#------------------------------------------------------------------------------
#$Date: 2016-03-22 21:49:03 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179025 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/23/4122398.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_4122398
loop_
_publ_author_name
'Kumar, Sharvan'
'Ajayakumar, M. R.'
'Hundal, Geeta'
'Mukhopadhyay, Pritam'
_publ_section_title
;
 Extraordinary stability of naphthalenediimide radical ion and its
 ultra-electron-deficient precursor: strategic role of the phosphonium
 group.
;
_journal_issue                   34
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12004
_journal_page_last               12010
_journal_paper_doi               10.1021/ja504903j
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety         'C62 H58 N2 O4 P2, 2(B F4)'
_chemical_formula_sum            'C62 H58 B2 F8 N2 O4 P2'
_chemical_formula_weight         1130.66
_chemical_name_common
'Bis-phosphonium Naphthalenediimide bis-tetrafluoroborate'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.577(5)
_cell_angle_beta                 101.089(3)
_cell_angle_gamma                110.247(5)
_cell_formula_units_Z            1
_cell_length_a                   11.263(3)
_cell_length_b                   12.130(4)
_cell_length_c                   12.624(5)
_cell_measurement_reflns_used    3067
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.06
_cell_measurement_theta_min      2.80
_cell_volume                     1479.0(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR-92(Altomare et. al.,1993)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0547
_diffrn_reflns_av_sigmaI/netI    0.0759
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18900
_diffrn_reflns_theta_full        25.67
_diffrn_reflns_theta_max         25.67
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    0.146
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.650
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 - Bruker AXS area detector scaling and absorption correction  
;
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.09
_platon_squeeze_details
;
The recovered number of electrons match well with one toluene 
molecule at the centre of symmetry, giving Solvent accessible
 voids of 207 A3. 
;
_refine_diff_density_max         0.669
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         5443
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0547
_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)+(0.0709P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1287
_refine_ls_wR_factor_ref         0.1403
_reflns_number_gt                3626
_reflns_number_total             5443
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja504903j_si_002.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
'Adding full bibliography for 4122397--4122398.cif.'
_cod_database_code               4122398
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -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
B1 B 0.4125(3) 0.3754(3) 0.7099(3) 0.0290(8) Uani 1 1 d .
C1 C 0.6362(2) 0.6337(2) 0.6258(2) 0.0156(6) Uani 1 1 d .
C2 C 0.7359(2) 0.5901(2) 0.6334(2) 0.0152(6) Uani 1 1 d .
C3 C 0.2889(2) 0.5268(2) 0.4495(2) 0.0160(6) Uani 1 1 d .
H3 H 0.2213 0.5569 0.4447 0.019 Uiso 1 1 calc R
C4 C 0.4077(2) 0.5974(2) 0.5363(2) 0.0145(5) Uani 1 1 d .
C5 C 0.5115(3) 0.5580(2) 0.5409(2) 0.0149(5) Uani 1 1 d .
C6 C 0.6612(3) 0.7607(2) 0.7031(2) 0.0183(6) Uani 1 1 d .
C7 C 0.4249(3) 0.7146(2) 0.6253(2) 0.0190(6) Uani 1 1 d .
C8 C 0.5752(3) 0.9079(2) 0.7944(2) 0.0228(6) Uani 1 1 d .
H8A H 0.5018 0.9323 0.7709 0.027 Uiso 1 1 calc R
H8B H 0.6596 0.9759 0.8011 0.027 Uiso 1 1 calc R
C9 C 0.5824(3) 0.8943(3) 0.9118(2) 0.0259(7) Uani 1 1 d .
H9A H 0.6580 0.8729 0.9356 0.031 Uiso 1 1 calc R
H9B H 0.6013 0.9768 0.9697 0.031 Uiso 1 1 calc R
C10 C 0.4571(3) 0.7954(3) 0.9140(2) 0.0247(6) Uani 1 1 d .
H10A H 0.4374 0.7130 0.8556 0.030 Uiso 1 1 calc R
H10B H 0.3815 0.8173 0.8914 0.030 Uiso 1 1 calc R
C11 C 0.4667(3) 0.7820(3) 1.0310(2) 0.0292(7) Uani 1 1 d .
