#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:08:49 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179777 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/73/7007350.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_7007350
loop_
_publ_author_name
'De La Durantaye, Louise'
'McCormick, Theresa'
'Liu, Xiang-Yang'
'Wang, Suning'
_publ_section_title
;
 Interaction of 2-(2'-pyridyl)benzimidazolyl derivative ligands with
 group 12 metal ions: coordination, structures and luminescence.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5675
_journal_page_last               5682
_journal_paper_doi               10.1039/b604047k
_journal_year                    2006
_chemical_formula_sum            'C56 H43 Cl4 Hg2 N9'
_chemical_formula_weight         1384.97
_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                102.163(7)
_cell_angle_beta                 113.679(6)
_cell_angle_gamma                103.799(8)
_cell_formula_units_Z            2
_cell_length_a                   13.492(6)
_cell_length_b                   14.686(5)
_cell_length_c                   15.880(6)
_cell_measurement_reflns_used    80
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      1.49
_cell_volume                     2627.0(18)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.899
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0486
_diffrn_reflns_av_sigmaI/netI    0.2501
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12062
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    6.087
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6570
_exptl_absorpt_correction_type   'Empirical (Bruker SADABS)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.751
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1340
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;

Difference electron density maps revealed the presence of disordered
lattice solvate molecules, which were ultimately modeled through the
use of the SQUEEZE subroutine of the PLATON software suite. PLATON
Reference: P. v.d. Sluis & A.L. Spek. Acta Cryst. (1990), A46, 194.
One solvent accessible void per lattice were found, comprising a
total volume of 879.5 A3 and contributing a total of 208.8 electrons.
Elemental analysis indicates that the crystal contains toluene (C7H8).
The void was thus assigned to 4 disordered toluene molecules, which
contribute 4x50 = 200 electrons, and ocuppy about 600 A3 in space.
The larger volume of the void may be a result of the disorder. The
contributions have been included in all derived crystal quantities
although the precise composition of the lattice solvate is somewhat
speculative.

;
_refine_diff_density_max         1.258
_refine_diff_density_min         -0.728
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.779
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         8301
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.779
_refine_ls_R_factor_all          0.1474
_refine_ls_R_factor_gt           0.0671
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0400P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1096
_refine_ls_wR_factor_ref         0.1151
_reflns_number_gt                2938
_reflns_number_total             8301
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b604047k.txt
_cod_data_source_block           ldhgsqz
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2627.1(18)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7007350
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg1 Hg 0.08386(6) 0.19606(4) 0.29285(4) 0.0769(3) Uani 1 1 d . . .
Hg2 Hg 0.25551(5) -0.56545(4) 0.26802(4) 0.0692(3) Uani 1 1 d . . .
Cl1 Cl 0.3034(3) -0.6562(3) 0.1615(3) 0.0865(13) Uani 1 1 d . . .
Cl2 Cl 0.2489(4) -0.5718(3) 0.4121(3) 0.0890(14) Uani 1 1 d . . .
Cl3 Cl -0.0049(4) 0.2572(3) 0.1681(3) 0.0942(14) Uani 1 1 d . . .
Cl4 Cl 0.0846(3) 0.1820(3) 0.4354(3) 0.0976(15) Uani 1 1 d . . .
N1 N 0.4190(11) -0.4148(7) 0.3147(8) 0.065(4) Uani 1 1 d . . .
N4 N 0.2312(10) 0.1496(8) 0.2732(7) 0.051(3) Uani 1 1 d . . .
N5 N 0.2938(10) 0.0378(8) 0.2167(7) 0.048(3) Uani 1 1 d . . .
N6 N 0.0074(13) 0.0217(8) 0.1742(9) 0.068(4) Uani 1 1 d . . .
N7 N 0.4401(12) -0.1510(9) 0.0398(9) 0.049(3) Uani 1 1 d . . .
N8 N 0.5784(11) -0.1159(10) 0.0020(12) 0.067(4) Uani 1 1 d . . .
C1 C 0.5293(16) -0.4006(13) 0.3669(11) 0.086(6) Uani 1 1 d . . .
