#------------------------------------------------------------------------------
#$Date: 2016-03-22 13:02:56 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178970 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/99/4119915.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_4119915
loop_
_publ_author_name
'Sabrina Freye'
'Reent Michel'
'Dietmar Stalke'
'Martin Pawliczek'
'Holm Frauendorf'
'Guido H. Clever'
_publ_section_title
;
 Template Control over Dimerization and Guest Selectivity of
 Interpenetrated Coordination Cages
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8476
_journal_page_last               8479
_journal_paper_doi               10.1021/ja403184a
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C288 H200 B6.67 Cl1.33 F26.67 N16 O16 Pd4'
_chemical_formula_weight         5192.23
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      cubic
_space_group_IT_number           222
_space_group_name_Hall           '-P 4a 2bc 3'
_space_group_name_H-M_alt        'P n -3 n'
_symmetry_space_group_name_Hall  '-P 4a 2bc 3'
_symmetry_space_group_name_H-M   'P n -3 n :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2012
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   39.030(2)
_cell_length_b                   39.030(2)
_cell_length_c                   39.030(2)
_cell_measurement_temperature    100(2)
_cell_volume                     59456(5)
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.339
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_av_unetI/netI     0.0080
_diffrn_reflns_Laue_measured_fraction_full 0.339
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            270514
_diffrn_reflns_point_group_measured_fraction_full 0.339
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         17.260
_diffrn_reflns_theta_min         1.043
_exptl_absorpt_coefficient_mu    0.243
_exptl_crystal_density_diffrn    0.870
_exptl_crystal_F_000             15888
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.080
_platon_squeeze_details
;
;
_refine_diff_density_max         2.520
_refine_diff_density_min         -0.777
_refine_diff_density_rms         0.254
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   5.460
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         3048
_refine_ls_number_restraints     1564
_refine_ls_restrained_S_all      4.596
_refine_ls_R_factor_all          0.2266
_refine_ls_R_factor_gt           0.2212
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.1000P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5388
_refine_ls_wR_factor_ref         0.5471
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2713
_reflns_number_total             3048
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja403184a_si_002.cif
_cod_data_source_block           pn-3n_a_shelxl
_cod_original_cell_volume        59456(9)
_cod_database_code               4119915
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.953
_shelx_estimated_absorpt_t_max   0.981
_shelxl_version_number           2012-9
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x, y'
'z, -x+1/2, -y+1/2'
'-z+1/2, -x+1/2, y'
'-z+1/2, x, -y+1/2'
'y, z, x'
'-y+1/2, z, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y+1/2, -z+1/2, x'
'y, x, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'y, -x+1/2, z'
'-y+1/2, x, z'
'x, z, -y+1/2'
'-x+1/2, z, y'
'-x+1/2, -z+1/2, -y+1/2'
'x, -z+1/2, y'
'z, y, -x+1/2'
'z, -y+1/2, x'
'-z+1/2, y, x'
'-z+1/2, -y+1/2, -x+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x-1/2, -y, z-1/2'
'-x, y-1/2, z-1/2'
'-z, -x, -y'
'-z, x-1/2, y-1/2'
'z-1/2, x-1/2, -y'
'z-1/2, -x, y-1/2'
'-y, -z, -x'
'y-1/2, -z, x-1/2'
'-y, z-1/2, x-1/2'
'y-1/2, z-1/2, -x'
'-y, -x, z-1/2'
'y-1/2, x-1/2, z-1/2'
'-y, x-1/2, -z'
'y-1/2, -x, -z'
'-x, -z, y-1/2'
'x-1/2, -z, -y'
'x-1/2, z-1/2, y-1/2'
'-x, z-1/2, -y'
'-z, -y, x-1/2'
'-z, y-1/2, -x'
'z-1/2, -y, -x'
'z-1/2, y-1/2, x-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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.2500 0.7500 0.2500 0.066(4) Uani 1 8 d S T P . .
Cl2 Cl 0.2500 0.355(5) 0.2500 0.22(6) Uani 0.1667 4 d S TU P . .
Pd1 Pd 0.2500 0.44470(12) 0.2500 0.129(2) Uani 1 4 d DS TU P . .
