#------------------------------------------------------------------------------
#$Date: 2019-05-22 03:36:04 +0300 (Wed, 22 May 2019) $
#$Revision: 215364 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/10/1551081.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_1551081
loop_
_publ_author_name
'Mukhopadhyay, Pritam'
'Kumar, sharvan'
'Shukla, Jyoti'
'Mandal, Kalyanshis'
'Kumar, Yogendra'
'Prakash, Ravi'
'Ram, Panch'
_publ_section_title
;
 Doubly-Zwitterionic, Di-reduced, Highly Electron-Rich, Air-Stable
 Naphthalenediimides: Redox-Switchable Islands of Aromatic-Antiaromatic
 States
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C9SC00962K
_journal_year                    2019
_chemical_formula_moiety         'C74 H66 N2 O4 P2, C6 H6, 2(C H2 Cl2)'
_chemical_formula_sum            'C82 H76 Cl4 N2 O4 P2'
_chemical_formula_weight         1357.18
_chemical_melting_point          493.15
_chemical_name_common            'Triphenyldiphosphonium NDI direduced'
_chemical_name_systematic
;'N,N-di-2,6-diisopropylphenyl-2,6-triphenyldiphosphonium-naphthalene-l,4,5,8-tetracarboxylic acid bisimide'
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2018-07-05 deposited with the CCDC.    2019-05-21 downloaded from the CCDC.
;
_cell_angle_alpha                103.374(2)
_cell_angle_beta                 94.280(3)
_cell_angle_gamma                111.830(2)
_cell_formula_units_Z            1
_cell_length_a                   11.0052(6)
_cell_length_b                   13.5844(7)
_cell_length_c                   14.2986(8)
_cell_measurement_reflns_used    9707
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.29
_cell_volume                     1899.74(18)
_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-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0741
_diffrn_reflns_av_unetI/netI     0.0574
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            77158
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.496
_diffrn_reflns_theta_min         2.290
_exptl_absorpt_coefficient_mu    0.247
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_description       block
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.060
_exptl_transmission_factor_max   0.985
_exptl_transmission_factor_min   0.965
_platon_squeeze_details
;
;
_refine_diff_density_max         2.151
_refine_diff_density_min         -0.687
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.393
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         9511
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.393
_refine_ls_R_factor_all          0.1144
_refine_ls_R_factor_gt           0.0813
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²+0.5283P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2181
_refine_ls_wR_factor_ref         0.2295
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6960
_reflns_number_total             9511
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9sc00962k2.cif
_cod_data_source_block           PMSK25_0m_a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '220 \%C' was changed to '493.15' -
it was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               1551081
_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   0.945
_shelx_estimated_absorpt_t_max   0.985
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
P1 P 0.52843(7) 0.83389(6) 0.71931(5) 0.01529(18) Uani 1 1 d . .
Cl2 Cl 0.32990(11) 0.38838(8) 0.09804(8) 0.0472(3) Uani 1 1 d . .
Cl1 Cl 0.09332(10) 0.36558(8) 0.18360(9) 0.0528(3) Uani 1 1 d . .
O1 O 0.39739(19) 0.95089(16) 0.20056(13) 0.0167(4) Uani 1 1 d . .
O2 O 0.3603(2) 0.66791(16) 0.33313(14) 0.0208(5) Uani 1 1 d . .
N1 N 0.3769(2) 0.81160(18) 0.26944(15) 0.0141(5) Uani 1 1 d . .
C1 C 0.4587(3) 0.9997(2) 0.37114(18) 0.0130(5) Uani 1 1 d . .
C6 C 0.4103(3) 0.9226(2) 0.27600(19) 0.0140(5) Uani 1 1 d . .
C5 C 0.4740(3) 0.9612(2) 0.45226(18) 0.0130(5) Uani 1 1 d . .
C4 C 0.4396(3) 0.8481(2) 0.44293(18) 0.0139(5) Uani 1 1 d . .
C2 C 0.5077(3) 0.8843(2) 0.61743(19) 0.0144(5) Uani 1 1 d . .
C7 C 0.3899(3) 0.7680(2) 0.34851(19) 0.0157(6) Uani 1 1 d . .