H11A H 0.5456 0.7652 1.0554 0.035 Uiso 1 1 calc R
H11B H 0.4818 0.8635 1.0883 0.035 Uiso 1 1 calc R
C12 C 0.3456(3) 0.6789(3) 1.0347(3) 0.0347(8) Uani 1 1 d .
H12A H 0.3687 0.6653 1.1085 0.042 Uiso 1 1 calc R
H12B H 0.3224 0.5994 0.9705 0.042 Uiso 1 1 calc R
C13 C 0.2256(3) 0.7085(3) 1.0250(3) 0.0377(8) Uani 1 1 d .
H13A H 0.1509 0.6384 1.0272 0.057 Uiso 1 1 calc R
H13B H 0.2011 0.7208 0.9516 0.057 Uiso 1 1 calc R
H13C H 0.2468 0.7857 1.0897 0.057 Uiso 1 1 calc R
C14 C 0.8811(3) 0.7225(2) 0.8859(2) 0.0180(6) Uani 1 1 d .
C15 C 0.7706(3) 0.6422(3) 0.9058(2) 0.0213(6) Uani 1 1 d .
H15 H 0.7071 0.5658 0.8455 0.026 Uiso 1 1 calc R
C16 C 0.7557(3) 0.6761(3) 1.0144(2) 0.0227(6) Uani 1 1 d .
H16 H 0.6814 0.6222 1.0287 0.027 Uiso 1 1 calc R
C17 C 0.8468(3) 0.7864(3) 1.1019(2) 0.0242(7) Uani 1 1 d .
H17 H 0.8348 0.8086 1.1759 0.029 Uiso 1 1 calc R
C18 C 0.9569(3) 0.8661(3) 1.0826(2) 0.0238(6) Uani 1 1 d .
H18 H 1.0207 0.9419 1.1435 0.029 Uiso 1 1 calc R
C19 C 0.9727(3) 0.8340(2) 0.9740(2) 0.0210(6) Uani 1 1 d .
H19 H 1.0466 0.8887 0.9599 0.025 Uiso 1 1 calc R
C20 C 1.0024(3) 0.7972(2) 0.7061(2) 0.0183(6) Uani 1 1 d .
C21 C 0.9536(3) 0.8095(3) 0.6013(2) 0.0240(6) Uani 1 1 d .
H21 H 0.8635 0.7582 0.5543 0.029 Uiso 1 1 calc R
C22 C 1.0359(3) 0.8955(3) 0.5667(3) 0.0350(8) Uani 1 1 d .
H22 H 1.0033 0.9023 0.4946 0.042 Uiso 1 1 calc R
C23 C 1.1658(3) 0.9724(3) 0.6357(3) 0.0358(8) Uani 1 1 d .
H23 H 1.2215 1.0339 0.6124 0.043 Uiso 1 1 calc R
C24 C 1.2146(3) 0.9604(3) 0.7378(3) 0.0308(7) Uani 1 1 d .
H24 H 1.3044 1.0133 0.7848 0.037 Uiso 1 1 calc R
C25 C 1.1344(3) 0.8720(3) 0.7733(2) 0.0233(6) Uani 1 1 d .
H25 H 1.1696 0.8626 0.8433 0.028 Uiso 1 1 calc R
C26 C 0.9724(2) 0.5643(2) 0.7369(2) 0.0179(6) Uani 1 1 d .
C27 C 0.9365(3) 0.4761(3) 0.7894(2) 0.0267(7) Uani 1 1 d .
H27 H 0.8720 0.4735 0.8285 0.032 Uiso 1 1 calc R
C28 C 0.9942(3) 0.3926(3) 0.7851(3) 0.0315(7) Uani 1 1 d .
H28 H 0.9691 0.3322 0.8208 0.038 Uiso 1 1 calc R
C29 C 1.0885(3) 0.3963(3) 0.7288(2) 0.0269(7) Uani 1 1 d .
H29 H 1.1291 0.3393 0.7267 0.032 Uiso 1 1 calc R
C30 C 1.1237(3) 0.4821(3) 0.6759(2) 0.0256(7) Uani 1 1 d .
H30 H 1.1880 0.4837 0.6367 0.031 Uiso 1 1 calc R
C31 C 1.0666(3) 0.5663(3) 0.6790(2) 0.0224(6) Uani 1 1 d .
H31 H 1.0912 0.6254 0.6419 0.027 Uiso 1 1 calc R
N1 N 0.5526(2) 0.7894(2) 0.70464(18) 0.0197(5) Uani 1 1 d .
