#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:50:19 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180318 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/32/7153268.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_7153268
loop_
_publ_author_name
'Baldridge, Kim K.'
'Hardcastle, Kenneth I.'
'Seiders, T. Jon'
'Siegel, Jay S.'
_publ_section_title
;
 Synthesis, structure and properties of decakis(phenylthio)corannulene.
;
_journal_issue                   1
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              53
_journal_page_last               55
_journal_paper_doi               10.1039/b919616a
_journal_volume                  8
_journal_year                    2010
_chemical_formula_moiety         'C80 H50 S10'
_chemical_formula_sum            'C80 H50 S10'
_chemical_formula_weight         1331.80
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 92.447(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.227(3)
_cell_length_b                   15.372(3)
_cell_length_c                   16.161(3)
_cell_measurement_reflns_used    4792
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      28.50
_cell_measurement_theta_min      1.80
_cell_volume                     3779.3(13)
_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, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.1263
_diffrn_reflns_av_sigmaI/netI    0.1738
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            39908
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    0.332
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1380
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
A.L. Spek (1990) Acta Cryst. A46, C34 "PLATON-A Multipurpose
Crystallographic Tool," Utrecht University, Utrecht, The
Netherlands, A.L. Spek (2006)
;
_refine_diff_density_max         0.282
_refine_diff_density_min         -0.234
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         8616
_refine_ls_number_restraints     77
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.2242
_refine_ls_R_factor_gt           0.0802
_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)+(0.0570P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1485
_refine_ls_wR_factor_ref         0.1743
_reflns_number_gt                3014
_reflns_number_total             8616
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b919616a.txt
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        3779.3(11)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7153268
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, 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
C1 C 0.6281(5) 1.1437(3) 0.0976(5) 0.035(2) Uiso 0.50 1 d PD A -1
C2 C 0.6336(4) 1.0520(3) 0.0885(4) 0.030(2) Uiso 0.50 1 d PD A -1
C3 C 0.6692(5) 0.9779(4) 0.1355(5) 0.031(2) Uiso 0.50 1 d PD A -1
C4 C 0.6512(5) 0.8927(4) 0.1128(5) 0.033(2) Uiso 0.50 1 d PD A -1
C5 C 0.5901(4) 0.8652(4) 0.0461(4) 0.029(2) Uiso 0.50 1 d PD A -1
C6 C 0.5452(5) 0.7875(5) 0.0194(5) 0.034(2) Uiso 0.50 1 d PD A -1
C7 C 0.4827(5) 0.7893(5) -0.0453(5) 0.038(2) Uiso 0.50 1 d PD A -1
C8 C 0.4464(4) 0.8660(4) -0.0840(5) 0.037(2) Uiso 0.50 1 d PD A -1
C9 C 0.3696(5) 0.8920(5) -0.1331(5) 0.037(2) Uiso 0.50 1 d PD . -1
C10 C 0.3504(5) 0.9767(4) -0.1566(5) 0.032(2) Uiso 0.50 1 d PD . -1
C11 C 0.3981(4) 1.0513(5) -0.1215(5) 0.037(2) Uiso 0.50 1 d PD A -1
C12 C 0.3864(5) 1.1436(5) -0.1150(5) 0.031(2) Uiso 0.50 1 d PD . -1
C13 C 0.4427(5) 1.1967(5) -0.0683(5) 0.034(2) Uiso 0.50 1 d PD . -1
C14 C 0.5141(5) 1.1651(4) -0.0157(5) 0.035(2) Uiso 0.50 1 d PD A -1
C15 C 0.5681(5) 1.1965(5) 0.0548(5) 0.036(2) Uiso 0.50 1 d PD . -1
C16 C 0.5308(4) 1.0785(3) -0.0301(4) 0.034(2) Uiso 0.50 1 d PD A -1
C17 C 0.5867(4) 1.0240(3) 0.0189(4) 0.033(2) Uiso 0.50 1 d PD A -1
C18 C 0.5666(4) 0.9364(3) -0.0015(4) 0.037(2) Uiso 0.50 1 d PD A -1
C19 C 0.4960(4) 0.9377(3) -0.0616(4) 0.034(2) Uiso 0.50 1 d PD A -1
C20 C 0.4750(4) 1.0253(3) -0.0809(4) 0.034(2) Uiso 0.50 1 d PD A -1
C21 C 0.6664(3) 0.9587(3) 0.3064(3) 0.0527(13) Uani 1 1 d D A .
