#------------------------------------------------------------------------------
#$Date: 2019-11-23 21:04:02 +0200 (Sat, 23 Nov 2019) $
#$Revision: 234990 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/66/4036629.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_4036629
loop_
_publ_author_name
'Chen, Yung-Lung'
'Hsu, Jhih-Yang'
'Lin, Fang-Yu'
'Lai, Yu-Ying'
'Chou, Hsiao-Chieh'
'Cheng, Yen-Ju'
_publ_section_title
;
 Synthesis and Isomeric Effects of Ladder-Type Alkylated
 Terbenzodithiophene Derivatives.
;
_journal_issue                   6
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              2534
_journal_page_last               2542
_journal_paper_doi               10.1021/acs.joc.6b00101
_journal_volume                  81
_journal_year                    2016
_chemical_formula_sum            'C42 H50 S4'
_chemical_formula_weight         683.06
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                99.222(3)
_cell_angle_beta                 93.005(3)
_cell_angle_gamma                95.081(3)
_cell_formula_units_Z            2
_cell_length_a                   5.3269(6)
_cell_length_b                   18.171(2)
_cell_length_c                   21.724(2)
_cell_measurement_reflns_used    6071
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.4991
_cell_measurement_theta_min      2.6145
_cell_volume                     2062.7(4)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_unetI/netI     0.0546
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            28901
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.617
_diffrn_reflns_theta_min         0.952
_exptl_absorpt_coefficient_mu    0.256
_exptl_absorpt_correction_T_max  0.9485
_exptl_absorpt_correction_T_min  0.8665
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_crystal_colour            'Pale Yellow'
_exptl_crystal_density_diffrn    1.100
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Lamellar
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.01
_platon_squeeze_details
;
;
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         8359
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0495
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0772P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1288
_refine_ls_wR_factor_ref         0.1364
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6239
_reflns_number_total             8359
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jo6b00101_si_003.cif
_cod_data_source_block           mo_150220LTS
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        2062.6(4)
_cod_database_code               4036629
_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.
;
_shelxl_version_number           2014/6
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
S1 S 0.43952(11) 1.11838(3) 0.98567(2) 0.01703(14) Uani 1 1 d . .
S2 S 0.89476(12) 1.16197(3) 0.88605(3) 0.02375(16) Uani 1 1 d . .
S3 S -0.21150(13) -0.26072(3) 0.34594(3) 0.02714(17) Uani 1 1 d . .
S4 S 0.26840(11) -0.16153(3) 0.44600(3) 0.01647(14) Uani 1 1 d . .
C1 C -0.5177(7) 0.32152(16) 0.96110(16) 0.0484(9) Uani 1 1 d . .
H18 H -0.4864 0.3419 1.0057 0.073 Uiso 1 1 calc R U
H1 H -0.3750 0.2945 0.9465 0.073 Uiso 1 1 calc R U
H2 H -0.6726 0.2870 0.9547 0.073 Uiso 1 1 calc R U
C2 C -0.5473(6) 0.38451(15) 0.92500(14) 0.0403(7) Uani 1 1 d . .
H19 H -0.7000 0.4087 0.9377 0.048 Uiso 1 1 calc R U
H20 H -0.5745 0.3634 0.8800 0.048 Uiso 1 1 calc R U
C3 C -0.3228(5) 0.44388(14) 0.93416(13) 0.0307(6) Uani 1 1 d . .
H4 H -0.1709 0.4199 0.9203 0.037 Uiso 1 1 calc R U
H3 H -0.2926 0.4640 0.9793 0.037 Uiso 1 1 calc R U
C4 C -0.3559(5) 0.50874(14) 0.89890(13) 0.0283(6) Uani 1 1 d . .
H5 H -0.3848 0.4886 0.8537 0.034 Uiso 1 1 calc R U
H17 H -0.5085 0.5325 0.9125 0.034 Uiso 1 1 calc R U
C5 C -0.1323(5) 0.56835(14) 0.90841(12) 0.0266(6) Uani 1 1 d . .
