#------------------------------------------------------------------------------
#$Date: 2020-05-05 16:27:40 +0300 (Tue, 05 May 2020) $
#$Revision: 251653 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/37/7703779.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_7703779
loop_
_publ_author_name
'Manankandayalage, Chamila P.'
'Unruh, Daniel K.'
'Krempner, Clemens'
_publ_section_title
;
 Boronic, diboronic and boric acid esters of 1,8-naphthalenediol -
 synthesis, structure and formation of boronium salts.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4834
_journal_page_last               4842
_journal_paper_doi               10.1039/d0dt00745e
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C11 H9 B O3'
_chemical_formula_weight         199.99
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2019-06-13T14:38:22-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2019-10-30 deposited with the CCDC.	2020-03-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.7300(10)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   22.9961(2)
_cell_length_b                   8.76840(10)
_cell_length_c                   14.2648(2)
_cell_measurement_reflns_used    20621
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      77.067
_cell_measurement_theta_min      5.376
_cell_volume                     2805.64(6)
_computing_cell_refinement       'CrysAlisPro 1.171.40.56a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.56a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.56a (Rigaku OD, 2019)'
_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_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0230863
_diffrn_orient_matrix_UB_12      -0.1087974
_diffrn_orient_matrix_UB_13      -0.0848367
_diffrn_orient_matrix_UB_21      -0.0627594
_diffrn_orient_matrix_UB_22      0.0054962
_diffrn_orient_matrix_UB_23      0.0215379
_diffrn_orient_matrix_UB_31      -0.0157388
_diffrn_orient_matrix_UB_32      0.137828
_diffrn_orient_matrix_UB_33      -0.0677618
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_unetI/netI     0.0597
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            36569
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         77.381
_diffrn_reflns_theta_min         3.941
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.833
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.536
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
        CrysAlisPro 1.171.40.56a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
                        a multifaceted crystal model
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.42
_exptl_crystal_description       plate
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.129
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.017
_refine_diff_density_max         0.199
_refine_diff_density_min         -0.247
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         5830
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0486P)²+0.6417P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0907
_refine_ls_wR_factor_ref         0.094
_reflns_Friedel_coverage         0
_reflns_number_gt                5091
_reflns_number_total             5830
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt00745e2.cif
_cod_data_source_block           10a
_cod_depositor_comments
'Adding full bibliography for 7703777--7703788.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7703779
_shelx_estimated_absorpt_t_min   0.9
_shelx_estimated_absorpt_t_max   0.986
_shelx_shelxl_version_number     2018/3
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_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
O1 O 0.48843(3) 0.72807(8) 0.43677(5) 0.01870(16) Uani 1 1 d . . . . .
O2 O 0.51025(3) 0.79707(8) 0.60467(5) 0.01934(16) Uani 1 1 d . . . . .
O3 O 0.56122(3) 0.91499(9) 0.50176(5) 0.02135(17) Uani 1 1 d . . . . .
O4 O 0.80835(3) 0.98279(9) 0.44281(5) 0.02053(17) Uani 1 1 d . . . . .
O5 O 0.74941(3) 0.75768(9) 0.39025(6) 0.02219(17) Uani 1 1 d . . . . .
O6 O 0.70771(3) 0.99607(9) 0.35579(6) 0.02313(18) Uani 1 1 d . . . . .
O7 O 0.86066(3) 0.63156(9) 0.23330(5) 0.02111(17) Uani 1 1 d . . . . .
O8 O 0.92022(3) 0.40224(9) 0.26470(6) 0.02229(17) Uani 1 1 d . . . . .
O9 O 0.96397(3) 0.63582(9) 0.30661(6) 0.02303(17) Uani 1 1 d . . . . .
C1 C 0.44538(4) 0.62595(12) 0.45072(7) 0.0169(2) Uani 1 1 d . . . . .
C2 C 0.43470(4) 0.60988(12) 0.54406(7) 0.0173(2) Uani 1 1 d . . . . .
C3 C 0.46806(5) 0.69527(12) 0.62162(8) 0.0184(2) Uani 1 1 d . . . . .
C4 C 0.45968(5) 0.67747(13) 0.71274(8) 0.0220(2) Uani 1 1 d . . . . .
H4 H 0.482312 0.735848 0.764152 0.026 Uiso 1 1 calc R U . . .
C5 C 0.41700(5) 0.57133(13) 0.72977(8) 0.0243(2) Uani 1 1 d . . . . .
H5 H 0.411426 0.558137 0.793304 0.029 Uiso 1 1 calc R U . . .
C6 C 0.38343(5) 0.48688(13) 0.65652(8) 0.0233(2) Uani 1 1 d . . . . .