C22 C 0.5808(3) 0.9871(4) 0.3143(4) 0.093(2) Uani 1 1 d D . .
H22 H 0.5570 1.0272 0.2766 0.111 Uiso 1 1 calc R . .
C23 C 0.5301(4) 0.9568(5) 0.3774(4) 0.134(3) Uani 1 1 d D . .
H23 H 0.4717 0.9740 0.3795 0.161 Uiso 1 1 calc R . .
C24 C 0.5655(4) 0.9010(5) 0.4375(5) 0.119(3) Uani 1 1 d D . .
H24 H 0.5320 0.8815 0.4806 0.143 Uiso 1 1 calc R . .
C25 C 0.6521(4) 0.8751(4) 0.4316(3) 0.097(2) Uani 1 1 d D . .
H25 H 0.6773 0.8382 0.4716 0.116 Uiso 1 1 calc R . .
C26 C 0.7019(4) 0.9035(3) 0.3668(3) 0.0731(16) Uani 1 1 d D . .
H26 H 0.7599 0.8851 0.3638 0.088 Uiso 1 1 calc R . .
C31 C 0.7594(3) 0.7587(3) 0.0769(3) 0.0537(13) Uani 1 1 d . A .
C32 C 0.7763(4) 0.8020(4) 0.0055(4) 0.0852(18) Uani 1 1 d . . .
H32 H 0.7631 0.8609 0.0009 0.102 Uiso 1 1 calc R . .
C33 C 0.8131(5) 0.7588(6) -0.0603(5) 0.132(3) Uani 1 1 d . . .
H33 H 0.8219 0.7870 -0.1102 0.159 Uiso 1 1 calc R . .
C34 C 0.8361(5) 0.6724(6) -0.0491(5) 0.128(3) Uani 1 1 d . . .
H34 H 0.8598 0.6414 -0.0922 0.153 Uiso 1 1 calc R . .
C35 C 0.8242(4) 0.6331(5) 0.0246(5) 0.112(2) Uani 1 1 d . . .
H35 H 0.8427 0.5759 0.0324 0.135 Uiso 1 1 calc R . .
C36 C 0.7858(4) 0.6753(4) 0.0870(4) 0.0776(18) Uani 1 1 d . . .
H36 H 0.7776 0.6469 0.1369 0.093 Uiso 1 1 calc R . .
C41 C 0.4664(4) 0.6458(3) 0.0923(3) 0.0600(14) Uani 1 1 d . A .
C42 C 0.3949(5) 0.6916(4) 0.1129(4) 0.097(2) Uani 1 1 d . . .
H42 H 0.3983 0.7518 0.1175 0.116 Uiso 1 1 calc R . .
C43 C 0.3168(5) 0.6499(6) 0.1271(5) 0.126(3) Uani 1 1 d . . .
H43 H 0.2672 0.6809 0.1411 0.151 Uiso 1 1 calc R . .
C44 C 0.3147(5) 0.5595(6) 0.1196(5) 0.128(3) Uani 1 1 d . . .
H44 H 0.2622 0.5299 0.1262 0.153 Uiso 1 1 calc R . .
C45 C 0.3865(6) 0.5156(5) 0.1033(5) 0.133(3) Uani 1 1 d . . .
H45 H 0.3848 0.4551 0.1020 0.160 Uiso 1 1 calc R . .
C46 C 0.4620(4) 0.5568(4) 0.0887(4) 0.087(2) Uani 1 1 d . . .
H46 H 0.5115 0.5249 0.0762 0.104 Uiso 1 1 calc R . .
C51 C 0.4797(3) 0.7109(4) -0.1968(3) 0.0602(14) Uani 1 1 d . A .