H16 H 0.0221 0.5444 0.8966 0.032 Uiso 1 1 calc R U
H6 H -0.1083 0.5905 0.9533 0.032 Uiso 1 1 calc R U
C6 C -0.1648(5) 0.63057(14) 0.87037(12) 0.0255(6) Uani 1 1 d . .
H7 H -0.3216 0.6535 0.8815 0.031 Uiso 1 1 calc R U
H21 H -0.1857 0.6084 0.8255 0.031 Uiso 1 1 calc R U
C7 C 0.0543(5) 0.69179(13) 0.88008(12) 0.0245(6) Uani 1 1 d . .
H14 H 0.2117 0.6691 0.8692 0.029 Uiso 1 1 calc R U
H15 H 0.0745 0.7147 0.9248 0.029 Uiso 1 1 calc R U
C8 C 0.0161(5) 0.75286(13) 0.84076(11) 0.0213(5) Uani 1 1 d . .
H13 H -0.1472 0.7730 0.8497 0.026 Uiso 1 1 calc R U
H8 H 0.0064 0.7303 0.7960 0.026 Uiso 1 1 calc R U
C9 C 0.2264(5) 0.81767(12) 0.85272(10) 0.0187(5) Uani 1 1 d . .
H10 H 0.3870 0.7988 0.8394 0.022 Uiso 1 1 calc R U
H9 H 0.2487 0.8371 0.8981 0.022 Uiso 1 1 calc R U
C10 C 0.1684(5) 0.88169(13) 0.81770(10) 0.0180(5) Uani 1 1 d . .
H11 H 0.1834 0.8652 0.7725 0.022 Uiso 1 1 calc R U
H12 H -0.0083 0.8926 0.8236 0.022 Uiso 1 1 calc R U
C11 C 0.3416(4) 0.95277(12) 0.83917(10) 0.0159(5) Uani 1 1 d . .
C12 C 0.3180(4) 1.00105(12) 0.89707(10) 0.0162(5) Uani 1 1 d . .
C13 C 0.1410(4) 0.99406(12) 0.94581(9) 0.0136(5) Uani 1 1 d . .
C14 C 0.1914(4) 1.05358(12) 0.99689(10) 0.0153(5) Uani 1 1 d . .
C15 C 0.0560(4) 1.05983(12) 1.05025(10) 0.0154(5) Uani 1 1 d . .
H25 H 0.0981 1.1005 1.0836 0.019 Uiso 1 1 calc R U
C16 C 0.4853(4) 1.06602(12) 0.91328(10) 0.0156(5) Uani 1 1 d . .
C17 C 0.5294(5) 0.97216(13) 0.80142(10) 0.0183(5) Uani 1 1 d . .
H22 H 0.5462 0.9400 0.7631 0.022 Uiso 1 1 calc R U
C18 C 0.6960(5) 1.03761(13) 0.81763(10) 0.0177(5) Uani 1 1 d . .
C19 C 0.6713(4) 1.08522(13) 0.87434(10) 0.0170(5) Uani 1 1 d . .
C20 C 1.0226(5) 1.13098(14) 0.81624(12) 0.0267(6) Uani 1 1 d . .
H23 H 1.1630 1.1575 0.8016 0.032 Uiso 1 1 calc R U
C21 C 0.9064(5) 1.06602(12) 0.78424(10) 0.0168(5) Uani 1 1 d . .
H24 H 0.9547 1.0418 0.7452 0.020 Uiso 1 1 calc R U
C22 C 0.9750(6) 0.58490(15) 0.23043(15) 0.0396(7) Uani 1 1 d . .
H28 H 1.1417 0.5716 0.2435 0.059 Uiso 1 1 calc R U
H26 H 0.9754 0.6395 0.2372 0.059 Uiso 1 1 calc R U
H27 H 0.9358 0.5650 0.1860 0.059 Uiso 1 1 calc R U
C23 C 0.7764(6) 0.55164(14) 0.26866(13) 0.0308(6) Uani 1 1 d . .
