#------------------------------------------------------------------------------
#$Date: 2016-03-25 17:06:09 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180003 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/97/7029748.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_7029748
loop_
_publ_author_name
'Kořenková, Monika'
'Mairychová, Barbora'
'R°užička, Aleš'
'Jambor, Roman'
'Dostál, Libor'
_publ_section_title
;
 Synthesis of heteroboroxines with MB2O3 core (M = Sb, Bi, Sn)-an
 influence of the substitution of parent boronic acids.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7096
_journal_page_last               7108
_journal_paper_doi               10.1039/c3dt53012d
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C28 H32 B2 N4 O3 Sn, 1.5(C6 H6)'
_chemical_formula_sum            'C37 H41 B2 N4 O3 Sn'
_chemical_formula_weight         730.05
_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
_cell_angle_beta                 103.263(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.2243(6)
_cell_length_b                   9.8101(3)
_cell_length_c                   31.3223(4)
_cell_measurement_reflns_used    34412
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1
_cell_volume                     7245.0(3)
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_collection
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_data_reduction        'COLLECT and DENZO'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150(1)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_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  0.0538
_diffrn_reflns_av_sigmaI/netI    0.0419
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            34064
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.73
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.745
_exptl_absorpt_correction_T_max  0.943
_exptl_absorpt_correction_T_min  0.839
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Gaussian integration (Coppens, 1970)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3000
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
;
_refine_diff_density_max         0.417
_refine_diff_density_min         -0.700
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         8224
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0368
_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)+(0.0150P)²+13.6468P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0637
_refine_ls_wR_factor_ref         0.0677
_reflns_number_gt                6884
_reflns_number_total             8224
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt53012d2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;Adding full bibliography for
 ./tmp-cod-update-bibliographies-12899/cifs/7029748.cif.
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7029748
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
Sn1 Sn 0.149618(6) 0.016309(15) 0.108545(5) 0.01894(5) Uani 1 1 d .
O2 O 0.27683(6) -0.09127(16) 0.16716(5) 0.0188(3) Uani 1 1 d .
O3 O 0.17409(6) -0.08647(16) 0.16492(5) 0.0188(3) Uani 1 1 d .
O1 O 0.22890(6) 0.00359(17) 0.09761(5) 0.0246(4) Uani 1 1 d .
N4 N 0.25711(7) -0.45583(18) 0.27747(6) 0.0177(4) Uani 1 1 d .
N2 N 0.04900(8) -0.0470(2) 0.13106(7) 0.0237(4) Uani 1 1 d .
C1 C 0.10186(10) -0.1225(2) 0.06282(8) 0.0212(5) Uani 1 1 d .
N1 N 0.14247(8) 0.1101(2) 0.02710(7) 0.0255(5) Uani 1 1 d .
C13 C 0.14511(10) 0.2249(2) 0.12520(8) 0.0231(5) Uani 1 1 d .
C28 C 0.19715(10) -0.2828(2) 0.23963(8) 0.0244(5) Uani 1 1 d .
H28 H 0.1611 -0.2445 0.2324 0.029 Uiso 1 1 d R
C19 C 0.33375(10) -0.0414(2) 0.11180(8) 0.0205(5) Uani 1 1 d .
C24 C 0.24019(9) -0.2245(2) 0.22281(7) 0.0174(5) Uani 1 1 d .
C20 C 0.33760(10) -0.0053(3) 0.06945(8) 0.0267(5) Uani 1 1 d .
H20 H 0.3047 0.0104 0.0480 0.032 Uiso 1 1 d R
C26 C 0.29937(10) -0.4026(2) 0.26194(8) 0.0253(5) Uani 1 1 d .
H26 H 0.3349 -0.4437 0.2694 0.030 Uiso 1 1 d R
C27 C 0.20643(10) -0.3957(2) 0.26600(8) 0.0239(5) Uani 1 1 d .
H27 H 0.1764 -0.4310 0.2765 0.029 Uiso 1 1 d R
C2 C 0.10971(10) -0.1260(2) 0.02007(8) 0.0234(5) Uani 1 1 d .
