#------------------------------------------------------------------------------
#$Date: 2021-12-09 00:57:24 +0200 (Thu, 09 Dec 2021) $
#$Revision: 271273 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/93/7129358.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_7129358
loop_
_publ_author_name
'Sarcevic, Julijan'
'Heitkemper, Tobias'
'Sindlinger, Christian P.'
_publ_section_title
;
 Borole-based half-sandwich complexes of germanium and tin
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC06227A
_journal_year                    2021
_chemical_formula_sum            'C26 H36 B Cl Si2 Sn'
_chemical_formula_weight         569.68
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method
;
FinalCif V86 by Daniel Kratzert, Freiburg 2021,
https://github.com/dkratzert/FinalCif
;
_audit_update_record
;
2021-11-02 deposited with the CCDC.	2021-11-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.8007(8)
_cell_length_b                   11.4507(5)
_cell_length_c                   25.8667(11)
_cell_measurement_reflns_used    9231
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      53.6405
_cell_measurement_theta_min      2.2265
_cell_volume                     5568.6(4)
_computing_cell_refinement       'SAINT V8.40A'
_computing_data_collection       "'Bruker Apex II'"
_computing_data_reduction        'SAINT V8.40A'
_computing_molecular_graphics    'ORTEP (L. J. Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_unetI/netI     0.0124
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            207042
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_min         1.574
_diffrn_source_current           0.98
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.111
_exptl_absorpt_correction_T_max  0.4553
_exptl_absorpt_correction_T_min  0.3863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction:
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48
(2015) 3-10
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_description       block
_exptl_crystal_F_000             2336
_exptl_crystal_size_max          0.239
_exptl_crystal_size_mid          0.232
_exptl_crystal_size_min          0.152
_refine_diff_density_max         0.482
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         8515
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0204
_refine_ls_R_factor_gt           0.0182
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0225P)²+2.7234P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0488
_refine_ls_wR_factor_ref         0.0503
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7940
_reflns_number_total             8515
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc06227a2.cif
_cod_data_source_block           JS175
_cod_database_code               7129358
_shelx_shelxl_version_number     2018/3
_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   0.777
_shelx_estimated_absorpt_t_max   0.849
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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
Sn1 Sn 0.44089(2) 0.28616(2) 0.29988(2) 0.01457(3) Uani 1 1 d . . . . .
C1 C 0.43429(6) 0.43052(9) 0.36835(4) 0.01395(18) Uani 1 1 d . . . . .
Cl1 Cl 0.46372(2) 0.61762(2) 0.29045(2) 0.01917(5) Uani 1 1 d . . . . .
B1 B 0.48117(6) 0.48448(10) 0.32590(5) 0.01422(19) Uani 1 1 d . . . . .
Si1 Si 0.34269(2) 0.47031(3) 0.39103(2) 0.01711(6) Uani 1 1 d . . . . .
Si2 Si 0.62051(2) 0.42536(3) 0.27068(2) 0.01426(6) Uani 1 1 d . . . . .
C2 C 0.47511(6) 0.33078(9) 0.38734(4) 0.01358(17) Uani 1 1 d . . . . .
C5 C 0.29757(7) 0.56233(13) 0.34111(6) 0.0298(3) Uani 1 1 d . . . . .
H5A H 0.300904 0.523903 0.307343 0.045 Uiso 1 1 calc R U . . .
H5B H 0.320739 0.638899 0.339411 0.045 Uiso 1 1 calc R U . . .
H5C H 0.247411 0.572417 0.350410 0.045 Uiso 1 1 calc R U . . .
C4 C 0.54530(6) 0.40297(9) 0.31738(4) 0.01404(17) Uani 1 1 d . . . . .
C3 C 0.53926(6) 0.31507(9) 0.35786(4) 0.01348(17) Uani 1 1 d . . . . .
C6 C 0.34456(8) 0.55369(14) 0.45323(6) 0.0316(3) Uani 1 1 d . . . . .
H6A H 0.372335 0.625372 0.448643 0.047 Uiso 1 1 calc R U . . .
