#------------------------------------------------------------------------------
#$Date: 2016-03-21 19:10:27 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178838 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/92/4109227.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_4109227
loop_
_publ_author_name
'Sergiy V. Rosokha'
'Jay K. Kochi'
_publ_section_title
;
 Continuum of Outer- and Inner-Sphere Mechanisms for Organic Electron
 Transfer. Steric Modulation of the Precursor Complex in Paramagnetic
 (Ion-Radical) Self-Exchanges
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3683
_journal_page_last               3697
_journal_paper_doi               10.1021/ja069149m
_journal_volume                  129
_journal_year                    2007
_chemical_formula_moiety         'C13 H36 B11, C16 H26 O2'
_chemical_formula_sum            'C29 H62 B11 O2'
_chemical_formula_weight         561.70
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.772(9)
_cell_angle_beta                 106.409(8)
_cell_angle_gamma                95.298(9)
_cell_formula_units_Z            1
_cell_length_a                   9.466(4)
_cell_length_b                   9.920(4)
_cell_length_c                   10.639(5)
_cell_measurement_reflns_used    2196
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      17.20
_cell_measurement_theta_min      2.88
_cell_volume                     901.0(7)
_computing_cell_refinement       'SAINT V6.28 (BrukerAXS, 1997-2001)'
_computing_data_collection       'SMART V5.630 (BrukerAXS, 1997-2001)'
_computing_data_reduction        'SAINT & SADABS V2.06 (Sheldrick, 2000)'
_computing_molecular_graphics    'XP V5.06 (BrukerAXS, 1997-99)'
_computing_publication_material  'SHELXL-93, XCIF V5.05 (BrukerAXS, 1997-99)'
_computing_structure_refinement  'SHELXTL v. 6.14 (Sheldrick, 2001)'
_computing_structure_solution    'SHELXTL v. 6.14 (Sheldrick, 2001)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device       'Siemens SMART'
_diffrn_measurement_method
;
ω-scan, frame range 0.3 deg, hemisphere
;
_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  0.0603
_diffrn_reflns_av_sigmaI/netI    0.0779
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13392
_diffrn_reflns_theta_full        30.57
_diffrn_reflns_theta_max         30.57
_diffrn_reflns_theta_min         2.11
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.057
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.035
_exptl_crystal_description       plate
_exptl_crystal_F_000             307
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.367
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.231
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         5278
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.231
_refine_ls_R_factor_all          0.1122
_refine_ls_R_factor_gt           0.0709
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0700P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1749
_refine_ls_wR_factor_ref         0.1955
_reflns_number_gt                3290
_reflns_number_total             5278
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja069149msi20061220_055513.cif
_cod_data_source_block           alm02
_cod_database_code               4109227
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 1.13004(14) 0.78337(13) 0.05367(13) 0.0364(3) Uani 1 1 d . . .
C1 C 0.90363(18) 1.05060(18) 0.07169(17) 0.0276(4) Uani 1 1 d . . .
H1 H 0.8378 1.0888 0.1195 0.033 Uiso 1 1 calc R . .
C2 C 0.96551(17) 0.93881(17) 0.09891(16) 0.0249(4) Uani 1 1 d . . .
C3 C 1.06618(18) 0.88840(17) 0.02488(17) 0.0259(4) Uani 1 1 d . . .
C4 C 1.2316(3) 0.7234(2) -0.0165(3) 0.0535(6) Uani 1 1 d . . .
H4A H 1.1784 0.6827 -0.1165 0.080 Uiso 1 1 calc R . .
H4B H 1.2690 0.6478 0.0184 0.080 Uiso 1 1 calc R . .
H4C H 1.3161 0.7989 0.0011 0.080 Uiso 1 1 calc R . .
C5 C 0.92916(19) 0.87126(18) 0.20153(18) 0.0304(4) Uani 1 1 d . . .
