#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:28:50 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179921 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/16/7021651.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_7021651
loop_
_publ_author_name
'Schmieder, Phillip'
'Denysenko, Dmytro'
'Grzywa, Maciej'
'Baumgärtner, Benjamin'
'Senkovska, Irena'
'Kaskel, Stefan'
'Sastre, German'
'van Wüllen, Leo'
'Volkmer, Dirk'
_publ_section_title
;
 CFA-1: the first chiral metal-organic framework containing
 Kuratowski-type secondary building units.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10786
_journal_page_last               10797
_journal_paper_doi               10.1039/c3dt50787d
_journal_volume                  42
_journal_year                    2013
_chemical_absolute_configuration ad
_chemical_formula_moiety         '[Zn(CoZn3)(OAc)4(bibta)3]'
_chemical_formula_sum            'C44 H30 N18 O8 Zn5'
_chemical_formula_weight         1265.71
_chemical_name_common            CFA-1
_space_group_IT_number           150
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      150
_symmetry_space_group_name_Hall  'P 3 2"'
_symmetry_space_group_name_H-M   'P 3 2 1'
_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                120.00
_cell_formula_units_Z            2
_cell_length_a                   17.750(3)
_cell_length_b                   17.750(3)
_cell_length_c                   19.192(4)
_cell_measurement_temperature    100(2)
_cell_volume                     5236.6(17)
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'marCCD 1994-2002'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_molecular_graphics    'Diamond 3.1'
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97(Sheldrick, 1997)'
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'MX-225 CCD'
_diffrn_measurement_method       'Δφ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.88561
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_av_unetI/netI     0.0707
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            17630
_diffrn_reflns_theta_full        33.98
_diffrn_reflns_theta_max         33.98
_diffrn_reflns_theta_min         1.65
_diffrn_source                   synchrotron
_diffrn_source_type              'BESSY BL MX-14.2'
_exptl_absorpt_coefficient_mu    2.097
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_diffrn    0.803
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'trigonal prism'
_exptl_crystal_F_000             1268
_exptl_crystal_recrystallization_method N-methylformamide
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_platon_squeeze_details
;
;
_refine_diff_density_max         1.041
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.116
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.033(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         7177
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0450
_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)+(0.0691P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1111
_refine_ls_wR_factor_ref         0.1131
_reflns_number_gt                6609
_reflns_number_total             7177
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt50787d.txt
_cod_data_source_block           sen-116-ds1
_cod_original_cell_volume        5236.7(15)
_cod_database_code               7021651
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'y, x, -z'
'-x+y, -x, z'
'-x, -x+y, -z'
'x-y, -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
Zn1 Zn 0.3333 0.6667 0.73553(3) 0.01547(13) Uani 1 3 d S . .
Zn2 Zn 0.3333 0.6667 0.92204(3) 0.02103(14) Uani 1 3 d S . .
Zn3 Zn 0.12712(2) 0.63128(2) 0.672159(18) 0.01832(10) Uani 1 1 d . . .
O1A O 0.0555(4) 0.6221(4) 0.5675(4) 0.0570(15) Uani 0.57 1 d P A 1
O2A O 0.0065(4) 0.6037(7) 0.6723(4) 0.073(2) Uani 0.57 1 d P A 1
O1B O 0.0454(4) 0.6567(5) 0.6177(5) 0.055(2) Uani 0.43 1 d P A 2
O2B O -0.0168(4) 0.5335(5) 0.6725(4) 0.0463(17) Uani 0.43 1 d P A 2
C1 C -0.0123(5) 0.5968(5) 0.6190(5) 0.083(2) Uani 1 1 d . A .
C2 C -0.1013(4) 0.5755(6) 0.5924(5) 0.113(3) Uani 1 1 d . . .
H2A H -0.1066 0.6279 0.5943 0.135 Uiso 1 1 calc R A .
H2B H -0.1464 0.5300 0.6215 0.135 Uiso 1 1 calc R . .
H2C H -0.1083 0.5550 0.5441 0.135 Uiso 1 1 calc R . .
O3 O 0.3057(7) 0.7327(8) 1.0168(6) 0.058(3) Uani 0.33 1 d PU . .
