#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:32:51 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179667 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/20/4512045.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_4512045
loop_
_publ_author_name
'Agarwal, Rashmi A.'
'Bharadwaj, Parimal K.'
_publ_section_title
;
 Guest Exchange Reactions in Isostructural 3D Porous Coordination Polymers
 of Ni(II), Co(II), and Mn(II)
;
_journal_issue                   11
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              6115
_journal_paper_doi               10.1021/cg501279y
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C63 H39 Cl Co2 N12 O6'
_chemical_formula_sum            'C63 H39 Cl Co2 N12 O6'
_chemical_formula_weight         1213.37
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           159
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 3 -2c'
_symmetry_space_group_name_H-M   'P 3 1 c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                120.000(5)
_cell_formula_units_Z            2
_cell_length_a                   17.033(5)
_cell_length_b                   17.033(5)
_cell_length_c                   13.928(5)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.49
_cell_measurement_theta_min      2.01
_cell_volume                     3499.5(19)
_computing_cell_refinement       'SAINT 6.45 ( Bruker, 2003)'
_computing_data_collection       'SMART 5.628 (Bruker, 2003)'
_computing_data_reduction        'SAINT 6.45 ( Bruker, 2003)'
_computing_molecular_graphics    'DIAMOND 2.1e'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'BRUKER SMART APEX'
_diffrn_measurement_method       /w-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  0.0722
_diffrn_reflns_av_sigmaI/netI    0.0678
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18646
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    0.564
_exptl_absorpt_correction_T_max  0.8955
_exptl_absorpt_correction_T_min  0.8859
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.152
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.888
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.074
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.42(5)
_refine_ls_extinction_method     empirical
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         4371
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0586
_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)+(0.0768P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1396
_refine_ls_wR_factor_ref         0.1528
_reflns_number_gt                2976
_reflns_number_total             4371
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg501279y_si_002.cif
_cod_data_source_block           Compound8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_refine_ls_hydrogen_treatment' value 'Constr' changed
to 'constr' according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4512038--4512047.cif.
;
_cod_original_sg_symbol_H-M      P31c
_cod_database_code               4512045
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, z+1/2'
'-x, -x+y, z+1/2'
'x-y, -y, 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
Co1 Co 0.6667 0.3333 0.00328(7) 0.0292(5) Uani 1 3 d S
Co2 Co 0.6667 0.3333 0.29820(7) 0.0279(5) Uani 1 3 d S
Cl1 Cl 0.6667 0.3333 0.6496(5) 0.0399(4) Uani 1 3 d S
O1 O 0.6462(4) 0.4231(4) 0.0801(4) 0.0322(15) Uani 1 1 d .
O2 O 0.5756(4) 0.3555(4) 0.2182(4) 0.0317(15) Uani 1 1 d .
N1 N 0.7733(5) 0.3349(4) 0.3857(4) 0.0278(18) Uani 1 1 d .
N2 N 0.8891(5) 0.3944(6) 0.4886(5) 0.036(2) Uani 1 1 d .
N3 N 0.7703(6) 0.4398(5) 0.9150(5) 0.037(2) Uani 1 1 d .
N4 N 0.8909(5) 0.4931(6) 0.8136(5) 0.039(2) Uani 1 1 d .
C1 C 0.5927(7) 0.4085(7) 0.1544(8) 0.0262(9) Uani 1 1 d .
C2 C 0.8100(5) 0.3840(5) 0.4590(6) 0.032(2) Uiso 1 1 d .
H2 H 0.7826 0.4118 0.4911 0.038 Uiso 1 1 calc R
C3 C 0.8324(7) 0.2989(7) 0.3658(8) 0.054(3) Uani 1 1 d .
C4 C 0.8233(10) 0.2389(10) 0.2933(10) 0.098(5) Uani 1 1 d .
