#------------------------------------------------------------------------------
#$Date: 2016-05-19 08:07:47 +0200 (jue 19 de may de 2016) $
#$Revision: 183026 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/52/7225279.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_7225279
loop_
_publ_author_name
'Islam, Md. Monarul'
'Akther, Thamina'
'Ikejiri, Yusuke'
'Matsumoto, Taisuke'
'Tanaka, Junji'
'Rahman, Shofiur'
'Georghiou, Paris Elias'
'Hughes, David L.'
'Redshaw, Carl'
'Yamato, Takehiko'
_publ_section_title
;
 Synthesis, structural properties, electrophilic substitution reactions
 and DFT computational studies of calix[3]benzofurans
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA06219A
_journal_year                    2016
_chemical_formula_moiety         'C39 H42 O3'
_chemical_formula_sum            'C39 H42 O3'
_chemical_formula_weight         558.76
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2016-02-29 deposited with the CCDC.
2016-05-16 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.0000
_cell_formula_units_Z            6
_cell_length_a                   19.3942(14)
_cell_length_b                   19.3942(14)
_cell_length_c                   16.5448(6)
_cell_measurement_reflns_used    17710
_cell_measurement_temperature    123
_cell_measurement_theta_max      68.19
_cell_measurement_theta_min      3.75
_cell_volume                     5389.3(6)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20857
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.185
_diffrn_reflns_theta_min         3.750
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.496
_exptl_absorpt_correction_T_max  0.906
_exptl_absorpt_correction_T_min  0.641
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.033
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1800.00
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.36
_refine_diff_density_min         -0.33
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     127
_refine_ls_number_reflns         2193
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0647
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0301P)²+21.7109P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1425
_refine_ls_wR_factor_ref         0.1455
_reflns_number_gt                1984
_reflns_number_total             2193
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c6ra06219a2.cif
_cod_data_source_block           yt1412d
_cod_original_cell_volume        5389.4(6)
_cod_database_code               7225279
_platon_squeeze_void_probe_radius 1.20
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -Y,+X-Y,+Z
3 -X+Y,-X,+Z
4 -X,-Y,-Z
5 +Y,-X+Y,-Z
6 +X-Y,+X,-Z
7 2/3+X,1/3+Y,1/3+Z
8 2/3-Y,1/3+X-Y,1/3+Z
9 2/3-X+Y,1/3-X,1/3+Z
10 2/3-X,1/3-Y,1/3-Z
11 2/3+Y,1/3-X+Y,1/3-Z
12 2/3+X-Y,1/3+X,1/3-Z
13 1/3+X,2/3+Y,2/3+Z
14 1/3-Y,2/3+X-Y,2/3+Z
15 1/3-X+Y,2/3-X,2/3+Z
16 1/3-X,2/3-Y,2/3-Z
17 1/3+Y,2/3-X+Y,2/3-Z
18 1/3+X-Y,2/3+X,2/3-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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
O1 O 0.55367(9) 0.28223(9) 0.04810(9) 0.0227(4) Uani 1 18 d .
C1 C 0.54317(14) 0.15214(13) 0.03476(14) 0.0240(5) Uani 1 18 d .
C2 C 0.51529(13) 0.20359(13) 0.07341(14) 0.0229(5) Uani 1 18 d .
C3 C 0.46190(14) 0.19047(14) 0.13144(14) 0.0267(5) Uani 1 18 d .
C4 C 0.46405(13) 0.26469(14) 0.14608(14) 0.0249(5) Uani 1 18 d .
C5 C 0.42503(14) 0.29077(14) 0.19790(14) 0.0287(5) Uani 1 18 d .
C6 C 0.44354(13) 0.36990(15) 0.19578(14) 0.0278(5) Uani 1 18 d .
C7 C 0.50133(13) 0.42147(14) 0.14011(14) 0.0252(5) Uani 1 18 d .
C8 C 0.54217(13) 0.39806(14) 0.08819(13) 0.0226(5) Uani 1 18 d .
C9 C 0.52147(13) 0.31880(14) 0.09329(13) 0.0219(5) Uani 1 18 d .
C10 C 0.40283(15) 0.40194(16) 0.25090(16) 0.0365(6) Uani 1 18 d .
C11 C 0.3664(2) 0.3488(2) 0.32556(19) 0.0570(9) Uani 1 18 d .
C12 C 0.3349(2) 0.4019(2) 0.2049(2) 0.0620(10) Uani 1 18 d .