O4 O 0.2928(8) 0.6602(12) 1.0167(6) 0.064(3) Uani 0.33 1 d PU . .
C3 C 0.3333 0.6667 1.0519(8) 0.142(8) Uani 1 3 d S . .
C4 C 0.3333 0.6667 1.1273(6) 0.164(8) Uani 1 3 d S . .
H4A H 0.3396 0.7216 1.1443 0.197 Uiso 0.33 1 calc PR . .
H4B H 0.3820 0.6604 1.1443 0.197 Uiso 0.33 1 calc PR . .
H4C H 0.2784 0.6180 1.1443 0.197 Uiso 0.33 1 calc PR . .
N1 N 0.25569(17) 0.49349(16) 0.64706(13) 0.0194(5) Uani 1 1 d . A .
N2 N 0.24261(16) 0.55677(16) 0.66966(14) 0.0186(5) Uani 1 1 d . . .
N3 N 0.16899(16) 0.54785(16) 0.64334(15) 0.0203(5) Uani 1 1 d . A .
C5 C 0.1327(2) 0.47645(19) 0.60253(17) 0.0213(6) Uani 1 1 d . . .
C6 C 0.1883(2) 0.4414(2) 0.60456(17) 0.0221(6) Uani 1 1 d . A .
C7 C 0.1687(2) 0.3660(2) 0.5658(2) 0.0290(7) Uani 1 1 d . . .
H7 H 0.2054 0.3413 0.5670 0.035 Uiso 1 1 calc R A .
C8 C 0.0945(2) 0.3303(2) 0.5267(2) 0.0326(8) Uani 1 1 d . A .
H8 H 0.0794 0.2792 0.5006 0.039 Uiso 1 1 calc R . .
C9 C 0.0385(2) 0.3669(2) 0.52327(19) 0.0267(7) Uani 1 1 d . . .
C10 C 0.0574(2) 0.4392(2) 0.56144(18) 0.0247(7) Uani 1 1 d . A .
H10 H 0.0204 0.4636 0.5602 0.030 Uiso 1 1 calc R . .
N4 N 0.14735(15) 0.63271(16) 0.77672(14) 0.0203(5) Uani 1 1 d . A .
N5 N 0.22396(17) 0.64763(17) 0.80086(14) 0.0200(5) Uani 1 1 d . . .
N6 N 0.22334(16) 0.64164(17) 0.86958(13) 0.0196(5) Uani 1 1 d . A .
C11 C 0.0947(2) 0.6161(2) 0.83284(16) 0.0231(6) Uani 1 1 d . . .
C12 C 0.14271(19) 0.6220(2) 0.89214(16) 0.0209(6) Uani 1 1 d . A .
C13 C 0.1071(2) 0.6068(2) 0.95964(17) 0.0259(7) Uani 1 1 d . . .
H13 H 0.1405 0.6107 0.9995 0.031 Uiso 1 1 calc R A .
C14 C 0.0219(2) 0.5860(2) 0.96517(17) 0.0287(7) Uani 1 1 d . . .
C15 C -0.02668(16) 0.58151(17) 0.90472(14) 0.0319(8) Uani 1 1 d . . .
H15 H -0.0854 0.5677 0.9103 0.038 Uiso 1 1 calc R A .
C16 C 0.00735(16) 0.59611(17) 0.83888(14) 0.0299(7) Uani 1 1 d R A .
H16 H -0.0261 0.5930 0.7992 0.036 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 0.0060 0.0030 '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 0.0100 0.0050 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0180 0.0100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.0350 2.0980 '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
N5 Zn1 N5 90.49(10) . 4_565
N5 Zn1 N5 90.49(10) . 2_665
N5 Zn1 N5 90.49(10) 4_565 2_665
N5 Zn1 N2 89.56(9) . 4_565
N5 Zn1 N2 89.59(10) 4_565 4_565
N5 Zn1 N2 179.90(10) 2_665 4_565
N5 Zn1 N2 89.59(10) . .
N5 Zn1 N2 179.90(14) 4_565 .
N5 Zn1 N2 89.56(9) 2_665 .
N2 Zn1 N2 90.36(10) 4_565 .