C52 C 0.5384(5) 0.7724(5) -0.2176(5) 0.111(3) Uani 1 1 d . . .
H52 H 0.5668 0.8059 -0.1767 0.134 Uiso 1 1 calc R . .
C53 C 0.5556(7) 0.7850(6) -0.2983(8) 0.180(5) Uani 1 1 d . . .
H53 H 0.5925 0.8302 -0.3129 0.216 Uiso 1 1 calc R . .
C54 C 0.5200(9) 0.7329(8) -0.3572(7) 0.158(5) Uani 1 1 d . . .
H54 H 0.5328 0.7415 -0.4124 0.190 Uiso 1 1 calc R . .
C55 C 0.4664(6) 0.6689(7) -0.3368(6) 0.130(3) Uani 1 1 d . . .
H55 H 0.4440 0.6314 -0.3776 0.156 Uiso 1 1 calc R . .
C56 C 0.4438(3) 0.6573(4) -0.2563(4) 0.086(2) Uani 1 1 d . . .
H56 H 0.4047 0.6137 -0.2425 0.103 Uiso 1 1 calc R . .
C61 C 0.8068(3) 1.1534(3) 0.1315(3) 0.0491(13) Uani 1 1 d . A .
C62 C 0.8166(4) 1.1247(4) 0.0511(4) 0.0810(18) Uani 1 1 d . . .
H62 H 0.7691 1.1244 0.0130 0.097 Uiso 1 1 calc R . .
C63 C 0.8973(5) 1.0971(5) 0.0293(4) 0.110(2) Uani 1 1 d . . .
H63 H 0.9039 1.0755 -0.0239 0.131 Uiso 1 1 calc R . .
C64 C 0.9694(4) 1.1002(5) 0.0835(5) 0.106(2) Uani 1 1 d . . .
H64 H 1.0241 1.0816 0.0670 0.127 Uiso 1 1 calc R . .
C65 C 0.9598(4) 1.1306(4) 0.1618(4) 0.098(2) Uani 1 1 d . . .
H65 H 1.0079 1.1333 0.1992 0.117 Uiso 1 1 calc R . .
C66 C 0.87824(3) 1.15734(4) 0.18497(3) 0.0703(16) Uani 1 1 d . . .
H66 H 0.8717 1.1785 0.2383 0.084 Uiso 1 1 calc R . .
S1 S 0.70558(3) 1.19407(4) 0.16492(3) 0.0518(4) Uani 1 1 d RD . .
S2 S 0.73170(3) 1.00139(4) 0.23113(3) 0.0490(3) Uani 1 1 d RD . .
S3 S 0.71313(3) 0.81168(4) 0.16251(3) 0.0532(4) Uani 1 1 d RD . .
S4 S 0.57088(3) 0.69031(4) 0.07592(3) 0.0600(4) Uani 1 1 d RD . .
S5 S 0.45211(3) 0.69187(4) -0.09248(3) 0.0579(4) Uani 1 1 d RD . .
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
_geom_angle_site_symmetry_3
C15 C1 C2 124.8(7) . .
C15 C1 S1 117.6(5) . .
C2 C1 S1 117.5(5) . .
C17 C2 C1 111.3(5) . .
C17 C2 C3 110.5(5) . .
C1 C2 C3 137.9(6) . .
C4 C3 C2 122.3(6) . .
C4 C3 S2 120.3(5) . .
C2 C3 S2 117.2(4) . .
C3 C4 C5 125.7(6) . .
C3 C4 S3 117.3(5) . .
C5 C4 S3 116.8(5) . .
C18 C5 C6 112.6(6) . .
C18 C5 C4 109.1(6) . .
C6 C5 C4 138.3(6) . .
C7 C6 C5 121.0(6) . .
C7 C6 S4 122.1(6) . .
C5 C6 S4 116.9(5) . .
C6 C7 C8 125.8(7) . .
C6 C7 S5 118.6(6) . .
C8 C7 S5 115.3(5) . .
C19 C8 C7 110.3(6) . .