H1A H 0.5476 -0.4512 0.3890 0.103 Uiso 1 1 calc R . .
C2 C 0.6200(15) -0.3141(14) 0.3908(11) 0.090(6) Uani 1 1 d . . .
H2A H 0.6966 -0.3101 0.4220 0.108 Uiso 1 1 calc R . .
C3 C 0.5953(13) -0.2383(13) 0.3686(12) 0.119(8) Uani 1 1 d . . .
H3A H 0.6539 -0.1775 0.3886 0.143 Uiso 1 1 calc R . .
C4 C 0.4797(14) -0.2513(11) 0.3144(10) 0.070(5) Uani 1 1 d . . .
H4A H 0.4611 -0.1980 0.2986 0.084 Uiso 1 1 calc R . .
C5 C 0.3907(12) -0.3416(11) 0.2831(9) 0.050(4) Uani 1 1 d . . .
C6 C 0.2682(7) -0.3625(6) 0.2268(6) 0.060(4) Uani 1 1 d G . .
N3 N 0.1884(8) -0.4430(6) 0.2206(6) 0.039(3) Uani 1 1 d G . .
C7 C 0.0821(8) -0.4425(6) 0.1653(7) 0.053(4) Uani 1 1 d G . .
C12 C 0.0962(8) -0.3617(7) 0.1374(7) 0.060(5) Uani 1 1 d G . .
N2 N 0.2112(9) -0.3122(5) 0.1754(6) 0.047(3) Uani 1 1 d G . .
C8 C -0.0254(13) -0.5064(10) 0.1354(11) 0.072(5) Uani 1 1 d . . .
H8A H -0.0360 -0.5638 0.1520 0.087 Uiso 1 1 calc R . .
C9 C -0.1178(13) -0.4849(11) 0.0805(10) 0.083(5) Uani 1 1 d . . .
H9A H -0.1919 -0.5254 0.0644 0.100 Uiso 1 1 calc R . .
C10 C -0.1053(14) -0.4030(13) 0.0467(11) 0.097(6) Uani 1 1 d . . .
H10A H -0.1697 -0.3936 0.0035 0.117 Uiso 1 1 calc R . .
C11 C 0.0058(16) -0.3376(12) 0.0802(11) 0.095(6) Uani 1 1 d . . .
H11A H 0.0189 -0.2798 0.0647 0.114 Uiso 1 1 calc R . .
C13 C -0.1038(14) -0.0343(12) 0.1162(12) 0.073(5) Uani 1 1 d . . .
H13A H -0.1558 -0.0189 0.1359 0.088 Uiso 1 1 calc R . .
C14 C -0.1473(15) -0.1074(12) 0.0361(13) 0.077(6) Uani 1 1 d . . .
H14A H -0.2269 -0.1430 0.0000 0.092 Uiso 1 1 calc R . .
C15 C -0.0729(18) -0.1309(11) 0.0058(10) 0.075(6) Uani 1 1 d . . .
H15A H -0.1000 -0.1838 -0.0515 0.090 Uiso 1 1 calc R . .
C16 C 0.0446(13) -0.0741(10) 0.0624(11) 0.044(4) Uani 1 1 d . . .
H16A H 0.0982 -0.0835 0.0420 0.053 Uiso 1 1 calc R . .
C17 C 0.0760(12) -0.0065(10) 0.1460(11) 0.041(4) Uani 1 1 d . . .
C18 C 0.1981(15) 0.0585(10) 0.2107(10) 0.050(4) Uani 1 1 d . . .
C19 C 0.3560(12) 0.1932(11) 0.3283(11) 0.059(5) Uani 1 1 d . . .
C20 C 0.4261(16) 0.2813(11) 0.3928(11) 0.070(5) Uani 1 1 d . . .
H20A H 0.3983 0.3286 0.4141 0.084 Uiso 1 1 calc R . .
C21 C 0.5423(16) 0.3010(11) 0.4279(10) 0.076(5) Uani 1 1 d . . .
H21A H 0.5965 0.3622 0.4750 0.091 Uiso 1 1 calc R . .