B1 B 0.27463(11) -0.0449(3) 0.12613(9) 0.0192(5) Uani 1 1 d .
B2 B 0.23030(11) -0.0951(3) 0.18949(8) 0.0180(5) Uani 1 1 d .
N3 N 0.43885(9) -0.0169(2) 0.08770(8) 0.0358(5) Uani 1 1 d .
C8 C 0.08724(11) 0.1712(3) 0.00825(9) 0.0315(6) Uani 1 1 d .
H8A H 0.0834 0.1871 -0.0225 0.038 Uiso 1 1 d R
H8B H 0.0842 0.2562 0.0227 0.038 Uiso 1 1 d R
H8C H 0.0577 0.1107 0.0124 0.038 Uiso 1 1 d R
C12 C 0.05046(11) -0.0299(3) 0.17759(8) 0.0335(6) Uani 1 1 d .
H12A H 0.0184 -0.0754 0.1843 0.040 Uiso 1 1 d R
H12B H 0.0490 0.0654 0.1841 0.040 Uiso 1 1 d R
H12C H 0.0848 -0.0685 0.1949 0.040 Uiso 1 1 d R
C5 C 0.03449(10) -0.3055(3) 0.04557(9) 0.0278(6) Uani 1 1 d .
H5 H 0.0092 -0.3654 0.0539 0.033 Uiso 1 1 d R
C6 C 0.06302(9) -0.2092(2) 0.07527(8) 0.0219(5) Uani 1 1 d .
C25 C 0.29226(10) -0.2901(3) 0.23524(8) 0.0256(5) Uani 1 1 d .
H25 H 0.3230 -0.2568 0.2253 0.031 Uiso 1 1 d R
C23 C 0.38504(10) -0.0664(3) 0.14101(8) 0.0284(6) Uani 1 1 d .
H23 H 0.3856 -0.0914 0.1697 0.034 Uiso 1 1 d R
C4 C 0.04394(11) -0.3120(3) 0.00368(9) 0.0294(6) Uani 1 1 d .
H4 H 0.0255 -0.3775 -0.0159 0.035 Uiso 1 1 d R
C10 C 0.05181(10) -0.1927(2) 0.12042(8) 0.0240(5) Uani 1 1 d .
H10A H 0.0162 -0.2364 0.1214 0.029 Uiso 1 1 d R
H10B H 0.0818 -0.2366 0.1419 0.029 Uiso 1 1 d R
C3 C 0.08047(10) -0.2213(3) -0.00930(8) 0.0272(6) Uani 1 1 d .
H3 H 0.0856 -0.2243 -0.0378 0.033 Uiso 1 1 d R
C16 C 0.14835(12) 0.5033(3) 0.14451(10) 0.0386(7) Uani 1 1 d .
H16 H 0.1494 0.5963 0.1505 0.046 Uiso 1 1 d R
C21 C 0.38990(11) 0.0065(3) 0.05939(9) 0.0328(6) Uani 1 1 d .
H21 H 0.3910 0.0326 0.0310 0.039 Uiso 1 1 d R
C18 C 0.19613(11) 0.2908(3) 0.14363(9) 0.0299(6) Uani 1 1 d .
H18 H 0.2297 0.2411 0.1497 0.036 Uiso 1 1 d R
C7 C 0.14815(10) -0.0217(3) 0.00649(8) 0.0284(5) Uani 1 1 d .
H7A H 0.1872 -0.0524 0.0151 0.034 Uiso 1 1 d R
H7B H 0.1383 -0.0118 -0.0252 0.034 Uiso 1 1 d R
C14 C 0.09597(11) 0.3026(3) 0.11732(9) 0.0310(6) Uani 1 1 d .
H14 H 0.0613 0.2614 0.1054 0.037 Uiso 1 1 d R
C9 C 0.18759(11) 0.2044(3) 0.02242(9) 0.0333(6) Uani 1 1 d .