H44 H 0.8123 0.5740 0.3132 0.037 Uiso 1 1 calc R U
H45 H 0.6086 0.5651 0.2551 0.037 Uiso 1 1 calc R U
C24 C 0.7675(5) 0.46695(13) 0.26235(13) 0.0274(6) Uani 1 1 d . .
H30 H 0.9364 0.4536 0.2752 0.033 Uiso 1 1 calc R U
H29 H 0.7293 0.4446 0.2178 0.033 Uiso 1 1 calc R U
C25 C 0.5725(5) 0.43297(13) 0.30111(12) 0.0272(6) Uani 1 1 d . .
H31 H 0.4042 0.4474 0.2890 0.033 Uiso 1 1 calc R U
H32 H 0.6132 0.4542 0.3458 0.033 Uiso 1 1 calc R U
C26 C 0.5599(5) 0.34754(13) 0.29330(12) 0.0252(6) Uani 1 1 d . .
H43 H 0.5249 0.3263 0.2485 0.030 Uiso 1 1 calc R U
H33 H 0.7265 0.3332 0.3068 0.030 Uiso 1 1 calc R U
C27 C 0.3589(5) 0.31374(13) 0.33046(12) 0.0246(6) Uani 1 1 d . .
H42 H 0.1925 0.3282 0.3169 0.030 Uiso 1 1 calc R U
H34 H 0.3940 0.3352 0.3753 0.030 Uiso 1 1 calc R U
C28 C 0.3446(5) 0.22868(13) 0.32312(11) 0.0213(5) Uani 1 1 d . .
H47 H 0.3090 0.2072 0.2784 0.026 Uiso 1 1 calc R U
H46 H 0.5110 0.2141 0.3366 0.026 Uiso 1 1 calc R U
C29 C 0.1433(5) 0.19533(13) 0.36054(11) 0.0222(5) Uani 1 1 d . .
H35 H -0.0210 0.2129 0.3493 0.027 Uiso 1 1 calc R U
H36 H 0.1858 0.2140 0.4056 0.027 Uiso 1 1 calc R U
C30 C 0.1157(5) 0.10994(12) 0.34970(10) 0.0169(5) Uani 1 1 d . .
H49 H 0.2787 0.0921 0.3618 0.020 Uiso 1 1 calc R U
H48 H 0.0755 0.0911 0.3046 0.020 Uiso 1 1 calc R U
C31 C -0.0922(4) 0.07749(12) 0.38722(10) 0.0164(5) Uani 1 1 d . .
H50 H -0.0591 0.0997 0.4319 0.020 Uiso 1 1 calc R U
H37 H -0.2570 0.0922 0.3727 0.020 Uiso 1 1 calc R U
C32 C -0.1089(4) -0.00663(12) 0.38111(10) 0.0151(5) Uani 1 1 d . .
C33 C 0.0697(4) -0.04423(12) 0.41280(10) 0.0147(5) Uani 1 1 d . .
C34 C 0.2836(4) -0.01405(12) 0.45687(9) 0.0133(5) Uani 1 1 d . .
C35 C 0.3802(4) 0.05947(12) 0.48051(10) 0.0149(5) Uani 1 1 d . .
H41 H 0.3021 0.1003 0.4681 0.018 Uiso 1 1 calc R U
C36 C 0.4096(4) -0.07243(12) 0.47794(10) 0.0142(5) Uani 1 1 d . .
C37 C -0.2996(4) -0.04888(13) 0.34198(10) 0.0166(5) Uani 1 1 d . .
H38 H -0.4189 -0.0239 0.3211 0.020 Uiso 1 1 calc R U
C38 C -0.3231(5) -0.12747(13) 0.33192(10) 0.0180(5) Uani 1 1 d . .
C39 C -0.1505(5) -0.16447(12) 0.36333(10) 0.0177(5) Uani 1 1 d . .