O1 O 0.77337(17) 0.83737(16) 0.76384(15) 0.0214(4) Uani 1 1 d .
O2 O 0.33357(18) 0.74464(17) 0.63056(16) 0.0249(5) Uani 1 1 d .
F1 F 0.53520(15) 0.37810(15) 0.70283(13) 0.0286(4) Uani 1 1 d .
F2 F 0.4289(2) 0.4991(2) 0.7553(2) 0.0709(7) Uani 1 1 d .
F3 F 0.36544(19) 0.3064(2) 0.77316(18) 0.0597(6) Uani 1 1 d .
F4 F 0.32265(19) 0.3234(2) 0.60085(17) 0.0643(6) Uani 1 1 d .
P1 P 0.89818(7) 0.67500(6) 0.74374(6) 0.01675(19) 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
B B 0.0013 0.0007 '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'
C C 0.0033 0.0016 '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'
P P 0.1023 0.0942 '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
F3 B1 F2 112.9(3) . .
F3 B1 F4 109.0(3) . .
F2 B1 F4 106.6(3) . .
F3 B1 F1 111.0(2) . .
F2 B1 F1 107.6(3) . .
F4 B1 F1 109.6(3) . .
C2 C1 C5 119.6(2) . .
C2 C1 C6 121.2(2) . .
C5 C1 C6 119.2(2) . .
C1 C2 C3 119.0(2) . 2_666
C1 C2 P1 123.9(2) . .
C3 C2 P1 117.12(18) 2_666 .
C4 C3 C2 121.5(2) . 2_666
C4 C3 H3 119.3 . .
C2 C3 H3 119.3 2_666 .
C3 C4 C5 120.1(2) . .
C3 C4 C7 119.2(2) . .
C5 C4 C7 120.7(2) . .
C5 C5 C1 120.7(3) 2_666 .
C5 C5 C4 119.0(3) 2_666 .
C1 C5 C4 120.3(2) . .
O1 C6 N1 120.9(2) . .
O1 C6 C1 121.2(2) . .
N1 C6 C1 117.9(2) . .
O2 C7 N1 121.2(2) . .
O2 C7 C4 122.4(2) . .
N1 C7 C4 116.5(2) . .
N1 C8 C9 111.5(2) . .
N1 C8 H8A 109.3 . .
C9 C8 H8A 109.3 . .
N1 C8 H8B 109.3 . .
C9 C8 H8B 109.3 . .
H8A C8 H8B 108.0 . .
C10 C9 C8 114.5(2) . .
C10 C9 H9A 108.6 . .
C8 C9 H9A 108.6 . .
C10 C9 H9B 108.6 . .
C8 C9 H9B 108.6 . .
H9A C9 H9B 107.6 . .
C9 C10 C11 113.8(2) . .
C9 C10 H10A 108.8 . .
C11 C10 H10A 108.8 . .
C9 C10 H10B 108.8 . .
C11 C10 H10B 108.8 . .
H10A C10 H10B 107.7 . .
C12 C11 C10 115.2(3) . .
C12 C11 H11A 108.5 . .
C10 C11 H11A 108.5 . .
C12 C11 H11B 108.5 . .
C10 C11 H11B 108.5 . .
H11A C11 H11B 107.5 . .
C11 C12 C13 113.4(2) . .
C11 C12 H12A 108.9 . .
C13 C12 H12A 108.9 . .
C11 C12 H12B 108.9 . .
C13 C12 H12B 108.9 . .
H12A C12 H12B 107.7 . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C19 C14 C15 120.1(2) . .
C19 C14 P1 122.0(2) . .
C15 C14 P1 117.8(2) . .
C16 C15 C14 119.0(3) . .
C16 C15 H15 120.5 . .
C14 C15 H15 120.5 . .
C17 C16 C15 120.9(3) . .
C17 C16 H16 119.6 . .
C15 C16 H16 119.6 . .
C16 C17 C18 120.3(2) . .
C16 C17 H17 119.8 . .
C18 C17 H17 119.8 . .
C17 C18 C19 119.5(3) . .
C17 C18 H18 120.3 . .
C19 C18 H18 120.3 . .
C14 C19 C18 120.2(3) . .
C14 C19 H19 119.9 . .
C18 C19 H19 119.9 . .
C25 C20 C21 119.3(2) . .
