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#$Date: 2023-04-06 11:36:08 +0300 (Thu, 06 Apr 2023) $
#$Revision: 282473 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/70/8107057.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_8107057
loop_
_publ_author_name
'Elaieb, Fethi'
'Sémeril, David'
'Matt, Dominique'
'Hedhli, Ahmed'
_publ_section_title
;
 Crystal structure of
 5,17-bis-cyano-25,26,27,28-tetrapropyloxy-calix[4]arene, C42H46N2O4
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              943
_journal_page_last               945
_journal_paper_doi               10.1515/ncrs-2016-0015
_journal_volume                  231
_journal_year                    2016
_chemical_formula_moiety         'C42 H46 N2 O4'
_chemical_formula_sum            'C42 H46 N2 O4'
_chemical_formula_weight         642.81
_space_group_crystal_system      orthorhombic
_space_group_IT_number           54
_space_group_name_Hall           '-P 2a 2ac'
_space_group_name_H-M_alt        'P c c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.9100(5)
_cell_length_b                   17.2508(6)
_cell_length_c                   16.0857(6)
_cell_measurement_reflns_used    9725
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.80
_cell_measurement_theta_min      2.21
_cell_volume                     4137.4(3)
_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-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_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  0.0304
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            35713
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.039
_diffrn_reflns_theta_min         2.205
_diffrn_source                   'fine focus sealed tube'
_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6785
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.032
_exptl_crystal_description       prism
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.450
_exptl_crystal_size_min          0.400
_platon_squeeze_details
;
 The residual electron density was assigned to half a molecule of the
 dichloromethane solvent [179/8 = 22 e per asymmetric unit; half a
 molecule of CH2Cl2 would give 21e].
;
_refine_diff_density_max         0.577
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         5504
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0934
_refine_ls_R_factor_gt           0.0710
_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)+(0.1336P)²+0.8417P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2152
_refine_ls_wR_factor_ref         0.2308
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3893
_reflns_number_total             5504
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2016-0015_suppl.cif
_cod_data_source_block           dmfe160126
_cod_database_code               8107057
_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   0.968
_shelx_estimated_absorpt_t_max   0.974
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y, -z+1/2'
'-x, y, -z+1/2'
'-x+1/2, -y, z'
'-x, -y, -z'
'-x-1/2, y, z-1/2'
'x, -y, z-1/2'
'x-1/2, 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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.13609(11) 0.81583(11) 0.43074(11) 0.0398(4) Uani 1 1 d . . . . .
C2 C 0.19732(13) 0.86541(12) 0.46900(13) 0.0496(5) Uani 1 1 d . . . . .
H2 H 0.1864 0.8826 0.5242 0.059 Uiso 1 1 calc R U . . .
C3 C 0.27366(13) 0.88986(13) 0.42795(15) 0.0542(5) Uani 1 1 d . . . . .
H3 H 0.3159 0.9220 0.4556 0.065 Uiso 1 1 calc R U . . .
C4 C 0.28852(12) 0.86742(12) 0.34604(14) 0.0488(5) Uani 1 1 d . . . . .
H4 H 0.3402 0.8856 0.3175 0.059 Uiso 1 1 calc R U . . .
C5 C 0.22802(11) 0.81817(11) 0.30498(12) 0.0399(4) Uani 1 1 d . . . . .
C6 C 0.15468(11) 0.79039(10) 0.35039(11) 0.0371(4) Uani 1 1 d . . . . .
C7 C 0.23495(11) 0.80088(12) 0.21339(12) 0.0425(4) Uani 1 1 d . . . . .
H7A H 0.2298 0.7443 0.2041 0.051 Uiso 1 1 calc R U . . .
H7B H 0.2941 0.8181 0.1923 0.051 Uiso 1 1 calc R U . . .
C8 C -0.16047(10) 0.84285(10) 0.33337(10) 0.0358(4) Uani 1 1 d . . . . .
