#------------------------------------------------------------------------------
#$Date: 2016-03-22 21:58:49 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179029 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/27/4122743.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_4122743
loop_
_publ_author_name
'Henkelis, James J.'
'Carruthers, Christopher J.'
'Chambers, Scott E.'
'Clowes, Rob'
'Cooper, Andrew I.'
'Fisher, Julie'
'Hardie, Michaele J.'
_publ_section_title
;
 Metallo-cryptophanes decorated with bis-N-heterocyclic carbene ligands:
 self-assembly and guest uptake into a nonporous crystalline lattice.
;
_journal_issue                   41
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14393
_journal_page_last               14396
_journal_paper_doi               10.1021/ja508502u
_journal_volume                  136
_journal_year                    2014
_chemical_formula_sum            'C179 H162 B6 F24 N26 O34 Pd3'
_chemical_formula_weight         4061.41
_chemical_name_systematic
; 
di(tris(isonicotinoyl)-cyclotriguaiacylene}
tri[1,1'-methylenebis(3-(naphthalen-2-ylmethyl)-
imidazol-2-ylidene)]tripalladium(II) tetrafluoroborate 
nitromethane clathrate
;
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_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                   24.6185(14)
_cell_length_b                   24.6185(14)
_cell_length_c                   20.3337(12)
_cell_measurement_temperature    100(2)
_cell_volume                     10672.6(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'station I19 Diamond Light Source'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.68890
_diffrn_reflns_av_R_equivalents  0.0872
_diffrn_reflns_av_sigmaI/netI    0.0312
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            56227
_diffrn_reflns_theta_full        20.17
_diffrn_reflns_theta_max         20.17
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    0.340
_exptl_absorpt_correction_T_max  0.9540
_exptl_absorpt_correction_T_min  0.9229
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             4148
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_platon_squeeze_details
;
Eight additional nitromethane molecules per unit cell were
included in the formaul consistent with void calc above 
and other ananlyses
;
_refine_diff_density_max         0.797
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.373
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         3862
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.373
_refine_ls_R_factor_all          0.1269
_refine_ls_R_factor_gt           0.1082
_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)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3142
_refine_ls_wR_factor_ref         0.3312
_reflns_number_gt                2995
_reflns_number_total             3862
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja508502u_si_004.cif
_cod_data_source_block           c:
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
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 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 4122738--4122744.cif.
;
_cod_original_sg_symbol_H-M      P6(3)/m
_cod_database_code               4122743
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x-y, x, z+1/2'
'-y, x-y, z'
'-x, -y, z+1/2'
'-x+y, -x, z'
'y, -x+y, z+1/2'
'-x, -y, -z'
'-x+y, -x, -z-1/2'
'y, -x+y, -z'
'x, y, -z-1/2'
'x-y, x, -z'
'-y, x-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
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.98082(5) 0.21958(5) 0.2500 0.0815(6) Uani 1 2 d S . .
F1 F 1.0000 0.0000 0.5768(8) 0.093(5) Uani 0.50 3 d SP . .
O1 O 0.8859(7) 0.4451(7) 0.4923(8) 0.204(5) Uiso 1 1 d D . .
N1 N 1.0833(4) 0.2087(3) 0.3070(3) 0.077(2) Uani 1 1 d . . .
C1 C 1.1174(8) 0.2414(7) 0.2500 0.100(4) Uani 1 2 d S . .
H1A H 1.1590 0.2445 0.2500 0.120 Uiso 1 2 calc SR . .
H1B H 1.1238 0.2844 0.2500 0.120 Uiso 1 2 calc SR . .
B1 B 1.0000 0.0000 0.5000 0.096(9) Uani 1 6 d S . .
F2 F 0.9580(5) 0.0187(5) 0.4842(5) 0.087(3) Uani 0.50 1 d P . .
O2 O 0.8412(6) 0.3193(5) 0.4815(6) 0.151(3) Uani 1 1 d . B .
N2 N 1.0009(4) 0.1533(4) 0.3658(4) 0.086(2) Uani 1 1 d . . .
C2 C 1.0243(5) 0.1938(4) 0.3134(4) 0.077(3) Uani 1 1 d . . .
B2 B 1.2367(12) 0.1861(13) 0.2500 0.081(7) Uani 0.67 2 d SP . .
F3 F 1.1678(6) 0.1357(7) 0.2500 0.119(4) Uani 0.67 2 d SP . .