C40 C -0.4657(5) -0.25224(15) 0.29651(12) 0.0295(6) Uani 1 1 d . .
H39 H -0.5676 -0.2945 0.2740 0.035 Uiso 1 1 calc R U
C41 C -0.5108(5) -0.18127(13) 0.29189(11) 0.0198(5) Uani 1 1 d . .
H40 H -0.6443 -0.1679 0.2665 0.024 Uiso 1 1 calc R U
C42 C 0.0436(4) -0.12271(12) 0.40354(10) 0.0155(5) 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
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'
S S 0.1246 0.1234 '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
C16 S1 C14 90.81(11) .
C20 S2 C19 91.19(12) .
C40 S3 C39 90.66(12) .
C42 S4 C36 90.62(11) .
C2 C1 H18 109.5 .
C2 C1 H1 109.5 .
H18 C1 H1 109.5 .
C2 C1 H2 109.5 .
H18 C1 H2 109.5 .
H1 C1 H2 109.5 .
C1 C2 C3 114.1(3) .
C1 C2 H19 108.7 .
C3 C2 H19 108.7 .
C1 C2 H20 108.7 .
C3 C2 H20 108.7 .
H19 C2 H20 107.6 .
C2 C3 C4 114.1(3) .
C2 C3 H4 108.7 .
C4 C3 H4 108.7 .
C2 C3 H3 108.7 .
C4 C3 H3 108.7 .
H4 C3 H3 107.6 .
C5 C4 C3 114.1(2) .
C5 C4 H5 108.7 .
C3 C4 H5 108.7 .
C5 C4 H17 108.7 .
C3 C4 H17 108.7 .
H5 C4 H17 107.6 .
C4 C5 C6 113.1(2) .
C4 C5 H16 109.0 .
C6 C5 H16 109.0 .
C4 C5 H6 109.0 .
C6 C5 H6 109.0 .
H16 C5 H6 107.8 .
C5 C6 C7 114.1(2) .
C5 C6 H7 108.7 .
C7 C6 H7 108.7 .
C5 C6 H21 108.7 .
C7 C6 H21 108.7 .
H7 C6 H21 107.6 .
C6 C7 C8 112.6(2) .
C6 C7 H14 109.1 .
C8 C7 H14 109.1 .
C6 C7 H15 109.1 .
C8 C7 H15 109.1 .
H14 C7 H15 107.8 .
C7 C8 C9 113.6(2) .
C7 C8 H13 108.8 .
C9 C8 H13 108.8 .
C7 C8 H8 108.8 .
C9 C8 H8 108.8 .
H13 C8 H8 107.7 .
C8 C9 C10 112.2(2) .
C8 C9 H10 109.2 .
C10 C9 H10 109.2 .
C8 C9 H9 109.2 .
C10 C9 H9 109.2 .
H10 C9 H9 107.9 .
C11 C10 C9 113.3(2) .
C11 C10 H11 108.9 .
C9 C10 H11 108.9 .
C11 C10 H12 108.9 .
C9 C10 H12 108.9 .
H11 C10 H12 107.7 .
C17 C11 C12 118.6(2) .
C17 C11 C10 118.9(2) .
C12 C11 C10 122.5(2) .
C16 C12 C11 118.8(2) .
C16 C12 C13 110.94(19) .
C11 C12 C13 130.2(2) .
C15 C13 C14 117.37(19) 2_577
C15 C13 C12 131.3(2) 2_577
C14 C13 C12 111.4(2) .
C15 C14 C13 123.5(2) .
C15 C14 S1 123.62(18) .
C13 C14 S1 112.93(16) .
C13 C15 C14 119.2(2) 2_577
C13 C15 H25 120.4 2_577
C14 C15 H25 120.4 .
C19 C16 C12 121.8(2) .
C19 C16 S1 124.27(18) .
C12 C16 S1 113.93(16) .
C11 C17 C18 122.4(2) .