H6B H 0.366464 0.505561 0.480210 0.047 Uiso 1 1 calc R U . . .
H6C H 0.295871 0.573808 0.463406 0.047 Uiso 1 1 calc R U . . .
C7 C 0.28753(7) 0.33562(12) 0.39884(6) 0.0273(3) Uani 1 1 d . . . . .
H7A H 0.284196 0.294888 0.365610 0.041 Uiso 1 1 calc R U . . .
H7B H 0.239751 0.357263 0.410573 0.041 Uiso 1 1 calc R U . . .
H7C H 0.309728 0.284113 0.424437 0.041 Uiso 1 1 calc R U . . .
C9 C 0.58429(7) 0.44083(11) 0.20352(4) 0.0195(2) Uani 1 1 d . . . . .
H9A H 0.622410 0.465739 0.180160 0.029 Uiso 1 1 calc R U . . .
H9B H 0.546204 0.499267 0.203388 0.029 Uiso 1 1 calc R U . . .
H9C H 0.565301 0.365561 0.191913 0.029 Uiso 1 1 calc R U . . .
C8 C 0.66538(7) 0.56437(11) 0.29035(5) 0.0217(2) Uani 1 1 d . . . . .
H8A H 0.701685 0.584828 0.264715 0.033 Uiso 1 1 calc R U . . .
H8B H 0.687871 0.553901 0.324208 0.033 Uiso 1 1 calc R U . . .
H8C H 0.630067 0.627152 0.292411 0.033 Uiso 1 1 calc R U . . .
C10 C 0.68664(6) 0.30344(11) 0.26897(5) 0.0198(2) Uani 1 1 d . . . . .
H10A H 0.662940 0.231349 0.258008 0.030 Uiso 1 1 calc R U . . .
H10B H 0.706973 0.292476 0.303519 0.030 Uiso 1 1 calc R U . . .
H10C H 0.724678 0.322590 0.244490 0.030 Uiso 1 1 calc R U . . .
C11 C 0.59435(6) 0.22651(9) 0.37135(4) 0.01410(18) Uani 1 1 d . . . . .
C12 C 0.59524(6) 0.11526(10) 0.34948(4) 0.01667(19) Uani 1 1 d . . . . .
H12 H 0.558887 0.093545 0.325851 0.020 Uiso 1 1 calc R U . . .
C13 C 0.64864(6) 0.03525(10) 0.36171(5) 0.0189(2) Uani 1 1 d . . . . .
C14 C 0.70102(6) 0.06841(11) 0.39692(5) 0.0206(2) Uani 1 1 d . . . . .
H14 H 0.737341 0.014315 0.405767 0.025 Uiso 1 1 calc R U . . .
C15 C 0.70142(6) 0.17913(11) 0.41948(5) 0.0200(2) Uani 1 1 d . . . . .
C16 C 0.64743(6) 0.25766(11) 0.40645(4) 0.01760(19) Uani 1 1 d . . . . .
H16 H 0.646859 0.333166 0.421661 0.021 Uiso 1 1 calc R U . . .
C17 C 0.64969(8) -0.08281(12) 0.33601(6) 0.0284(3) Uani 1 1 d . . . . .
H17A H 0.600946 -0.112280 0.332867 0.043 Uiso 1 1 calc R U . . .
H17B H 0.677903 -0.137138 0.356908 0.043 Uiso 1 1 calc R U . . .
H17C H 0.670913 -0.075806 0.301548 0.043 Uiso 1 1 calc R U . . .
C18 C 0.75828(8) 0.21329(13) 0.45751(6) 0.0304(3) Uani 1 1 d . . . . .
H18A H 0.795118 0.152776 0.458382 0.046 Uiso 1 1 calc R U . . .
H18B H 0.737238 0.221633 0.491979 0.046 Uiso 1 1 calc R U . . .
H18C H 0.779517 0.287718 0.446951 0.046 Uiso 1 1 calc R U . . .
C19 C 0.45812(6) 0.25969(10) 0.43388(4) 0.01428(17) Uani 1 1 d . . . . .