H9A H 0.1863 0.2185 -0.0081 0.040 Uiso 1 1 d R
H9B H 0.2238 0.1670 0.0366 0.040 Uiso 1 1 d R
H9C H 0.1822 0.2899 0.0359 0.040 Uiso 1 1 d R
C11 C -0.00353(10) 0.0126(3) 0.10447(9) 0.0318(6) Uani 1 1 d .
H11A H -0.0021 0.0124 0.0741 0.038 Uiso 1 1 d R
H11B H -0.0073 0.1046 0.1139 0.038 Uiso 1 1 d R
H11C H -0.0355 -0.0401 0.1082 0.038 Uiso 1 1 d R
C15 C 0.09767(12) 0.4400(3) 0.12675(10) 0.0391(7) Uani 1 1 d .
H15 H 0.0643 0.4903 0.1213 0.047 Uiso 1 1 d R
C22 C 0.43565(11) -0.0541(3) 0.12803(9) 0.0373(7) Uani 1 1 d .
H22 H 0.4693 -0.0723 0.1484 0.045 Uiso 1 1 d R
C17 C 0.19760(12) 0.4282(3) 0.15311(10) 0.0367(7) Uani 1 1 d .
H17 H 0.2320 0.4704 0.1653 0.044 Uiso 1 1 d R
C29 C 0.3808(2) 0.3118(5) 0.16739(18) 0.0774(13) Uani 1 1 d .
H29 H 0.3919 0.2241 0.1769 0.093 Uiso 1 1 d R
C32 C 0.34873(19) 0.5675(4) 0.1394(2) 0.0837(16) Uani 1 1 d .
H32 H 0.3379 0.6555 0.1301 0.100 Uiso 1 1 d R
C30 C 0.3445(2) 0.3303(4) 0.12844(16) 0.0727(12) Uani 1 1 d .
H30 H 0.3304 0.2551 0.1113 0.087 Uiso 1 1 d R
C31 C 0.32719(18) 0.4572(4) 0.11412(14) 0.0697(11) Uani 1 1 d .
H31 H 0.3015 0.4695 0.0874 0.084 Uiso 1 1 d R
C33 C 0.3864(2) 0.5472(6) 0.1784(2) 0.0955(19) Uani 1 1 d .
H33 H 0.4012 0.6216 0.1957 0.115 Uiso 1 1 d R
C34 C 0.40201(18) 0.4183(6) 0.19245(15) 0.0807(14) Uani 1 1 d .
H34 H 0.4273 0.4053 0.2193 0.097 Uiso 1 1 d 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'
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'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 -1 0.050
0 -1 1 0.092
0 0 1 0.113
0 0 -1 0.142
-1 0 1 0.059
1 0 -1 0.041
0 -1 -1 0.158
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_3
O3 Sn1 O1 91.01(6) .
O3 Sn1 C1 106.15(8) .
O1 Sn1 C1 103.74(8) .
O3 Sn1 C13 106.89(8) .
O1 Sn1 C13 101.82(8) .
C1 Sn1 C13 137.38(9) .
B1 O2 B2 126.78(18) .
B2 O3 Sn1 124.58(14) .
B1 O1 Sn1 125.33(15) .
C26 N4 C27 117.6(2) .
C26 N4 B2 119.39(18) 4_545
C27 N4 B2 123.01(18) 4_545
C12 N2 C10 110.2(2) .
C12 N2 C11 109.81(19) .
C10 N2 C11 109.67(19) .
C6 C1 C2 120.3(2) .
C6 C1 Sn1 120.27(17) .
C2 C1 Sn1 119.44(17) .
C8 N1 C9 109.6(2) .
C8 N1 C7 110.7(2) .
C9 N1 C7 111.4(2) .
C14 C13 C18 117.4(2) .
C14 C13 Sn1 125.25(19) .
C18 C13 Sn1 117.25(17) .
C27 C28 C24 121.8(2) .
C27 C28 H28 119.3 .
C24 C28 H28 119.0 .
C23 C19 C20 115.3(2) .
C23 C19 B1 122.5(2) .
C20 C19 B1 122.2(2) .
C25 C24 C28 114.4(2) .
C25 C24 B2 122.1(2) .
C28 C24 B2 123.4(2) .