O3 O 0.9328(6) 0.3636(6) 0.5273(7) 0.176(4) Uani 1 1 d . B .
N3 N 0.9461(5) 0.2541(4) 0.3240(4) 0.100(3) Uani 1 1 d . . .
C3 C 1.1010(6) 0.1806(5) 0.3547(5) 0.102(3) Uani 1 1 d . . .
H3 H 1.1411 0.1846 0.3607 0.122 Uiso 1 1 calc R . .
B3 B 1.1161(8) 0.4310(6) 0.2500 0.060(4) Uani 1 2 d S . .
F4 F 1.2657(6) 0.1570(6) 0.2500 0.115(4) Uani 0.67 2 d SP . .
O4 O 0.9100(16) 0.3389(14) 0.7500 0.293(13) Uiso 1 2 d S . .
N4 N 0.8662(16) 0.3510(15) 0.7500 0.214(10) Uiso 1 2 d S . .
C4 C 1.0488(7) 0.1462(5) 0.3908(6) 0.106(3) Uani 1 1 d . . .
H4 H 1.0457 0.1211 0.4277 0.128 Uiso 1 1 calc R . .
F5 F 1.2438(4) 0.2198(5) 0.3057(5) 0.125(3) Uani 0.67 1 d P . .
O5 O 0.8130(11) 0.3165(10) 0.7500 0.203(7) Uiso 1 2 d S . .
N5 N 1.0000 0.0000 0.7500 0.224(17) Uiso 1 6 d S . .
C5 C 0.9382(5) 0.1211(5) 0.3903(5) 0.099(3) Uani 1 1 d . . .
H5A H 0.9281 0.0783 0.4033 0.119 Uiso 1 1 calc R . .
H5B H 0.9096 0.1166 0.3538 0.119 Uiso 1 1 calc R . .
F6 F 1.1636(11) 0.4657(8) 0.2500 0.213(7) Uani 1 2 d S . .
C6 C 0.9240(6) 0.1506(5) 0.4478(4) 0.091(3) Uani 1 1 d . . .
F7 F 1.0938(6) 0.3721(6) 0.2500 0.142(4) Uani 1 2 d S . .
C7 C 0.8627(6) 0.1319(5) 0.4624(5) 0.094(3) Uani 1 1 d . . .
H7 H 0.8299 0.1030 0.4347 0.112 Uiso 1 1 calc R . .
F8 F 1.0906(7) 0.4464(5) 0.3029(7) 0.245(6) Uani 1 1 d . . .
C8 C 0.8487(5) 0.1563(5) 0.5201(6) 0.100(3) Uani 1 1 d . . .
C9 C 0.7854(6) 0.1345(6) 0.5418(7) 0.117(4) Uani 1 1 d . . .
H9 H 0.7514 0.1041 0.5164 0.140 Uiso 1 1 calc R . .
C10 C 0.7738(7) 0.1557(6) 0.5959(8) 0.117(4) Uani 1 1 d . . .
H10 H 0.7314 0.1398 0.6087 0.141 Uiso 1 1 calc R . .
C11 C 0.8200(8) 0.1995(7) 0.6344(6) 0.113(4) Uani 1 1 d . . .
H11 H 0.8089 0.2128 0.6735 0.135 Uiso 1 1 calc R . .
C12 C 0.8834(6) 0.2258(6) 0.6182(5) 0.107(3) Uani 1 1 d . . .
H12 H 0.9156 0.2575 0.6443 0.128 Uiso 1 1 calc R . .
C13 C 0.8971(5) 0.2012(5) 0.5581(5) 0.098(3) Uani 1 1 d . . .
C14 C 0.9596(6) 0.2221(6) 0.5392(7) 0.118(4) Uani 1 1 d . . .
H14 H 0.9929 0.2534 0.5647 0.141 Uiso 1 1 calc R . .
C15 C 0.9733(6) 0.1991(6) 0.4870(6) 0.104(3) Uani 1 1 d . . .
H15 H 1.0159 0.2147 0.4751 0.125 Uiso 1 1 calc R . .
C16 C 0.6877(5) 0.2733(6) 0.6532(6) 0.108(3) Uani 1 1 d . . .
H16A H 0.6989 0.2420 0.6686 0.129 Uiso 1 1 calc R . .