C13 C 0.4610(2) 0.4858(2) 0.2787(3) 0.0906(17) Uani 1 18 d .
H1A H 0.56862 0.1756 -0.01772 0.0288 Uiso 1 18 calc R
H1B H 0.49685 0.09873 0.02421 0.0288 Uiso 1 18 calc R
H3 H 0.42877 0.14131 0.158 0.0320 Uiso 1 18 calc R
H5 H 0.38594 0.25459 0.23453 0.0344 Uiso 1 18 calc R
H7 H 0.51303 0.47521 0.13793 0.0302 Uiso 1 18 calc R
H11A H 0.32861 0.29435 0.30826 0.0684 Uiso 1 18 calc R
H11B H 0.40876 0.34876 0.35779 0.0684 Uiso 1 18 calc R
H11C H 0.33853 0.36941 0.35828 0.0684 Uiso 1 18 calc R
H12A H 0.29723 0.34765 0.18694 0.0744 Uiso 1 18 calc R
H12B H 0.30751 0.42096 0.24042 0.0744 Uiso 1 18 calc R
H12C H 0.35619 0.43701 0.15785 0.0744 Uiso 1 18 calc R
H13A H 0.50479 0.48586 0.3083 0.1087 Uiso 1 18 calc R
H13B H 0.48225 0.52087 0.23156 0.1087 Uiso 1 18 calc R
H13C H 0.43356 0.50483 0.31414 0.1087 Uiso 1 18 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 0.0181 0.0091
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(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_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C2 O1 C9 105.70(17) yes . .
C2 C1 C8 111.20(19) yes . 2_655
O1 C2 C1 115.51(19) yes . .
O1 C2 C3 111.4(2) yes . .
C1 C2 C3 133.0(2) yes . .
C2 C3 C4 107.3(2) yes . .
C3 C4 C5 135.7(2) yes . .
C3 C4 C9 105.1(2) yes . .
C5 C4 C9 119.1(2) yes . .
C4 C5 C6 119.8(2) yes . .
C5 C6 C7 118.3(3) yes . .
C5 C6 C10 122.2(2) yes . .
C7 C6 C10 119.4(3) yes . .
C6 C7 C8 123.6(3) yes . .
C1 C8 C7 121.9(2) yes 3_665 .
C1 C8 C9 122.5(2) yes 3_665 .
C7 C8 C9 115.41(19) yes . .
O1 C9 C4 110.5(2) yes . .
O1 C9 C8 125.80(19) yes . .
C4 C9 C8 123.7(3) yes . .
C6 C10 C11 111.4(3) yes . .
C6 C10 C12 109.0(2) yes . .
C6 C10 C13 111.0(2) yes . .
C11 C10 C12 107.1(3) yes . .
C11 C10 C13 108.8(3) yes . .
C12 C10 C13 109.4(3) yes . .
C2 C1 H1A 109.384 no . .
C2 C1 H1B 109.383 no . .
C8 C1 H1A 109.397 no 2_655 .
C8 C1 H1B 109.391 no 2_655 .
H1A C1 H1B 108.020 no . .
C2 C3 H3 126.353 no . .
C4 C3 H3 126.345 no . .
C4 C5 H5 120.098 no . .
C6 C5 H5 120.099 no . .
C6 C7 H7 118.204 no . .
C8 C7 H7 118.195 no . .
C10 C11 H11A 109.479 no . .
C10 C11 H11B 109.480 no . .
C10 C11 H11C 109.454 no . .
H11A C11 H11B 109.486 no . .
H11A C11 H11C 109.462 no . .
H11B C11 H11C 109.466 no . .
C10 C12 H12A 109.481 no . .
C10 C12 H12B 109.463 no . .
C10 C12 H12C 109.470 no . .
H12A C12 H12B 109.472 no . .
H12A C12 H12C 109.478 no . .
H12B C12 H12C 109.464 no . .
C10 C13 H13A 109.475 no . .
C10 C13 H13B 109.461 no . .
C10 C13 H13C 109.466 no . .
H13A C13 H13B 109.469 no . .
H13A C13 H13C 109.482 no . .
H13B C13 H13C 109.475 no . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
O1 C2 1.386(3) yes .
O1 C9 1.377(4) yes .
C1 C2 1.495(4) yes .
C1 C8 1.511(3) yes 2_655
C2 C3 1.340(4) yes .
C3 C4 1.440(4) yes .
C4 C5 1.395(4) yes .
C4 C9 1.391(3) yes .
C5 C6 1.391(4) yes .