C19 C8 C9 110.2(6) . .
C7 C8 C9 139.1(6) . .
C10 C9 C8 124.6(7) . .
C10 C9 S1 119.1(6) . 3_675
C8 C9 S1 116.3(5) . 3_675
C9 C10 C11 122.5(7) . .
C9 C10 S2 120.8(6) . 3_675
C11 C10 S2 116.7(5) . 3_675
C20 C11 C12 111.0(6) . .
C20 C11 C10 110.8(6) . .
C12 C11 C10 138.1(6) . .
C13 C12 C11 123.1(7) . .
C13 C12 S3 119.8(6) . 3_675
C11 C12 S3 116.8(5) . 3_675
C12 C13 C14 124.0(7) . .
C12 C13 S4 118.5(6) . 3_675
C14 C13 S4 117.4(5) . 3_675
C16 C14 C13 111.5(6) . .
C16 C14 C15 110.5(6) . .
C13 C14 C15 137.5(6) . .
C1 C15 C14 122.2(7) . .
C1 C15 S5 119.6(5) . 3_675
C14 C15 S5 117.9(5) . 3_675
C14 C16 C17 126.1(6) . .
C14 C16 C20 123.2(5) . .
C17 C16 C20 108.3(4) . .
C2 C17 C16 123.5(5) . .
C2 C17 C18 125.9(5) . .
C16 C17 C18 108.3(5) . .
C5 C18 C17 125.2(5) . .
C5 C18 C19 124.5(5) . .
C17 C18 C19 107.2(5) . .
C8 C19 C20 126.1(5) . .
C8 C19 C18 124.1(5) . .
C20 C19 C18 108.8(5) . .
C11 C20 C19 124.1(5) . .
C11 C20 C16 125.8(5) . .
C19 C20 C16 107.4(5) . .
C26 C21 C22 117.9(5) . .
C26 C21 S2 120.6(4) . .
C22 C21 S2 121.0(4) . .
C23 C22 C21 121.2(6) . .
C23 C22 H22 119.4 . .
C21 C22 H22 119.4 . .
C22 C23 C24 120.7(7) . .
C22 C23 H23 119.6 . .
C24 C23 H23 119.6 . .
C25 C24 C23 118.2(7) . .
C25 C24 H24 120.9 . .
C23 C24 H24 120.9 . .
C24 C25 C26 120.9(6) . .
C24 C25 H25 119.5 . .
C26 C25 H25 119.5 . .
C21 C26 C25 120.9(5) . .
C21 C26 H26 119.5 . .
C25 C26 H26 119.5 . .
C36 C31 C32 119.9(5) . .
C36 C31 S3 117.8(4) . .
C32 C31 S3 121.9(4) . .
C31 C32 C33 120.6(6) . .
C31 C32 H32 119.7 . .
C33 C32 H32 119.7 . .
C34 C33 C32 117.8(7) . .
C34 C33 H33 121.1 . .
C32 C33 H33 121.1 . .
C35 C34 C33 120.1(7) . .
C35 C34 H34 120.0 . .
C33 C34 H34 120.0 . .
C34 C35 C36 121.3(7) . .
C34 C35 H35 119.4 . .
C36 C35 H35 119.4 . .
C31 C36 C35 120.0(6) . .
C31 C36 H36 120.0 . .
C35 C36 H36 120.0 . .
C42 C41 C46 119.4(6) . .
C42 C41 S4 125.3(5) . .
C46 C41 S4 115.1(5) . .
C41 C42 C43 120.6(6) . .
C41 C42 H42 119.7 . .
C43 C42 H42 119.7 . .
C42 C43 C44 117.7(7) . .
C42 C43 H43 121.1 . .
C44 C43 H43 121.1 . .
C45 C44 C43 120.7(7) . .
C45 C44 H44 119.6 . .
C43 C44 H44 119.6 . .
C44 C45 C46 121.0(7) . .
C44 C45 H45 119.5 . .
C46 C45 H45 119.5 . .
C45 C46 C41 120.4(7) . .
C45 C46 H46 119.8 . .