H4 H 0.7835 0.2219 0.2417 0.117 Uiso 1 1 calc R
C5 C 0.8850(10) 0.2083(10) 0.3115(11) 0.164(9) Uani 1 1 d .
H5 H 0.8758 0.1566 0.2793 0.196 Uiso 1 1 calc R
C6 C 0.9553(12) 0.2478(14) 0.3712(13) 0.200(11) Uani 1 1 d .
H6 H 1.0010 0.2331 0.3674 0.240 Uiso 1 1 calc R
C7 C 0.9613(9) 0.3079(10) 0.4363(12) 0.110(6) Uani 1 1 d .
H7 H 1.0044 0.3275 0.4850 0.132 Uiso 1 1 calc R
C8 C 0.9080(8) 0.3367(7) 0.4301(7) 0.051(3) Uani 1 1 d .
C9 C 0.9409(6) 0.4471(8) 0.5699(7) 0.047(3) Uani 1 1 d .
C10 C 1.0376(7) 0.4963(7) 0.5701(6) 0.043(2) Uani 1 1 d .
H10 H 1.0697 0.4987 0.5151 0.052 Uiso 1 1 calc R
C11 C 1.0819(3) 0.5392(7) 0.6502(8) 0.0333(10) Uani 1 1 d .
C12 C 1.0320(6) 0.5404(6) 0.7336(6) 0.0260(18) Uiso 1 1 d .
H12 H 1.0624 0.5719 0.7886 0.031 Uiso 1 1 calc R
C13 C 0.9416(6) 0.4956(6) 0.7303(6) 0.033(2) Uani 1 1 d .
C14 C 0.8938(3) 0.4508(8) 0.6531(8) 0.0401(12) Uani 1 1 d .
H14 H 0.8309 0.4225 0.6534 0.048 Uiso 1 1 calc R
C15 C 0.8118(5) 0.4176(6) 0.8434(6) 0.034(2) Uiso 1 1 d .
H15 H 0.7895 0.3596 0.8185 0.041 Uiso 1 1 calc R
C16 C 0.8295(6) 0.5281(7) 0.9352(5) 0.041(2) Uani 1 1 d .
C17 C 0.8240(8) 0.5863(7) 1.0015(8) 0.070(4) Uani 1 1 d .
H17 H 0.7703 0.5663 1.0355 0.084 Uiso 1 1 calc R
C18 C 0.8958(10) 0.6735(9) 1.0189(10) 0.142(7) Uani 1 1 d .
H18 H 0.8961 0.7065 1.0722 0.170 Uiso 1 1 calc R
C19 C 0.9706(12) 0.7108(10) 0.9505(12) 0.164(8) Uani 1 1 d .
H19 H 1.0136 0.7721 0.9542 0.197 Uiso 1 1 calc R
C20 C 0.9803(8) 0.6575(8) 0.8789(9) 0.089(4) Uani 1 1 d .
H20 H 1.0309 0.6793 0.8393 0.107 Uiso 1 1 calc R
C21 C 0.9002(8) 0.5610(7) 0.8723(8) 0.051(3) 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'
Co Co 0.3494 0.9721 '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'
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 Co1 O1 94.9(2) 3_665 2_655
O1 Co1 O1 94.9(2) 3_665 .
O1 Co1 O1 94.9(2) 2_655 .
O1 Co1 N3 92.5(2) 3_665 3_664
O1 Co1 N3 81.9(3) 2_655 3_664
O1 Co1 N3 172.2(2) . 3_664
O1 Co1 N3 81.9(3) 3_665 1_554
O1 Co1 N3 172.2(2) 2_655 1_554
O1 Co1 N3 92.5(2) . 1_554
N3 Co1 N3 91.1(3) 3_664 1_554
O1 Co1 N3 172.2(2) 3_665 2_654
O1 Co1 N3 92.5(2) 2_655 2_654
O1 Co1 N3 81.9(3) . 2_654
N3 Co1 N3 91.1(3) 3_664 2_654
N3 Co1 N3 91.1(3) 1_554 2_654
O2 Co2 O2 94.2(2) 2_655 3_665
O2 Co2 O2 94.2(2) 2_655 .