C6 C 1.0716(2) 0.8937(2) 0.32507(19) 0.0404(5) Uani 1 1 d . . .
H6A H 1.1472 0.8474 0.2915 0.061 Uiso 1 1 calc R . .
H6B H 1.0471 0.8514 0.3907 0.061 Uiso 1 1 calc R . .
H6C H 1.1113 0.9966 0.3716 0.061 Uiso 1 1 calc R . .
C7 C 0.8638(2) 0.7103(2) 0.1284(2) 0.0418(5) Uani 1 1 d . . .
H7A H 0.7749 0.6973 0.0485 0.063 Uiso 1 1 calc R . .
H7B H 0.8358 0.6694 0.1935 0.063 Uiso 1 1 calc R . .
H7C H 0.9392 0.6617 0.0967 0.063 Uiso 1 1 calc R . .
C8 C 0.8147(3) 0.9420(3) 0.2601(2) 0.0517(6) Uani 1 1 d . . .
H8A H 0.8545 1.0448 0.3071 0.078 Uiso 1 1 calc R . .
H8B H 0.7945 0.8985 0.3266 0.078 Uiso 1 1 calc R . .
H8C H 0.7214 0.9282 0.1843 0.078 Uiso 1 1 calc R . .
B1 B 0.4178(2) 0.3416(2) 0.3735(2) 0.0282(4) Uani 1 1 d . . .
B2 B 0.5149(2) 0.4846(2) 0.3417(2) 0.0272(4) Uani 1 1 d . . .
B3 B 0.4945(2) 0.6480(2) 0.4518(2) 0.0277(4) Uani 1 1 d . . .
B4 B 0.3841(8) 0.6085(8) 0.5528(7) 0.0123(13) Uani 0.50 1 d P . 1
C9B C 0.2712(13) 0.7033(10) 0.6040(13) 0.043(3) Uani 0.50 1 d P A 1
H9B1 H 0.2174 0.7383 0.5302 0.064 Uiso 0.50 1 calc PR A 1
H9B2 H 0.3277 0.7850 0.6868 0.064 Uiso 0.50 1 calc PR A 1
H9B3 H 0.1990 0.6447 0.6265 0.064 Uiso 0.50 1 calc PR A 1
C15 C 0.3888(12) 0.5995(12) 0.5460(11) 0.054(3) Uani 0.50 1 d P . 2
C9A C 0.2842(13) 0.7068(12) 0.5976(14) 0.049(3) Uani 0.50 1 d P B 2
H9A1 H 0.2971 0.7204 0.6954 0.073 Uiso 0.50 1 calc PR B 2
H9A2 H 0.1790 0.6660 0.5417 0.073 Uiso 0.50 1 calc PR B 2
H9A3 H 0.3126 0.7995 0.5871 0.073 Uiso 0.50 1 calc PR B 2
B5 B 0.3379(2) 0.4175(2) 0.5019(2) 0.0268(4) Uani 1 1 d . . .
B6 B 0.3417(2) 0.4988(2) 0.3747(2) 0.0261(4) Uani 1 1 d . . .
C10 C 0.1817(2) 0.3425(2) 0.5045(2) 0.0411(5) Uani 1 1 d . . .
H10A H 0.1139 0.2962 0.4092 0.062 Uiso 1 1 calc R . .
H10B H 0.1362 0.4152 0.5552 0.062 Uiso 1 1 calc R . .
H10C H 0.1997 0.2704 0.5506 0.062 Uiso 1 1 calc R . .
C11 C 0.3426(2) 0.1909(2) 0.2541(2) 0.0451(5) Uani 1 1 d . . .
H11A H 0.3646 0.1914 0.1696 0.068 Uiso 1 1 calc R . .
H11B H 0.2338 0.1747 0.2350 0.068 Uiso 1 1 calc R . .
H11C H 0.3832 0.1140 0.2845 0.068 Uiso 1 1 calc R . .