Pd2 Pd 0.2500 0.83003(8) 0.2500 0.0677(19) Uani 1 4 d DS TU P . .
N2 N 0.2888(3) 0.8289(3) 0.2839(3) 0.066(4) Uani 1 1 d D U . . .
O1 O 0.3799(3) 0.6326(3) 0.2476(3) 0.095(4) Uani 1 1 d D U . . .
O2 O 0.4690(5) 0.6267(5) 0.1160(5) 0.168(6) Uani 1 1 d D U . . .
N1 N 0.2906(4) 0.4439(5) 0.2820(5) 0.146(7) Uani 1 1 d D U . . .
C1 C 0.2968(6) 0.4153(6) 0.3017(6) 0.174(10) Uani 1 1 d D U . . .
H1 H 0.2812 0.3967 0.3011 0.208 Uiso 1 1 calc R U . . .
C2 C 0.3254(5) 0.4134(6) 0.3221(6) 0.180(10) Uani 1 1 d D U . . .
H2 H 0.3294 0.3938 0.3360 0.216 Uiso 1 1 calc R U . . .
C3 C 0.3479(6) 0.4403(5) 0.3221(6) 0.170(9) Uani 1 1 d D U . . .
H3 H 0.3675 0.4396 0.3365 0.204 Uiso 1 1 calc R U . . .
C4 C 0.3426(5) 0.4684(5) 0.3014(6) 0.140(7) Uani 1 1 d D U . . .
C5 C 0.3135(5) 0.4704(5) 0.2819(6) 0.135(7) Uani 1 1 d D U . . .
H5 H 0.3092 0.4901 0.2682 0.162 Uiso 1 1 calc R U . . .
C6 C 0.3670(6) 0.4967(6) 0.3028(7) 0.146(8) Uani 1 1 d D U . . .
C7 C 0.3858(6) 0.5203(6) 0.2989(7) 0.141(8) Uani 1 1 d D U . . .
C8 C 0.4107(4) 0.5471(4) 0.2992(5) 0.126(6) Uani 1 1 d D U . . .
C9 C 0.4038(4) 0.5757(4) 0.2802(4) 0.113(6) Uani 1 1 d D U . . .
H9 H 0.3822 0.5777 0.2692 0.135 Uiso 1 1 calc R U . . .
C10 C 0.4274(4) 0.6019(4) 0.2764(4) 0.107(5) Uani 1 1 d D U . . .
C11 C 0.4582(4) 0.5992(4) 0.2936(5) 0.116(6) Uani 1 1 d D U . . .
C12 C 0.4656(5) 0.5695(5) 0.3116(6) 0.130(7) Uani 1 1 d D U . . .
H12 H 0.4873 0.5673 0.3225 0.156 Uiso 1 1 calc R U . . .
C13 C 0.4424(4) 0.5430(5) 0.3142(6) 0.137(7) Uani 1 1 d D U . . .
H13 H 0.4481 0.5225 0.3259 0.164 Uiso 1 1 calc R U . . .
C14 C 0.4883(4) 0.6249(5) 0.2937(6) 0.116(6) Uani 1 1 d D U . . .
H14A H 0.4889 0.6357 0.3167 0.139 Uiso 1 1 calc R U . . .
H14B H 0.5097 0.6116 0.2913 0.139 Uiso 1 1 calc R U . . .
C15 C 0.4891(4) 0.6521(5) 0.2685(6) 0.111(6) Uani 1 1 d D U . . .
H15A H 0.4874 0.6420 0.2452 0.133 Uiso 1 1 calc R U . . .
H15B H 0.5112 0.6644 0.2701 0.133 Uiso 1 1 calc R U . . .
C16 C 0.4412(3) 0.7327(4) 0.2934(4) 0.095(5) Uani 1 1 d D U . . .
H16 H 0.4468 0.7547 0.3022 0.115 Uiso 1 1 calc R U . . .
C17 C 0.4670(4) 0.7095(4) 0.2863(4) 0.108(6) Uani 1 1 d D U . . .
H17 H 0.4902 0.7158 0.2902 0.130 Uiso 1 1 calc R U . . .