O2 Co2 O2 94.2(2) 3_665 .
O2 Co2 N1 94.3(2) 2_655 .
O2 Co2 N1 80.5(2) 3_665 .
O2 Co2 N1 170.3(2) . .
O2 Co2 N1 80.5(2) 2_655 3_665
O2 Co2 N1 170.3(2) 3_665 3_665
O2 Co2 N1 94.3(2) . 3_665
N1 Co2 N1 91.7(2) . 3_665
O2 Co2 N1 170.3(2) 2_655 2_655
O2 Co2 N1 94.3(2) 3_665 2_655
O2 Co2 N1 80.5(2) . 2_655
N1 Co2 N1 91.7(2) . 2_655
N1 Co2 N1 91.7(2) 3_665 2_655
C1 O1 Co1 129.3(6) . .
C1 O2 Co2 127.7(6) . .
C2 N1 C3 102.5(8) . .
C2 N1 Co2 126.3(7) . .
C3 N1 Co2 130.0(6) . .
C2 N2 C8 107.0(7) . .
C2 N2 C9 126.1(8) . .
C8 N2 C9 126.6(7) . .
C16 N3 C15 104.7(8) . .
C16 N3 Co1 130.7(6) . 1_556
C15 N3 Co1 119.6(6) . 1_556
C21 N4 C15 104.8(8) . .
C21 N4 C13 130.5(8) . .
C15 N4 C13 124.2(7) . .
O2 C1 O1 127.7(4) . .
O2 C1 C11 118.6(9) . 6_564
O1 C1 C11 113.4(9) . 6_564
N1 C2 N2 117.9(8) . .
N1 C2 H2 121.0 . .
N2 C2 H2 121.0 . .
C4 C3 C8 122.0(10) . .
C4 C3 N1 127.4(10) . .
C8 C3 N1 110.5(8) . .
C3 C4 C5 108.2(11) . .
C3 C4 H4 125.9 . .
C5 C4 H4 125.9 . .
C6 C5 C4 125.0(11) . .
C6 C5 H5 117.5 . .
C4 C5 H5 117.5 . .
C5 C6 C7 121.1(13) . .
C5 C6 H6 119.5 . .
C7 C6 H6 119.5 . .
C8 C7 C6 118.0(13) . .
C8 C7 H7 121.0 . .
C6 C7 H7 121.0 . .
C7 C8 C3 122.8(10) . .
C7 C8 N2 134.2(10) . .
C3 C8 N2 101.8(8) . .
C10 C9 C14 118.7(8) . .
C10 C9 N2 122.4(8) . .
C14 C9 N2 118.8(8) . .
C11 C10 C9 119.5(8) . .
C11 C10 H10 120.2 . .
C9 C10 H10 120.2 . .
C10 C11 C12 120.1(4) . .
C10 C11 C1 121.6(9) . 6_665
C12 C11 C1 118.3(9) . 6_665
C13 C12 C11 118.9(8) . .
C13 C12 H12 120.6 . .
C11 C12 H12 120.6 . .
C12 C13 C14 123.7(7) . .
C12 C13 N4 119.6(8) . .
C14 C13 N4 116.6(8) . .
C13 C14 C9 118.9(4) . .
C13 C14 H14 120.5 . .
C9 C14 H14 120.5 . .
N3 C15 N4 110.9(8) . .
N3 C15 H15 124.6 . .
N4 C15 H15 124.6 . .
N3 C16 C21 109.7(8) . .
N3 C16 C17 130.5(8) . .
C21 C16 C17 119.6(10) . .
C16 C17 C18 122.6(10) . .
C16 C17 H17 118.7 . .
C18 C17 H17 118.7 . .