H6 H 0.354722 0.416806 0.669611 0.028 Uiso 1 1 calc R U . . .
C7 C 0.39144(5) 0.50386(12) 0.56099(8) 0.0194(2) Uani 1 1 d . . . . .
C8 C 0.35984(5) 0.41741(13) 0.48173(8) 0.0218(2) Uani 1 1 d . . . . .
H8 H 0.330339 0.346473 0.490804 0.026 Uiso 1 1 calc R U . . .
C9 C 0.37159(5) 0.43559(13) 0.39226(8) 0.0220(2) Uani 1 1 d . . . . .
H9 H 0.350243 0.376006 0.340322 0.026 Uiso 1 1 calc R U . . .
C10 C 0.41470(5) 0.54087(13) 0.37543(8) 0.0202(2) Uani 1 1 d . . . . .
H10 H 0.422261 0.552383 0.312971 0.024 Uiso 1 1 calc R U . . .
C11 C 0.57870(5) 0.92741(13) 0.41118(8) 0.0244(2) Uani 1 1 d . . . . .
H11A H 0.589702 0.826451 0.391232 0.037 Uiso 1 1 calc R U . . .
H11B H 0.612922 0.99635 0.418089 0.037 Uiso 1 1 calc R U . . .
H11C H 0.545366 0.967886 0.362546 0.037 Uiso 1 1 calc R U . . .
C12 C 0.85722(5) 0.89360(13) 0.48190(7) 0.0193(2) Uani 1 1 d . . . . .
C13 C 0.85205(5) 0.73338(13) 0.47334(7) 0.0192(2) Uani 1 1 d . . . . .
C14 C 0.79765(5) 0.66479(13) 0.42695(8) 0.0200(2) Uani 1 1 d . . . . .
C15 C 0.79228(5) 0.51040(13) 0.41650(8) 0.0242(2) Uani 1 1 d . . . . .
H15 H 0.755396 0.466025 0.385325 0.029 Uiso 1 1 calc R U . . .
C16 C 0.84236(5) 0.41758(13) 0.45271(9) 0.0265(2) Uani 1 1 d . . . . .
H16 H 0.83892 0.310082 0.445203 0.032 Uiso 1 1 calc R U . . .
C17 C 0.89587(5) 0.47939(14) 0.49848(8) 0.0255(2) Uani 1 1 d . . . . .
H17 H 0.928901 0.414518 0.522322 0.031 Uiso 1 1 calc R U . . .
C18 C 0.90223(5) 0.63975(13) 0.51049(8) 0.0214(2) Uani 1 1 d . . . . .
C19 C 0.95618(5) 0.71152(14) 0.55710(8) 0.0249(2) Uani 1 1 d . . . . .
H19 H 0.990279 0.651401 0.583145 0.03 Uiso 1 1 calc R U . . .
C20 C 0.95926(5) 0.86728(14) 0.56467(8) 0.0253(2) Uani 1 1 d . . . . .
H20 H 0.995682 0.913443 0.596302 0.03 Uiso 1 1 calc R U . . .
C21 C 0.90966(5) 0.96104(14) 0.52665(8) 0.0234(2) Uani 1 1 d . . . . .
H21 H 0.91268 1.068878 0.532069 0.028 Uiso 1 1 calc R U . . .
C22 C 0.70940(5) 1.15957(13) 0.36015(9) 0.0272(3) Uani 1 1 d . . . . .
H22A H 0.740949 1.197247 0.329856 0.041 Uiso 1 1 calc R U . . .
H22B H 0.717512 1.192401 0.427449 0.041 Uiso 1 1 calc R U . . .
H22C H 0.670896 1.200712 0.326115 0.041 Uiso 1 1 calc R U . . .
C23 C 0.81066(5) 0.54621(13) 0.19385(8) 0.0202(2) Uani 1 1 d . . . . .
C24 C 0.81598(5) 0.38569(13) 0.19102(7) 0.0206(2) Uani 1 1 d . . . . .
C25 C 0.87132(5) 0.31329(13) 0.22746(8) 0.0215(2) Uani 1 1 d . . . . .
C26 C 0.87716(6) 0.15864(14) 0.22642(9) 0.0282(3) Uani 1 1 d . . . . .
H26 H 0.914697 0.111936 0.251035 0.034 Uiso 1 1 calc R U . . .
C27 C 0.82655(6) 0.06918(15) 0.18819(10) 0.0329(3) Uani 1 1 d . . . . .
H27 H 0.830239 -0.038703 0.187447 0.04 Uiso 1 1 calc R U . . .
C28 C 0.77222(6) 0.13474(15) 0.15212(9) 0.0317(3) Uani 1 1 d . . . . .