N5 Zn1 N2 179.90(10) . 2_665
N5 Zn1 N2 89.56(9) 4_565 2_665
N5 Zn1 N2 89.59(10) 2_665 2_665
N2 Zn1 N2 90.36(10) 4_565 2_665
N2 Zn1 N2 90.36(10) . 2_665
O4 Zn2 O4 34.9(7) . 4_565
O4 Zn2 O4 34.9(6) . 2_665
O4 Zn2 O4 34.9(6) 4_565 2_665
O4 Zn2 N6 99.4(4) . .
O4 Zn2 N6 129.2(5) 4_565 .
O4 Zn2 N6 126.5(5) 2_665 .
O4 Zn2 N6 126.5(5) . 4_565
O4 Zn2 N6 99.4(4) 4_565 4_565
O4 Zn2 N6 129.2(5) 2_665 4_565
N6 Zn2 N6 97.71(9) . 4_565
O4 Zn2 N6 129.2(5) . 2_665
O4 Zn2 N6 126.5(5) 4_565 2_665
O4 Zn2 N6 99.4(4) 2_665 2_665
N6 Zn2 N6 97.71(9) . 2_665
N6 Zn2 N6 97.71(9) 4_565 2_665
O4 Zn2 O3 30.4(6) . .
O4 Zn2 O3 36.0(6) 4_565 .
O4 Zn2 O3 59.3(5) 2_665 .
N6 Zn2 O3 94.3(3) . .
N6 Zn2 O3 98.3(3) 4_565 .
N6 Zn2 O3 158.5(3) 2_665 .
O4 Zn2 O3 59.3(5) . 4_565
O4 Zn2 O3 30.4(6) 4_565 4_565
O4 Zn2 O3 36.0(6) 2_665 4_565
N6 Zn2 O3 158.5(3) . 4_565
N6 Zn2 O3 94.3(3) 4_565 4_565
N6 Zn2 O3 98.3(3) 2_665 4_565
O3 Zn2 O3 66.3(4) . 4_565
O4 Zn2 O3 36.0(6) . 2_665
O4 Zn2 O3 59.3(5) 4_565 2_665
O4 Zn2 O3 30.4(6) 2_665 2_665
N6 Zn2 O3 98.3(3) . 2_665
N6 Zn2 O3 158.5(3) 4_565 2_665
N6 Zn2 O3 94.3(3) 2_665 2_665
O3 Zn2 O3 66.3(4) . 2_665
O3 Zn2 O3 66.3(4) 4_565 2_665
O4 Zn2 C3 20.3(4) . .
O4 Zn2 C3 20.3(4) 4_565 .
O4 Zn2 C3 20.3(4) 2_665 .
N6 Zn2 C3 119.59(7) . .
N6 Zn2 C3 119.59(7) 4_565 .
N6 Zn2 C3 119.59(7) 2_665 .
O3 Zn2 C3 39.2(3) . .
O3 Zn2 C3 39.2(3) 4_565 .
O3 Zn2 C3 39.2(3) 2_665 .
O2A Zn3 O1B 39.7(3) . .
O2A Zn3 N4 99.6(2) . .
O1B Zn3 N4 130.6(3) . .
O2A Zn3 N3 125.0(3) . .
O1B Zn3 N3 126.0(3) . .
N4 Zn3 N3 98.65(11) . .
O2A Zn3 N1 130.2(3) . 4_565
O1B Zn3 N1 96.0(2) . 4_565
N4 Zn3 N1 98.23(10) . 4_565
N3 Zn3 N1 97.39(10) . 4_565
O2A Zn3 O2B 29.1(3) . .
O1B Zn3 O2B 60.6(3) . .
N4 Zn3 O2B 97.5(2) . .
N3 Zn3 O2B 97.2(2) . .
N1 Zn3 O2B 156.6(2) 4_565 .
O2A Zn3 O1A 59.5(3) . .
O1B Zn3 O1A 30.9(3) . .
N4 Zn3 O1A 158.96(19) . .
N3 Zn3 O1A 95.71(18) . .
N1 Zn3 O1A 95.07(17) 4_565 .
O2B Zn3 O1A 65.3(3) . .
O2A Zn3 C1 24.7(3) . .
O1B Zn3 C1 24.6(3) . .
N4 Zn3 C1 124.2(2) . .