C17 C18 C19 117.5(12) . .
C17 C18 H18 121.3 . .
C19 C18 H18 121.3 . .
C20 C19 C18 122.6(13) . .
C20 C19 H19 118.7 . .
C18 C19 H19 118.7 . .
C19 C20 C21 113.9(11) . .
C19 C20 H20 123.0 . .
C21 C20 H20 123.0 . .
N4 C21 C16 109.5(9) . .
N4 C21 C20 127.8(10) . .
C16 C21 C20 122.3(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.035(6) 3_665
Co1 O1 2.035(6) 2_655
Co1 O1 2.035(6) .
Co1 N3 2.171(8) 3_664
Co1 N3 2.171(8) 1_554
Co1 N3 2.171(8) 2_654
Co2 O2 2.091(6) 2_655
Co2 O2 2.091(6) 3_665
Co2 O2 2.091(6) .
Co2 N1 2.177(8) .
Co2 N1 2.177(8) 3_665
Co2 N1 2.177(8) 2_655
O1 C1 1.317(11) .
O2 C1 1.194(11) .
N1 C2 1.268(10) .
N1 C3 1.442(12) .
N2 C2 1.332(10) .
N2 C8 1.431(12) .
N2 C9 1.440(11) .
N3 C16 1.357(13) .
N3 C15 1.381(10) .
N3 Co1 2.171(8) 1_556
N4 C21 1.359(13) .
N4 C15 1.382(10) .
N4 C13 1.435(10) .
C1 C11 1.510(5) 6_564
C2 H2 0.9300 .
C3 C4 1.389(13) .
C3 C8 1.431(13) .
C4 C5 1.408(18) .
C4 H4 0.9300 .
C5 C6 1.331(17) .
C5 H5 0.9300 .
C6 C7 1.334(17) .
C6 H6 0.9300 .
C7 C8 1.231(14) .
C7 H7 0.9300 .
C9 C10 1.427(13) .
C9 C14 1.429(13) .
C10 C11 1.340(14) .
C10 H10 0.9300 .
C11 C12 1.446(13) .
C11 C1 1.510(6) 6_665
C12 C13 1.334(12) .
C12 H12 0.9300 .
C13 C14 1.334(13) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 C21 1.362(13) .
C16 C17 1.393(12) .
C17 C18 1.394(16) .
C17 H17 0.9300 .
C18 C19 1.458(16) .
C18 H18 0.9300 .
C19 C20 1.413(14) .
C19 H19 0.9300 .
C20 C21 1.527(14) .
C20 H20 0.9300 .
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
O1 Co1 O1 C1 -94.2(6) 3_665 .
O1 Co1 O1 C1 1.1(7) 2_655 .
N3 Co1 O1 C1 67(2) 3_664 .
N3 Co1 O1 C1 -176.3(7) 1_554 .
N3 Co1 O1 C1 92.9(7) 2_654 .
O2 Co2 O2 C1 -98.6(6) 2_655 .
O2 Co2 O2 C1 -4.1(7) 3_665 .
N1 Co2 O2 C1 52.7(17) . .
N1 Co2 O2 C1 -179.4(7) 3_665 .
N1 Co2 O2 C1 89.6(7) 2_655 .
O2 Co2 N1 C2 -171.4(6) 2_655 .
O2 Co2 N1 C2 95.0(6) 3_665 .
O2 Co2 N1 C2 37.3(18) . .
N1 Co2 N1 C2 -90.8(5) 3_665 .
N1 Co2 N1 C2 1.0(7) 2_655 .
O2 Co2 N1 C3 23.8(8) 2_655 .
O2 Co2 N1 C3 -69.7(8) 3_665 .
O2 Co2 N1 C3 -127.5(15) . .
N1 Co2 N1 C3 104.5(8) 3_665 .
N1 Co2 N1 C3 -163.8(8) 2_655 .
