#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:04:00 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178883 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/12/4111283.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_4111283
loop_
_publ_author_name
'Jian-Ming Lü'
'Sergiy V. Rosokha'
'Ivan S. Neretin'
'Jay K. Kochi'
_publ_section_title
;
 Quinones as Electron Acceptors. X-Ray Structures, Spectral (EPR, UV-vis)
 Characteristics and Electron-Transfer Reactivities of Their Reduced Anion
 Radicals as Separated vs Contact Ion Pairs
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16708
_journal_page_last               16719
_journal_paper_doi               10.1021/ja066471o
_journal_volume                  128
_journal_year                    2006
_chemical_formula_moiety         'C18 H36 K N2 O6, C6 H4 O2'
_chemical_formula_sum            'C24 H40 K N2 O8'
_chemical_formula_weight         523.68
_chemical_name_common            '[Crypt K]+ BQ-'
_chemical_name_systematic
; 
 2,2,2-Cryptand potassium benzoquinonide
;
_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                91.18(14)
_cell_angle_beta                 99.91(17)
_cell_angle_gamma                92.50(18)
_cell_formula_units_Z            2
_cell_length_a                   9.178(18)
_cell_length_b                   11.08(3)
_cell_length_c                   13.54(3)
_cell_measurement_reflns_used    44
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      20.42
_cell_measurement_theta_min      3.93
_cell_volume                     1355(5)
_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. 6.12 (Sheldrick, 2001)'
_computing_structure_solution    'SHELXTL v. 6.12 (Sheldrick, 2001)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.976
_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  0.0770
_diffrn_reflns_av_sigmaI/netI    0.0881
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20203
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         30.08
_diffrn_reflns_theta_min         1.53
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.244
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_description       needle
_exptl_crystal_F_000             562
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.863
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         7756
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.863
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_gt           0.0464
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0306P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0872
_refine_ls_wR_factor_ref         0.0952
_reflns_number_gt                4818
_reflns_number_total             7756
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja066471osi20060907_103851.cif
_cod_data_source_block           lu4
_cod_database_code               4111283
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
K1 K 0.97957(3) 0.45877(3) 0.24098(2) 0.02588(9) Uani 1 1 d .
N1 N 0.87721(13) 0.70766(11) 0.27981(9) 0.0291(3) Uani 1 1 d .
N2 N 1.07978(13) 0.21164(12) 0.20356(9) 0.0306(3) Uani 1 1 d .
O1 O 0.45129(14) 0.23971(10) 0.48487(8) 0.0424(3) Uani 1 1 d .
O2 O 0.56003(14) 0.16560(12) -0.13425(9) 0.0525(4) Uani 1 1 d .
O11 O 0.80542(11) 0.58293(11) 0.08135(8) 0.0364(3) Uani 1 1 d .
O12 O 0.85745(12) 0.33069(11) 0.06574(8) 0.0365(3) Uani 1 1 d .
O21 O 0.77543(11) 0.48767(10) 0.36932(7) 0.0306(3) Uani 1 1 d .
O22 O 0.92228(11) 0.26704(9) 0.36754(8) 0.0321(3) Uani 1 1 d .
O31 O 1.18769(10) 0.64287(9) 0.31070(8) 0.0292(2) Uani 1 1 d .
O32 O 1.28537(10) 0.42630(9) 0.23619(7) 0.0276(2) Uani 1 1 d .
C1 C 0.47283(16) 0.12767(14) 0.49226(12) 0.0284(3) Uani 1 1 d .
C2 C 0.49183(16) 0.06789(14) 0.58695(11) 0.0274(3) Uani 1 1 d .
H2A H 0.4860 0.1133 0.6463 0.033 Uiso 1 1 calc R
C3 C 0.51775(16) -0.05106(14) 0.59349(11) 0.0287(3) Uani 1 1 d .
H3A H 0.5304 -0.0859 0.6578 0.034 Uiso 1 1 calc R
C4 C 0.53165(17) 0.08808(15) -0.07195(13) 0.0346(4) Uani 1 1 d .
C5 C 0.46733(17) -0.02994(15) -0.10168(12) 0.0344(4) Uani 1 1 d .
H5A H 0.4443 -0.0510 -0.1712 0.041 Uiso 1 1 calc R
C6 C 0.43801(17) -0.11275(15) -0.03454(13) 0.0358(4) Uani 1 1 d .
H6A H 0.3959 -0.1899 -0.0587 0.043 Uiso 1 1 calc R
C11 C 0.82560(19) 0.76423(16) 0.18367(12) 0.0389(4) Uani 1 1 d .
H11A H 0.9126 0.7906 0.1539 0.047 Uiso 1 1 calc R
H11B H 0.7720 0.8371 0.1962 0.047 Uiso 1 1 calc R
C12 C 0.72507(19) 0.68123(17) 0.10942(13) 0.0428(4) Uani 1 1 d .