C21 C20 C19 120.2(2) .
C21 C20 H20 119.9 .
C19 C20 H20 119.8 .
N4 C26 C25 122.5(2) .
N4 C26 H26 118.6 .
C25 C26 H26 118.9 .
N4 C27 C28 122.2(2) .
N4 C27 H27 119.0 .
C28 C27 H27 118.7 .
C3 C2 C1 119.5(2) .
C3 C2 C7 121.6(2) .
C1 C2 C7 118.9(2) .
O1 B1 O2 126.8(2) .
O1 B1 C19 117.5(2) .
O2 B1 C19 115.6(2) .
O3 B2 O2 119.7(2) .
O3 B2 C24 112.36(19) .
O2 B2 C24 108.20(18) .
O3 B2 N4 107.52(17) 4
O2 B2 N4 102.77(17) 4
C24 B2 N4 104.92(17) 4
C21 N3 C22 116.3(2) .
N1 C8 H8A 109.9 .
N1 C8 H8B 109.1 .
H8A C8 H8B 109.5 .
N1 C8 H8C 109.5 .
H8A C8 H8C 109.4 .
H8B C8 H8C 109.4 .
N2 C12 H12A 109.3 .
N2 C12 H12B 109.4 .
H12A C12 H12B 109.5 .
N2 C12 H12C 109.7 .
H12A C12 H12C 109.5 .
H12B C12 H12C 109.5 .
C4 C5 C6 120.0(2) .
C4 C5 H5 120.1 .
C6 C5 H5 119.9 .
C1 C6 C5 119.5(2) .
C1 C6 C10 118.5(2) .
C5 C6 C10 122.0(2) .
C26 C25 C24 121.5(2) .
C26 C25 H25 119.3 .
C24 C25 H25 119.2 .
C22 C23 C19 120.8(2) .
C22 C23 H23 119.4 .
C19 C23 H23 119.8 .
C3 C4 C5 120.4(2) .
C3 C4 H4 119.6 .
C5 C4 H4 119.9 .
N2 C10 C6 110.09(19) .
N2 C10 H10A 109.5 .
C6 C10 H10A 109.5 .
N2 C10 H10B 109.8 .
C6 C10 H10B 109.7 .
H10A C10 H10B 108.2 .
C4 C3 C2 120.2(2) .
C4 C3 H3 119.9 .
C2 C3 H3 119.9 .
C15 C16 C17 119.4(3) .
C15 C16 H16 120.3 .
C17 C16 H16 120.3 .
N3 C21 C20 124.0(2) .
N3 C21 H21 118.0 .
C20 C21 H21 118.0 .
C17 C18 C13 121.2(2) .
C17 C18 H18 119.4 .
C13 C18 H18 119.4 .
N1 C7 C2 110.34(19) .
N1 C7 H7A 109.6 .
C2 C7 H7A 109.7 .
N1 C7 H7B 109.6 .
C2 C7 H7B 109.5 .
H7A C7 H7B 108.1 .
C15 C14 C13 121.1(3) .
C15 C14 H14 119.4 .
C13 C14 H14 119.4 .
N1 C9 H9A 109.6 .
N1 C9 H9B 109.6 .
H9A C9 H9B 109.5 .
N1 C9 H9C 109.2 .
H9A C9 H9C 109.5 .
H9B C9 H9C 109.4 .
N2 C11 H11A 109.7 .
N2 C11 H11B 109.3 .
H11A C11 H11B 109.5 .
N2 C11 H11C 109.4 .
H11A C11 H11C 109.5 .
H11B C11 H11C 109.5 .
C16 C15 C14 120.6(3) .
C16 C15 H15 119.6 .
C14 C15 H15 119.9 .
N3 C22 C23 123.4(2) .
N3 C22 H22 118.1 .
C23 C22 H22 118.5 .
C18 C17 C16 120.2(3) .
C18 C17 H17 120.0 .
C16 C17 H17 119.8 .
C34 C29 C30 120.7(4) .
C34 C29 H29 119.4 .
C30 C29 H29 119.9 .
C33 C32 C31 119.4(4) .