C18 C 0.4596(3) 0.6778(4) 0.2737(5) 0.100(5) Uani 1 1 d D U . . .
C19 C 0.4255(4) 0.6688(4) 0.2682(5) 0.096(5) Uani 1 1 d D U . . .
C20 C 0.3997(4) 0.6917(4) 0.2753(4) 0.088(5) Uani 1 1 d D U . . .
H20 H 0.3765 0.6854 0.2716 0.106 Uiso 1 1 calc R U . . .
C21 C 0.4075(3) 0.7241(4) 0.2877(4) 0.079(5) Uani 1 1 d D U . . .
C22 C 0.3817(4) 0.7491(4) 0.2935(5) 0.077(5) Uani 1 1 d D U . . .
C23 C 0.3619(4) 0.7711(4) 0.3011(4) 0.072(5) Uani 1 1 d D U . . .
C24 C 0.3115(3) 0.8026(3) 0.2824(3) 0.063(4) Uani 1 1 d D U . . .
H24 H 0.3089 0.7857 0.2650 0.076 Uiso 1 1 calc R U . . .
C25 C 0.3381(3) 0.7998(4) 0.3052(3) 0.074(4) Uani 1 1 d D U . . .
C26 C 0.3421(4) 0.8240(4) 0.3306(4) 0.085(5) Uani 1 1 d D U . . .
H26 H 0.3603 0.8223 0.3467 0.102 Uiso 1 1 calc R U . . .
C27 C 0.3193(4) 0.8507(4) 0.3322(4) 0.084(5) Uani 1 1 d D U . . .
H27 H 0.3218 0.8677 0.3494 0.101 Uiso 1 1 calc R U . . .
C28 C 0.2929(4) 0.8530(4) 0.3090(4) 0.075(5) Uani 1 1 d D U . . .
H28 H 0.2772 0.8716 0.3104 0.090 Uiso 1 1 calc R U . . .
C29 C 0.4169(5) 0.6326(3) 0.2518(5) 0.093(4) Uani 1 1 d D U . . .
C30 C 0.4319(4) 0.6294(4) 0.2169(5) 0.107(5) Uani 1 1 d D U . . .
C31 C 0.4473(4) 0.6007(5) 0.2045(4) 0.128(7) Uani 1 1 d D U . . .
H31 H 0.4492 0.5811 0.2188 0.154 Uiso 1 1 calc R U . . .
C32 C 0.4602(5) 0.5993(5) 0.1717(5) 0.146(7) Uani 1 1 d D U . . .
H32 H 0.4714 0.5791 0.1639 0.176 Uiso 1 1 calc R U . . .
C33 C 0.4570(6) 0.6268(5) 0.1501(5) 0.140(7) Uani 1 1 d D U . . .
C34 C 0.4412(5) 0.6562(5) 0.1618(4) 0.126(6) Uani 1 1 d D U . . .
H34 H 0.4381 0.6755 0.1472 0.151 Uiso 1 1 calc R U . . .
C35 C 0.4300(5) 0.6569(5) 0.1950(4) 0.105(5) Uani 1 1 d D U . . .
H35 H 0.4203 0.6775 0.2034 0.126 Uiso 1 1 calc R U . . .
C36 C 0.4871(9) 0.5963(9) 0.1024(8) 0.197(12) Uani 1 1 d . U . . .
H36A H 0.4713 0.5768 0.1018 0.295 Uiso 1 1 calc R U . . .
H36B H 0.5066 0.5908 0.1173 0.295 Uiso 1 1 calc R U . . .
H36C H 0.4954 0.6011 0.0792 0.295 Uiso 1 1 calc R U . . .
B1 B 0.2832(10) 0.5622(10) 0.3258(10) 0.185(10) Uiso 0.5 1 d D U P . .