H12A H 0.6407 0.6502 0.1399 0.051 Uiso 1 1 calc R
H12B H 0.6852 0.7265 0.0492 0.051 Uiso 1 1 calc R
C13 C 0.71124(18) 0.49780(17) 0.01657(13) 0.0437(5) Uani 1 1 d .
H13A H 0.6593 0.5398 -0.0422 0.052 Uiso 1 1 calc R
H13B H 0.6356 0.4620 0.0528 0.052 Uiso 1 1 calc R
C14 C 0.7977(2) 0.40088(17) -0.01786(12) 0.0436(5) Uani 1 1 d .
H14A H 0.7332 0.3484 -0.0690 0.052 Uiso 1 1 calc R
H14B H 0.8791 0.4367 -0.0488 0.052 Uiso 1 1 calc R
C15 C 0.92624(19) 0.22743(17) 0.03444(13) 0.0430(5) Uani 1 1 d .
H15A H 1.0138 0.2532 0.0051 0.052 Uiso 1 1 calc R
H15B H 0.8560 0.1806 -0.0176 0.052 Uiso 1 1 calc R
C16 C 0.97302(18) 0.14976(16) 0.12302(13) 0.0396(4) Uani 1 1 d .
H16A H 0.8841 0.1228 0.1504 0.048 Uiso 1 1 calc R
H16B H 1.0177 0.0768 0.1000 0.048 Uiso 1 1 calc R
C21 C 0.75652(17) 0.69973(15) 0.33837(12) 0.0327(4) Uani 1 1 d .
H21A H 0.6618 0.6823 0.2919 0.039 Uiso 1 1 calc R
H21B H 0.7503 0.7791 0.3720 0.039 Uiso 1 1 calc R
C22 C 0.77538(17) 0.60426(15) 0.41626(12) 0.0327(4) Uani 1 1 d .
H22A H 0.8699 0.6207 0.4632 0.039 Uiso 1 1 calc R
H22B H 0.6936 0.6063 0.4553 0.039 Uiso 1 1 calc R
C23 C 0.76391(18) 0.39449(15) 0.43950(12) 0.0351(4) Uani 1 1 d .
H23A H 0.6671 0.3969 0.4622 0.042 Uiso 1 1 calc R
H23B H 0.8429 0.4081 0.4989 0.042 Uiso 1 1 calc R
C24 C 0.77793(17) 0.27458(15) 0.39240(13) 0.0367(4) Uani 1 1 d .
H24A H 0.7610 0.2102 0.4393 0.044 Uiso 1 1 calc R
H24B H 0.7023 0.2627 0.3309 0.044 Uiso 1 1 calc R
C25 C 0.9528(2) 0.14660(15) 0.34367(14) 0.0416(4) Uani 1 1 d .
H25A H 0.8683 0.1090 0.2959 0.050 Uiso 1 1 calc R
H25B H 0.9666 0.0987 0.4053 0.050 Uiso 1 1 calc R
C26 C 1.09104(19) 0.14637(15) 0.29753(13) 0.0384(4) Uani 1 1 d .
H26A H 1.1746 0.1833 0.3464 0.046 Uiso 1 1 calc R
H26B H 1.1140 0.0616 0.2845 0.046 Uiso 1 1 calc R
C31 C 1.00303(17) 0.77907(15) 0.33793(13) 0.0351(4) Uani 1 1 d .
H31A H 1.0149 0.7552 0.4088 0.042 Uiso 1 1 calc R
H31B H 0.9796 0.8655 0.3357 0.042 Uiso 1 1 calc R
C32 C 1.14766(17) 0.76527(15) 0.30201(14) 0.0364(4) Uani 1 1 d .
H32A H 1.1380 0.7890 0.2312 0.044 Uiso 1 1 calc R
H32B H 1.2257 0.8187 0.3427 0.044 Uiso 1 1 calc R
C33 C 1.33868(15) 0.63013(14) 0.30065(11) 0.0284(3) Uani 1 1 d .
H33A H 1.4041 0.6809 0.3526 0.034 Uiso 1 1 calc R
H33B H 1.3543 0.6577 0.2340 0.034 Uiso 1 1 calc R
C34 C 1.37661(16) 0.50101(14) 0.31195(11) 0.0285(4) Uani 1 1 d .
H34A H 1.4820 0.4929 0.3067 0.034 Uiso 1 1 calc R
H34B H 1.3623 0.4741 0.3791 0.034 Uiso 1 1 calc R
C35 C 1.33602(16) 0.30686(14) 0.23843(13) 0.0333(4) Uani 1 1 d .