C9 C -0.14853(11) 0.92183(10) 0.32185(11) 0.0379(4) Uani 1 1 d . . . . .
H9 H -0.1886 0.9497 0.2871 0.046 Uiso 1 1 calc R U . . .
C10 C -0.07803(11) 0.96065(10) 0.36095(11) 0.0372(4) Uani 1 1 d . . . . .
C11 C -0.01741(11) 0.91992(10) 0.40990(11) 0.0377(4) Uani 1 1 d . . . . .
H11 H 0.0312 0.9466 0.4352 0.045 Uiso 1 1 calc R U . . .
C12 C -0.02712(11) 0.84092(10) 0.42214(10) 0.0361(4) Uani 1 1 d . . . . .
C13 C -0.10032(11) 0.80318(10) 0.38558(10) 0.0348(4) Uani 1 1 d . . . . .
C14 C 0.04579(12) 0.79722(11) 0.46952(11) 0.0418(4) Uani 1 1 d . . . . .
H14A H 0.0455 0.8130 0.5287 0.050 Uiso 1 1 calc R U . . .
H14B H 0.0344 0.7407 0.4667 0.050 Uiso 1 1 calc R U . . .
C15 C 0.0989(4) 0.6618(3) 0.3350(3) 0.0738(11) Uani 0.7 1 d . . P A 1
H15A H 0.1213 0.6590 0.3928 0.089 Uiso 0.7 1 calc R U P A 1
H15B H 0.0370 0.6411 0.3350 0.089 Uiso 0.7 1 calc R U P A 1
C16 C 0.1531(4) 0.6125(3) 0.2848(4) 0.0957(14) Uani 0.7 1 d . . P A 1
H16A H 0.2171 0.6244 0.2948 0.115 Uiso 0.7 1 calc R U P A 1
H16B H 0.1402 0.6227 0.2254 0.115 Uiso 0.7 1 calc R U P A 1
C17 C 0.1354(6) 0.5260(3) 0.3039(5) 0.132(3) Uani 0.7 1 d . . P A 1
H17A H 0.1410 0.5170 0.3638 0.198 Uiso 0.7 1 calc R U P A 1
H17B H 0.1793 0.4940 0.2742 0.198 Uiso 0.7 1 calc R U P A 1
H17C H 0.0748 0.5121 0.2857 0.198 Uiso 0.7 1 calc R U P A 1
C15B C 0.1260(10) 0.6666(7) 0.3046(8) 0.0738(11) Uani 0.3 1 d . . P A 2
H15C H 0.1917 0.6661 0.3132 0.089 Uiso 0.3 1 calc R U P A 2
H15D H 0.1139 0.6472 0.2478 0.089 Uiso 0.3 1 calc R U P A 2
C16B C 0.0817(9) 0.6118(6) 0.3681(9) 0.0957(14) Uani 0.3 1 d . . P A 2
H16C H 0.1060 0.6242 0.4239 0.115 Uiso 0.3 1 calc R U P A 2
H16D H 0.0167 0.6232 0.3693 0.115 Uiso 0.3 1 calc R U P A 2
C17B C 0.0933(15) 0.5275(8) 0.3537(14) 0.132(3) Uani 0.3 1 d . . P A 2
H17D H 0.1568 0.5161 0.3436 0.198 Uiso 0.3 1 calc R U P A 2
H17E H 0.0579 0.5117 0.3052 0.198 Uiso 0.3 1 calc R U P A 2
H17F H 0.0728 0.4988 0.4028 0.198 Uiso 0.3 1 calc R U P A 2
C18 C -0.1640(2) 0.70562(14) 0.46915(18) 0.0706(8) Uani 1 1 d . . . . .
H18A H -0.2237 0.7306 0.4650 0.085 Uiso 1 1 calc R U . . .
H18B H -0.1341 0.7252 0.5199 0.085 Uiso 1 1 calc R U . . .
