#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:39:52 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180310 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/24/7152473.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_7152473
loop_
_publ_author_name
'Mercer, Darren J.'
'Yacoub, Joe'
'Zhu, Kelong'
'Loeb, Stephanie K.'
'Loeb, Stephen J.'
_publ_section_title
;
 [2]Pseudorotaxanes, [2]rotaxanes and metal-organic rotaxane frameworks
 containing tetra-substituted dibenzo[24]crown-8 wheels.
;
_journal_issue                   30
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              6094
_journal_page_last               6104
_journal_paper_doi               10.1039/c2ob25200g
_journal_volume                  10
_journal_year                    2012
_chemical_formula_sum            'C82 H94 B2 F8 N8 O24'
_chemical_formula_weight         1749.27
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 123.038(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   37.627(6)
_cell_length_b                   12.680(2)
_cell_length_c                   20.775(3)
_cell_measurement_reflns_used    465
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      1.29
_cell_volume                     8309(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL XPREP'
_computing_molecular_graphics    'Bruker SHELXTL XP'
_computing_publication_material  'Bruker SHELXTL XCIF'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-I CCD'
_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  0.0622
_diffrn_reflns_av_sigmaI/netI    0.0579
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            43181
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.29
_exptl_absorpt_coefficient_mu    0.114
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6293
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3664
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         0.879
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.259
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         8470
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      1.296
_refine_ls_R_factor_all          0.1669
_refine_ls_R_factor_gt           0.1216
_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)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3558
_refine_ls_wR_factor_ref         0.3818
_reflns_number_gt                4758
_reflns_number_total             8470
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ob25200g.txt
_cod_data_source_block           dm75a
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7152473
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.16799(11) 1.3039(3) 0.1414(2) 0.0588(9) Uani 1 1 d .
O2 O 0.13569(10) 1.1417(3) 0.2081(2) 0.0659(10) Uani 1 1 d .
O3 O 0.23125(10) 0.8453(2) 0.15013(18) 0.0478(8) Uani 1 1 d .
O4 O 0.23187(15) 0.6156(3) 0.1358(2) 0.0789(12) Uani 1 1 d .
O5 O 0.28284(13) 0.9879(3) -0.0088(2) 0.0661(10) Uani 1 1 d .
O6 O 0.24898(10) 0.9984(2) 0.08840(18) 0.0492(8) Uani 1 1 d .
N1 N 0.19388(11) 0.2073(3) 0.4563(2) 0.0401(8) Uani 1 1 d .
C1 C 0.06721(18) 0.1035(5) 0.4719(4) 0.0800(18) Uani 1 1 d .
H1A H 0.0778 0.1646 0.5034 0.096 Uiso 1 1 calc R
C2 C 0.03100(18) 0.0472(6) 0.4600(3) 0.0785(18) Uani 1 1 d .
H2A H 0.0169 0.0753 0.4827 0.094 Uiso 1 1 calc R
C3 C 0.0160(2) -0.0387(5) 0.4206(5) 0.085(2) Uani 1 1 d .
C4 C 0.0323(3) -0.0707(7) 0.3836(7) 0.140(4) Uani 1 1 d .
H4A H 0.0187 -0.1267 0.3479 0.168 Uiso 1 1 calc R
C5 C 0.0699(3) -0.0263(6) 0.3936(6) 0.115(3) Uani 1 1 d .
H5A H 0.0835 -0.0597 0.3716 0.138 Uiso 1 1 calc R
C6 C 0.08604(14) 0.0636(4) 0.4345(3) 0.0500(11) Uani 1 1 d .
C7 C 0.12419(13) 0.1144(4) 0.4452(3) 0.0472(11) Uani 1 1 d .
C8 C 0.14714(16) 0.0618(4) 0.4205(3) 0.0625(14) Uani 1 1 d .
H8A H 0.1389 -0.0068 0.3989 0.075 Uiso 1 1 calc R
C9 C 0.18192(15) 0.1100(5) 0.4275(3) 0.0610(14) Uani 1 1 d .
H9A H 0.1978 0.0731 0.4116 0.073 Uiso 1 1 calc R
C10 C 0.17209(14) 0.2598(4) 0.4795(2) 0.0460(10) Uani 1 1 d .