C22 C 0.5771(13) 0.2288(13) 0.3925(11) 0.077(5) Uani 1 1 d . . .
H22A H 0.6568 0.2443 0.4195 0.092 Uiso 1 1 calc R . .
C23 C 0.5108(13) 0.1385(11) 0.3237(10) 0.064(4) Uani 1 1 d . . .
H23A H 0.5411 0.0930 0.3032 0.076 Uiso 1 1 calc R . .
C24 C 0.3902(13) 0.1186(11) 0.2850(10) 0.051(4) Uani 1 1 d . . .
N9 N 0.6281(9) -0.0439(7) 0.2402(11) 0.072(4) Uani 1 1 d G . .
C25 C 0.7040(12) 0.0197(11) 0.3328(9) 0.110(7) Uani 1 1 d G . .
H25A H 0.7046 0.0021 0.3859 0.132 Uiso 1 1 calc R . .
C26 C 0.7791(9) 0.1088(10) 0.3479(7) 0.087(6) Uani 1 1 d G . .
H26A H 0.8312 0.1524 0.4114 0.104 Uiso 1 1 calc R . .
C27 C 0.7782(8) 0.1345(6) 0.2705(11) 0.079(5) Uani 1 1 d G . .
H27A H 0.8297 0.1956 0.2809 0.094 Uiso 1 1 calc R . .
C28 C 0.7022(9) 0.0709(8) 0.1780(9) 0.062(4) Uani 1 1 d G . .
H28A H 0.7016 0.0885 0.1249 0.075 Uiso 1 1 calc R . .
C29 C 0.6272(7) -0.0183(7) 0.1628(8) 0.054(4) Uani 1 1 d G . .
C30 C 0.5490(15) -0.0904(11) 0.0691(14) 0.060(5) Uani 1 1 d . . .
C31 C 0.2900(13) -0.2973(13) -0.1142(14) 0.070(5) Uani 1 1 d . . .
H31A H 0.2312 -0.3111 -0.0970 0.084 Uiso 1 1 calc R . .
C32 C 0.2754(17) -0.3515(14) -0.2027(15) 0.094(6) Uani 1 1 d . . .
H32A H 0.2053 -0.4032 -0.2474 0.113 Uiso 1 1 calc R . .
C33 C 0.366(2) -0.3292(15) -0.2257(13) 0.091(6) Uani 1 1 d . . .
H33A H 0.3537 -0.3668 -0.2864 0.109 Uiso 1 1 calc R . .
C34 C 0.4711(19) -0.2553(15) -0.1640(15) 0.080(5) Uani 1 1 d . . .
H34A H 0.5312 -0.2438 -0.1798 0.096 Uiso 1 1 calc R . .
C35 C 0.4837(16) -0.1987(13) -0.0770(14) 0.057(4) Uani 1 1 d . . .
C36 C 0.3942(16) -0.2224(11) -0.0527(12) 0.054(4) Uani 1 1 d . . .
C37 C 0.2637(7) -0.2254(6) 0.1593(6) 0.047(4) Uani 1 1 d G . .
C38 C 0.2502(7) -0.1364(7) 0.1937(6) 0.054(4) Uiso 1 1 d G . .
H38A H 0.2090 -0.1330 0.2284 0.065 Uiso 1 1 calc R . .
C39 C 0.2983(7) -0.0523(6) 0.1760(6) 0.046(4) Uani 1 1 d G . .
C40 C 0.3599(7) -0.0573(6) 0.1240(6) 0.050(4) Uani 1 1 d G . .
H40A H 0.3921 -0.0011 0.1122 0.061 Uiso 1 1 calc R . .
C41 C 0.3734(7) -0.1463(7) 0.0896(6) 0.051(4) Uani 1 1 d G . .
C42 C 0.3253(7) -0.2304(6) 0.1073(6) 0.037(3) Uani 1 1 d G . .
H42A H 0.3343 -0.2899 0.0843 0.044 Uiso 1 1 calc R . .
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 '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
_geom_angle_publ_flag
Cl4 Hg1 Cl3 139.98(16) . . ?
Cl4 Hg1 N4 110.8(2) . . ?