H28 H 0.73886 0.071892 0.126426 0.038 Uiso 1 1 calc R U . . .
C29 C 0.76511(5) 0.29549(14) 0.15266(8) 0.0247(2) Uani 1 1 d . . . . .
C30 C 0.70992(5) 0.37165(16) 0.11851(8) 0.0295(3) Uani 1 1 d . . . . .
H30 H 0.675084 0.313954 0.092826 0.035 Uiso 1 1 calc R U . . .
C31 C 0.70650(5) 0.52732(16) 0.12229(9) 0.0299(3) Uani 1 1 d . . . . .
H31 H 0.669161 0.575872 0.099154 0.036 Uiso 1 1 calc R U . . .
C32 C 0.75727(5) 0.61753(15) 0.15984(8) 0.0260(2) Uani 1 1 d . . . . .
H32 H 0.754357 0.725536 0.16141 0.031 Uiso 1 1 calc R U . . .
C33 C 0.96203(5) 0.79870(13) 0.31267(9) 0.0262(2) Uani 1 1 d . . . . .
H33A H 0.953157 0.842139 0.247779 0.039 Uiso 1 1 calc R U . . .
H33B H 1.000703 0.836679 0.348247 0.039 Uiso 1 1 calc R U . . .
H33C H 0.930901 0.828744 0.346143 0.039 Uiso 1 1 calc R U . . .
B1 B 0.51962(5) 0.81248(14) 0.51318(9) 0.0183(2) Uani 1 1 d . . . . .
B2 B 0.75580(5) 0.91361(14) 0.39716(9) 0.0198(2) Uani 1 1 d . . . . .
B3 B 0.91412(5) 0.55795(15) 0.26763(9) 0.0202(2) 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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.009 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
-1 -2 -8 0.0613
-1 4 -5 0.0748
0 4 6 0.0455
1 -5 5 0.045
15 0 -4 0.0088
-15 0 4 0.0083
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
B1 O1 C1 119.87(9) . . ?
B1 O2 C3 119.57(8) . . ?
B1 O3 C11 120.32(9) . . ?
B2 O4 C12 119.43(9) . . ?
B2 O5 C14 119.61(9) . . ?
B2 O6 C22 120.43(9) . . ?
B3 O7 C23 119.16(9) . . ?
B3 O8 C25 119.66(9) . . ?
B3 O9 C33 119.75(9) . . ?
C10 C1 O1 120.14(9) . . ?
C10 C1 C2 121.22(10) . . ?
O1 C1 C2 118.63(9) . . ?
C1 C2 C3 120.49(10) . . ?
C1 C2 C7 119.94(10) . . ?
C3 C2 C7 119.54(10) . . ?
C4 C3 O2 119.59(10) . . ?
C4 C3 C2 121.25(10) . . ?
O2 C3 C2 119.16(9) . . ?
C3 C4 C5 119.26(10) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C6 C5 C4 121.39(10) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C5 C6 C7 120.22(10) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C2 C7 C8 117.93(10) . . ?
C2 C7 C6 118.34(10) . . ?
C8 C7 C6 123.70(10) . . ?
C9 C8 C7 120.50(10) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.8 . . ?
C8 C9 C10 121.57(10) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 H9 119.2 . . ?
C1 C10 C9 118.83(10) . . ?
C1 C10 H10 120.6 . . ?
C9 C10 H10 120.6 . . ?
O3 C11 H11A 109.5 . . ?
O3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
O3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C21 C12 O4 119.90(10) . . ?
C21 C12 C13 121.25(10) . . ?
O4 C12 C13 118.84(9) . . ?
C12 C13 C14 120.81(10) . . ?
C12 C13 C18 119.77(10) . . ?
C14 C13 C18 119.41(10) . . ?
C15 C14 O5 119.82(10) . . ?
C15 C14 C13 121.49(10) . . ?
O5 C14 C13 118.68(9) . . ?
C14 C15 C16 119.02(11) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 H15 120.5 . . ?
C17 C16 C15 121.36(11) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C16 C17 C18 120.44(10) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C19 C18 C13 118.23(10) . . ?
C19 C18 C17 123.49(10) . . ?
C13 C18 C17 118.27(10) . . ?
C20 C19 C18 120.23(10) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C21 121.73(10) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 H20 119.1 . . ?
C12 C21 C20 118.77(11) . . ?
C12 C21 H21 120.6 . . ?
C20 C21 H21 120.6 . . ?
O6 C22 H22A 109.5 . . ?
O6 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O6 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C32 C23 O7 119.84(10) . . ?
C32 C23 C24 121.43(10) . . ?