C12 C 0.5314(2) 0.4689(2) 0.19145(19) 0.0396(5) Uani 1 1 d . . .
H12A H 0.4669 0.5257 0.1478 0.059 Uiso 1 1 calc R . .
H12B H 0.5012 0.3679 0.1328 0.059 Uiso 1 1 calc R . .
H12C H 0.6360 0.5036 0.2025 0.059 Uiso 1 1 calc R . .
C13 C 0.4885(2) 0.7877(2) 0.4073(2) 0.0467(5) Uani 1 1 d . . .
H13A H 0.5900 0.8444 0.4391 0.070 Uiso 1 1 calc R . .
H13B H 0.4246 0.8453 0.4494 0.070 Uiso 1 1 calc R . .
H13C H 0.4470 0.7598 0.3060 0.070 Uiso 1 1 calc R . .
C14 C 0.1909(2) 0.4983(2) 0.2599(2) 0.0391(5) Uani 1 1 d . . .
H14A H 0.1210 0.5402 0.3054 0.059 Uiso 1 1 calc R . .
H14B H 0.1451 0.3995 0.1998 0.059 Uiso 1 1 calc R . .
H14C H 0.2138 0.5550 0.2040 0.059 Uiso 1 1 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 0.0033 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'
O O 0.0106 0.0060 '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
C3 O1 C4 120.59(14) . .
C2 C1 C3 122.51(16) . 2_775
C2 C1 H1 118.7 . .
C3 C1 H1 118.7 2_775 .
C1 C2 C3 115.71(14) . .
C1 C2 C5 122.05(15) . .
C3 C2 C5 122.23(15) . .
O1 C3 C1 122.09(15) . 2_775
O1 C3 C2 116.14(14) . .
C1 C3 C2 121.76(15) 2_775 .
O1 C4 H4A 109.5 . .
O1 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
O1 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C8 C5 C2 110.87(14) . .
C8 C5 C7 108.37(16) . .
C2 C5 C7 110.15(14) . .
C8 C5 C6 107.16(16) . .
C2 C5 C6 110.02(14) . .
C7 C5 C6 110.22(15) . .
C5 C6 H6A 109.5 . .
C5 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C5 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C5 C7 H7A 109.5 . .
C5 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C5 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C5 C8 H8A 109.5 . .
C5 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C5 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C11 B1 C15 124.0(4) . 2_666
C11 B1 B5 122.41(15) . .
C15 B1 B5 105.1(4) 2_666 .
C11 B1 B4 120.3(3) . 2_666
C15 B1 B4 3.7(7) 2_666 2_666
B5 B1 B4 108.5(3) . 2_666
C11 B1 B6 122.19(15) . .
C15 B1 B6 105.7(4) 2_666 .
B5 B1 B6 60.08(11) . .
B4 B1 B6 108.7(3) 2_666 .
C11 B1 B3 121.25(15) . 2_666
C15 B1 B3 58.8(4) 2_666 2_666
B5 B1 B3 59.85(11) . 2_666
B4 B1 B3 60.5(3) 2_666 2_666
B6 B1 B3 108.23(14) . 2_666
C11 B1 B2 121.55(16) . .
C15 B1 B2 59.3(4) 2_666 .
B5 B1 B2 107.90(14) . .
B4 B1 B2 60.2(2) 2_666 .
B6 B1 B2 60.03(11) . .
B3 B1 B2 108.22(13) 2_666 .
C12 B2 C15 124.2(4) . 2_666
C12 B2 B3 122.15(15) . .
C15 B2 B3 104.9(4) 2_666 .
C12 B2 B5 121.75(15) . 2_666
C15 B2 B5 58.1(3) 2_666 2_666
B3 B2 B5 59.72(11) . 2_666
C12 B2 B6 122.37(15) . .
C15 B2 B6 105.5(4) 2_666 .
B3 B2 B6 60.43(11) . .