H10A H 0.1805 0.3291 0.4996 0.055 Uiso 1 1 calc R
C11 C 0.13746(14) 0.2139(4) 0.4743(3) 0.0496(11) Uani 1 1 d .
H11A H 0.1224 0.2523 0.4913 0.060 Uiso 1 1 calc R
C12 C 0.23115(14) 0.2557(4) 0.4606(3) 0.0489(11) Uani 1 1 d .
H12A H 0.2362 0.2204 0.4238 0.059 Uiso 1 1 calc R
H12B H 0.2256 0.3314 0.4468 0.059 Uiso 1 1 calc R
C13 C 0.21768(14) 1.0186(3) 0.1009(2) 0.0435(10) Uani 1 1 d .
C14 C 0.19462(16) 1.1105(4) 0.0821(3) 0.0518(12) Uani 1 1 d .
H14A H 0.1998 1.1645 0.0565 0.062 Uiso 1 1 calc R
C15 C 0.16457(16) 1.1271(4) 0.0985(3) 0.0526(12) Uani 1 1 d .
C16 C 0.15598(16) 1.0490(4) 0.1341(3) 0.0517(11) Uani 1 1 d .
C17 C 0.17750(14) 0.9528(4) 0.1510(3) 0.0510(11) Uani 1 1 d .
H17A H 0.1708 0.8974 0.1734 0.061 Uiso 1 1 calc R
C18 C 0.20863(13) 0.9373(3) 0.1353(2) 0.0400(9) Uani 1 1 d .
C19 C 0.14280(17) 1.2335(4) 0.0794(3) 0.0626(14) Uani 1 1 d .
H19A H 0.1392 1.2615 0.0317 0.075 Uiso 1 1 calc R
H19B H 0.1144 1.2262 0.0710 0.075 Uiso 1 1 calc R
C20 C 0.15049(15) 1.4006(4) 0.1376(3) 0.0528(12) Uani 1 1 d .
C21 C 0.1724(2) 1.4583(4) 0.2059(3) 0.0637(14) Uani 1 1 d .
H21A H 0.1965 1.4292 0.2506 0.076 Uiso 1 1 calc R
C22 C 0.1583(2) 1.5591(4) 0.2072(4) 0.0668(15) Uani 1 1 d .
H22A H 0.1729 1.5989 0.2534 0.080 Uiso 1 1 calc R
C23 C 0.1245(2) 1.6013(5) 0.1442(5) 0.089(2) Uani 1 1 d .
H23A H 0.1153 1.6704 0.1460 0.107 Uiso 1 1 calc R
C24 C 0.1029(2) 1.5435(6) 0.0764(5) 0.092(2) Uani 1 1 d .
H24A H 0.0790 1.5735 0.0318 0.110 Uiso 1 1 calc R
C25 C 0.11586(18) 1.4424(5) 0.0732(4) 0.0706(15) Uani 1 1 d .
H25A H 0.1009 1.4028 0.0270 0.085 Uiso 1 1 calc R
C26 C 0.12228(15) 1.0568(4) 0.1525(3) 0.0584(13) Uani 1 1 d .
H26A H 0.0944 1.0731 0.1055 0.070 Uiso 1 1 calc R
H26B H 0.1200 0.9897 0.1743 0.070 Uiso 1 1 calc R
C27 C 0.10831(15) 1.1765(4) 0.2276(3) 0.0577(13) Uani 1 1 d .
C28 C 0.07209(15) 1.1223(4) 0.2093(3) 0.0580(13) Uani 1 1 d .
H28A H 0.0645 1.0580 0.1814 0.070 Uiso 1 1 calc R
C29 C 0.04712(17) 1.1653(5) 0.2331(3) 0.0674(15) Uani 1 1 d .
H29A H 0.0217 1.1302 0.2200 0.081 Uiso 1 1 calc R
C30 C 0.05779(18) 1.2549(5) 0.2742(3) 0.0708(16) Uani 1 1 d .
H30A H 0.0403 1.2822 0.2901 0.085 Uiso 1 1 calc R
C31 C 0.09419(19) 1.3064(5) 0.2927(3) 0.0682(15) Uani 1 1 d .
