#------------------------------------------------------------------------------
#$Date: 2016-03-21 03:58:44 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178453 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/74/4027454.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_4027454
loop_
_publ_author_name
'Edgar Escalante-Sánchez'
'Braulio Rodríguez-Molina'
'Miguel A. Garcia-Garibay'
_publ_contact_author_address
;     
      Chemistry and Biochemistry Department
      University of California Los Angeles
      Charles E. Young Drive East
      Los Angeles, CA 90095
      USA
;
_publ_contact_author_email       mgg@chem.ucla.edu
_publ_contact_author_fax         '310 825 3159'
_publ_contact_author_name        'Miguel A. Garcia-Garibay'
_publ_contact_author_phone       '310 825 3159'
_publ_section_title
;
 Toward Crystalline Molecular Rotors with Linearly Conjugated
 Diethynyl-Phenylene Rotators and Pentiptycene Stators
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7428
_journal_page_last               7434
_journal_paper_doi               10.1021/jo301223q
_journal_volume                  77
_journal_year                    2012
_chemical_formula_moiety         'C82 H50 O4'
_chemical_formula_sum            'C82 H50 O4'
_chemical_formula_weight         1099.22
_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                 101.9990(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.5315(10)
_cell_length_b                   21.487(2)
_cell_length_c                   17.0652(19)
_cell_measurement_reflns_used    9955
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.15
_cell_measurement_theta_min      3.64
_cell_volume                     3418.6(6)
_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, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0406
_diffrn_reflns_av_sigmaI/netI    0.0385
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            45719
_diffrn_reflns_theta_full        29.21
_diffrn_reflns_theta_max         29.21
_diffrn_reflns_theta_min         3.59
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_T_max  0.9961
_exptl_absorpt_correction_T_min  0.9715
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Bruker)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.068
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1148
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_platon_squeeze_details
;
The solvent sites in lattice could not be modelled and thus their
contribution were squeezed from final refinements. The sites are 
likely a mixture of CH2Cl2, CHCl3 and hexanes. 
;
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.205
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         9213
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.205
_refine_ls_R_factor_all          0.0870
_refine_ls_R_factor_gt           0.0717
_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)+(0.1154P)²+0.2577P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2003
_refine_ls_wR_factor_ref         0.2099
_reflns_number_gt                6915
_reflns_number_total             9213
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo301223q_si_003.cif
_cod_data_source_block           gg2011s
_cod_original_cell_volume        3418.7(6)
_cod_database_code               4027454
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
O1 O 0.76590(13) 0.19205(5) 0.87045(7) 0.0218(3) Uani 1 1 d .
O2 O 0.80918(17) 0.24516(6) 0.76428(8) 0.0336(3) Uani 1 1 d .
C1 C 0.09368(18) 0.02214(7) 0.56848(10) 0.0194(3) Uani 1 1 d .
C2 C -0.02858(18) -0.01146(7) 0.57586(10) 0.0201(3) Uani 1 1 d .
H2 H -0.0479 -0.0194 0.6274 0.024 Uiso 1 1 calc R
C3 C -0.12138(18) -0.03305(8) 0.50796(10) 0.0208(3) Uani 1 1 d .
H3 H -0.2048 -0.0555 0.5131 0.025 Uiso 1 1 calc R
C4 C 0.19281(19) 0.04587(7) 0.63670(10) 0.0208(3) Uani 1 1 d .
C5 C 0.28352(18) 0.06980(7) 0.68624(10) 0.0206(3) Uani 1 1 d .
C6 C 0.40558(18) 0.09975(7) 0.73625(10) 0.0193(3) Uani 1 1 d .
C7 C 0.39160(18) 0.14618(7) 0.79182(10) 0.0197(3) Uani 1 1 d .
C8 C 0.51286(18) 0.17658(8) 0.83512(10) 0.0198(3) Uani 1 1 d .
C9 C 0.64749(17) 0.16190(7) 0.82271(10) 0.0192(3) Uani 1 1 d .
C10 C 0.66455(17) 0.11680(7) 0.76750(10) 0.0195(3) Uani 1 1 d .
C11 C 0.54320(18) 0.08566(7) 0.72517(10) 0.0199(3) Uani 1 1 d .