C11 C17 H22 118.8 .
C18 C17 H22 118.8 .
C17 C18 C19 118.9(2) .
C17 C18 C21 129.7(2) .
C19 C18 C21 111.4(2) .
C16 C19 C18 119.5(2) .
C16 C19 S2 128.73(18) .
C18 C19 S2 111.80(17) .
C21 C20 S2 114.42(19) .
C21 C20 H23 122.8 .
S2 C20 H23 122.8 .
C20 C21 C18 111.2(2) .
C20 C21 H24 124.4 .
C18 C21 H24 124.4 .
C23 C22 H28 109.5 .
C23 C22 H26 109.5 .
H28 C22 H26 109.5 .
C23 C22 H27 109.5 .
H28 C22 H27 109.5 .
H26 C22 H27 109.5 .
C24 C23 C22 113.1(2) .
C24 C23 H44 109.0 .
C22 C23 H44 109.0 .
C24 C23 H45 109.0 .
C22 C23 H45 109.0 .
H44 C23 H45 107.8 .
C23 C24 C25 113.7(2) .
C23 C24 H30 108.8 .
C25 C24 H30 108.8 .
C23 C24 H29 108.8 .
C25 C24 H29 108.8 .
H30 C24 H29 107.7 .
C24 C25 C26 113.4(2) .
C24 C25 H31 108.9 .
C26 C25 H31 108.9 .
C24 C25 H32 108.9 .
C26 C25 H32 108.9 .
H31 C25 H32 107.7 .
C27 C26 C25 113.2(2) .
C27 C26 H43 108.9 .
C25 C26 H43 108.9 .
C27 C26 H33 108.9 .
C25 C26 H33 108.9 .
H43 C26 H33 107.8 .
C26 C27 C28 113.7(2) .
C26 C27 H42 108.8 .
C28 C27 H42 108.8 .
C26 C27 H34 108.8 .
C28 C27 H34 108.8 .
H42 C27 H34 107.7 .
C29 C28 C27 113.36(19) .
C29 C28 H47 108.9 .
C27 C28 H47 108.9 .
C29 C28 H46 108.9 .
C27 C28 H46 108.9 .
H47 C28 H46 107.7 .
C28 C29 C30 113.48(19) .
C28 C29 H35 108.9 .
C30 C29 H35 108.9 .
C28 C29 H36 108.9 .
C30 C29 H36 108.9 .
H35 C29 H36 107.7 .
C29 C30 C31 112.51(18) .
C29 C30 H49 109.1 .
C31 C30 H49 109.1 .
C29 C30 H48 109.1 .
C31 C30 H48 109.1 .
H49 C30 H48 107.8 .
C32 C31 C30 113.36(18) .
C32 C31 H50 108.9 .
C30 C31 H50 108.9 .
C32 C31 H37 108.9 .
C30 C31 H37 108.9 .
H50 C31 H37 107.7 .
C37 C32 C33 118.9(2) .
C37 C32 C31 118.7(2) .
C33 C32 C31 122.4(2) .
C42 C33 C32 118.8(2) .
C42 C33 C34 110.86(19) .
C32 C33 C34 130.3(2) .
C35 C34 C36 117.2(2) .
C35 C34 C33 131.5(2) .
C36 C34 C33 111.37(19) .
C36 C35 C34 119.4(2) 2_656
C36 C35 H41 120.3 2_656
C34 C35 H41 120.3 .
C35 C36 C34 123.4(2) 2_656
C35 C36 S4 123.77(17) 2_656
C34 C36 S4 112.81(17) .
C32 C37 C38 122.3(2) .
C32 C37 H38 118.9 .
C38 C37 H38 118.9 .
C39 C38 C37 119.0(2) .
C39 C38 C41 111.2(2) .
C37 C38 C41 129.8(2) .
C38 C39 C42 119.6(2) .
C38 C39 S3 112.48(18) .
C42 C39 S3 127.88(19) .
C41 C40 S3 115.4(2) .