N3 Zn3 C1 113.24(17) . .
N1 Zn3 C1 120.1(2) 4_565 .
O2B Zn3 C1 36.7(3) . .
O1A Zn3 C1 34.9(3) . .
C1 O1A Zn3 76.9(4) . .
C1 O2A Zn3 105.6(6) . .
C1 O1B Zn3 102.1(6) . .
C1 O2B Zn3 78.8(4) . .
O1B C1 O2A 79.3(8) . .
O1B C1 O1A 55.0(7) . .
O2A C1 O1A 117.3(7) . .
O1B C1 O2B 115.9(7) . .
O2A C1 O2B 47.2(7) . .
O1A C1 O2B 115.3(5) . .
O1B C1 C2 127.9(8) . .
O2A C1 C2 125.4(9) . .
O1A C1 C2 116.7(8) . .
O2B C1 C2 112.7(7) . .
O1B C1 Zn3 53.3(5) . .
O2A C1 Zn3 49.7(4) . .
O1A C1 Zn3 68.1(4) . .
O2B C1 Zn3 64.5(4) . .
C2 C1 Zn3 175.1(7) . .
O4 O3 O4 53.1(11) . 4_565
O4 O3 C3 35.4(6) . .
O4 O3 C3 35.7(6) 4_565 .
O4 O3 Zn2 55.4(6) . .
O4 O3 Zn2 55.6(5) 4_565 .
C3 O3 Zn2 75.3(7) . .
C3 O4 O4 52.4(6) . 4_565
C3 O4 O4 52.4(6) . 2_665
O4 O4 O4 60.000(7) 4_565 2_665
C3 O4 O3 98.3(15) . .
O4 O4 O3 71.9(19) 4_565 .
O4 O4 O3 131.9(19) 2_665 .
C3 O4 O3 86.5(12) . 2_665
O4 O4 O3 115.0(16) 4_565 2_665
O4 O4 O3 55.0(16) 2_665 2_665
O3 O4 O3 173.1(11) . 2_665
C3 O4 Zn2 115.0(11) . .
O4 O4 Zn2 72.6(3) 4_565 .
O4 O4 Zn2 72.6(3) 2_665 .
O3 O4 Zn2 94.2(9) . .
O3 O4 Zn2 88.3(8) 2_665 .
O4 C3 O4 75.1(12) . 4_565
O4 C3 O4 75.1(12) . 2_665
O4 C3 O4 75.1(12) 4_565 2_665
O4 C3 C4 135.3(8) . .
O4 C3 C4 135.3(8) 4_565 .
O4 C3 C4 135.3(8) 2_665 .
O4 C3 O3 46.3(11) . .
O4 C3 O3 57.8(12) 4_565 .
O4 C3 O3 109.8(13) 2_665 .
C4 C3 O3 114.5(6) . .
O4 C3 O3 57.8(12) . 2_665
O4 C3 O3 109.8(13) 4_565 2_665
O4 C3 O3 46.3(12) 2_665 2_665
C4 C3 O3 114.5(6) . 2_665
O3 C3 O3 104.0(7) . 2_665
O4 C3 O3 109.8(13) . 4_565
O4 C3 O3 46.3(12) 4_565 4_565
O4 C3 O3 57.8(12) 2_665 4_565
C4 C3 O3 114.5(6) . 4_565
O3 C3 O3 104.0(7) . 4_565
O3 C3 O3 104.0(7) 2_665 4_565
O4 C3 Zn2 44.7(8) . .
O4 C3 Zn2 44.7(8) 4_565 .
O4 C3 Zn2 44.7(8) 2_665 .
C4 C3 Zn2 180.000(5) . .
O3 C3 Zn2 65.5(6) . .
O3 C3 Zn2 65.5(6) 2_665 .
O3 C3 Zn2 65.5(6) 4_565 .
N2 N1 C6 107.8(2) . .
N2 N1 Zn3 119.39(19) . 2_665
C6 N1 Zn3 132.6(2) . 2_665
N1 N2 N3 110.5(2) . .
N1 N2 Zn1 125.21(19) . .
N3 N2 Zn1 124.13(19) . .
N2 N3 C5 108.1(2) . .
N2 N3 Zn3 120.2(2) . .