C12 C 0.57767(18) 0.03900(7) 0.66478(10) 0.0200(3) Uani 1 1 d .
H12 H 0.4909 0.0166 0.6348 0.024 Uiso 1 1 calc R
C13 C 0.65427(18) 0.07624(7) 0.61042(10) 0.0201(3) Uani 1 1 d .
C14 C 0.77615(18) 0.10746(7) 0.65215(10) 0.0200(3) Uani 1 1 d .
C15 C 0.80251(18) 0.09710(7) 0.74265(10) 0.0192(3) Uani 1 1 d .
H15 H 0.8891 0.1195 0.7727 0.023 Uiso 1 1 calc R
C16 C 0.81282(19) 0.02663(8) 0.75302(10) 0.0208(3) Uani 1 1 d .
C17 C 0.9289(2) -0.00652(8) 0.79585(10) 0.0245(3) Uani 1 1 d .
H17 H 1.0115 0.0146 0.8242 0.029 Uiso 1 1 calc R
C18 C 0.9222(2) -0.07139(9) 0.79652(11) 0.0299(4) Uani 1 1 d .
H18 H 1.0012 -0.0945 0.8255 0.036 Uiso 1 1 calc R
C19 C 0.8021(2) -0.10244(9) 0.75556(12) 0.0306(4) Uani 1 1 d .
H19 H 0.7990 -0.1466 0.7567 0.037 Uiso 1 1 calc R
C20 C 0.6849(2) -0.06908(8) 0.71250(11) 0.0271(4) Uani 1 1 d .
H20 H 0.6021 -0.0903 0.6845 0.033 Uiso 1 1 calc R
C21 C 0.69143(19) -0.00489(8) 0.71132(10) 0.0219(3) Uani 1 1 d .
C22 C 0.8605(2) 0.14188(8) 0.61147(11) 0.0239(4) Uani 1 1 d .
H22 H 0.9431 0.1631 0.6398 0.029 Uiso 1 1 calc R
C23 C 0.8223(2) 0.14491(8) 0.52767(12) 0.0280(4) Uani 1 1 d .
H23 H 0.8801 0.1681 0.4990 0.034 Uiso 1 1 calc R
C24 C 0.7014(2) 0.11452(8) 0.48629(11) 0.0277(4) Uani 1 1 d .
H24 H 0.6768 0.1170 0.4295 0.033 Uiso 1 1 calc R
C25 C 0.6156(2) 0.08033(8) 0.52743(10) 0.0236(3) Uani 1 1 d .
H25 H 0.5317 0.0600 0.4991 0.028 Uiso 1 1 calc R
C26 C 0.47639(18) 0.22657(8) 0.89137(10) 0.0210(3) Uani 1 1 d .
H26 H 0.5631 0.2481 0.9229 0.025 Uiso 1 1 calc R
C27 C 0.38750(19) 0.19430(8) 0.94398(10) 0.0220(3) Uani 1 1 d .
C28 C 0.26606(18) 0.16395(8) 0.90012(10) 0.0216(3) Uani 1 1 d .
C29 C 0.25124(18) 0.17056(8) 0.80987(10) 0.0201(3) Uani 1 1 d .
H29 H 0.1647 0.1489 0.7784 0.024 Uiso 1 1 calc R
C30 C 0.25114(19) 0.24042(8) 0.79403(10) 0.0218(3) Uani 1 1 d .
C31 C 0.1448(2) 0.27452(9) 0.74403(10) 0.0247(4) Uani 1 1 d .
H31 H 0.0616 0.2544 0.7145 0.030 Uiso 1 1 calc R
C32 C 0.1618(2) 0.33876(9) 0.73772(11) 0.0281(4) Uani 1 1 d .
H32 H 0.0895 0.3624 0.7039 0.034 Uiso 1 1 calc R
C33 C 0.2831(2) 0.36829(9) 0.78030(12) 0.0286(4) Uani 1 1 d .
H33 H 0.2932 0.4120 0.7754 0.034 Uiso 1 1 calc R
C34 C 0.3903(2) 0.33435(8) 0.83025(11) 0.0256(4) Uani 1 1 d .