B5 B2 B6 107.81(14) 2_666 .
C12 B2 B1 121.95(15) . .
C15 B2 B1 59.3(4) 2_666 .
B3 B2 B1 107.92(14) . .
B5 B2 B1 107.34(14) 2_666 .
B6 B2 B1 59.73(11) . .
C12 B2 B4 120.7(3) . 2_666
C15 B2 B4 3.7(7) 2_666 2_666
B3 B2 B4 108.4(3) . 2_666
B5 B2 B4 60.2(2) 2_666 2_666
B6 B2 B4 108.0(3) . 2_666
B1 B2 B4 59.6(2) . 2_666
C13 B3 C15 124.1(4) . .
C13 B3 B5 122.26(15) . 2_666
C15 B3 B5 105.6(4) . 2_666
C13 B3 B2 121.87(16) . .
C15 B3 B2 105.3(4) . .
B5 B3 B2 60.41(11) 2_666 .
C13 B3 B1 121.55(15) . 2_666
C15 B3 B1 59.7(3) . 2_666
B5 B3 B1 59.62(11) 2_666 2_666
B2 B3 B1 108.24(14) . 2_666
C13 B3 B6 121.56(15) . .
C15 B3 B6 58.2(3) . .
B5 B3 B6 108.11(14) 2_666 .
B2 B3 B6 60.12(11) . .
B1 B3 B6 107.98(13) 2_666 .
C13 B3 B4 121.0(3) . .
C15 B3 B4 3.3(6) . .
B5 B3 B4 107.6(3) 2_666 .
B2 B3 B4 108.6(3) . .
B1 B3 B4 59.7(2) 2_666 .
B6 B3 B4 60.4(2) . .
C9B B4 B1 123.6(6) . 2_666
C9B B4 B2 119.9(6) . 2_666
B1 B4 B2 60.2(2) 2_666 2_666
C9B B4 B5 119.6(6) . .
B1 B4 B5 107.3(5) 2_666 .
B2 B4 B5 59.7(3) 2_666 .
C9B B4 B3 125.1(6) . .
B1 B4 B3 59.8(3) 2_666 .
B2 B4 B3 107.7(5) 2_666 .
B5 B4 B3 106.7(5) . .
C9B B4 B6 122.1(6) . .
B1 B4 B6 107.5(5) 2_666 .
B2 B4 B6 107.3(5) 2_666 .
B5 B4 B6 59.1(3) . .
B3 B4 B6 59.7(3) . .
C9A C15 B6 120.5(8) . .
C9A C15 B5 121.7(8) . .
B6 C15 B5 62.3(4) . .
C9A C15 B3 117.6(8) . .
B6 C15 B3 62.5(4) . .
B5 C15 B3 112.9(7) . .
C9A C15 B1 116.4(7) . 2_666
B6 C15 B1 112.9(7) . 2_666
B5 C15 B1 112.1(6) . 2_666
B3 C15 B1 61.5(4) . 2_666
C9A C15 B2 118.6(8) . 2_666
B6 C15 B2 113.1(6) . 2_666
B5 C15 B2 61.8(4) . 2_666
B3 C15 B2 112.1(6) . 2_666
B1 C15 B2 61.4(4) 2_666 2_666
C15 C9A H9A1 109.5 . .
C15 C9A H9A2 109.5 . .
H9A1 C9A H9A2 109.5 . .
C15 C9A H9A3 109.5 . .
H9A1 C9A H9A3 109.5 . .
H9A2 C9A H9A3 109.5 . .
C10 B5 C15 122.7(4) . .
C10 B5 B1 122.34(15) . .
C15 B5 B1 106.0(4) . .
C10 B5 B3 122.55(15) . 2_666
C15 B5 B3 106.5(4) . 2_666
B1 B5 B3 60.53(11) . 2_666
C10 B5 B6 120.50(15) . .
C15 B5 B6 58.8(4) . .