C3 C 0.4578(3) 0.8111(2) 0.52588(19) 0.0141(5) Uani 1 1 d . .
H3 H 0.4353 0.7346 0.5180 0.017 Uiso 1 1 calc R U
C32 C 0.4139(3) 0.8489(2) 0.7994(2) 0.0167(6) Uani 1 1 d . .
C8 C 0.3365(3) 0.7370(2) 0.17121(19) 0.0159(6) Uani 1 1 d . .
C20 C 0.7021(3) 0.8888(2) 0.7744(2) 0.0188(6) Uani 1 1 d . .
C26 C 0.4845(3) 0.6861(2) 0.6765(2) 0.0218(6) Uani 1 1 d . .
C9 C 0.4328(3) 0.7109(2) 0.1266(2) 0.0188(6) Uani 1 1 d . .
C13 C 0.2044(3) 0.6994(2) 0.1233(2) 0.0177(6) Uani 1 1 d . .
C25 C 0.7421(3) 0.8640(3) 0.8577(2) 0.0248(7) Uani 1 1 d . .
H25 H 0.6773 0.8207 0.8884 0.030 Uiso 1 1 calc R U
C14 C 0.5758(3) 0.7556(3) 0.1780(2) 0.0238(7) Uani 1 1 d . .
H14 H 0.5791 0.7918 0.2480 0.029 Uiso 1 1 calc R U
C17 C 0.1015(3) 0.7275(3) 0.1751(2) 0.0220(6) Uani 1 1 d . .
H17 H 0.1482 0.8030 0.2217 0.026 Uiso 1 1 calc R U
C37 C 0.2895(3) 0.8360(3) 0.7537(2) 0.0234(6) Uani 1 1 d . .
H37 H 0.2717 0.8239 0.6850 0.028 Uiso 1 1 calc R U
C10 C 0.3940(3) 0.6438(2) 0.0305(2) 0.0233(6) Uani 1 1 d . .
H10 H 0.4575 0.6241 -0.0018 0.028 Uiso 1 1 calc R U
C34 C 0.3423(3) 0.8726(3) 0.9544(2) 0.0256(7) Uani 1 1 d . .
H34 H 0.3599 0.8848 1.0231 0.031 Uiso 1 1 calc R U
C11 C 0.2658(3) 0.6055(2) -0.0184(2) 0.0235(7) Uani 1 1 d . .
H11 H 0.2420 0.5604 -0.0840 0.028 Uiso 1 1 calc R U
C35 C 0.2206(3) 0.8598(3) 0.9091(2) 0.0260(7) Uani 1 1 d . .
H35 H 0.1542 0.8638 0.9469 0.031 Uiso 1 1 calc R U
C33 C 0.4394(3) 0.8675(2) 0.8989(2) 0.0219(6) Uani 1 1 d . .
H33 H 0.5240 0.8770 0.9300 0.026 Uiso 1 1 calc R U
C21 C 0.7973(3) 0.9495(3) 0.7282(2) 0.0260(7) Uani 1 1 d . .
H21 H 0.7711 0.9655 0.6707 0.031 Uiso 1 1 calc R U
C12 C 0.1709(3) 0.6322(2) 0.0273(2) 0.0218(6) Uani 1 1 d . .
H12 H 0.0824 0.6046 -0.0070 0.026 Uiso 1 1 calc R U
C31 C 0.5812(4) 0.6477(3) 0.6496(2) 0.0295(7) Uani 1 1 d . .
H31 H 0.6680 0.6991 0.6500 0.035 Uiso 1 1 calc R U
C36 C 0.1939(3) 0.8410(3) 0.8083(2) 0.0268(7) Uani 1 1 d . .
H36 H 0.1093 0.8316 0.7775 0.032 Uiso 1 1 calc R U
C24 C 0.8754(3) 0.9021(3) 0.8956(2) 0.0303(8) Uani 1 1 d . .
H24 H 0.9023 0.8852 0.9525 0.036 Uiso 1 1 calc R U
C27 C 0.3588(4) 0.6108(3) 0.6741(3) 0.0340(8) Uani 1 1 d . .