C33 C32 H32 120.1 .
C31 C32 H32 120.6 .
C31 C30 C29 120.9(4) .
C31 C30 H30 119.5 .
C29 C30 H30 119.6 .
C30 C31 C32 119.0(5) .
C30 C31 H31 120.6 .
C32 C31 H31 120.3 .
C34 C33 C32 120.3(4) .
C34 C33 H33 119.9 .
C32 C33 H33 119.8 .
C29 C34 C33 119.6(5) .
C29 C34 H34 120.6 .
C33 C34 H34 119.8 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sn1 O3 2.0015(15) .
Sn1 O1 2.0305(15) .
Sn1 C1 2.117(2) .
Sn1 C13 2.120(2) .
O2 B1 1.353(3) .
O2 B2 1.457(3) .
O3 B2 1.405(3) .
O1 B1 1.341(3) .
N4 C26 1.336(3) .
N4 C27 1.335(3) .
N4 B2 1.699(3) 4_545
N2 C12 1.459(3) .
N2 C10 1.473(3) .
N2 C11 1.473(3) .
C1 C6 1.389(3) .
C1 C2 1.395(3) .
N1 C8 1.461(3) .
N1 C9 1.465(3) .
N1 C7 1.466(3) .
C13 C14 1.387(3) .
C13 C18 1.397(3) .
C28 C27 1.369(3) .
C28 C24 1.394(3) .
C28 H28 0.9302 .
C19 C23 1.385(3) .
C19 C20 1.396(3) .
C19 B1 1.596(3) .
C24 C25 1.390(3) .
C24 B2 1.626(3) .
C20 C21 1.379(3) .
C20 H20 0.9300 .
C26 C25 1.371(3) .
C26 H26 0.9300 .
C27 H27 0.9300 .
C2 C3 1.387(3) .
C2 C7 1.509(3) .
B2 N4 1.699(3) 4
N3 C21 1.328(3) .
N3 C22 1.334(4) .
C8 H8A 0.9599 .
C8 H8B 0.9600 .
C8 H8C 0.9603 .
C12 H12A 0.9598 .
C12 H12B 0.9601 .
C12 H12C 0.9601 .
C5 C4 1.384(4) .
C5 C6 1.393(3) .
C5 H5 0.9299 .
C6 C10 1.509(3) .
C25 H25 0.9301 .
C23 C22 1.383(4) .
C23 H23 0.9300 .
C4 C3 1.380(4) .
C4 H4 0.9300 .
C10 H10A 0.9700 .
C10 H10B 0.9701 .
C3 H3 0.9301 .
C16 C15 1.374(4) .
C16 C17 1.375(4) .
C16 H16 0.9300 .
C21 H21 0.9300 .
C18 C17 1.379(4) .
C18 H18 0.9300 .
C7 H7A 0.9700 .
C7 H7B 0.9702 .
C14 C15 1.378(4) .
C14 H14 0.9299 .
C9 H9A 0.9601 .
C9 H9B 0.9602 .
C9 H9C 0.9603 .
C11 H11A 0.9601 .
C11 H11B 0.9600 .
C11 H11C 0.9601 .
C15 H15 0.9295 .
C22 H22 0.9300 .
C17 H17 0.9298 .
C29 C34 1.337(6) .
C29 C30 1.343(6) .
C29 H29 0.9299 .
C32 C33 1.361(7) .
C32 C31 1.372(6) .
C32 H32 0.9300 .
C30 C31 1.356(6) .
C30 H30 0.9299 .
C31 H31 0.9299 .
C33 C34 1.363(7) .
C33 H33 0.9299 .
C34 H34 0.9300 .
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 0.500 -0.039 0.250 173.7 37.2
2 0.500 0.039 0.750 173.7 37.3
3 0.750 0.250 0.000 121.9 6.0
4 0.250 0.250 0.500 122.0 6.0
5 0.000 0.461 0.250 173.7 37.2
6 0.000 0.539 0.750 173.7 37.3
7 0.250 0.750 0.000 121.9 6.0
8 0.750 0.750 0.500 122.0 6.0