O7 C23 C24 118.73(9) . . ?
C23 C24 C25 120.84(10) . . ?
C23 C24 C29 119.80(10) . . ?
C25 C24 C29 119.35(11) . . ?
C26 C25 O8 119.62(10) . . ?
C26 C25 C24 121.69(11) . . ?
O8 C25 C24 118.69(10) . . ?
C25 C26 C27 118.87(11) . . ?
C25 C26 H26 120.6 . . ?
C27 C26 H26 120.6 . . ?
C28 C27 C26 121.28(12) . . ?
C28 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
C27 C28 C29 120.78(11) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 H28 119.6 . . ?
C24 C29 C28 118.02(11) . . ?
C24 C29 C30 117.93(11) . . ?
C28 C29 C30 124.04(11) . . ?
C31 C30 C29 120.63(11) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C30 C31 C32 121.52(11) . . ?
C30 C31 H31 119.2 . . ?
C32 C31 H31 119.2 . . ?
C23 C32 C31 118.69(11) . . ?
C23 C32 H32 120.7 . . ?
C31 C32 H32 120.7 . . ?
O9 C33 H33A 109.5 . . ?
O9 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
O9 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O3 B1 O2 116.34(10) . . ?
O3 B1 O1 121.40(10) . . ?
O2 B1 O1 122.26(10) . . ?
O6 B2 O5 116.01(10) . . ?
O6 B2 O4 121.39(10) . . ?
O5 B2 O4 122.60(10) . . ?
O9 B3 O8 115.70(10) . . ?
O9 B3 O7 121.41(10) . . ?
O8 B3 O7 122.90(10) . . ?
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
O1 B1 1.3804(14) . ?
O1 C1 1.3813(12) . ?
O2 B1 1.3754(14) . ?
O2 C3 1.3785(13) . ?
O3 B1 1.3485(14) . ?
O3 C11 1.4394(13) . ?
O4 B2 1.3805(14) . ?
O4 C12 1.3818(13) . ?
O5 B2 1.3764(15) . ?
O5 C14 1.3827(13) . ?
O6 B2 1.3441(15) . ?
O6 C22 1.4351(13) . ?
O7 B3 1.3793(14) . ?
O7 C23 1.3833(13) . ?
O8 B3 1.3741(15) . ?
O8 C25 1.3755(13) . ?
O9 B3 1.3449(14) . ?
O9 C33 1.4321(14) . ?
C1 C10 1.3688(15) . ?
C1 C2 1.4133(14) . ?
C2 C3 1.4139(15) . ?
C2 C7 1.4204(15) . ?
C3 C4 1.3642(15) . ?
C4 C5 1.4120(17) . ?
C4 H4 0.95 . ?
C5 C6 1.3714(17) . ?
C5 H5 0.95 . ?
C6 C7 1.4226(15) . ?
C6 H6 0.95 . ?
C7 C8 1.4210(16) . ?
C8 C9 1.3709(16) . ?
C8 H8 0.95 . ?
C9 C10 1.4134(16) . ?
C9 H9 0.95 . ?
C10 H10 0.95 . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 C21 1.3682(15) . ?
C12 C13 1.4130(15) . ?
C13 C14 1.4142(15) . ?
C13 C18 1.4201(15) . ?
C14 C15 1.3646(16) . ?
C15 C16 1.4119(16) . ?
C15 H15 0.95 . ?
C16 C17 1.3710(17) . ?
C16 H16 0.95 . ?
C17 C18 1.4202(17) . ?
C17 H17 0.95 . ?
C18 C19 1.4191(16) . ?
C19 C20 1.3706(17) . ?
C19 H19 0.95 . ?
C20 C21 1.4136(16) . ?
C20 H20 0.95 . ?
C21 H21 0.95 . ?
C22 H22A 0.98 . ?
C22 H22B 0.98 . ?
C22 H22C 0.98 . ?
C23 C32 1.3679(15) . ?
C23 C24 1.4141(16) . ?
C24 C25 1.4147(16) . ?
C24 C29 1.4182(15) . ?
C25 C26 1.3631(16) . ?
C26 C27 1.4097(17) . ?
C26 H26 0.95 . ?
C27 C28 1.3687(19) . ?
C27 H27 0.95 . ?
C28 C29 1.4192(18) . ?
C28 H28 0.95 . ?
C29 C30 1.4218(17) . ?
C30 C31 1.3691(19) . ?
C30 H30 0.95 . ?
C31 C32 1.4143(17) . ?
C31 H31 0.95 . ?
C32 H32 0.95 . ?
C33 H33A 0.98 . ?
C33 H33B 0.98 . ?
C33 H33C 0.98 . ?