H16B H 0.6809 0.2931 0.6923 0.129 Uiso 1 1 calc R . .
C17 C 0.7412(6) 0.3231(6) 0.6120(6) 0.112(4) Uani 1 1 d . . .
C18 C 0.7588(6) 0.3875(6) 0.6137(6) 0.102(3) Uani 1 1 d . B .
C19 C 0.8078(8) 0.4270(7) 0.5773(9) 0.153(5) Uani 1 1 d . . .
H19 H 0.8247 0.4708 0.5834 0.184 Uiso 1 1 calc R B .
C20 C 0.8343(10) 0.4071(7) 0.5320(10) 0.187(8) Uani 1 1 d . B .
C21 C 0.8191(8) 0.3444(9) 0.5312(7) 0.133(5) Uani 1 1 d . . .
C22 C 0.7746(6) 0.3061(6) 0.5673(7) 0.108(4) Uani 1 1 d . B .
H22 H 0.7627 0.2630 0.5644 0.130 Uiso 1 1 calc R . .
C24 C 0.8955(10) 0.3355(8) 0.4840(8) 0.141(6) Uani 1 1 d . . .
C25 C 0.9156(9) 0.3067(7) 0.4238(8) 0.131(4) Uani 1 1 d . B .
C26 C 0.8696(6) 0.2608(7) 0.3892(7) 0.115(4) Uani 1 1 d . . .
H26 H 0.8272 0.2478 0.3999 0.138 Uiso 1 1 calc R B .
C27 C 0.8836(7) 0.2293(6) 0.3336(6) 0.118(4) Uani 1 1 d . B .
H27 H 0.8522 0.1960 0.3082 0.142 Uiso 1 1 calc R . .
C28 C 0.9891(7) 0.3015(6) 0.3604(6) 0.120(4) Uani 1 1 d . B .
H28 H 1.0319 0.3180 0.3488 0.144 Uiso 1 1 calc R . .
C29 C 0.9765(11) 0.3274(8) 0.4121(7) 0.159(6) Uani 1 1 d . . .
H29 H 1.0088 0.3586 0.4388 0.190 Uiso 1 1 calc R B .
C30 C 0.873(2) 0.412(2) 0.7500 0.279(17) Uiso 1 2 d S . .
H30A H 0.9174 0.4439 0.7500 0.419 Uiso 1 2 calc SR . .
H30B H 0.8527 0.4171 0.7894 0.419 Uiso 0.50 1 calc PR . .
H30C H 0.8527 0.4171 0.7106 0.419 Uiso 0.50 1 calc PR . .
C31 C 1.0150(15) -0.0476(16) 0.7500 0.286(13) Uiso 0.33 2 d SP A 1
H31A H 1.0607 -0.0290 0.7500 0.429 Uiso 0.33 2 calc SPR A 1
H31B H 0.9974 -0.0736 0.7106 0.429 Uiso 0.17 1 calc PR A 1
H31C H 0.9974 -0.0736 0.7894 0.429 Uiso 0.17 1 calc PR A 1
O31A O 1.0150(15) -0.0476(16) 0.7500 0.286(13) Uiso 0.67 2 d SP A 2
C23A C 0.9165(15) 0.5187(16) 0.5054(17) 0.232(12) Uiso 0.75 1 d P B 1
H23A H 0.9520 0.5419 0.4754 0.348 Uiso 0.75 1 calc PR B 1
H23B H 0.9312 0.5281 0.5509 0.348 Uiso 0.75 1 calc PR B 1
H23C H 0.8850 0.5313 0.4977 0.348 Uiso 0.75 1 calc PR B 1
C23B C 0.870(7) 0.478(6) 0.437(5) 0.31(6) Uiso 0.25 1 d PD B 2
H23D H 0.9076 0.5045 0.4114 0.471 Uiso 0.25 1 calc PR B 2
H23E H 0.8545 0.5041 0.4571 0.471 Uiso 0.25 1 calc PR B 2
H23F H 0.8374 0.4464 0.4088 0.471 Uiso 0.25 1 calc PR B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Pd Pd -0.9988 1.0072 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
C2 Pd1 C2 81.7(5) . 10_556
C2 Pd1 N3 93.3(3) . .
C2 Pd1 N3 172.4(4) 10_556 .
C2 Pd1 N3 172.4(4) . 10_556
C2 Pd1 N3 93.3(3) 10_556 10_556
N3 Pd1 N3 91.1(5) . 10_556
C20 O1 C23B 113(6) . .