B1 B5 B6 60.34(11) . .
B3 B5 B6 108.98(14) 2_666 .
C10 B5 B2 121.13(16) . 2_666
C15 B5 B2 60.0(4) . 2_666
B1 B5 B2 108.53(13) . 2_666
B3 B5 B2 59.87(11) 2_666 2_666
B6 B5 B2 108.88(13) . 2_666
C10 B5 B4 119.9(3) . .
C15 B5 B4 3.0(7) . .
B1 B5 B4 108.9(3) . .
B3 B5 B4 108.4(3) 2_666 .
B6 B5 B4 60.7(2) . .
B2 B5 B4 60.1(2) 2_666 .
C14 B6 C15 123.1(4) . .
C14 B6 B5 120.96(14) . .
C15 B6 B5 58.9(4) . .
C14 B6 B1 122.43(15) . .
C15 B6 B1 105.4(4) . .
B5 B6 B1 59.58(11) . .
C14 B6 B2 123.26(15) . .
C15 B6 B2 105.6(4) . .
B5 B6 B2 107.68(13) . .
B1 B6 B2 60.24(11) . .
C14 B6 B3 122.38(15) . .
C15 B6 B3 59.3(4) . .
B5 B6 B3 107.59(13) . .
B1 B6 B3 107.54(13) . .
B2 B6 B3 59.45(11) . .
C14 B6 B4 120.6(3) . .
C15 B6 B4 2.6(6) . .
B5 B6 B4 60.1(2) . .
B1 B6 B4 107.8(3) . .
B2 B6 B4 107.6(3) . .
B3 B6 B4 59.9(2) . .
B5 C10 H10A 109.5 . .
B5 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
B5 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
B1 C11 H11A 109.5 . .
B1 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
B1 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
B2 C12 H12A 109.5 . .
B2 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
B2 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
B3 C13 H13A 109.5 . .
B3 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
B3 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
B6 C14 H14A 109.5 . .
B6 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
B6 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C3 1.3194(19) .
O1 C4 1.446(2) .
C1 C2 1.366(2) .
C1 C3 1.413(2) 2_775
C1 H1 0.9500 .
C2 C3 1.436(2) .
C2 C5 1.533(2) .
C3 C1 1.413(2) 2_775
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 C8 1.525(3) .
C5 C7 1.538(2) .
C5 C6 1.540(3) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
B1 C11 1.597(3) .
B1 C15 1.747(11) 2_666
B1 B5 1.761(3) .
B1 B4 1.775(7) 2_666
B1 B6 1.775(3) .
B1 B3 1.777(3) 2_666
B1 B2 1.784(3) .
B2 C12 1.614(3) .
B2 C15 1.747(11) 2_666
B2 B3 1.768(3) .
B2 B5 1.778(3) 2_666
B2 B6 1.780(3) .
B2 B4 1.784(7) 2_666
B3 C13 1.589(3) .
B3 C15 1.731(12) .
B3 B5 1.766(3) 2_666
B3 B1 1.777(3) 2_666
B3 B6 1.786(3) .
B3 B4 1.789(8) .
B4 C9B 1.594(13) .
B4 B1 1.775(7) 2_666
B4 B2 1.784(7) 2_666
B4 B5 1.788(8) .
B4 B6 1.799(8) .
C9B H9B1 0.9800 .
C9B H9B2 0.9800 .
C9B H9B3 0.9800 .
C15 C9A 1.606(16) .
C15 B6 1.711(11) .
C15 B5 1.713(11) .
C15 B1 1.747(11) 2_666
C15 B2 1.747(11) 2_666
C9A H9A1 0.9800 .
C9A H9A2 0.9800 .
C9A H9A3 0.9800 .
B5 C10 1.603(3) .
B5 B3 1.765(3) 2_666
B5 B6 1.770(3) .
B5 B2 1.778(3) 2_666
B6 C14 1.594(3) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