C41 C46 H46 119.8 . .
C52 C51 C56 119.7(6) . .
C52 C51 S5 122.4(5) . .
C56 C51 S5 117.7(5) . .
C51 C52 C53 119.8(8) . .
C51 C52 H52 120.1 . .
C53 C52 H52 120.1 . .
C54 C53 C52 120.6(11) . .
C54 C53 H53 119.7 . .
C52 C53 H53 119.7 . .
C55 C54 C53 120.0(11) . .
C55 C54 H54 120.0 . .
C53 C54 H54 120.0 . .
C54 C55 C56 120.9(10) . .
C54 C55 H55 119.5 . .
C56 C55 H55 119.5 . .
C51 C56 C55 118.8(7) . .
C51 C56 H56 120.6 . .
C55 C56 H56 120.6 . .
C66 C61 C62 119.6(4) . .
C66 C61 S1 118.3(3) . .
C62 C61 S1 121.9(4) . .
C63 C62 C61 118.5(6) . .
C63 C62 H62 120.7 . .
C61 C62 H62 120.7 . .
C62 C63 C64 121.9(6) . .
C62 C63 H63 119.1 . .
C64 C63 H63 119.1 . .
C65 C64 C63 119.3(6) . .
C65 C64 H64 120.4 . .
C63 C64 H64 120.4 . .
C64 C65 C66 119.3(5) . .
C64 C65 H65 120.4 . .
C66 C65 H65 120.4 . .
C61 C66 C65 121.4(4) . .
C61 C66 H66 119.3 . .
C65 C66 H66 119.3 . .
C1 S1 C61 103.1(3) . .
C1 S1 C9 25.7(3) . 3_675
C61 S1 C9 101.8(3) . 3_675
C21 S2 C10 98.2(3) . 3_675
C21 S2 C3 103.1(3) . .
C10 S2 C3 27.2(3) 3_675 .
C4 S3 C31 101.2(3) . .
C4 S3 C12 26.1(3) . 3_675
C31 S3 C12 101.3(3) . 3_675
C13 S4 C41 106.9(3) 3_675 .
C13 S4 C6 27.4(3) 3_675 .
C41 S4 C6 102.9(3) . .
C7 S5 C51 101.8(3) . .
C7 S5 C15 25.9(3) . 3_675
C51 S5 C15 102.0(3) . 3_675
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C15 1.386(3) .
C1 C2 1.4205(10) .
C1 S1 1.751(7) .
C2 C17 1.376(3) .
C2 C3 1.460(8) .
C3 C4 1.384(3) .
C3 S2 1.816(7) .
C4 C5 1.456(8) .
C4 S3 1.738(7) .
C5 C18 1.376(3) .
C5 C6 1.434(8) .
C6 C7 1.384(3) .
C6 S4 1.786(7) .
C7 C8 1.435(9) .
C7 S5 1.735(7) .
C8 C19 1.375(3) .
C8 C9 1.442(8) .
C9 C10 1.384(3) .
C9 S1 1.809(8) 3_675
C10 C11 1.460(9) .
C10 S2 1.732(8) 3_675
C11 C20 1.377(3) .
C11 C12 1.435(8) .
C12 C13 1.384(3) .
C12 S3 1.805(7) 3_675
C13 C14 1.436(8) .
C13 S4 1.753(8) 3_675
C14 C16 1.377(3) .
C14 C15 1.458(8) .
C15 S5 1.850(8) 3_675
C16 C17 1.413(3) .
C16 C20 1.416(3) .
C17 C18 1.416(3) .
C18 C19 1.418(3) .
C19 C20 1.415(3) .
C21 C26 1.385(2) .
C21 C22 1.386(2) .
C21 S2 1.732(5) .
C22 C23 1.386(2) .
C22 H22 0.9300 .
C23 C24 1.388(2) .
C23 H23 0.9300 .
C24 C25 1.384(2) .
C24 H24 0.9300 .
C25 C26 1.390(2) .
C25 H25 0.9300 .
C26 H26 0.9300 .
C31 C36 1.351(6) .