C6 C7 1.408(3) yes .
C6 C10 1.527(4) yes .
C7 C8 1.390(4) yes .
C8 C9 1.384(4) yes .
C10 C11 1.536(4) yes .
C10 C12 1.521(6) yes .
C10 C13 1.514(4) yes .
C1 H1A 0.990 no .
C1 H1B 0.990 no .
C3 H3 0.950 no .
C5 H5 0.950 no .
C7 H7 0.950 no .
C11 H11A 0.980 no .
C11 H11B 0.980 no .
C11 H11C 0.980 no .
C12 H12A 0.980 no .
C12 H12B 0.980 no .
C12 H12C 0.980 no .
C13 H13A 0.980 no .
C13 H13B 0.980 no .
C13 H13C 0.980 no .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_2
O1 O1 3.292(2) no 2_655
O1 O1 3.292(2) no 3_665
O1 C1 3.006(3) no 3_665
O1 C2 3.487(3) no 3_665
O1 C5 3.579(3) no .
O1 C8 3.317(3) no 2_655
O1 C9 3.588(3) no 2_655
C1 C9 3.595(4) no .
C2 C7 3.380(4) no 2_655
C2 C8 3.548(4) no .
C2 C9 3.243(3) no 2_655
C3 C8 3.588(4) no .
C3 C8 3.337(4) no 2_655
C4 C7 2.753(4) no .
C5 C8 2.839(3) no .
C5 C11 2.881(5) no .
C5 C12 3.388(6) no .
C6 C9 2.764(4) no .
C7 C12 3.238(5) no .
C7 C13 2.898(5) no .
O1 H1A 2.4792 no .
O1 H1A 2.7625 no 3_665
O1 H1B 3.1803 no .
O1 H3 3.1659 no .
C1 H3 2.9425 no .
C1 H7 2.6770 no 2_655
C2 H7 3.4788 no 2_655
C3 H1A 3.3248 no .
C3 H1B 2.8246 no .
C3 H5 2.9082 no .
C5 H3 3.0089 no .
C5 H7 3.2539 no .
C5 H11A 2.6392 no .
C5 H11B 2.9525 no .
C5 H12A 3.1824 no .
C6 H11A 2.7042 no .
C6 H11B 2.7443 no .
C6 H11C 3.3700 no .
C6 H12A 2.6523 no .
C6 H12B 3.3315 no .
C6 H12C 2.6763 no .
C6 H13A 2.6950 no .
C6 H13B 2.6998 no .
C6 H13C 3.3506 no .
C7 H1A 3.2650 no 3_665
C7 H1B 2.6268 no 3_665
C7 H5 3.2681 no .
C7 H12A 3.5569 no .
C7 H12C 2.9915 no .
C7 H13A 3.0370 no .
C7 H13B 2.6184 no .
C8 H3 3.5262 no 3_665
C9 H1A 2.6963 no 3_665
C9 H1B 3.3084 no 3_665
C9 H3 3.1685 no .
C9 H5 3.2630 no .
C9 H7 3.2048 no .
C10 H5 2.7224 no .
C10 H7 2.6540 no .
C11 H5 2.5383 no .
C11 H12A 2.6513 no .
C11 H12B 2.6163 no .
C11 H12C 3.3171 no .
C11 H13A 2.6865 no .
C11 H13B 3.3325 no .
C11 H13C 2.6359 no .
C12 H5 3.4939 no .
C12 H7 3.2052 no .
C12 H11A 2.6517 no .
C12 H11B 3.3142 no .
C12 H11C 2.6234 no .
C12 H13A 3.3267 no .
C12 H13B 2.6630 no .
C12 H13C 2.6630 no .
C13 H7 2.5865 no .
C13 H11A 3.3290 no .
C13 H11B 2.6661 no .
C13 H11C 2.6661 no .
C13 H12A 3.3255 no .
C13 H12B 2.6645 no .
C13 H12C 2.6645 no .
H1A H7 3.4962 no 2_655
H1B H3 2.9009 no .
H1B H7 2.4226 no 2_655
H3 H5 2.9908 no .
H3 H7 3.3681 no 2_655
H5 H11A 2.0436 no .
H5 H11B 2.6233 no .
H5 H11C 3.4704 no .
H5 H12A 3.1532 no .
H7 H12C 2.7670 no .
H7 H13A 2.8366 no .
H7 H13B 2.0171 no .
H7 H13C 3.4771 no .
H11A H12A 2.4692 no .