C25 C20 P1 121.1(2) . .
C21 C20 P1 119.2(2) . .
C22 C21 C20 119.9(3) . .
C22 C21 H21 120.1 . .
C20 C21 H21 120.1 . .
C23 C22 C21 120.4(3) . .
C23 C22 H22 119.8 . .
C21 C22 H22 119.8 . .
C22 C23 C24 120.1(3) . .
C22 C23 H23 120.0 . .
C24 C23 H23 120.0 . .
C23 C24 C25 120.6(3) . .
C23 C24 H24 119.7 . .
C25 C24 H24 119.7 . .
C24 C25 C20 119.6(3) . .
C24 C25 H25 120.2 . .
C20 C25 H25 120.2 . .
C27 C26 C31 119.3(2) . .
C27 C26 P1 120.30(19) . .
C31 C26 P1 120.42(19) . .
C28 C27 C26 120.2(2) . .
C28 C27 H27 119.9 . .
C26 C27 H27 119.9 . .
C27 C28 C29 120.1(2) . .
C27 C28 H28 120.0 . .
C29 C28 H28 120.0 . .
C30 C29 C28 120.2(2) . .
C30 C29 H29 119.9 . .
C28 C29 H29 119.9 . .
C31 C30 C29 120.6(2) . .
C31 C30 H30 119.7 . .
C29 C30 H30 119.7 . .
C30 C31 C26 119.7(2) . .
C30 C31 H31 120.2 . .
C26 C31 H31 120.2 . .
C6 N1 C7 124.0(2) . .
C6 N1 C8 117.4(2) . .
C7 N1 C8 118.6(2) . .
C20 P1 C14 116.27(13) . .
C20 P1 C26 106.09(12) . .
C14 P1 C26 107.49(11) . .
C20 P1 C2 109.58(12) . .
C14 P1 C2 110.69(12) . .
C26 P1 C2 106.13(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
B1 F3 1.354(4) .
B1 F2 1.386(4) .
B1 F4 1.369(4) .
B1 F1 1.391(3) .
C1 C2 1.395(3) .
C1 C5 1.401(4) .
C1 C6 1.480(4) .
C2 C3 1.415(3) 2_666
C2 P1 1.814(3) .
C3 C4 1.365(3) .
C3 C2 1.414(3) 2_666
C3 H3 0.9500 .
C4 C5 1.405(3) .
C4 C7 1.480(4) .
C5 C5 1.407(5) 2_666
C6 O1 1.217(3) .
C6 N1 1.385(3) .
C7 O2 1.211(3) .
C7 N1 1.396(3) .
C8 N1 1.475(3) .
C8 C9 1.525(4) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C10 1.514(4) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 C11 1.516(4) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 C12 1.517(4) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 C13 1.505(4) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 C19 1.384(4) .
C14 C15 1.405(4) .
C14 P1 1.801(3) .
C15 C16 1.383(4) .
C15 H15 0.9500 .
C16 C17 1.372(4) .
C16 H16 0.9500 .
C17 C18 1.395(4) .
C17 H17 0.9500 .
C18 C19 1.385(4) .
C18 H18 0.9500 .
C19 H19 0.9500 .
C20 C25 1.387(4) .
C20 C21 1.399(4) .
C20 P1 1.785(3) .
C21 C22 1.368(4) .
C21 H21 0.9500 .
C22 C23 1.377(4) .
C22 H22 0.9500 .
C23 C24 1.366(4) .
C23 H23 0.9500 .
C24 C25 1.381(4) .
C24 H24 0.9500 .
C25 H25 0.9500 .
C26 C27 1.391(3) .
C26 C31 1.397(3) .
C26 P1 1.803(2) .
C27 C28 1.374(3) .
C27 H27 0.9500 .
C28 C29 1.383(4) .
C28 H28 0.9500 .
C29 C30 1.369(4) .
C29 H29 0.9500 .
C30 C31 1.378(3) .
C30 H30 0.9500 .
C31 H31 0.9500 .
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
C5 C1 C2 C3 3.8(3) . 2_666
C6 C1 C2 C3 -174.0(2) . 2_666
C5 C1 C2 P1 -176.67(18) . .
C6 C1 C2 P1 5.4(3) . .
C2 C3 C4 C5 3.6(3) 2_666 .
C2 C3 C4 C7 -175.8(2) 2_666 .