H27 H 0.2916 0.6359 0.6921 0.041 Uiso 1 1 calc R U
C15 C 0.6275(4) 0.6656(3) 0.1761(3) 0.0349(8) Uani 1 1 d . .
H15A H 0.5652 0.6072 0.1993 0.052 Uiso 1 1 calc R U
H15B H 0.7148 0.6973 0.2185 0.052 Uiso 1 1 calc R U
H15C H 0.6359 0.6342 0.1091 0.052 Uiso 1 1 calc R U
C23 C 0.9689(3) 0.9642(3) 0.8513(3) 0.0315(8) Uani 1 1 d . .
H23 H 1.0606 0.9922 0.8788 0.038 Uiso 1 1 calc R U
C38 C 0.2388(4) 0.4564(3) 0.1592(2) 0.0295(7) Uani 1 1 d . .
H38A H 0.2949 0.5090 0.2216 0.035 Uiso 1 1 calc R U
H38B H 0.2161 0.4994 0.1189 0.035 Uiso 1 1 calc R U
C29 C 0.4274(5) 0.4619(3) 0.6205(3) 0.0420(10) Uani 1 1 d . .
H29 H 0.4079 0.3851 0.6019 0.050 Uiso 1 1 calc R U
C30 C 0.5527(4) 0.5365(3) 0.6226(2) 0.0365(9) Uani 1 1 d . .
H30 H 0.6201 0.5115 0.6053 0.044 Uiso 1 1 calc R U
C22 C 0.9312(3) 0.9866(3) 0.7669(3) 0.0315(8) Uani 1 1 d . .
H22 H 0.9970 1.0275 0.7353 0.038 Uiso 1 1 calc R U
C19 C 0.0423(3) 0.6477(3) 0.2347(3) 0.0341(8) Uani 1 1 d . .
H19A H 0.0014 0.5721 0.1916 0.051 Uiso 1 1 calc R U
H19B H -0.0254 0.6661 0.2665 0.051 Uiso 1 1 calc R U
H19C H 0.1127 0.6535 0.2846 0.051 Uiso 1 1 calc R U
C18 C -0.0101(3) 0.7302(3) 0.1062(2) 0.0310(8) Uani 1 1 d . .
H18A H 0.0284 0.7834 0.0693 0.046 Uiso 1 1 calc R U
H18B H -0.0706 0.7524 0.1445 0.046 Uiso 1 1 calc R U
H18C H -0.0596 0.6566 0.0607 0.046 Uiso 1 1 calc R U
C16 C 0.6647(3) 0.8446(3) 0.1355(3) 0.0375(8) Uani 1 1 d . .
H16A H 0.6658 0.8114 0.0672 0.056 Uiso 1 1 calc R U
H16B H 0.7554 0.8777 0.1731 0.056 Uiso 1 1 calc R U
H16C H 0.6300 0.9019 0.1391 0.056 Uiso 1 1 calc R U
C28 C 0.3291(4) 0.4982(3) 0.6455(3) 0.0419(9) Uani 1 1 d . .
H28 H 0.2417 0.4463 0.6431 0.050 Uiso 1 1 calc R U
C40 C 0.0979(5) 0.5154(5) 0.4444(4) 0.0712(15) Uani 1 1 d . .
H40 H 0.1648 0.5267 0.4049 0.085 Uiso 1 1 calc R U
C39 C 0.0686(6) 0.6059(6) 0.4902(4) 0.0791(18) Uani 1 1 d . .
H39 H 0.1178 0.6772 0.4834 0.095 Uiso 1 1 calc R U
C41 C 0.0318(6) 0.4096(5) 0.4551(4) 0.0779(17) Uani 1 1 d . .
H41 H 0.0552 0.3504 0.4258 0.094 Uiso 1 1 calc R U
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'
P P 0.1023 0.0942 '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
C2 P1 C32 110.68(13) . .
C2 P1 C20 110.90(13) . .
C32 P1 C20 116.93(13) . .
C2 P1 C26 109.15(13) . .
C32 P1 C26 105.25(14) . .
C20 P1 C26 103.27(13) . .
C6 N1 C7 125.7(2) . .
