1 121.3(3) . .
C7 C2 C1 118.7(3) . .
C4 C3 C2 120.0 . .
C5 C4 C3 120.0 . .
C4 C5 C6 120.0 . .
C4 C5 N1 121.0(3) . .
C6 C5 N1 118.9(3) . .
C5 C6 C7 120.0 . .
C6 C7 C2 120.0 . .
O6 C9 O5 126.0(4) . .
O6 C9 C10 119.1(5) . .
O5 C9 C10 114.8(5) . .
C11 C10 C15 120.0 . .
C11 C10 C9 118.6(3) . .
C15 C10 C9 121.3(3) . .
C10 C11 C12 120.0 . .
C11 C12 C13 120.0 . .
C14 C13 C12 120.0 . .
C14 C13 N1 116.3(4) . .
C12 C13 N1 123.7(4) . .
C15 C14 C13 120.0 . .
C14 C15 C10 120.0 . .
O8 C16 O7 124.7(3) . .
O8 C16 C17 118.3(3) . .
O7 C16 C17 117.0(3) . .
C18 C17 C22 120.0 . .
C18 C17 C16 120.4(2) . .
C22 C17 C16 119.4(2) . .
C19 C18 C17 120.0 . .
C18 C19 C20 120.0 . .
C21 C20 C19 120.0 . .
C21 C20 N2 119.9(2) . .
C19 C20 N2 120.0(2) . .
C22 C21 C20 120.0 . .
C21 C22 C17 120.0 . .
O9 C24 O10 127.0(4) . .
O9 C24 C25 116.6(4) . .
O10 C24 C25 116.4(5) . .
C26 C25 C30 120.0 . .
C26 C25 C24 121.4(3) . .
C30 C25 C24 118.6(3) . .
C27 C26 C25 120.0 . .
C26 C27 C28 120.0 . .
C29 C28 C27 120.0 . .
C29 C28 N2 121.6(3) . .
C27 C28 N2 118.4(3) . .
C28 C29 C30 120.0 . .
C29 C30 C25 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.933(4) .
Zn1 O3 1.936(3) 3_565
Zn1 O3 1.936(3) 2_665
Zn1 O3 1.936(3) .
Zn1 Zn2 3.1464(9) .
Zn1 Zn2 3.1466(9) 2_665
Zn1 Zn2 3.1466(9) 3_565
Zn2 O4 1.898(4) .
Zn2 O10 1.930(4) 7_455
Zn2 O1 1.9377(14) .
Zn2 O9 1.955(3) 8
Zn3 O5 1.850(5) 3
Zn3 O5 1.850(5) .
Zn3 O5 1.850(5) 2
Zn3 O2 2.010(4) .
Zn4 O2 1.9149(12) .
Zn4 O7 1.964(2) .
Zn4 O6 1.967(3) .
Zn4 O8 1.968(2) 2
Zn4 Zn4 3.1452(8) 2
Zn4 Zn4 3.1453(8) 3
O1 Zn2 1.9378(14) 2_665
O1 Zn2 1.9379(14) 3_565
O2 Zn4 1.9149(12) 3
O2 Zn4 1.9149(12) 2
O3 C1 1.255(6) .
O4 C1 1.282(7) .
O5 C9 1.306(8) .
O6 C9 1.247(7) .
O7 C16 1.290(4) .
O8 C16 1.267(4) .
O8 Zn4 1.969(2) 3
O9 C24 1.244(6) .
O9 Zn2 1.955(3) 15_554
O10 C24 1.275(7) .
O10 Zn2 1.930(4) 13_544
N1 C13 1.404(4) .
N1 C5 1.412(5) .
N1 C8 1.414(11) .
N2 C28 1.391(4) .
N2 C23 1.409(7) .
N2 C20 1.424(4) .
C1 C2 1.513(5) .
C2 C3 1.3900 .
C2 C7 1.3900 .
C3 C4 1.3900 .
C4 C5 1.3900 .
C5 C6 1.3900 .
C6 C7 1.3900 .
C9 C10 1.491(5) .
C10 C11 1.3900 .
C10 C15 1.3900 .
C11 C12 1.3900 .
C12 C13 1.3900 .
C13 C14 1.3900 .
C14 C15 1.3900 .
C16 C17 1.478(4) .
C17 C18 1.3900 .
C17 C22 1.3900 .
C18 C19 1.3900 .
C19 C20 1.3900 .
C20 C21 1.3900 .
C21 C22 1.3900 .
C24 C25 1.521(5) .
C25 C26 1.3900 .
C25 C30 1.3900 .
C26 C27 1.3900 .
C27 C28 1.3900 .
C28 C29 1.3900 .
C29 C30 1.3900 .
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 -0.098 -0.033 -0.001 10181 1870 ' '