H34 H 0.4741 0.3546 0.8588 0.031 Uiso 1 1 calc R
C35 C 0.37351(19) 0.27070(8) 0.83786(10) 0.0211(3) Uani 1 1 d .
C36 C 0.1731(2) 0.13320(9) 0.93919(12) 0.0277(4) Uani 1 1 d .
H36 H 0.0913 0.1123 0.9095 0.033 Uiso 1 1 calc R
C37 C 0.2007(2) 0.13320(10) 1.02243(13) 0.0335(4) Uani 1 1 d .
H37 H 0.1372 0.1122 1.0496 0.040 Uiso 1 1 calc R
C38 C 0.3201(2) 0.16363(11) 1.06616(12) 0.0341(4) Uani 1 1 d .
H38 H 0.3370 0.1638 1.1230 0.041 Uiso 1 1 calc R
C39 C 0.4155(2) 0.19400(9) 1.02696(11) 0.0277(4) Uani 1 1 d .
H39 H 0.4983 0.2141 1.0568 0.033 Uiso 1 1 calc R
C40 C 0.83493(19) 0.23639(8) 0.83491(11) 0.0228(3) Uani 1 1 d .
C41 C 0.9425(2) 0.27051(9) 0.89646(12) 0.0288(4) Uani 1 1 d .
H41A H 1.0089 0.2932 0.8700 0.043 Uiso 1 1 calc R
H41B H 0.9962 0.2407 0.9347 0.043 Uiso 1 1 calc R
H41C H 0.8927 0.3000 0.9249 0.043 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'
O O 0.0106 0.0060 '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
C40 O1 C9 117.77(13) . .
C2 C1 C3 119.42(15) . 3_556
C2 C1 C4 122.13(15) . .
C3 C1 C4 118.45(15) 3_556 .
C3 C2 C1 119.82(15) . .
C3 C2 H2 120.1 . .
C1 C2 H2 120.1 . .
C2 C3 C1 120.76(15) . 3_556
C2 C3 H3 119.6 . .
C1 C3 H3 119.6 3_556 .
C5 C4 C1 171.19(18) . .
C4 C5 C6 171.01(18) . .
C11 C6 C7 118.03(15) . .
C11 C6 C5 119.18(14) . .
C7 C6 C5 122.62(15) . .
C8 C7 C6 120.38(15) . .
C8 C7 C29 113.33(14) . .
C6 C7 C29 126.25(15) . .
C9 C8 C7 120.35(14) . .
C9 C8 C26 126.68(15) . .
C7 C8 C26 112.93(14) . .
C8 C9 C10 120.59(15) . .
C8 C9 O1 117.78(14) . .
C10 C9 O1 121.56(15) . .
C9 C10 C11 118.97(15) . .
C9 C10 C15 127.90(15) . .
C11 C10 C15 113.08(14) . .
C6 C11 C10 121.66(15) . .
C6 C11 C12 125.13(15) . .
C10 C11 C12 113.13(14) . .
C11 C12 C13 105.36(13) . .
C11 C12 C21 106.51(13) . .
C13 C12 C21 105.23(13) . .
C11 C12 H12 113.0 . .
C13 C12 H12 113.0 . .
C21 C12 H12 113.0 . .
C25 C13 C14 120.24(16) . .
C25 C13 C12 126.54(16) . .
C14 C13 C12 113.21(14) . .
C22 C14 C13 120.58(16) . .
C22 C14 C15 126.53(16) . .
C13 C14 C15 112.86(14) . .
C10 C15 C16 106.38(13) . .
C10 C15 C14 105.71(13) . .
C16 C15 C14 104.77(13) . .
C10 C15 H15 113.1 . .
C16 C15 H15 113.1 . .
C14 C15 H15 113.1 . .
C17 C16 C21 120.20(15) . .
C17 C16 C15 126.52(16) . .
C21 C16 C15 113.24(14) . .
C16 C17 C18 118.92(17) . .
C16 C17 H17 120.5 . .
C18 C17 H17 120.5 . .
C19 C18 C17 120.81(17) . .
C19 C18 H18 119.6 . .
C17 C18 H18 119.6 . .
C18 C19 C20 120.32(17) . .