C20 O1 C23A 114.6(17) . .
C23B O1 C23A 68(5) . .
C2 N1 C3 111.8(8) . .
C2 N1 C1 119.8(9) . .
C3 N1 C1 127.6(11) . .
N1 C1 N1 109.3(12) . 10_556
F2 B1 F2 179.994(3) 11_546 5_765
F2 B1 F2 114.6(3) 11_546 7_756
F2 B1 F2 65.4(3) 5_765 7_756
F2 B1 F2 65.4(3) 11_546 .
F2 B1 F2 114.6(3) 5_765 .
F2 B1 F2 179.999(3) 7_756 .
F2 B1 F2 114.6(3) 11_546 9_666
F2 B1 F2 65.4(3) 5_765 9_666
F2 B1 F2 114.6(3) 7_756 9_666
F2 B1 F2 65.4(3) . 9_666
F2 B1 F2 65.4(3) 11_546 3_645
F2 B1 F2 114.6(3) 5_765 3_645
F2 B1 F2 65.4(3) 7_756 3_645
F2 B1 F2 114.6(3) . 3_645
F2 B1 F2 179.999(1) 9_666 3_645
F2 B1 F1 76.4(4) 11_546 .
F2 B1 F1 103.6(4) 5_765 .
F2 B1 F1 76.4(4) 7_756 .
F2 B1 F1 103.6(4) . .
F2 B1 F1 76.4(4) 9_666 .
F2 B1 F1 103.6(4) 3_645 .
F2 B1 F1 103.6(4) 11_546 7_756
F2 B1 F1 76.4(4) 5_765 7_756
F2 B1 F1 103.6(4) 7_756 7_756
F2 B1 F1 76.4(4) . 7_756
F2 B1 F1 103.6(4) 9_666 7_756
F2 B1 F1 76.4(4) 3_645 7_756
F1 B1 F1 179.996(1) . 7_756
B1 F2 F2 57.32(15) . 11_546
B1 F2 F2 57.32(15) . 9_666
F2 F2 F2 102.4(8) 11_546 9_666
C24 O2 C21 115.7(14) . .
C2 N2 C4 107.7(9) . .
C2 N2 C5 128.3(9) . .
C4 N2 C5 124.0(10) . .
N1 C2 N2 106.5(8) . .
N1 C2 Pd1 123.1(6) . .
N2 C2 Pd1 130.0(8) . .
F4 B2 F5 114.7(12) . .
F4 B2 F5 114.7(12) . 10_556
F5 B2 F5 112(2) . 10_556
F4 B2 F3 105(2) . .
F5 B2 F3 104.4(12) . .
F5 B2 F3 104.4(12) 10_556 .
C27 N3 C28 122.4(11) . .
C27 N3 Pd1 121.3(9) . .
C28 N3 Pd1 116.3(9) . .
C4 C3 N1 104.8(10) . .
F6 B3 F7 127.1(18) . .
F6 B3 F8 104.4(11) . 10_556
F7 B3 F8 108.4(10) . 10_556
F6 B3 F8 104.4(11) . .
F7 B3 F8 108.4(10) . .
F8 B3 F8 101.4(14) 10_556 .
O5 N4 O4 128(4) . .
O5 N4 C30 105(4) . .
O4 N4 C30 126(4) . .
C3 C4 N2 109.2(10) . .
C31 N5 O31A 120.002(3) . 8_767
C31 N5 C31 120.002(3) . 8_767
O31A N5 C31 0.000(1) 8_767 8_767
C31 N5 O31A 120.000(11) . 3_645
O31A N5 O31A 119.999(2) 8_767 3_645
C31 N5 O31A 119.999(2) 8_767 3_645
C31 N5 C31 120.000(11) . 3_645
O31A N5 C31 119.999(2) 8_767 3_645
C31 N5 C31 119.999(2) 8_767 3_645
O31A N5 C31 0(2) 3_645 3_645
N2 C5 C6 116.8(9) . .
C7 C6 C15 119.2(10) . .
C7 C6 C5 119.2(10) . .
C15 C6 C5 121.6(10) . .
C6 C7 C8 119.4(10) . .
C13 C8 C9 117.8(12) . .
C13 C8 C7 119.8(10) . .
C9 C8 C7 122.4(11) . .