C31 C32 1.366(7) .
C31 S3 1.777(5) .
C32 C33 1.392(8) .
C32 H32 0.9300 .
C33 C34 1.383(9) .
C33 H33 0.9300 .
C34 C35 1.355(9) .
C34 H34 0.9300 .
C35 C36 1.354(8) .
C35 H35 0.9300 .
C36 H36 0.9300 .
C41 C42 1.350(7) .
C41 C46 1.370(7) .
C41 S4 1.762(5) .
C42 C43 1.379(8) .
C42 H42 0.9300 .
C43 C44 1.394(9) .
C43 H43 0.9300 .
C44 C45 1.322(9) .
C44 H44 0.9300 .
C45 C46 1.342(8) .
C45 H45 0.9300 .
C46 H46 0.9300 .
C51 C52 1.353(7) .
C51 C56 1.363(7) .
C51 S5 1.778(5) .
C52 C53 1.355(11) .
C52 H52 0.9300 .
C53 C54 1.341(12) .
C53 H53 0.9300 .
C54 C55 1.329(11) .
C54 H54 0.9300 .
C55 C56 1.372(9) .
C55 H55 0.9300 .
C56 H56 0.9300 .
C61 C66 1.361(5) .
C61 C62 1.386(7) .
C61 S1 1.769(5) .
C62 C63 1.360(7) .
C62 H62 0.9300 .
C63 C64 1.377(8) .
C63 H63 0.9300 .
C64 C65 1.363(8) .
C64 H64 0.9300 .
C65 C66 1.375(6) .
C65 H65 0.9300 .
C66 H66 0.9300 .
S1 C9 1.809(8) 3_675
S2 C10 1.732(8) 3_675
S3 C12 1.805(7) 3_675
S4 C13 1.753(8) 3_675
S5 C15 1.850(8) 3_675
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
C15 C1 C2 C17 14.1(12) . .
S1 C1 C2 C17 -163.2(6) . .
C15 C1 C2 C3 -159.5(9) . .
S1 C1 C2 C3 23.2(13) . .
C17 C2 C3 C4 -3.7(11) . .
C1 C2 C3 C4 170.0(9) . .
C17 C2 C3 S2 -178.8(5) . .
C1 C2 C3 S2 -5.2(13) . .
C2 C3 C4 C5 -6.0(13) . .
S2 C3 C4 C5 169.0(6) . .
C2 C3 C4 S3 168.6(6) . .
S2 C3 C4 S3 -16.4(10) . .
C3 C4 C5 C18 12.2(11) . .
S3 C4 C5 C18 -162.4(6) . .
C3 C4 C5 C6 -163.7(9) . .
S3 C4 C5 C6 21.7(13) . .
C18 C5 C6 C7 -2.8(11) . .
C4 C5 C6 C7 173.0(9) . .
C18 C5 C6 S4 179.6(6) . .
C4 C5 C6 S4 -4.6(13) . .
C5 C6 C7 C8 -9.7(14) . .
S4 C6 C7 C8 167.9(6) . .
C5 C6 C7 S5 163.3(6) . .
S4 C6 C7 S5 -19.2(10) . .
C6 C7 C8 C19 13.9(12) . .
S5 C7 C8 C19 -159.3(6) . .
C6 C7 C8 C9 -158.8(10) . .
S5 C7 C8 C9 28.1(14) . .
C19 C8 C9 C10 2.1(12) . .
C7 C8 C9 C10 174.8(9) . .
C19 C8 C9 S1 -177.8(6) . 3_675
C7 C8 C9 S1 -5.1(14) . 3_675
C8 C9 C10 C11 -11.4(13) . .
S1 C9 C10 C11 168.5(6) 3_675 .
C8 C9 C10 S2 167.7(6) . 3_675
S1 C9 C10 S2 -12.4(10) 3_675 3_675
C9 C10 C11 C20 15.2(11) . .
S2 C10 C11 C20 -164.0(6) 3_675 .
C9 C10 C11 C12 -162.1(10) . .