C18 C19 H19 119.8 . .
C20 C19 H19 119.8 . .
C21 C20 C19 119.05(18) . .
C21 C20 H20 120.5 . .
C19 C20 H20 120.5 . .
C20 C21 C16 120.70(17) . .
C20 C21 C12 126.46(16) . .
C16 C21 C12 112.80(14) . .
C14 C22 C23 118.86(17) . .
C14 C22 H22 120.6 . .
C23 C22 H22 120.6 . .
C24 C23 C22 120.72(17) . .
C24 C23 H23 119.6 . .
C22 C23 H23 119.6 . .
C23 C24 C25 120.37(17) . .
C23 C24 H24 119.8 . .
C25 C24 H24 119.8 . .
C13 C25 C24 119.21(17) . .
C13 C25 H25 120.4 . .
C24 C25 H25 120.4 . .
C27 C26 C35 105.60(14) . .
C27 C26 C8 106.09(13) . .
C35 C26 C8 105.25(13) . .
C27 C26 H26 113.1 . .
C35 C26 H26 113.1 . .
C8 C26 H26 113.1 . .
C39 C27 C28 120.39(17) . .
C39 C27 C26 126.29(16) . .
C28 C27 C26 113.31(15) . .
C36 C28 C27 120.37(16) . .
C36 C28 C29 126.73(16) . .
C27 C28 C29 112.90(15) . .
C28 C29 C30 105.51(13) . .
C28 C29 C7 105.72(13) . .
C30 C29 C7 105.68(13) . .
C28 C29 H29 113.1 . .
C30 C29 H29 113.1 . .
C7 C29 H29 113.1 . .
C31 C30 C35 120.04(16) . .
C31 C30 C29 126.93(15) . .
C35 C30 C29 113.01(15) . .
C30 C31 C32 119.11(17) . .
C30 C31 H31 120.4 . .
C32 C31 H31 120.4 . .
C33 C32 C31 120.68(18) . .
C33 C32 H32 119.7 . .
C31 C32 H32 119.7 . .
C32 C33 C34 120.49(17) . .
C32 C33 H33 119.8 . .
C34 C33 H33 119.8 . .
C35 C34 C33 119.29(17) . .
C35 C34 H34 120.4 . .
C33 C34 H34 120.4 . .
C34 C35 C30 120.37(16) . .
C34 C35 C26 126.69(16) . .
C30 C35 C26 112.94(15) . .
C28 C36 C37 119.27(18) . .
C28 C36 H36 120.4 . .
C37 C36 H36 120.4 . .
C38 C37 C36 120.62(18) . .
C38 C37 H37 119.7 . .
C36 C37 H37 119.7 . .
C37 C38 C39 120.33(18) . .
C37 C38 H38 119.8 . .
C39 C38 H38 119.8 . .
C27 C39 C38 119.01(18) . .
C27 C39 H39 120.5 . .
C38 C39 H39 120.5 . .
O2 C40 O1 122.70(16) . .
O2 C40 C41 126.70(16) . .
O1 C40 C41 110.60(15) . .
C40 C41 H41A 109.5 . .
C40 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C40 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C40 1.369(2) .
O1 C9 1.4053(19) .
O2 C40 1.194(2) .
C1 C2 1.399(2) .
C1 C3 1.403(2) 3_556
C1 C4 1.432(2) .
C2 C3 1.383(2) .
C2 H2 0.9500 .
C3 C1 1.403(2) 3_556
C3 H3 0.9500 .
C4 C5 1.193(2) .
C5 C6 1.443(2) .
C6 C11 1.397(2) .
C6 C7 1.402(2) .
C7 C8 1.398(2) .
C7 C29 1.527(2) .
C8 C9 1.380(2) .
C8 C26 1.528(2) .
C9 C10 1.385(2) .
C10 C11 1.400(2) .
C10 C15 1.523(2) .
C11 C12 1.522(2) .
C12 C13 1.522(2) .
C12 C21 1.529(2) .
C12 H12 1.0000 .
C13 C25 1.390(2) .
C13 C14 1.401(2) .
C14 C22 1.381(2) .
C14 C15 1.529(2) .
C15 C16 1.525(2) .