C6 N1 C8 115.8(2) . .
C7 N1 C8 118.2(2) . .
C5 C1 C6 119.2(2) . .
C5 C1 C2 120.8(2) . 2_676
C6 C1 C2 120.0(2) . 2_676
O1 C6 N1 119.6(2) . .
O1 C6 C1 122.8(2) . .
N1 C6 C1 117.6(2) . .
C1 C5 C4 121.7(2) . .
C1 C5 C5 119.4(3) . 2_676
C4 C5 C5 118.9(3) . 2_676
C5 C4 C3 120.8(2) . .
C5 C4 C7 120.7(2) . .
C3 C4 C7 118.5(2) . .
C3 C2 C1 119.2(2) . 2_676
C3 C2 P1 119.3(2) . .
C1 C2 P1 121.51(19) 2_676 .
O2 C7 N1 119.7(2) . .
O2 C7 C4 125.1(2) . .
N1 C7 C4 115.1(2) . .
C2 C3 C4 120.9(3) . .
C2 C3 H3 119.5 . .
C4 C3 H3 119.5 . .
C33 C32 C37 119.8(3) . .
C33 C32 P1 124.4(2) . .
C37 C32 P1 115.8(2) . .
C9 C8 C13 122.8(2) . .
C9 C8 N1 118.1(2) . .
C13 C8 N1 119.0(2) . .
C21 C20 C25 119.6(3) . .
C21 C20 P1 119.0(2) . .
C25 C20 P1 121.2(2) . .
C27 C26 C31 118.9(3) . .
C27 C26 P1 121.4(2) . .
C31 C26 P1 119.7(3) . .
C8 C9 C10 117.4(3) . .
C8 C9 C14 122.1(2) . .
C10 C9 C14 120.5(3) . .
C12 C13 C8 117.4(3) . .
C12 C13 C17 121.3(3) . .
C8 C13 C17 121.3(2) . .
C24 C25 C20 120.3(3) . .
C24 C25 H25 119.8 . .
C20 C25 H25 119.8 . .
C9 C14 C15 113.1(3) . .
C9 C14 C16 110.1(3) . .
C15 C14 C16 111.5(3) . .
C9 C14 H14 107.3 . .
C15 C14 H14 107.3 . .
C16 C14 H14 107.3 . .
C13 C17 C19 110.6(3) . .
C13 C17 C18 113.6(3) . .
C19 C17 C18 109.8(3) . .
C13 C17 H17 107.5 . .
C19 C17 H17 107.5 . .
C18 C17 H17 107.5 . .
C36 C37 C32 119.8(3) . .
C36 C37 H37 120.1 . .
C32 C37 H37 120.1 . .
C11 C10 C9 121.3(3) . .
C11 C10 H10 119.4 . .
C9 C10 H10 119.4 . .
C35 C34 C33 119.5(3) . .
C35 C34 H34 120.3 . .
C33 C34 H34 120.3 . .
C10 C11 C12 120.5(3) . .
C10 C11 H11 119.7 . .
C12 C11 H11 119.7 . .
C34 C35 C36 120.5(3) . .
C34 C35 H35 119.8 . .
C36 C35 H35 119.8 . .
C32 C33 C34 120.4(3) . .
C32 C33 H33 119.8 . .
C34 C33 H33 119.8 . .
C22 C21 C20 119.5(3) . .
C22 C21 H21 120.3 . .
C20 C21 H21 120.3 . .
C11 C12 C13 120.5(3) . .
C11 C12 H12 119.7 . .
C13 C12 H12 119.7 . .
C30 C31 C26 120.9(3) . .
C30 C31 H31 119.5 . .
C26 C31 H31 119.5 . .
C37 C36 C35 120.0(3) . .
C37 C36 H36 120.0 . .
C35 C36 H36 120.0 . .
C23 C24 C25 119.9(3) . .
C23 C24 H24 120.0 . .
C25 C24 H24 120.0 . .
C26 C27 C28 120.4(3) . .
C26 C27 H27 119.8 . .
C28 C27 H27 119.8 . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C24 C23 C22 120.6(3) . .
C24 C23 H23 119.7 . .