H11A H12B 2.9089 no .
H11A H12C 3.5572 no .
H11A H13A 3.5748 no .
H11A H13C 3.5365 no .
H11B H12A 3.5528 no .
H11B H12B 3.5124 no .
H11B H13A 2.5014 no .
H11B H13B 3.5745 no .
H11B H13C 2.9084 no .
H11C H12A 2.9185 no .
H11C H12B 2.4011 no .
H11C H12C 3.5190 no .
H11C H13A 2.9832 no .
H11C H13B 3.5505 no .
H11C H13C 2.4469 no .
H12A H13B 3.5570 no .
H12A H13C 3.5570 no .
H12B H13A 3.5593 no .
H12B H13B 2.9486 no .
H12B H13C 2.4765 no .
H12C H13A 3.5593 no .
H12C H13B 2.4766 no .
H12C H13C 2.9486 no .
O1 H13C 2.7841 no 15_554
C1 H11A 3.4549 no 10_555
C1 H12B 3.4621 no 13_544
C2 H11A 3.4166 no 10_555
C2 H13C 2.9176 no 15_554
C3 H5 3.1176 no 10_555
C3 H11A 3.2312 no 10_555
C3 H11B 3.5210 no 18_545
C3 H12A 3.4538 no 10_555
C3 H13C 3.0081 no 15_554
C4 H11C 3.4150 no 15_554
C4 H13C 2.9112 no 15_554
C5 H3 3.1668 no 10_555
C5 H11C 3.3105 no 15_554
C5 H13A 3.3360 no 18_545
C6 H11C 3.1250 no 15_554
C7 H11C 3.0274 no 15_554
C7 H12A 3.5192 no 12_555
C8 H11C 3.1883 no 15_554
C8 H12B 3.4020 no 15_554
C8 H13C 3.4603 no 15_554
C9 H11C 3.3415 no 15_554
C9 H13C 2.7560 no 15_554
C11 H1B 3.3271 no 10_555
C11 H3 3.5630 no 17_555
C11 H12A 3.4177 no 8_555
C11 H13A 3.3552 no 18_545
C12 H3 3.5619 no 10_555
C12 H7 3.2515 no 11_455
C12 H11C 3.4713 no 15_554
C12 H13B 3.1240 no 11_455
C13 H5 3.3263 no 17_555
C13 H11A 3.3295 no 17_555
H1A H12B 2.9683 no 13_544
H1A H12C 3.2523 no 5_555
H1B C11 3.3271 no 10_555
H1B H11A 2.6942 no 10_555
H1B H11C 3.1062 no 10_555
H1B H12A 3.0955 no 10_555
H1B H12B 3.4401 no 10_555
H1B H12B 3.4931 no 13_544
H1B H12C 3.1839 no 5_555
H3 C5 3.1668 no 10_555
H3 C11 3.5630 no 18_545
H3 C12 3.5619 no 10_555
H3 H5 2.6817 no 10_555
H3 H11A 2.8946 no 10_555
H3 H11B 2.7309 no 18_545
H3 H11C 3.5628 no 18_545
H3 H12A 2.6453 no 10_555
H3 H13C 3.5802 no 15_554
H5 C3 3.1176 no 10_555
H5 C13 3.3263 no 18_545
H5 H3 2.6817 no 10_555
H5 H13A 2.4841 no 18_545
H5 H13C 3.3695 no 18_545
H7 C12 3.2515 no 12_555
H7 H11C 3.4246 no 15_554
H7 H12A 2.6596 no 12_555
H7 H12B 2.9963 no 12_555
H11A C1 3.4549 no 10_555
H11A C2 3.4166 no 10_555
H11A C3 3.2312 no 10_555
H11A C13 3.3295 no 18_545
H11A H1B 2.6942 no 10_555
H11A H3 2.8946 no 10_555
H11A H12A 3.5138 no 8_555
H11A H12C 3.4559 no 8_555
H11A H13A 2.7698 no 18_545
H11A H13B 3.3072 no 18_545
H11A H13C 3.3937 no 18_545
H11B C3 3.5210 no 17_555
H11B H3 2.7309 no 17_555
H11B H12A 3.1087 no 8_555
H11B H13A 3.0426 no 18_545
H11C C4 3.4150 no 8_555
H11C C5 3.3105 no 8_555
H11C C6 3.1250 no 8_555
H11C C7 3.0274 no 8_555
H11C C8 3.1883 no 8_555
H11C C9 3.3415 no 8_555
H11C C12 3.4713 no 8_555
H11C H1B 3.1062 no 10_555