C15 H15 1.0000 .
C16 C17 1.389(2) .
C16 C21 1.400(2) .
C17 C18 1.396(3) .
C17 H17 0.9500 .
C18 C19 1.383(3) .
C18 H18 0.9500 .
C19 C20 1.400(3) .
C19 H19 0.9500 .
C20 C21 1.381(2) .
C20 H20 0.9500 .
C22 C23 1.402(3) .
C22 H22 0.9500 .
C23 C24 1.384(3) .
C23 H23 0.9500 .
C24 C25 1.393(3) .
C24 H24 0.9500 .
C25 H25 0.9500 .
C26 C27 1.524(2) .
C26 C35 1.524(2) .
C26 H26 1.0000 .
C27 C39 1.385(2) .
C27 C28 1.402(2) .
C28 C36 1.383(2) .
C28 C29 1.524(2) .
C29 C30 1.525(2) .
C29 H29 1.0000 .
C30 C31 1.390(2) .
C30 C35 1.407(2) .
C31 C32 1.397(3) .
C31 H31 0.9500 .
C32 C33 1.385(3) .
C32 H32 0.9500 .
C33 C34 1.393(3) .
C33 H33 0.9500 .
C34 C35 1.386(2) .
C34 H34 0.9500 .
C36 C37 1.390(3) .
C36 H36 0.9500 .
C37 C38 1.388(3) .
C37 H37 0.9500 .
C38 C39 1.398(3) .
C38 H38 0.9500 .
C39 H39 0.9500 .
C40 C41 1.498(2) .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
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
C3 C1 C2 C3 -0.6(3) 3_556 .
C4 C1 C2 C3 179.62(15) . .
C1 C2 C3 C1 0.6(3) . 3_556
C11 C6 C7 C8 -0.7(2) . .
C5 C6 C7 C8 -175.84(15) . .
C11 C6 C7 C29 176.95(15) . .
C5 C6 C7 C29 1.8(3) . .
C6 C7 C8 C9 1.0(2) . .
C29 C7 C8 C9 -176.93(15) . .
C6 C7 C8 C26 178.78(15) . .
C29 C7 C8 C26 0.8(2) . .
C7 C8 C9 C10 -0.2(3) . .
C26 C8 C9 C10 -177.63(16) . .
C7 C8 C9 O1 -177.29(14) . .
C26 C8 C9 O1 5.3(3) . .
C40 O1 C9 C8 -107.83(17) . .
C40 O1 C9 C10 75.1(2) . .
C8 C9 C10 C11 -0.9(2) . .
O1 C9 C10 C11 176.10(14) . .
C8 C9 C10 C15 176.33(16) . .
O1 C9 C10 C15 -6.7(3) . .
C7 C6 C11 C10 -0.4(2) . .
C5 C6 C11 C10 174.92(15) . .
C7 C6 C11 C12 -176.93(15) . .
C5 C6 C11 C12 -1.7(3) . .
C9 C10 C11 C6 1.2(2) . .
C15 C10 C11 C6 -176.43(15) . .
C9 C10 C11 C12 178.11(15) . .
C15 C10 C11 C12 0.5(2) . .
C6 C11 C12 C13 120.41(17) . .
C10 C11 C12 C13 -56.42(18) . .
C6 C11 C12 C21 -128.15(17) . .
C10 C11 C12 C21 55.02(18) . .
C11 C12 C13 C25 -124.78(17) . .
C21 C12 C13 C25 122.88(17) . .
C11 C12 C13 C14 56.34(17) . .
C21 C12 C13 C14 -56.00(17) . .
C25 C13 C14 C22 -0.9(2) . .
C12 C13 C14 C22 178.01(14) . .
C25 C13 C14 C15 -179.44(14) . .
C12 C13 C14 C15 -0.49(19) . .
C9 C10 C15 C16 127.08(18) . .
C11 C10 C15 C16 -55.59(18) . .
C9 C10 C15 C14 -121.89(18) . .
C11 C10 C15 C14 55.43(17) . .
C22 C14 C15 C10 126.18(17) . .
C13 C14 C15 C10 -55.43(17) . .
C22 C14 C15 C16 -121.66(17) . .