C20 C 0.43589(6) 0.14339(10) 0.43122(4) 0.01626(19) Uani 1 1 d . . . . .
H20 H 0.431137 0.106889 0.398419 0.020 Uiso 1 1 calc R U . . .
C21 C 0.42053(6) 0.07987(10) 0.47599(4) 0.01763(19) Uani 1 1 d . . . . .
C22 C 0.42914(6) 0.13422(11) 0.52377(5) 0.0208(2) Uani 1 1 d . . . . .
H22 H 0.419104 0.091584 0.554427 0.025 Uiso 1 1 calc R U . . .
C23 C 0.45211(7) 0.24966(12) 0.52770(5) 0.0212(2) Uani 1 1 d . . . . .
C24 C 0.46630(6) 0.31169(11) 0.48245(4) 0.0181(2) Uani 1 1 d . . . . .
H24 H 0.481761 0.390523 0.484654 0.022 Uiso 1 1 calc R U . . .
C25 C 0.39364(7) -0.04395(11) 0.47269(5) 0.0249(2) Uani 1 1 d . . . . .
H25A H 0.341809 -0.044491 0.476692 0.037 Uiso 1 1 calc R U . . .
H25B H 0.415324 -0.090722 0.500225 0.037 Uiso 1 1 calc R U . . .
H25C H 0.406316 -0.077126 0.438999 0.037 Uiso 1 1 calc R U . . .
C26 C 0.46211(10) 0.30646(15) 0.57983(5) 0.0362(3) Uani 1 1 d . . . . .
H26A H 0.478152 0.387183 0.575094 0.054 Uiso 1 1 calc R U . . .
H26B H 0.497809 0.263003 0.599622 0.054 Uiso 1 1 calc R U . . .
H26C H 0.416846 0.306089 0.598619 0.054 Uiso 1 1 calc R U . . .
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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
_geom_angle_publ_flag
C3 Sn1 C2 34.79(3) . . ?
C3 Sn1 C4 35.17(3) . . ?
C2 Sn1 C4 59.31(4) . . ?
C3 Sn1 C1 59.34(4) . . ?
C2 Sn1 C1 35.19(3) . . ?
C4 Sn1 C1 61.83(4) . . ?
C3 Sn1 B1 58.07(4) . . ?
C2 Sn1 B1 58.02(4) . . ?
C4 Sn1 B1 36.58(4) . . ?
C1 Sn1 B1 36.45(4) . . ?
C2 C1 B1 104.66(9) . . ?
C2 C1 Si1 124.55(8) . . ?
B1 C1 Si1 130.70(8) . . ?
C2 C1 Sn1 71.69(6) . . ?
B1 C1 Sn1 73.92(6) . . ?
Si1 C1 Sn1 116.16(5) . . ?
C1 B1 C4 107.90(9) . . ?
C1 B1 Cl1 126.63(8) . . ?
C4 B1 Cl1 125.44(8) . . ?
C1 B1 Sn1 69.62(6) . . ?
C4 B1 Sn1 69.29(6) . . ?
Cl1 B1 Sn1 125.25(6) . . ?
C7 Si1 C5 106.73(7) . . ?
C7 Si1 C6 109.78(7) . . ?
C5 Si1 C6 108.35(7) . . ?
C7 Si1 C1 110.04(6) . . ?
C5 Si1 C1 109.72(6) . . ?
C6 Si1 C1 112.06(6) . . ?
C10 Si2 C8 109.98(6) . . ?
C10 Si2 C9 106.87(6) . . ?
C8 Si2 C9 109.59(6) . . ?
C10 Si2 C4 114.46(5) . . ?
C8 Si2 C4 106.31(5) . . ?
C9 Si2 C4 109.61(5) . . ?
C3 C2 C1 111.11(9) . . ?
C3 C2 C19 122.72(9) . . ?
C1 C2 C19 125.94(9) . . ?
C3 C2 Sn1 72.50(6) . . ?
C1 C2 Sn1 73.12(6) . . ?