H11C H3 3.5628 no 17_555
H11C H7 3.4246 no 8_555
H11C H12A 3.0831 no 8_555
H11C H12C 3.1058 no 8_555
H12A C3 3.4538 no 10_555
H12A C7 3.5192 no 11_455
H12A C11 3.4177 no 15_554
H12A H1B 3.0955 no 10_555
H12A H3 2.6453 no 10_555
H12A H7 2.6596 no 11_455
H12A H11A 3.5138 no 15_554
H12A H11B 3.1087 no 15_554
H12A H11C 3.0831 no 15_554
H12A H13B 2.7814 no 11_455
H12B C1 3.4621 no 7_455
H12B C8 3.4020 no 8_555
H12B H1A 2.9683 no 7_455
H12B H1B 3.4931 no 7_455
H12B H1B 3.4401 no 10_555
H12B H7 2.9963 no 11_455
H12B H13B 3.0607 no 11_455
H12C H1A 3.2523 no 6_555
H12C H1B 3.1839 no 6_555
H12C H11A 3.4559 no 15_554
H12C H11C 3.1058 no 15_554
H12C H13B 3.0041 no 11_455
H13A C5 3.3360 no 17_555
H13A C11 3.3552 no 17_555
H13A H5 2.4841 no 17_555
H13A H11A 2.7698 no 17_555
H13A H11B 3.0426 no 17_555
H13B C12 3.1240 no 12_555
H13B H11A 3.3072 no 17_555
H13B H12A 2.7814 no 12_555
H13B H12B 3.0607 no 12_555
H13B H12C 3.0041 no 12_555
H13C O1 2.7841 no 8_555
H13C C2 2.9176 no 8_555
H13C C3 3.0081 no 8_555
H13C C4 2.9112 no 8_555
H13C C8 3.4603 no 8_555
H13C C9 2.7560 no 8_555
H13C H3 3.5802 no 8_555
H13C H5 3.3695 no 17_555
H13C H11A 3.3937 no 17_555
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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C2 O1 C9 C4 0.0(2) no . . .
C2 O1 C9 C8 -179.97(19) no . . .
C9 O1 C2 C1 -177.50(17) no . . .
C9 O1 C2 C3 -0.2(2) no . . .
C2 C1 C8 C7 95.6(2) no . 2_655 2_655
C2 C1 C8 C9 -79.4(2) no . 2_655 2_655
C8 C1 C2 O1 98.0(2) no 2_655 . .
C8 C1 C2 C3 -78.6(3) no 2_655 . .
O1 C2 C3 C4 0.2(3) no . . .
C1 C2 C3 C4 176.9(2) no . . .
C2 C3 C4 C5 -179.2(2) no . . .
C2 C3 C4 C9 -0.2(3) no . . .
C3 C4 C5 C6 179.3(2) no . . .
C3 C4 C9 O1 0.1(3) no . . .
C3 C4 C9 C8 -179.90(19) no . . .
C5 C4 C9 O1 179.3(2) no . . .
C5 C4 C9 C8 -0.7(3) no . . .
C9 C4 C5 C6 0.4(3) no . . .
C4 C5 C6 C7 0.6(3) no . . .
C4 C5 C6 C10 179.93(19) no . . .
C5 C6 C7 C8 -1.4(3) no . . .
C5 C6 C10 C11 21.3(3) no . . .
C5 C6 C10 C12 -96.7(3) no . . .
C5 C6 C10 C13 142.7(2) no . . .
C7 C6 C10 C11 -159.35(19) no . . .
C7 C6 C10 C12 82.7(2) no . . .
C7 C6 C10 C13 -37.9(3) no . . .
C10 C6 C7 C8 179.2(2) no . . .
C6 C7 C8 C1 -174.3(2) no . . 3_665
C6 C7 C8 C9 1.1(3) no . . .
C1 C8 C9 O1 -4.6(4) no 3_665 . .
C1 C8 C9 C4 175.3(2) no 3_665 . .
C7 C8 C9 O1 180.0(2) no . . .
C7 C8 C9 C4 -0.0(3) no . . .
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 0.000 0.000 0.000 203 63 ' '
2 0.333 0.667 0.167 136 63 ' '
3 0.667 0.333 0.333 204 63 ' '
4 0.000 0.000 0.500 135 63 ' '
5 0.333 0.667 0.667 204 63 ' '
6 0.667 0.333 0.833 136 63 ' '