C2 C1 C5 C5 -3.9(4) . 2_666
C6 C1 C5 C5 174.0(3) . 2_666
C2 C1 C5 C4 176.3(2) . .
C6 C1 C5 C4 -5.7(3) . .
C3 C4 C5 C5 -3.5(4) . 2_666
C7 C4 C5 C5 175.9(3) . 2_666
C3 C4 C5 C1 176.2(2) . .
C7 C4 C5 C1 -4.3(3) . .
C2 C1 C6 O1 10.7(4) . .
C5 C1 C6 O1 -167.2(2) . .
C2 C1 C6 N1 -169.1(2) . .
C5 C1 C6 N1 13.1(3) . .
C3 C4 C7 O2 7.0(4) . .
C5 C4 C7 O2 -172.5(2) . .
C3 C4 C7 N1 -173.5(2) . .
C5 C4 C7 N1 7.0(3) . .
N1 C8 C9 C10 -60.7(3) . .
C8 C9 C10 C11 179.3(2) . .
C9 C10 C11 C12 -176.9(2) . .
C10 C11 C12 C13 -70.8(3) . .
C19 C14 C15 C16 -0.5(4) . .
P1 C14 C15 C16 179.57(18) . .
C14 C15 C16 C17 0.2(4) . .
C15 C16 C17 C18 -0.4(4) . .
C16 C17 C18 C19 0.9(4) . .
C15 C14 C19 C18 1.0(4) . .
P1 C14 C19 C18 -179.04(19) . .
C17 C18 C19 C14 -1.2(4) . .
C25 C20 C21 C22 -0.5(4) . .
P1 C20 C21 C22 -174.5(2) . .
C20 C21 C22 C23 -1.6(4) . .
C21 C22 C23 C24 2.1(4) . .
C22 C23 C24 C25 -0.5(4) . .
C23 C24 C25 C20 -1.7(4) . .
C21 C20 C25 C24 2.2(4) . .
P1 C20 C25 C24 176.0(2) . .
C31 C26 C27 C28 0.5(4) . .
P1 C26 C27 C28 -179.4(2) . .
C26 C27 C28 C29 0.3(5) . .
C27 C28 C29 C30 -0.8(5) . .
C28 C29 C30 C31 0.6(4) . .
C29 C30 C31 C26 0.2(4) . .
C27 C26 C31 C30 -0.8(4) . .
P1 C26 C31 C30 179.1(2) . .
O1 C6 N1 C7 169.7(2) . .
C1 C6 N1 C7 -10.6(3) . .
O1 C6 N1 C8 -8.9(3) . .
C1 C6 N1 C8 170.8(2) . .
O2 C7 N1 C6 -179.7(2) . .
C4 C7 N1 C6 0.8(3) . .
O2 C7 N1 C8 -1.1(3) . .
C4 C7 N1 C8 179.4(2) . .
C9 C8 N1 C6 -78.3(3) . .
C9 C8 N1 C7 103.0(3) . .
C25 C20 P1 C14 57.0(2) . .
C21 C20 P1 C14 -129.2(2) . .
C25 C20 P1 C26 -62.4(2) . .
C21 C20 P1 C26 111.4(2) . .
C25 C20 P1 C2 -176.57(19) . .
C21 C20 P1 C2 -2.8(2) . .
C19 C14 P1 C20 -20.3(2) . .
C15 C14 P1 C20 159.72(18) . .
C19 C14 P1 C26 98.4(2) . .
C15 C14 P1 C26 -81.6(2) . .
C19 C14 P1 C2 -146.1(2) . .
C15 C14 P1 C2 33.9(2) . .
C27 C26 P1 C20 163.3(2) . .
C31 C26 P1 C20 -16.5(3) . .
C27 C26 P1 C14 38.3(3) . .
C31 C26 P1 C14 -141.6(2) . .
C27 C26 P1 C2 -80.1(2) . .
C31 C26 P1 C2 100.0(2) . .
C1 C2 P1 C20 -79.2(2) . .
C3 C2 P1 C20 100.33(19) 2_666 .
C1 C2 P1 C14 50.4(2) . .
C3 C2 P1 C14 -130.14(18) 2_666 .
C1 C2 P1 C26 166.69(19) . .
C3 C2 P1 C26 -13.8(2) 2_666 .
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 0.500 1.000 0.500 206 56 ' '