Cl3 Hg1 N4 108.8(2) . . ?
Cl4 Hg1 N6 107.1(3) . . ?
Cl3 Hg1 N6 92.7(3) . . ?
N4 Hg1 N6 67.5(4) . . ?
Cl1 Hg2 N3 114.7(2) . . ?
Cl1 Hg2 Cl2 135.16(14) . . ?
N3 Hg2 Cl2 110.0(2) . . ?
Cl1 Hg2 N1 91.2(3) . . ?
N3 Hg2 N1 69.8(4) . . ?
Cl2 Hg2 N1 106.8(3) . . ?
C1 N1 C5 118.9(12) . . ?
C1 N1 Hg2 125.5(10) . . ?
C5 N1 Hg2 115.6(10) . . ?
C18 N4 C19 110.2(13) . . ?
C18 N4 Hg1 116.5(10) . . ?
C19 N4 Hg1 132.3(10) . . ?
C24 N5 C18 108.2(12) . . ?
C24 N5 C39 123.1(12) . . ?
C18 N5 C39 127.8(12) . . ?
C17 N6 C13 113.7(13) . . ?
C17 N6 Hg1 118.0(11) . . ?
C13 N6 Hg1 125.4(12) . . ?
C30 N7 C36 110.7(14) . . ?
C30 N7 C41 127.9(14) . . ?
C36 N7 C41 121.3(14) . . ?
C30 N8 C35 108.0(15) . . ?
N1 C1 C2 123.8(14) . . ?
C3 C2 C1 118.7(16) . . ?
C2 C3 C4 118.2(15) . . ?
C3 C4 C5 122.0(13) . . ?
N1 C5 C4 117.8(12) . . ?
N1 C5 C6 115.7(12) . . ?
C4 C5 C6 126.2(12) . . ?
N2 C6 N3 108.0 . . ?
N2 C6 C5 131.0(9) . . ?
N3 C6 C5 121.0(9) . . ?
C7 N3 C6 108.0 . . ?
C7 N3 Hg2 133.7(5) . . ?
C6 N3 Hg2 116.1(5) . . ?
C8 C7 C12 120.2(9) . . ?
C8 C7 N3 131.7(9) . . ?
C12 C7 N3 108.0 . . ?
C7 C12 N2 108.0 . . ?
C7 C12 C11 123.8(10) . . ?
N2 C12 C11 128.2(10) . . ?
C6 N2 C12 108.0 . . ?
C6 N2 C37 125.7(8) . . ?
C12 N2 C37 126.2(8) . . ?
C7 C8 C9 118.3(12) . . ?
C8 C9 C10 122.3(15) . . ?
C11 C10 C9 117.9(14) . . ?
C12 C11 C10 117.1(13) . . ?
C14 C13 N6 127.1(17) . . ?
C13 C14 C15 117.4(17) . . ?
C14 C15 C16 118.4(15) . . ?
C17 C16 C15 116.6(14) . . ?
N6 C17 C16 126.1(13) . . ?
N6 C17 C18 112.1(15) . . ?
C16 C17 C18 120.9(16) . . ?
N4 C18 N5 109.6(14) . . ?
N4 C18 C17 123.4(14) . . ?
N5 C18 C17 127.1(14) . . ?
C20 C19 C24 125.5(15) . . ?
C20 C19 N4 131.7(17) . . ?
C24 C19 N4 102.3(12) . . ?
C19 C20 C21 116.9(15) . . ?
C22 C21 C20 118.5(14) . . ?
C23 C22 C21 128.1(16) . . ?
C22 C23 C24 113.7(14) . . ?
N5 C24 C23 133.4(15) . . ?
N5 C24 C19 109.6(13) . . ?
C23 C24 C19 116.9(13) . . ?
C29 N9 C25 120.0 . . ?
N9 C25 C26 120.0 . . ?
C27 C26 C25 120.0 . . ?
C28 C27 C26 120.0 . . ?
C27 C28 C29 120.0 . . ?
N9 C29 C28 120.0 . . ?
N9 C29 C30 116.4(11) . . ?
C28 C29 C30 123.5(12) . . ?