C13 C14 C15 C16 56.73(17) . .
C10 C15 C16 C17 -127.32(17) . .
C14 C15 C16 C17 121.00(18) . .
C10 C15 C16 C21 55.03(18) . .
C14 C15 C16 C21 -56.65(18) . .
C21 C16 C17 C18 0.0(2) . .
C15 C16 C17 C18 -177.52(17) . .
C16 C17 C18 C19 -0.2(3) . .
C17 C18 C19 C20 0.1(3) . .
C18 C19 C20 C21 0.2(3) . .
C19 C20 C21 C16 -0.5(3) . .
C19 C20 C21 C12 177.01(16) . .
C17 C16 C21 C20 0.4(2) . .
C15 C16 C21 C20 178.19(15) . .
C17 C16 C21 C12 -177.43(15) . .
C15 C16 C21 C12 0.4(2) . .
C11 C12 C21 C20 126.86(18) . .
C13 C12 C21 C20 -121.61(18) . .
C11 C12 C21 C16 -55.48(18) . .
C13 C12 C21 C16 56.05(17) . .
C13 C14 C22 C23 -0.2(2) . .
C15 C14 C22 C23 178.12(15) . .
C14 C22 C23 C24 0.6(3) . .
C22 C23 C24 C25 0.0(3) . .
C14 C13 C25 C24 1.6(2) . .
C12 C13 C25 C24 -177.25(15) . .
C23 C24 C25 C13 -1.1(3) . .
C9 C8 C26 C27 -127.56(18) . .
C7 C8 C26 C27 54.87(18) . .
C9 C8 C26 C35 120.80(18) . .
C7 C8 C26 C35 -56.77(18) . .
C35 C26 C27 C39 -122.69(19) . .
C8 C26 C27 C39 125.91(18) . .
C35 C26 C27 C28 56.05(18) . .
C8 C26 C27 C28 -55.35(18) . .
C39 C27 C28 C36 -0.2(3) . .
C26 C27 C28 C36 -179.04(16) . .
C39 C27 C28 C29 178.65(16) . .
C26 C27 C28 C29 -0.2(2) . .
C36 C28 C29 C30 122.85(19) . .
C27 C28 C29 C30 -55.93(18) . .
C36 C28 C29 C7 -125.47(18) . .
C27 C28 C29 C7 55.76(18) . .
C8 C7 C29 C28 -56.27(18) . .
C6 C7 C29 C28 125.91(17) . .
C8 C7 C29 C30 55.30(18) . .
C6 C7 C29 C30 -122.52(18) . .
C28 C29 C30 C31 -122.28(18) . .
C7 C29 C30 C31 126.00(17) . .
C28 C29 C30 C35 56.38(18) . .
C7 C29 C30 C35 -55.33(17) . .
C35 C30 C31 C32 0.4(2) . .
C29 C30 C31 C32 178.98(16) . .
C30 C31 C32 C33 0.3(3) . .
C31 C32 C33 C34 0.0(3) . .
C32 C33 C34 C35 -1.0(3) . .
C33 C34 C35 C30 1.6(3) . .
C33 C34 C35 C26 -177.88(16) . .
C31 C30 C35 C34 -1.4(2) . .
C29 C30 C35 C34 179.87(15) . .
C31 C30 C35 C26 178.21(15) . .
C29 C30 C35 C26 -0.56(19) . .
C27 C26 C35 C34 124.09(18) . .
C8 C26 C35 C34 -123.92(18) . .
C27 C26 C35 C30 -55.44(17) . .
C8 C26 C35 C30 56.54(17) . .
C27 C28 C36 C37 0.6(3) . .
C29 C28 C36 C37 -178.11(17) . .
C28 C36 C37 C38 0.0(3) . .
C36 C37 C38 C39 -0.9(3) . .
C28 C27 C39 C38 -0.7(3) . .
C26 C27 C39 C38 177.95(18) . .
C37 C38 C39 C27 1.3(3) . .
C9 O1 C40 O2 -8.7(2) . .
C9 O1 C40 C41 171.08(14) . .
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 -0.016 0.000 0.000 443 103 ' '
2 0.009 0.500 0.500 443 103 ' '