C41 C40 H39 122.3 .
S3 C40 H39 122.3 .
C40 C41 C38 110.3(2) .
C40 C41 H40 124.8 .
C38 C41 H40 124.8 .
C39 C42 C33 121.3(2) .
C39 C42 S4 124.35(18) .
C33 C42 S4 114.33(17) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C16 1.743(2) .
S1 C14 1.744(2) .
S2 C20 1.727(3) .
S2 C19 1.728(2) .
S3 C40 1.717(3) .
S3 C39 1.727(2) .
S4 C42 1.739(2) .
S4 C36 1.743(2) .
C1 C2 1.502(4) .
C1 H18 0.9800 .
C1 H1 0.9800 .
C1 H2 0.9800 .
C2 C3 1.520(4) .
C2 H19 0.9900 .
C2 H20 0.9900 .
C3 C4 1.523(4) .
C3 H4 0.9900 .
C3 H3 0.9900 .
C4 C5 1.520(4) .
C4 H5 0.9900 .
C4 H17 0.9900 .
C5 C6 1.520(3) .
C5 H16 0.9900 .
C5 H6 0.9900 .
C6 C7 1.521(4) .
C6 H7 0.9900 .
C6 H21 0.9900 .
C7 C8 1.526(3) .
C7 H14 0.9900 .
C7 H15 0.9900 .
C8 C9 1.532(3) .
C8 H13 0.9900 .
C8 H8 0.9900 .
C9 C10 1.533(3) .
C9 H10 0.9900 .
C9 H9 0.9900 .
C10 C11 1.513(3) .
C10 H11 0.9900 .
C10 H12 0.9900 .
C11 C17 1.383(3) .
C11 C12 1.432(3) .
C12 C16 1.400(3) .
C12 C13 1.467(3) .
C13 C15 1.386(3) 2_577
C13 C14 1.416(3) .
C14 C15 1.392(3) .
C15 C13 1.386(3) 2_577
C15 H25 0.9500 .
C16 C19 1.393(3) .
C17 C18 1.404(3) .
C17 H22 0.9500 .
C18 C19 1.407(3) .
C18 C21 1.467(3) .
C20 C21 1.350(4) .
C20 H23 0.9500 .
C21 H24 0.9500 .
C22 C23 1.521(4) .
C22 H28 0.9800 .
C22 H26 0.9800 .
C22 H27 0.9800 .
C23 C24 1.519(3) .
C23 H44 0.9900 .
C23 H45 0.9900 .
C24 C25 1.521(3) .
C24 H30 0.9900 .
C24 H29 0.9900 .
C25 C26 1.529(3) .
C25 H31 0.9900 .
C25 H32 0.9900 .
C26 C27 1.519(3) .
C26 H43 0.9900 .
C26 H33 0.9900 .
C27 C28 1.523(3) .
C27 H42 0.9900 .
C27 H34 0.9900 .
C28 C29 1.521(3) .
C28 H47 0.9900 .
C28 H46 0.9900 .
C29 C30 1.524(3) .
C29 H35 0.9900 .
C29 H36 0.9900 .
C30 C31 1.540(3) .
C30 H49 0.9900 .
C30 H48 0.9900 .
C31 C32 1.507(3) .
C31 H50 0.9900 .
C31 H37 0.9900 .
C32 C37 1.380(3) .
C32 C33 1.429(3) .
C33 C42 1.401(3) .
C33 C34 1.457(3) .
C34 C35 1.394(3) .
C34 C36 1.426(3) .
C35 C36 1.379(3) 2_656
C35 H41 0.9500 .
C36 C35 1.379(3) 2_656
C37 C38 1.403(3) .
C37 H38 0.9500 .
C38 C39 1.398(3) .
C38 C41 1.474(3) .
C39 C42 1.401(3) .
C40 C41 1.351(3) .
C40 H39 0.9500 .
C41 H40 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
1 0.012 0.500 0.500 294.1 100.5