H31A H 0.1023 1.3687 0.3229 0.082 Uiso 1 1 calc R
C32 C 0.11938(17) 1.2689(5) 0.2679(3) 0.0623(14) Uani 1 1 d .
H32A H 0.1438 1.3067 0.2787 0.075 Uiso 1 1 calc R
C33 C 0.22589(16) 0.7684(4) 0.1944(3) 0.0510(11) Uani 1 1 d .
H33A H 0.1958 0.7466 0.1672 0.061 Uiso 1 1 calc R
H33B H 0.2342 0.7985 0.2447 0.061 Uiso 1 1 calc R
C34 C 0.25343(18) 0.6746(4) 0.2058(3) 0.0597(13) Uani 1 1 d .
H34A H 0.2814 0.6983 0.2175 0.072 Uiso 1 1 calc R
H34B H 0.2578 0.6306 0.2489 0.072 Uiso 1 1 calc R
C35 C 0.2448(2) 0.5167(4) 0.1433(3) 0.0777(18) Uani 1 1 d .
H35A H 0.2411 0.4810 0.1818 0.093 Uiso 1 1 calc R
H35B H 0.2754 0.5162 0.1630 0.093 Uiso 1 1 calc R
C36 C 0.27873(16) 1.0442(4) -0.0696(3) 0.0512(11) Uani 1 1 d .
H36A H 0.3073 1.0624 -0.0579 0.061 Uiso 1 1 calc R
H36B H 0.2635 1.1109 -0.0759 0.061 Uiso 1 1 calc R
C37 C 0.29969(18) 1.0491(4) 0.0608(3) 0.0593(13) Uani 1 1 d .
H37A H 0.3165 1.1089 0.0604 0.071 Uiso 1 1 calc R
H37B H 0.3187 1.0045 0.1060 0.071 Uiso 1 1 calc R
C38 C 0.26430(17) 1.0900(4) 0.0665(3) 0.0537(12) Uani 1 1 d .
H38A H 0.2746 1.1461 0.1059 0.064 Uiso 1 1 calc R
H38B H 0.2414 1.1191 0.0166 0.064 Uiso 1 1 calc R
B1 B 0.3435(2) 1.3197(5) 0.1740(4) 0.083(2) Uani 1 1 d DU
F1 F 0.32056(18) 1.3308(4) 0.1020(3) 0.148(2) Uani 1 1 d DU
F2 F 0.3610(2) 1.2190(5) 0.1855(4) 0.170(2) Uani 1 1 d DU
F3 F 0.3739(3) 1.3877(7) 0.2072(4) 0.306(6) Uani 1 1 d DU
F4 F 0.3219(3) 1.3020(6) 0.2078(4) 0.203(3) Uani 1 1 d DU
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'
B B 0.0013 0.0007 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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
C20 O1 C19 116.5(4) . .
C27 O2 C26 118.9(4) . .
C18 O3 C33 115.8(3) . .
C35 O4 C34 114.1(4) . .
C36 O5 C37 113.9(4) . .
C13 O6 C38 115.8(3) . .
C10 N1 C9 119.9(4) . .
C10 N1 C12 121.2(4) . .
C9 N1 C12 119.0(4) . .
C6 C1 C2 116.4(6) . .
C6 C1 H1A 121.8 . .
C2 C1 H1A 121.8 . .
C3 C2 C1 125.0(6) . .
C3 C2 H2A 117.5 . .
C1 C2 H2A 117.5 . .
C4 C3 C2 117.4(6) . .
C3 C4 C5 123.2(8) . .
C3 C4 H4A 118.4 . .
C5 C4 H4A 118.4 . .
C6 C5 C4 119.4(7) . .
C6 C5 H5A 120.3 . .
C4 C5 H5A 120.3 . .
C5 C6 C1 117.7(5) . .
C5 C6 C7 121.8(5) . .
C1 C6 C7 120.2(5) . .
C11 C7 C8 116.9(4) . .
C11 C7 C6 124.0(4) . .
C8 C7 C6 119.0(4) . .
C9 C8 C7 119.6(5) . .