F1 F 0.269(2) 0.5905(15) 0.339(2) 0.185(10) Uiso 0.140(14) 1 d D U P A 1
F2 F 0.265(2) 0.549(2) 0.2986(17) 0.185(10) Uiso 0.140(14) 1 d D U P A 1
F3 F 0.3168(11) 0.564(2) 0.319(2) 0.185(10) Uiso 0.140(14) 1 d D U P A 1
F4 F 0.291(2) 0.5375(18) 0.3489(19) 0.185(10) Uiso 0.140(14) 1 d D U P A 1
F1' F 0.2937(11) 0.5806(11) 0.3523(10) 0.185(10) Uiso 0.360(14) 1 d D U P A 2
F2' F 0.2529(9) 0.5773(12) 0.3133(12) 0.185(10) Uiso 0.360(14) 1 d D U P A 2
F3' F 0.3032(11) 0.5585(12) 0.2986(10) 0.185(10) Uiso 0.360(14) 1 d D U P A 2
F4' F 0.2799(11) 0.5283(8) 0.3278(12) 0.185(10) Uiso 0.360(14) 1 d D U P A 2
B2 B 0.3956(13) 0.3880(12) 0.4038(14) 0.217(14) Uiso 0.3333 1 d D U P B -1
F5 F 0.3890(16) 0.4035(13) 0.4333(15) 0.217(14) Uiso 0.3333 1 d D U P B -1
F6 F 0.4041(14) 0.3539(10) 0.4094(15) 0.217(14) Uiso 0.3333 1 d D U P B -1
F7 F 0.3715(16) 0.3876(17) 0.380(2) 0.217(14) Uiso 0.3333 1 d D U P B -1
F8 F 0.4160(17) 0.4038(13) 0.3811(16) 0.217(14) Uiso 0.3333 1 d D U P B -1
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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'
Pd Pd -0.9988 1.0072 '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
N1 Pd1 N1 89.98(2) 3 23
N1 Pd1 N1 89.985(19) 3 21
N1 Pd1 N1 178.1(11) 23 21
N1 Pd1 N1 178.1(11) 3 .
N1 Pd1 N1 89.983(19) 23 .
N1 Pd1 N1 89.99(2) 21 .
N2 Pd2 N2 177.6(7) . 3
N2 Pd2 N2 89.977(16) . 23
N2 Pd2 N2 89.974(18) 3 23
N2 Pd2 N2 89.971(18) . 21
N2 Pd2 N2 89.974(16) 3 21
N2 Pd2 N2 177.6(7) 23 21
C24 N2 C28 118.6(11) . .
C24 N2 Pd2 118.5(9) . .
C28 N2 Pd2 122.9(9) . .
C33 O2 C36 119.8(19) . .
C5 N1 C1 119.9(13) . .
C5 N1 Pd1 119.9(12) . .
C1 N1 Pd1 119.9(12) . .
C2 C1 N1 120.9(15) . .
C3 C2 C1 118.6(15) . .
C2 C3 C4 120.9(15) . .
C5 C4 C3 119.7(14) . .
C5 C4 C6 121.4(16) . .
C3 C4 C6 118.8(16) . .
N1 C5 C4 119.9(14) . .
C7 C6 C4 170(3) . .
C6 C7 C8 171(3) . .
C9 C8 C13 120.0(13) . .
C9 C8 C7 117.4(15) . .
C13 C8 C7 122.0(15) . .
C8 C9 C10 122.0(13) . .
C11 C10 C9 118.2(12) . .
C11 C10 C29 125.1(14) . .
C9 C10 C29 116.7(13) . .
C10 C11 C12 119.5(13) . .
C10 C11 C14 127.9(13) . .
C12 C11 C14 112.5(13) . .
C13 C12 C11 121.7(14) . .
C12 C13 C8 118.2(14) . .
C15 C14 C11 119.4(14) . .
C14 C15 C18 111.7(15) . .
C21 C16 C17 120.2(13) . .
C18 C17 C16 120.7(13) . .
C17 C18 C19 119.4(12) . .
C17 C18 C15 118.6(13) . .
C19 C18 C15 121.9(13) . .
C20 C19 C18 120.2(12) . .
C20 C19 C29 120.4(12) . .
C18 C19 C29 119.3(13) . .
C19 C20 C21 120.1(12) . .
C16 C21 C20 119.4(12) . .
C16 C21 C22 119.0(13) . .
C20 C21 C22 121.6(12) . .
C23 C22 C21 173.4(19) . .
C22 C23 C25 171.6(18) . .
N2 C24 C25 121.7(11) . .