C22 C23 H23 119.7 . .
Cl1 C38 Cl2 112.51(18) . .
Cl1 C38 H38A 109.1 . .
Cl2 C38 H38A 109.1 . .
Cl1 C38 H38B 109.1 . .
Cl2 C38 H38B 109.1 . .
H38A C38 H38B 107.8 . .
C30 C29 C28 120.1(3) . .
C30 C29 H29 120.0 . .
C28 C29 H29 120.0 . .
C29 C30 C31 120.0(3) . .
C29 C30 H30 120.0 . .
C31 C30 H30 120.0 . .
C23 C22 C21 120.1(3) . .
C23 C22 H22 119.9 . .
C21 C22 H22 119.9 . .
C17 C19 H19A 109.5 . .
C17 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C17 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C14 C16 H16A 109.5 . .
C14 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C14 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C29 C28 C27 119.8(4) . .
C29 C28 H28 120.1 . .
C27 C28 H28 120.1 . .
C41 C40 C39 122.3(5) . .
C41 C40 H40 118.8 . .
C39 C40 H40 118.8 . .
C41 C39 C40 119.8(6) 2_566 .
C41 C39 H39 120.1 2_566 .
C40 C39 H39 120.1 . .
C39 C41 C40 117.8(6) 2_566 .
C39 C41 H41 121.1 2_566 .
C40 C41 H41 121.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P1 C2 1.781(3) .
P1 C32 1.800(3) .
P1 C20 1.809(3) .
P1 C26 1.818(3) .
Cl2 C38 1.752(3) .
Cl1 C38 1.738(4) .
O1 C6 1.241(3) .
O2 C7 1.235(3) .
N1 C6 1.391(3) .
N1 C7 1.413(3) .
N1 C8 1.453(3) .
C1 C5 1.401(4) .
C1 C6 1.432(4) .
C1 C2 1.445(4) 2_676
C5 C4 1.410(4) .
C5 C5 1.439(5) 2_676
C4 C3 1.420(4) .
C4 C7 1.440(4) .
C2 C3 1.374(4) .
C2 C1 1.445(4) 2_676
C3 H3 0.9500 .
C32 C33 1.375(4) .
C32 C37 1.402(4) .
C8 C9 1.390(4) .
C8 C13 1.407(4) .
C20 C21 1.389(4) .
C20 C25 1.393(4) .
C26 C27 1.373(5) .
C26 C31 1.390(4) .
C9 C10 1.394(4) .
C9 C14 1.516(4) .
C13 C12 1.396(4) .
C13 C17 1.514(4) .
C25 C24 1.379(4) .
C25 H25 0.9500 .
C14 C15 1.525(5) .
C14 C16 1.529(5) .
C14 H14 1.0000 .
C17 C19 1.521(5) .
C17 C18 1.534(4) .
C17 H17 1.0000 .
C37 C36 1.369(4) .
C37 H37 0.9500 .
C10 C11 1.375(4) .
C10 H10 0.9500 .
C34 C35 1.374(5) .
C34 C33 1.391(4) .
C34 H34 0.9500 .
C11 C12 1.386(4) .
C11 H11 0.9500 .
C35 C36 1.393(4) .
C35 H35 0.9500 .
C33 H33 0.9500 .
C21 C22 1.388(4) .
C21 H21 0.9500 .
C12 H12 0.9500 .
C31 C30 1.375(5) .
C31 H31 0.9500 .
C36 H36 0.9500 .
C24 C23 1.368(5) .
C24 H24 0.9500 .
C27 C28 1.391(5) .
C27 H27 0.9500 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C23 C22 1.383(5) .
C23 H23 0.9500 .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C29 C30 1.368(6) .
C29 C28 1.383(6) .
C29 H29 0.9500 .
C30 H30 0.9500 .
C22 H22 0.9500 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C28 H28 0.9500 .
C40 C41 1.400(8) .
C40 C39 1.415(9) .
C40 H40 0.9500 .
C39 C41 1.381(8) 2_566
C39 H39 0.9500 .
C41 C39 1.381(8) 2_566
C41 H41 0.9500 .
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 0.500 253 42 ' '