C10 C9 C8 121.3(12) . .
C9 C10 C11 122.6(13) . .
C10 C11 C12 121.9(11) . .
C11 C12 C13 116.0(11) . .
C8 C13 C14 119.1(11) . .
C8 C13 C12 120.4(11) . .
C14 C13 C12 120.6(11) . .
C15 C14 C13 121.8(11) . .
C14 C15 C6 120.5(11) . .
C18 C16 C17 110.5(9) 5_665 .
C22 C17 C18 116.5(12) . .
C22 C17 C16 120.6(11) . .
C18 C17 C16 122.9(12) . .
C19 C18 C17 117.5(12) . .
C19 C18 C16 117.4(11) . 3_655
C17 C18 C16 125.1(12) . 3_655
C18 C19 C20 122.6(13) . .
C19 C20 C21 119.8(14) . .
C19 C20 O1 126.4(15) . .
C21 C20 O1 112.6(14) . .
C22 C21 C20 118.1(12) . .
C22 C21 O2 117.7(15) . .
C20 C21 O2 122.6(15) . .
C21 C22 C17 124.4(12) . .
O2 C24 O3 128.8(18) . .
O2 C24 C25 111.3(13) . .
O3 C24 C25 119.4(18) . .
C26 C25 C29 123.0(16) . .
C26 C25 C24 117.0(16) . .
C29 C25 C24 119.9(16) . .
C25 C26 C27 121.1(13) . .
N3 C27 C26 112.2(12) . .
N3 C28 C29 125.3(15) . .
C25 C29 C28 115.9(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 C2 1.972(9) .
Pd1 C2 1.972(9) 10_556
Pd1 N3 2.107(9) .
Pd1 N3 2.107(9) 10_556
F1 B1 1.562(17) .
O1 C20 1.397(19) .
O1 C23B 1.54(2) .
O1 C23A 1.60(3) .
N1 C2 1.316(11) .
N1 C3 1.383(12) .
N1 C1 1.420(11) .
C1 N1 1.420(11) 10_556
B1 F2 1.363(10) 11_546
B1 F2 1.363(10) 5_765
B1 F2 1.363(10) 7_756
B1 F2 1.363(10) .
B1 F2 1.363(10) 9_666
B1 F2 1.363(10) 3_645
B1 F1 1.562(17) 7_756
F2 F2 1.472(12) 11_546
F2 F2 1.472(12) 9_666
O2 C24 1.188(17) .
O2 C21 1.425(14) .
N2 C2 1.374(11) .
N2 C4 1.373(13) .
N2 C5 1.426(13) .
B2 F4 1.24(2) .
B2 F5 1.362(17) .
B2 F5 1.362(17) 10_556
B2 F3 1.52(3) .
O3 C24 1.210(16) .
N3 C27 1.357(14) .
N3 C28 1.340(15) .
C3 C4 1.349(15) .
B3 F6 1.05(2) .
B3 F7 1.266(16) .
B3 F8 1.391(16) 10_556
B3 F8 1.391(16) .
O4 N4 1.26(4) .
N4 O5 1.15(3) .
N4 C30 1.43(4) .
N5 C31 1.39(3) .
N5 O31A 1.39(3) 8_767
N5 C31 1.39(3) 8_767
N5 O31A 1.39(3) 3_645
N5 C31 1.39(3) 3_645
C5 C6 1.508(14) .
C6 C7 1.371(14) .
C6 C15 1.444(15) .
C7 C8 1.438(15) .
C8 C13 1.387(15) .
C8 C9 1.439(16) .
C9 C10 1.308(16) .
C10 C11 1.358(17) .
C11 C12 1.397(16) .
C12 C13 1.476(15) .
C13 C14 1.411(16) .
C14 C15 1.323(16) .
C16 C18 1.493(15) 5_665
C16 C17 1.526(17) .
C17 C22 1.423(17) .
C17 C18 1.419(15) .
C18 C19 1.332(18) .
C18 C16 1.493(15) 3_655
C19 C20 1.354(19) .
C20 C21 1.40(2) .
C21 C22 1.263(17) .
C24 C25 1.61(2) .
C25 C26 1.332(18) .
C25 C29 1.34(2) .
C26 C27 1.505(17) .
C28 C29 1.344(16) .
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 0.333 0.667 -0.250 1328 182 ' '
2 0.667 0.333 0.250 1328 182 ' '