C19 C -0.1749(3) 0.62031(18) 0.4749(3) 0.1046(13) Uani 1 1 d . . . . .
H19A H -0.2081 0.6093 0.5269 0.126 Uiso 0.7 1 calc R U P B 1
H19B H -0.2141 0.6041 0.4284 0.126 Uiso 0.7 1 calc R U P B 1
H19C H -0.1176 0.6010 0.4980 0.126 Uiso 0.3 1 calc R U P C 2
H19D H -0.2204 0.6121 0.5189 0.126 Uiso 0.3 1 calc R U P C 2
C20 C -0.0958(4) 0.5697(3) 0.4738(4) 0.1092(17) Uani 0.7 1 d . . P D 1
H20A H -0.0587 0.5821 0.4253 0.164 Uiso 0.7 1 calc R U P D 1
H20B H -0.1150 0.5155 0.4707 0.164 Uiso 0.7 1 calc R U P D 1
H20C H -0.0608 0.5778 0.5246 0.164 Uiso 0.7 1 calc R U P D 1
C20B C -0.1957(11) 0.5718(8) 0.4163(10) 0.1092(17) Uani 0.3 1 d . . P D 2
H20D H -0.2517 0.5883 0.3896 0.164 Uiso 0.3 1 calc R U P D 2
H20E H -0.2037 0.5199 0.4401 0.164 Uiso 0.3 1 calc R U P D 2
H20F H -0.1476 0.5705 0.3748 0.164 Uiso 0.3 1 calc R U P D 2
C21 C -0.06541(12) 1.04223(11) 0.34768(11) 0.0422(4) Uani 1 1 d . . . . .
O1 O 0.09512(8) 0.74173(8) 0.31115(9) 0.0442(3) Uani 1 1 d . . . . .
O2 O -0.11140(8) 0.72482(7) 0.39753(8) 0.0419(3) Uani 1 1 d . . . . .
N1 N -0.05521(13) 1.10738(11) 0.33756(12) 0.0550(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'
O O 0.0106 0.0060 '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'
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
C6 C1 C2 118.21(18) . .
C6 C1 C14 119.41(16) . .
C2 C1 C14 121.94(18) . .
C3 C2 C1 121.0(2) . .
C3 C2 H2 119.5 . .
C1 C2 H2 119.5 . .
C2 C3 C4 119.92(18) . .
C2 C3 H3 120.0 . .
C4 C3 H3 120.0 . .
C3 C4 C5 120.77(18) . .
C3 C4 H4 119.6 . .
C5 C4 H4 119.6 . .
C6 C5 C4 117.62(18) . .
C6 C5 C7 119.74(16) . .
C4 C5 C7 122.39(17) . .
O1 C6 C1 119.33(16) . .
O1 C6 C5 118.29(16) . .
C1 C6 C5 122.13(16) . .
C5 C7 C8 109.80(14) . 3
C5 C7 H7A 109.7 . .
C8 C7 H7A 109.7 3 .
C5 C7 H7B 109.7 . .
C8 C7 H7B 109.7 3 .
H7A C7 H7B 108.2 . .
C9 C8 C13 118.42(15) . .
C9 C8 C7 119.63(15) . 3
C13 C8 C7 121.89(16) . 3
C8 C9 C10 120.53(16) . .
C8 C9 H9 119.7 . .
C10 C9 H9 119.7 . .
C11 C10 C9 120.17(16) . .
C11 C10 C21 119.64(16) . .
C9 C10 C21 120.13(16) . .
C12 C11 C10 120.68(16) . .
C12 C11 H11 119.7 . .
C10 C11 H11 119.7 . .
C11 C12 C13 118.64(15) . .
C11 C12 C14 118.85(15) . .
C13 C12 C14 122.35(16) . .
O2 C13 C12 119.47(15) . .
O2 C13 C8 119.01(15) . .