N8 C30 N7 109.8(16) . . ?
N8 C30 C29 123.2(17) . . ?
N7 C30 C29 126.5(17) . . ?
C36 C31 C32 117.0(16) . . ?
C31 C32 C33 120.0(18) . . ?
C34 C33 C32 123.4(19) . . ?
C33 C34 C35 116.4(18) . . ?
C34 C35 C36 120.3(18) . . ?
C34 C35 N8 131.5(19) . . ?
C36 C35 N8 108.2(16) . . ?
C31 C36 N7 134(2) . . ?
C31 C36 C35 122.9(17) . . ?
N7 C36 C35 103.2(16) . . ?
C38 C37 C42 120.0 . . ?
C38 C37 N2 119.6(7) . . ?
C42 C37 N2 120.3(7) . . ?
C37 C38 C39 120.0 . . ?
N5 C39 C38 120.3(8) . . ?
N5 C39 C40 119.5(9) . . ?
C38 C39 C40 120.0 . . ?
C41 C40 C39 120.0 . . ?
C42 C41 C40 120.0 . . ?
C42 C41 N7 119.6(8) . . ?
C40 C41 N7 120.4(8) . . ?
C37 C42 C41 120.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Hg1 Cl4 2.312(4) . ?
Hg1 Cl3 2.350(4) . ?
Hg1 N4 2.360(11) . ?
Hg1 N6 2.514(11) . ?
Hg2 Cl1 2.323(4) . ?
Hg2 N3 2.328(7) . ?
Hg2 Cl2 2.345(4) . ?
Hg2 N1 2.445(11) . ?
N1 C1 1.317(16) . ?
N1 C5 1.351(14) . ?
N4 C18 1.332(14) . ?
N4 C19 1.441(14) . ?
N5 C24 1.365(14) . ?
N5 C18 1.368(15) . ?
N5 C39 1.372(11) . ?
N6 C17 1.290(15) . ?
N6 C13 1.326(16) . ?
N7 C30 1.348(16) . ?
N7 C36 1.397(15) . ?
N7 C41 1.421(12) . ?
N8 C30 1.295(16) . ?
N8 C35 1.419(18) . ?
C1 C2 1.391(18) . ?
C2 C3 1.313(18) . ?
C3 C4 1.386(17) . ?
C4 C5 1.389(16) . ?
C5 C6 1.442(14) . ?
C6 N2 1.350(5) . ?
C6 N3 1.350(5) . ?
N3 C7 1.350(5) . ?
C7 C8 1.350(14) . ?
C7 C12 1.350(5) . ?
C12 N2 1.350(5) . ?
C12 C11 1.374(16) . ?
N2 C37 1.430(9) . ?
C8 C9 1.358(16) . ?
C9 C10 1.418(17) . ?
C10 C11 1.382(18) . ?
C13 C14 1.281(17) . ?
C14 C15 1.357(19) . ?
C15 C16 1.387(18) . ?
C16 C17 1.311(15) . ?
C17 C18 1.469(18) . ?
C19 C20 1.303(17) . ?
C19 C24 1.436(18) . ?
C20 C21 1.367(18) . ?
C21 C22 1.363(19) . ?
C22 C23 1.339(17) . ?
C23 C24 1.416(17) . ?
N9 C29 1.355(5) . ?
N9 C25 1.355(5) . ?
C25 C26 1.356(5) . ?
C26 C27 1.355(5) . ?
C27 C28 1.355(5) . ?
C28 C29 1.355(5) . ?
C29 C30 1.411(18) . ?
C31 C36 1.360(18) . ?
C31 C32 1.371(19) . ?
C32 C33 1.40(2) . ?
C33 C34 1.36(2) . ?
C34 C35 1.373(19) . ?
C35 C36 1.400(18) . ?
C37 C38 1.390(5) . ?
C37 C42 1.391(5) . ?
C38 C39 1.391(5) . ?
C39 C40 1.391(5) . ?
C40 C41 1.391(5) . ?
C41 C42 1.391(5) . ?
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
1 -0.017 -0.026 0.481 879.5 208.8