C9 C8 H8A 120.2 . .
C7 C8 H8A 120.2 . .
N1 C9 C8 121.7(4) . .
N1 C9 H9A 119.2 . .
C8 C9 H9A 119.2 . .
N1 C10 C11 120.2(4) . .
N1 C10 H10A 119.9 . .
C11 C10 H10A 119.9 . .
C7 C11 C10 121.7(4) . .
C7 C11 H11A 119.2 . .
C10 C11 H11A 119.2 . .
C12 C12 N1 109.3(4) 7_556 .
C12 C12 H12A 109.8 7_556 .
N1 C12 H12A 109.8 . .
C12 C12 H12B 109.8 7_556 .
N1 C12 H12B 109.8 . .
H12A C12 H12B 108.3 . .
O6 C13 C14 125.6(4) . .
O6 C13 C18 115.8(4) . .
C14 C13 C18 118.6(4) . .
C15 C14 C13 122.6(4) . .
C15 C14 H14A 118.7 . .
C13 C14 H14A 118.7 . .
C14 C15 C16 119.6(4) . .
C14 C15 C19 118.4(4) . .
C16 C15 C19 122.1(4) . .
C15 C16 C17 119.3(4) . .
C15 C16 C26 124.2(4) . .
C17 C16 C26 116.4(4) . .
C18 C17 C16 120.7(4) . .
C18 C17 H17A 119.6 . .
C16 C17 H17A 119.6 . .
O3 C18 C17 124.4(4) . .
O3 C18 C13 116.5(3) . .
C17 C18 C13 119.1(4) . .
O1 C19 C15 108.9(4) . .
O1 C19 H19A 109.9 . .
C15 C19 H19A 109.9 . .
O1 C19 H19B 109.9 . .
C15 C19 H19B 109.9 . .
H19A C19 H19B 108.3 . .
C25 C20 O1 125.0(5) . .
C25 C20 C21 120.6(5) . .
O1 C20 C21 114.2(4) . .
C22 C21 C20 118.8(5) . .
C22 C21 H21A 120.6 . .
C20 C21 H21A 120.6 . .
C23 C22 C21 121.1(6) . .
C23 C22 H22A 119.5 . .
C21 C22 H22A 119.5 . .
C22 C23 C24 119.8(6) . .
C22 C23 H23A 120.1 . .
C24 C23 H23A 120.1 . .
C25 C24 C23 120.6(6) . .
C25 C24 H24A 119.7 . .
C23 C24 H24A 119.7 . .
C20 C25 C24 119.0(6) . .
C20 C25 H25A 120.5 . .
C24 C25 H25A 120.5 . .
O2 C26 C16 105.9(4) . .
O2 C26 H26A 110.6 . .
C16 C26 H26A 110.6 . .
O2 C26 H26B 110.6 . .
C16 C26 H26B 110.6 . .
H26A C26 H26B 108.7 . .
C32 C27 O2 115.5(5) . .
C32 C27 C28 121.4(5) . .
O2 C27 C28 123.1(5) . .
C27 C28 C29 117.6(5) . .
C27 C28 H28A 121.2 . .
C29 C28 H28A 121.2 . .
C30 C29 C28 122.1(5) . .
C30 C29 H29A 119.0 . .
C28 C29 H29A 119.0 . .
C29 C30 C31 119.2(5) . .
C29 C30 H30A 120.4 . .
C31 C30 H30A 120.4 . .
C30 C31 C32 120.9(5) . .
C30 C31 H31A 119.5 . .
C32 C31 H31A 119.5 . .
C27 C32 C31 118.7(5) . .
C27 C32 H32A 120.7 . .
C31 C32 H32A 120.7 . .
O3 C33 C34 108.3(4) . .
O3 C33 H33A 110.0 . .
C34 C33 H33A 110.0 . .
O3 C33 H33B 110.0 . .
C34 C33 H33B 110.0 . .
H33A C33 H33B 108.4 . .
O4 C34 C33 107.0(4) . .
O4 C34 H34A 110.3 . .
C33 C34 H34A 110.3 . .
O4 C34 H34B 110.3 . .
C33 C34 H34B 110.3 . .