C12 C13 C8 121.44(16) . .
C1 C14 C12 108.78(14) . .
C1 C14 H14A 109.9 . .
C12 C14 H14A 109.9 . .
C1 C14 H14B 109.9 . .
C12 C14 H14B 109.9 . .
H14A C14 H14B 108.3 . .
C16 C15 O1 116.4(4) . .
C16 C15 H15A 108.2 . .
O1 C15 H15A 108.2 . .
C16 C15 H15B 108.2 . .
O1 C15 H15B 108.2 . .
H15A C15 H15B 107.3 . .
C15 C16 C17 111.5(5) . .
C15 C16 H16A 109.3 . .
C17 C16 H16A 109.3 . .
C15 C16 H16B 109.3 . .
C17 C16 H16B 109.3 . .
H16A C16 H16B 108.0 . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
O1 C15B C16B 112.6(9) . .
O1 C15B H15C 109.1 . .
C16B C15B H15C 109.1 . .
O1 C15B H15D 109.1 . .
C16B C15B H15D 109.1 . .
H15C C15B H15D 107.8 . .
C17B C16B C15B 116.6(12) . .
C17B C16B H16C 108.1 . .
C15B C16B H16C 108.1 . .
C17B C16B H16D 108.1 . .
C15B C16B H16D 108.1 . .
H16C C16B H16D 107.3 . .
C16B C17B H17D 109.5 . .
C16B C17B H17E 109.5 . .
H17D C17B H17E 109.5 . .
C16B C17B H17F 109.5 . .
H17D C17B H17F 109.5 . .
H17E C17B H17F 109.5 . .
O2 C18 C19 109.8(2) . .
O2 C18 H18A 109.7 . .
C19 C18 H18A 109.7 . .
O2 C18 H18B 109.7 . .
C19 C18 H18B 109.7 . .
H18A C18 H18B 108.2 . .
C20B C19 C18 128.4(7) . .
C20 C19 C18 120.1(4) . .
C20 C19 H19A 107.3 . .
C18 C19 H19A 107.3 . .
C20 C19 H19B 107.3 . .
C18 C19 H19B 107.3 . .
H19A C19 H19B 106.9 . .
C20B C19 H19C 105.2 . .
C18 C19 H19C 105.2 . .
C20B C19 H19D 105.2 . .
C18 C19 H19D 105.2 . .
H19C C19 H19D 105.9 . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C19 C20B H20D 109.5 . .
C19 C20B H20E 109.5 . .
H20D C20B H20E 109.5 . .
C19 C20B H20F 109.5 . .
H20D C20B H20F 109.5 . .
H20E C20B H20F 109.5 . .
N1 C21 C10 179.6(2) . .
C6 O1 C15B 113.1(7) . .
C6 O1 C15 116.1(3) . .
C13 O2 C18 113.91(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C6 1.393(3) .
C1 C2 1.394(3) .
C1 C14 1.518(3) .
C2 C3 1.382(3) .
C2 H2 0.9500 .
C3 C4 1.391(3) .
C3 H3 0.9500 .
C4 C5 1.404(3) .
C4 H4 0.9500 .
C5 C6 1.400(2) .
C5 C7 1.507(3) .
C6 O1 1.375(2) .
C7 C8 1.524(2) 3
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C9 1.387(3) .
C8 C13 1.406(2) .
C8 C7 1.524(2) 3
C9 C10 1.396(2) .
C9 H9 0.9500 .
C10 C11 1.390(2) .
C10 C21 1.436(3) .
C11 C12 1.385(3) .
C11 H11 0.9500 .
C12 C13 1.400(2) .
C12 C14 1.527(2) .
C13 O2 1.375(2) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.425(7) .
C15 O1 1.432(5) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 C17 1.547(7) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C15B O1 1.380(14) .
C15B C16B 1.540(15) .
C15B H15C 0.9900 .