C19 C2 Sn1 125.94(7) . . ?
Si1 C5 H5A 109.5 . . ?
Si1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C4 B1 104.75(9) . . ?
C3 C4 Si2 128.00(8) . . ?
B1 C4 Si2 126.79(8) . . ?
C3 C4 Sn1 71.88(6) . . ?
B1 C4 Sn1 74.13(6) . . ?
Si2 C4 Sn1 124.52(5) . . ?
C2 C3 C4 111.10(9) . . ?
C2 C3 C11 122.93(9) . . ?
C4 C3 C11 125.73(9) . . ?
C2 C3 Sn1 72.71(6) . . ?
C4 C3 Sn1 72.95(6) . . ?
C11 C3 Sn1 125.92(7) . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si2 C9 H9A 109.5 . . ?
Si2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si2 C8 H8A 109.5 . . ?
Si2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si2 C10 H10A 109.5 . . ?
Si2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C16 119.27(10) . . ?
C12 C11 C3 122.34(10) . . ?
C16 C11 C3 118.37(10) . . ?
C11 C12 C13 121.11(11) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 H12 119.4 . . ?
C14 C13 C12 118.52(11) . . ?
C14 C13 C17 121.56(11) . . ?
C12 C13 C17 119.90(11) . . ?
C13 C14 C15 121.63(11) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 H14 119.2 . . ?
C14 C15 C16 118.67(11) . . ?
C14 C15 C18 120.89(11) . . ?
C16 C15 C18 120.44(12) . . ?
C11 C16 C15 120.80(11) . . ?
C11 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C24 118.88(10) . . ?
C20 C19 C2 123.07(10) . . ?
C24 C19 C2 118.04(10) . . ?
C19 C20 C21 121.12(10) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C22 C21 C20 118.60(11) . . ?
C22 C21 C25 120.61(11) . . ?
C20 C21 C25 120.78(11) . . ?
C21 C22 C23 121.60(11) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 H22 119.2 . . ?
C22 C23 C24 118.75(11) . . ?
C22 C23 C26 120.82(11) . . ?
C24 C23 C26 120.43(12) . . ?
C23 C24 C19 121.05(11) . . ?
C23 C24 H24 119.5 . . ?
C19 C24 H24 119.5 . . ?
C21 C25 H25A 109.5 . . ?
C21 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C21 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 C3 2.4039(10) . ?
Sn1 C2 2.4067(10) . ?
Sn1 C4 2.4181(11) . ?
Sn1 C1 2.4259(11) . ?
Sn1 B1 2.4866(12) . ?
C1 C2 1.4610(15) . ?
C1 B1 1.5376(16) . ?
C1 Si1 1.8755(11) . ?
Cl1 B1 1.8091(12) . ?
B1 C4 1.5406(16) . ?
Si1 C7 1.8695(14) . ?
Si1 C5 1.8701(14) . ?
Si1 C6 1.8712(14) . ?
Si2 C10 1.8701(12) . ?
Si2 C8 1.8719(13) . ?
Si2 C9 1.8742(12) . ?
Si2 C4 1.8772(11) . ?
C2 C3 1.4381(14) . ?
C2 C19 1.4881(15) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C4 C3 1.4569(15) . ?
C3 C11 1.4909(15) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.3939(15) . ?
C11 C16 1.3955(15) . ?
C12 C13 1.3955(15) . ?
C12 H12 0.9500 . ?
C13 C14 1.3939(17) . ?
C13 C17 1.5066(18) . ?
C14 C15 1.3958(18) . ?
C14 H14 0.9500 . ?
C15 C16 1.3973(16) . ?
C15 C18 1.5045(18) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.3974(15) . ?
C19 C24 1.3988(15) . ?
C20 C21 1.3976(15) . ?
C20 H20 0.9500 . ?
C21 C22 1.3934(17) . ?
C21 C25 1.5077(17) . ?
C22 C23 1.3944(18) . ?
C22 H22 0.9500 . ?
C23 C24 1.3949(16) . ?
C23 C26 1.5088(18) . ?
C24 H24 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