S2 C10 C11 C12 18.7(13) 3_675 .
C20 C11 C12 C13 -4.4(12) . .
C10 C11 C12 C13 172.9(9) . .
C20 C11 C12 S3 -178.3(6) . 3_675
C10 C11 C12 S3 -0.9(14) . 3_675
C11 C12 C13 C14 -5.8(13) . .
S3 C12 C13 C14 167.9(6) 3_675 .
C11 C12 C13 S4 172.0(6) . 3_675
S3 C12 C13 S4 -14.3(9) 3_675 3_675
C12 C13 C14 C16 12.4(11) . .
S4 C13 C14 C16 -165.4(6) 3_675 .
C12 C13 C14 C15 -159.4(9) . .
S4 C13 C14 C15 22.8(13) 3_675 .
C2 C1 C15 C14 -11.5(13) . .
S1 C1 C15 C14 165.9(6) . .
C2 C1 C15 S5 163.3(6) . 3_675
S1 C1 C15 S5 -19.4(10) . 3_675
C16 C14 C15 C1 1.3(11) . .
C13 C14 C15 C1 173.1(9) . .
C16 C14 C15 S5 -173.5(6) . 3_675
C13 C14 C15 S5 -1.7(13) . 3_675
C13 C14 C16 C17 -169.5(7) . .
C15 C14 C16 C17 4.6(11) . .
C13 C14 C16 C20 -9.4(11) . .
C15 C14 C16 C20 164.7(7) . .
C1 C2 C17 C16 -8.0(11) . .
C3 C2 C17 C16 167.4(7) . .
C1 C2 C17 C18 -169.2(8) . .
C3 C2 C17 C18 6.3(11) . .
C14 C16 C17 C2 -1.0(13) . .
C20 C16 C17 C2 -163.5(7) . .
C14 C16 C17 C18 163.0(8) . .
C20 C16 C17 C18 0.5(9) . .
C6 C5 C18 C17 167.4(7) . .
C4 C5 C18 C17 -9.6(11) . .
C6 C5 C18 C19 9.7(11) . .
C4 C5 C18 C19 -167.3(7) . .
C2 C17 C18 C5 0.9(13) . .
C16 C17 C18 C5 -162.6(8) . .
C2 C17 C18 C19 161.7(8) . .
C16 C17 C18 C19 -1.8(9) . .
C7 C8 C19 C20 -173.1(8) . .
C9 C8 C19 C20 1.8(11) . .
C7 C8 C19 C18 -6.7(11) . .
C9 C8 C19 C18 168.3(7) . .
C5 C18 C19 C8 -5.0(13) . .
C17 C18 C19 C8 -166.0(8) . .
C5 C18 C19 C20 163.5(7) . .
C17 C18 C19 C20 2.4(9) . .
C12 C11 C20 C19 166.4(7) . .
C10 C11 C20 C19 -11.7(11) . .
C12 C11 C20 C16 7.5(12) . .
C10 C11 C20 C16 -170.6(7) . .
C8 C19 C20 C11 3.9(13) . .
C18 C19 C20 C11 -164.3(8) . .
C8 C19 C20 C16 166.0(8) . .
C18 C19 C20 C16 -2.2(9) . .
C14 C16 C20 C11 -0.4(13) . .
C17 C16 C20 C11 162.8(8) . .
C14 C16 C20 C19 -162.1(7) . .
C17 C16 C20 C19 1.0(9) . .
C26 C21 C22 C23 -4.3(9) . .
S2 C21 C22 C23 -176.3(6) . .
C21 C22 C23 C24 4.0(12) . .
C22 C23 C24 C25 -1.4(12) . .
C23 C24 C25 C26 -0.6(11) . .
C22 C21 C26 C25 2.2(8) . .
S2 C21 C26 C25 174.2(4) . .
C24 C25 C26 C21 0.2(9) . .
C36 C31 C32 C33 6.2(9) . .
S3 C31 C32 C33 179.6(5) . .
C31 C32 C33 C34 -3.5(11) . .
C32 C33 C34 C35 -1.2(12) . .