C15B H15D 0.9900 .
C16B C17B 1.484(16) .
C16B H16C 0.9900 .
C16B H16D 0.9900 .
C17B H17D 0.9800 .
C17B H17E 0.9800 .
C17B H17F 0.9800 .
C18 O2 1.433(3) .
C18 C19 1.484(4) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 C20B 1.299(16) .
C19 C20 1.468(7) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C19 H19C 0.9900 .
C19 H19D 0.9900 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C20B H20D 0.9800 .
C20B H20E 0.9800 .
C20B H20F 0.9800 .
C21 N1 1.146(3) .
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C6 C1 C2 C3 1.1(3) . . . .
C14 C1 C2 C3 -171.23(17) . . . .
C1 C2 C3 C4 2.5(3) . . . .
C2 C3 C4 C5 -1.9(3) . . . .
C3 C4 C5 C6 -2.4(3) . . . .
C3 C4 C5 C7 171.80(18) . . . .
C2 C1 C6 O1 -179.71(16) . . . .
C14 C1 C6 O1 -7.1(2) . . . .
C2 C1 C6 C5 -5.6(2) . . . .
C14 C1 C6 C5 166.91(15) . . . .
C4 C5 C6 O1 -179.63(16) . . . .
C7 C5 C6 O1 6.0(2) . . . .
C4 C5 C6 C1 6.2(2) . . . .
C7 C5 C6 C1 -168.12(16) . . . .
C6 C5 C7 C8 67.2(2) . . . 3
C4 C5 C7 C8 -106.92(19) . . . 3
C13 C8 C9 C10 0.4(2) . . . .
C7 C8 C9 C10 -176.87(15) 3 . . .
C8 C9 C10 C11 2.0(3) . . . .
C8 C9 C10 C21 179.08(16) . . . .
C9 C10 C11 C12 -1.5(2) . . . .
C21 C10 C11 C12 -178.62(16) . . . .
C10 C11 C12 C13 -1.3(2) . . . .
C10 C11 C12 C14 174.30(16) . . . .
C11 C12 C13 O2 -179.56(14) . . . .
C14 C12 C13 O2 5.0(2) . . . .
C11 C12 C13 C8 3.7(2) . . . .
C14 C12 C13 C8 -171.75(15) . . . .
C9 C8 C13 O2 -179.99(14) . . . .
C7 C8 C13 O2 -2.8(2) 3 . . .
C9 C8 C13 C12 -3.2(2) . . . .
C7 C8 C13 C12 173.96(15) 3 . . .
C6 C1 C14 C12 -66.9(2) . . . .
C2 C1 C14 C12 105.41(19) . . . .
C11 C12 C14 C1 -51.6(2) . . . .
C13 C12 C14 C1 123.78(18) . . . .
O1 C15 C16 C17 -167.2(5) . . . .
O1 C15B C16B C17B 165.8(14) . . . .
O2 C18 C19 C20B -45.8(10) . . . .
O2 C18 C19 C20 53.6(5) . . . .
C1 C6 O1 C15B -107.4(5) . . . .
C5 C6 O1 C15B 78.3(5) . . . .
C1 C6 O1 C15 -78.8(3) . . . .
C5 C6 O1 C15 107.0(3) . . . .
C16B C15B O1 C6 103.3(11) . . . .
C16B C15B O1 C15 1.0(10) . . . .
C16 C15 O1 C6 -94.5(5) . . . .
C16 C15 O1 C15B -4.7(16) . . . .
C12 C13 O2 C18 89.8(2) . . . .
C8 C13 O2 C18 -93.4(2) . . . .
C19 C18 O2 C13 177.9(3) . . . .
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 0.000 0.327 0.250 154.9 44.7
2 0.000 0.673 0.750 154.9 44.7
3 0.500 0.673 0.250 154.8 44.7
4 0.500 0.327 0.750 154.8 44.7