Co2 O2 C1 O1 47.3(16) . .
Co2 O2 C1 C11 -138.7(8) . 6_564
Co1 O1 C1 O2 36.0(16) . .
Co1 O1 C1 C11 -138.3(8) . 6_564
C3 N1 C2 N2 5.6(10) . .
Co2 N1 C2 N2 -162.5(6) . .
C8 N2 C2 N1 -5.3(11) . .
C9 N2 C2 N1 -180.0(9) . .
C2 N1 C3 C4 178.7(12) . .
Co2 N1 C3 C4 -13.8(16) . .
C2 N1 C3 C8 -3.8(11) . .
Co2 N1 C3 C8 163.7(7) . .
C8 C3 C4 C5 14.2(19) . .
N1 C3 C4 C5 -168.7(12) . .
C3 C4 C5 C6 -17(3) . .
C4 C5 C6 C7 16(4) . .
C5 C6 C7 C8 -11(3) . .
C6 C7 C8 C3 10(3) . .
C6 C7 C8 N2 174.3(17) . .
C4 C3 C8 C7 -13(2) . .
N1 C3 C8 C7 169.9(13) . .
C4 C3 C8 N2 178.6(12) . .
N1 C3 C8 N2 1.0(12) . .
C2 N2 C8 C7 -164.8(16) . .
C9 N2 C8 C7 10(2) . .
C2 N2 C8 C3 2.1(11) . .
C9 N2 C8 C3 176.8(9) . .
C2 N2 C9 C10 -144.6(10) . .
C8 N2 C9 C10 41.7(15) . .
C2 N2 C9 C14 34.9(15) . .
C8 N2 C9 C14 -138.8(11) . .
C14 C9 C10 C11 4.9(16) . .
N2 C9 C10 C11 -175.6(10) . .
C9 C10 C11 C12 -4.0(18) . .
C9 C10 C11 C1 179.4(10) . 6_665
C10 C11 C12 C13 2.4(17) . .
C1 C11 C12 C13 179.0(9) 6_665 .
C11 C12 C13 C14 -1.6(14) . .
C11 C12 C13 N4 177.6(8) . .
C21 N4 C13 C12 48.4(14) . .
C15 N4 C13 C12 -140.3(9) . .
C21 N4 C13 C14 -132.4(12) . .
C15 N4 C13 C14 38.9(13) . .
C12 C13 C14 C9 2.5(19) . .
N4 C13 C14 C9 -176.7(8) . .
C10 C9 C14 C13 -4.0(19) . .
N2 C9 C14 C13 176.4(8) . .
C16 N3 C15 N4 -5.7(9) . .
Co1 N3 C15 N4 -163.4(6) 1_556 .
C21 N4 C15 N3 3.7(10) . .
C13 N4 C15 N3 -169.5(8) . .
C15 N3 C16 C21 5.5(10) . .
Co1 N3 C16 C21 159.8(7) 1_556 .
C15 N3 C16 C17 -179.8(10) . .
Co1 N3 C16 C17 -25.5(15) 1_556 .
N3 C16 C17 C18 173.6(13) . .
C21 C16 C17 C18 -12.1(18) . .
C16 C17 C18 C19 14(2) . .
C17 C18 C19 C20 -11(3) . .
C18 C19 C20 C21 7(3) . .
C15 N4 C21 C16 -0.1(11) . .
C13 N4 C21 C16 172.5(9) . .
C15 N4 C21 C20 173.3(11) . .
C13 N4 C21 C20 -14.1(19) . .
N3 C16 C21 N4 -3.5(12) . .
C17 C16 C21 N4 -178.9(10) . .
N3 C16 C21 C20 -177.4(10) . .
C17 C16 C21 C20 7.3(16) . .
C19 C20 C21 N4 -177.4(15) . .
C19 C20 C21 C16 -5(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 0.000 0.000 -0.061 1140 192 ' '