C33 C34 C35 C36 3.4(13) . .
C32 C31 C36 C35 -4.0(9) . .
S3 C31 C36 C35 -177.7(5) . .
C34 C35 C36 C31 -0.7(11) . .
C46 C41 C42 C43 -2.6(10) . .
S4 C41 C42 C43 -177.7(5) . .
C41 C42 C43 C44 0.2(11) . .
C42 C43 C44 C45 3.1(13) . .
C43 C44 C45 C46 -3.9(14) . .
C44 C45 C46 C41 1.4(13) . .
C42 C41 C46 C45 1.9(10) . .
S4 C41 C46 C45 177.5(6) . .
C56 C51 C52 C53 5.4(11) . .
S5 C51 C52 C53 -178.8(6) . .
C51 C52 C53 C54 -4.9(15) . .
C52 C53 C54 C55 0.9(18) . .
C53 C54 C55 C56 2.8(17) . .
C52 C51 C56 C55 -1.8(9) . .
S5 C51 C56 C55 -177.8(5) . .
C54 C55 C56 C51 -2.2(12) . .
C66 C61 C62 C63 3.2(8) . .
S1 C61 C62 C63 177.8(5) . .
C61 C62 C63 C64 -2.6(10) . .
C62 C63 C64 C65 0.9(12) . .
C63 C64 C65 C66 0.3(11) . .
C62 C61 C66 C65 -2.2(6) . .
S1 C61 C66 C65 -177.0(4) . .
C64 C65 C66 C61 0.4(8) . .
C15 C1 S1 C61 -126.5(7) . .
C2 C1 S1 C61 51.0(7) . .
C15 C1 S1 C9 143.6(13) . 3_675
C2 C1 S1 C9 -38.9(7) . 3_675
C66 C61 S1 C1 -159.8(3) . .
C62 C61 S1 C1 25.4(5) . .
C66 C61 S1 C9 -133.6(4) . 3_675
C62 C61 S1 C9 51.7(5) . 3_675
C26 C21 S2 C10 157.0(5) . 3_675
C22 C21 S2 C10 -31.2(5) . 3_675
C26 C21 S2 C3 129.8(4) . .
C22 C21 S2 C3 -58.5(5) . .
C4 C3 S2 C21 -61.7(7) . .
C2 C3 S2 C21 113.6(6) . .
C4 C3 S2 C10 -144.2(12) . 3_675
C2 C3 S2 C10 31.1(7) . 3_675
C3 C4 S3 C31 -122.7(6) . .
C5 C4 S3 C31 52.3(6) . .
C3 C4 S3 C12 144.3(13) . 3_675
C5 C4 S3 C12 -40.7(7) . 3_675
C36 C31 S3 C4 -156.9(5) . .
C32 C31 S3 C4 29.5(5) . .
C36 C31 S3 C12 -130.3(5) . 3_675
C32 C31 S3 C12 56.1(5) . 3_675
C42 C41 S4 C13 -13.0(6) . 3_675
C46 C41 S4 C13 171.7(5) . 3_675
C42 C41 S4 C6 -41.1(6) . .
C46 C41 S4 C6 143.6(5) . .
C7 C6 S4 C13 -146.0(13) . 3_675
C5 C6 S4 C13 31.6(7) . 3_675
C7 C6 S4 C41 -44.0(8) . .
C5 C6 S4 C41 133.6(6) . .
C6 C7 S5 C51 -120.7(7) . .
C8 C7 S5 C51 53.0(7) . .
C6 C7 S5 C15 146.0(14) . 3_675
C8 C7 S5 C15 -40.3(8) . 3_675
C52 C51 S5 C7 21.1(6) . .
C56 C51 S5 C7 -163.0(5) . .
C52 C51 S5 C15 47.6(6) . 3_675
C56 C51 S5 C15 -136.5(5) . 3_675
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 0.218 0.437 0.290 158.6 47.2
2 -0.218 0.563 0.710 158.8 48.0
3 0.282 0.936 0.209 157.7 46.7
4 0.718 0.063 0.791 157.5 47.9