C24 C25 C26 119.8(12) . .
C24 C25 C23 118.0(12) . .
C26 C25 C23 122.2(12) . .
C27 C26 C25 118.7(12) . .
C26 C27 C28 120.5(12) . .
N2 C28 C27 120.8(12) . .
O1 C29 C30 106.7(15) . .
O1 C29 C19 104.7(11) . .
C30 C29 C19 111.1(13) . .
O1 C29 C10 109.0(12) . .
C30 C29 C10 113.0(12) . .
C19 C29 C10 112.0(15) . .
C31 C30 C35 116.5(17) . .
C31 C30 C29 124.5(14) . .
C35 C30 C29 119.0(13) . .
C30 C31 C32 121.6(17) . .
C33 C32 C31 120.4(15) . .
C32 C33 C34 119.3(16) . .
C32 C33 O2 123.1(16) . .
C34 C33 O2 117.6(15) . .
C35 C34 C33 118.1(15) . .
C34 C35 C30 123.9(16) . .
F3' B1 F1' 120(3) . .
F3' B1 F4' 90(3) . .
F1' B1 F4' 121(3) . .
F1 B1 F3 116.1(18) . .
F1 B1 F4 115.3(18) . .
F3 B1 F4 87(3) . .
F1 B1 F2 113.1(16) . .
F3 B1 F2 111.6(17) . .
F4 B1 F2 111.3(18) . .
F3' B1 F2' 105(3) . .
F1' B1 F2' 108(3) . .
F4' B1 F2' 111(3) . .
F5 B2 F7 119(4) . .
F5 B2 F8 119(3) . .
F7 B2 F8 88(4) . .
F5 B2 F6 110(3) . .
F7 B2 F6 106(3) . .
F8 B2 F6 114(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 N1 2.017(14) 3
Pd1 N1 2.017(14) 23
Pd1 N1 2.017(14) 21
Pd1 N1 2.018(14) .
Pd2 N2 2.013(11) .
Pd2 N2 2.014(11) 3
Pd2 N2 2.014(11) 23
Pd2 N2 2.014(11) 21
N2 C24 1.359(12) .
N2 C28 1.365(12) .
O1 C29 1.45(2) .
O2 C33 1.41(2) .
O2 C36 1.48(3) .
N1 C5 1.367(13) .
N1 C1 1.374(13) .
C1 C2 1.373(14) .
C2 C3 1.369(14) .
C3 C4 1.379(13) .
C4 C5 1.369(13) .
C4 C6 1.46(2) .
C6 C7 1.19(2) .
C7 C8 1.42(2) .
C8 C9 1.368(13) .
C8 C13 1.380(13) .
C9 C10 1.383(13) .
C10 C11 1.381(12) .
C10 C29 1.589(17) .
C11 C12 1.386(13) .
C11 C14 1.543(19) .
C12 C13 1.379(13) .
C14 C15 1.45(3) .
C15 C18 1.541(19) .
C16 C21 1.376(12) .
C16 C17 1.383(13) .
C17 C18 1.363(12) .
C18 C19 1.391(12) .
C19 C20 1.377(12) .
C19 C29 1.587(17) .
C20 C21 1.387(12) .
C21 C22 1.421(19) .
C22 C23 1.194(18) .
C23 C25 1.46(2) .
C24 C25 1.373(12) .
C25 C26 1.380(12) .
C26 C27 1.372(13) .
C27 C28 1.378(12) .
C29 C30 1.49(2) .
C30 C31 1.362(13) .
C30 C35 1.372(13) .
C31 C32 1.378(13) .
C32 C33 1.370(14) .
C33 C34 1.381(13) .
C34 C35 1.368(13) .
B1 F3' 1.32(3) .
B1 F1' 1.32(3) .
B1 F1 1.33(2) .
B1 F4' 1.33(3) .
B1 F3 1.34(2) .
B1 F4 1.35(2) .
B1 F2 1.38(2) .
B1 F2' 1.41(3) .
B2 F5 1.32(3) .
B2 F7 1.33(3) .
B2 F8 1.34(3) .
B2 F6 1.39(3) .
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 -0.006 -0.012 -0.007 25268 7094 ' '