H34A C34 H34B 108.6 . .
O4 C35 C36 113.2(5) . 7_565
O4 C35 H35A 108.9 . .
C36 C35 H35A 108.9 7_565 .
O4 C35 H35B 108.9 . .
C36 C35 H35B 108.9 7_565 .
H35A C35 H35B 107.8 . .
O5 C36 C35 112.2(4) . 7_565
O5 C36 H36A 109.2 . .
C35 C36 H36A 109.2 7_565 .
O5 C36 H36B 109.2 . .
C35 C36 H36B 109.2 7_565 .
H36A C36 H36B 107.9 . .
O5 C37 C38 110.0(4) . .
O5 C37 H37A 109.7 . .
C38 C37 H37A 109.7 . .
O5 C37 H37B 109.7 . .
C38 C37 H37B 109.7 . .
H37A C37 H37B 108.2 . .
O6 C38 C37 105.5(4) . .
O6 C38 H38A 110.6 . .
C37 C38 H38A 110.6 . .
O6 C38 H38B 110.6 . .
C37 C38 H38B 110.6 . .
H38A C38 H38B 108.8 . .
F1 B1 F3 113.1(6) . .
F1 B1 F4 114.8(7) . .
F3 B1 F4 116.2(7) . .
F1 B1 F2 105.0(6) . .
F3 B1 F2 108.6(8) . .
F4 B1 F2 97.0(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C20 1.373(6) .
O1 C19 1.422(6) .
O2 C27 1.370(6) .
O2 C26 1.453(6) .
O3 C18 1.376(5) .
O3 C33 1.428(5) .
O4 C35 1.323(7) .
O4 C34 1.430(6) .
O5 C36 1.385(6) .
O5 C37 1.448(6) .
O6 C13 1.362(5) .
O6 C38 1.474(5) .
N1 C10 1.333(5) .
N1 C9 1.338(6) .
N1 C12 1.488(5) .
C1 C6 1.400(8) .
C1 C2 1.435(8) .
C1 H1A 0.9500 .
C2 C3 1.293(9) .
C2 H2A 0.9500 .
C3 C4 1.283(10) .
C4 C5 1.430(10) .
C4 H4A 0.9500 .
C5 C6 1.352(8) .
C5 H5A 0.9500 .
C6 C7 1.475(6) .
C7 C11 1.371(7) .
C7 C8 1.392(7) .
C8 C9 1.378(7) .
C8 H8A 0.9500 .
C9 H9A 0.9500 .
C10 C11 1.377(6) .
C10 H10A 0.9500 .
C11 H11A 0.9500 .
C12 C12 1.477(9) 7_556
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 C14 1.376(6) .
C13 C18 1.398(6) .
C14 C15 1.365(7) .
C14 H14A 0.9500 .
C15 C16 1.375(7) .
C15 C19 1.515(7) .
C16 C17 1.399(7) .
C16 C26 1.513(7) .
C17 C18 1.390(6) .
C17 H17A 0.9500 .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 C25 1.367(8) .
C20 C21 1.398(7) .
C21 C22 1.389(7) .
C21 H21A 0.9500 .
C22 C23 1.343(9) .
C22 H22A 0.9500 .
C23 C24 1.391(10) .
C23 H23A 0.9500 .
C24 C25 1.385(9) .
C24 H24A 0.9500 .
C25 H25A 0.9500 .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 C32 1.366(7) .
C27 C28 1.381(7) .
C28 C29 1.390(7) .
C28 H28A 0.9500 .
C29 C30 1.343(8) .
C29 H29A 0.9500 .
C30 C31 1.370(8) .
C30 H30A 0.9500 .
C31 C32 1.386(7) .
C31 H31A 0.9500 .
C32 H32A 0.9500 .
C33 C34 1.509(7) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 C36 1.499(7) 7_565
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 C35 1.499(7) 7_565
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 C38 1.493(7) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
B1 F1 1.263(7) .
B1 F3 1.292(8) .
B1 F4 1.349(8) .
B1 F2 1.397(8) .
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 0.500 0.000 0.183 968 339 ' '
2 0.000 0.500 0.565 968 339 ' '