C5 N3 Zn3 131.6(2) . .
N3 C5 C10 131.7(3) . .
N3 C5 C6 106.8(3) . .
C10 C5 C6 121.5(3) . .
N1 C6 C5 106.8(3) . .
N1 C6 C7 132.6(3) . .
C5 C6 C7 120.6(3) . .
C8 C7 C6 116.9(3) . .
C7 C8 C9 122.7(3) . .
C10 C9 C8 120.0(3) . .
C10 C9 C9 119.5(2) . 5_556
C8 C9 C9 120.4(2) . 5_556
C9 C10 C5 118.2(3) . .
N5 N4 C11 106.9(2) . .
N5 N4 Zn3 120.09(19) . .
C11 N4 Zn3 132.9(2) . .
N6 N5 N4 111.4(2) . .
N6 N5 Zn1 123.66(19) . .
N4 N5 Zn1 124.72(19) . .
N5 N6 C12 107.6(2) . .
N5 N6 Zn2 120.42(19) . .
C12 N6 Zn2 131.9(2) . .
N4 C11 C12 107.7(3) . .
N4 C11 C16 132.0(3) . .
C12 C11 C16 120.3(3) . .
N6 C12 C11 106.5(3) . .
N6 C12 C13 130.9(3) . .
C11 C12 C13 122.6(3) . .
C14 C13 C12 116.9(3) . .
C13 C14 C15 120.5(3) . .
C13 C14 C14 119.9(4) . 5_557
C15 C14 C14 119.5(3) . 5_557
C16 C15 C14 122.99(16) . .
C15 C16 C11 116.66(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N5 2.191(3) .
Zn1 N5 2.191(3) 4_565
Zn1 N5 2.191(3) 2_665
Zn1 N2 2.203(3) 4_565
Zn1 N2 2.203(3) .
Zn1 N2 2.203(3) 2_665
Zn2 O4 1.936(10) .
Zn2 O4 1.936(10) 4_565
Zn2 O4 1.936(10) 2_665
Zn2 N6 2.038(3) .
Zn2 N6 2.038(3) 4_565
Zn2 N6 2.038(3) 2_665
Zn2 O3 2.345(11) .
Zn2 O3 2.345(11) 4_565
Zn2 O3 2.345(11) 2_665
Zn2 C3 2.493(15) .
Zn3 O2A 1.943(6) .
Zn3 O1B 2.013(6) .
Zn3 N4 2.037(3) .
Zn3 N3 2.038(3) .
Zn3 N1 2.043(3) 4_565
Zn3 O2B 2.259(7) .
Zn3 O1A 2.339(7) .
Zn3 C1 2.455(6) .
O1A C1 1.443(12) .
O2A C1 1.065(10) .
O1B C1 1.045(9) .
O2B C1 1.496(12) .
C1 C2 1.518(8) .
O3 O4 1.19(2) .
O3 O4 1.38(2) 4_565
O3 C3 1.627(12) .
O4 C3 0.952(12) .
O4 O4 1.16(2) 4_565
O4 O4 1.16(2) 2_665
O4 O3 1.38(2) 2_665
C3 O4 0.952(13) 4_565
C3 O4 0.952(12) 2_665
C3 C4 1.447(17) .
C3 O3 1.627(13) 2_665
C3 O3 1.627(12) 4_565
N1 N2 1.328(4) .
N1 C6 1.359(4) .
N1 Zn3 2.043(3) 2_665
N2 N3 1.335(4) .
N3 C5 1.348(4) .
C5 C10 1.401(4) .
C5 C6 1.406(4) .
C6 C7 1.414(5) .
C7 C8 1.366(5) .
C8 C9 1.436(5) .
C9 C10 1.366(5) .
C9 C9 1.482(6) 5_556
N4 N5 1.332(4) .
N4 C11 1.358(4) .
N5 N6 1.323(4) .
N6 C12 1.363(4) .
C11 C12 1.394(4) .
C11 C16 1.413(4) .
C12 C13 1.407(4) .
C13 C14 1.370(5) .
C14 C15 1.423(4) .
C14 C14 1.497(6) 5_557
C15 C16 1.3684 .
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 -0.007 -0.004 -0.002 3291 615 ' '