H35A H 1.3507 0.2783 0.3081 0.040 Uiso 1 1 calc R
H35B H 1.4322 0.3062 0.2148 0.040 Uiso 1 1 calc R
C36 C 1.22414(17) 0.22369(15) 0.17205(12) 0.0345(4) Uani 1 1 d .
H36A H 1.2100 0.2541 0.1029 0.041 Uiso 1 1 calc R
H36B H 1.2650 0.1426 0.1702 0.041 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'
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'
K K 0.2009 0.2494 '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
O31 K1 O12 140.96(11) . .
O31 K1 O21 101.15(15) . .
O12 K1 O21 112.30(15) . .
O31 K1 O22 120.59(16) . .
O12 K1 O22 93.89(18) . .
O21 K1 O22 60.63(15) . .
O31 K1 O32 60.26(15) . .
O12 K1 O32 98.80(17) . .
O21 K1 O32 143.45(10) . .
O22 K1 O32 99.89(17) . .
O31 K1 O11 98.88(18) . .
O12 K1 O11 60.95(16) . .
O21 K1 O11 93.13(16) . .
O22 K1 O11 134.94(12) . .
O32 K1 O11 119.38(15) . .
O31 K1 N2 119.47(16) . .
O12 K1 N2 60.30(15) . .
O21 K1 N2 119.11(14) . .
O22 K1 N2 60.02(15) . .
O32 K1 N2 60.54(16) . .
O11 K1 N2 120.04(15) . .
O31 K1 N1 60.72(16) . .
O12 K1 N1 119.81(15) . .
O21 K1 N1 60.50(13) . .
O22 K1 N1 119.59(15) . .
O32 K1 N1 119.72(16) . .
O11 K1 N1 60.15(15) . .
N2 K1 N1 179.61(18) . .
C31 N1 C21 108.96(19) . .
C31 N1 C11 110.5(2) . .
C21 N1 C11 109.74(19) . .
C31 N1 K1 108.04(19) . .
C21 N1 K1 110.18(17) . .
C11 N1 K1 109.39(18) . .
C36 N2 C26 110.6(2) . .
C36 N2 C16 109.2(2) . .
C26 N2 C16 111.3(2) . .
C36 N2 K1 108.46(19) . .
C26 N2 K1 107.87(17) . .
C16 N2 K1 109.38(19) . .
C12 O11 C13 111.3(2) . .
C12 O11 K1 116.84(17) . .
C13 O11 K1 109.8(2) . .
C15 O12 C14 111.4(2) . .
C15 O12 K1 120.64(17) . .
C14 O12 K1 116.36(19) . .
C22 O21 C23 110.8(2) . .
C22 O21 K1 116.52(16) . .
C23 O21 K1 116.89(17) . .
C25 O22 C24 111.7(2) . .
C25 O22 K1 120.56(17) . .
C24 O22 K1 110.29(18) . .
C32 O31 C33 111.5(2) . .
C32 O31 K1 119.68(18) . .
C33 O31 K1 119.52(17) . .
C35 O32 C34 110.2(2) . .
C35 O32 K1 118.51(18) . .
C34 O32 K1 110.35(18) . .
O1 C1 C3 122.29(19) . 2_656
O1 C1 C2 122.66(19) . .
C3 C1 C2 115.0(2) 2_656 .
C3 C2 C1 121.74(19) . .
C3 C2 H2A 119.1 . .
C1 C2 H2A 119.1 . .
C2 C3 C1 123.21(19) . 2_656
C2 C3 H3A 118.4 . .
C1 C3 H3A 118.4 2_656 .
O2 C4 C5 122.9(2) . .
O2 C4 C6 122.1(2) . 2_655
C5 C4 C6 115.1(2) . 2_655
C6 C5 C4 122.6(2) . .
C6 C5 H5A 118.7 . .
C4 C5 H5A 118.7 . .
C5 C6 C4 122.4(2) . 2_655
C5 C6 H6A 118.8 . .
C4 C6 H6A 118.8 2_655 .
N1 C11 C12 113.3(2) . .
N1 C11 H11A 108.9 . .
C12 C11 H11A 108.9 . .
N1 C11 H11B 108.9 . .
C12 C11 H11B 108.9 . .
H11A C11 H11B 107.7 . .
O11 C12 C11 109.8(2) . .
O11 C12 H12A 109.7 . .
C11 C12 H12A 109.7 . .
O11 C12 H12B 109.7 . .
C11 C12 H12B 109.7 . .
H12A C12 H12B 108.2 . .
O11 C13 C14 110.8(2) . .
O11 C13 H13A 109.5 . .
C14 C13 H13A 109.5 . .
O11 C13 H13B 109.5 . .
C14 C13 H13B 109.5 . .
H13A C13 H13B 108.1 . .
O12 C14 C13 109.4(2) . .
O12 C14 H14A 109.8 . .
C13 C14 H14A 109.8 . .
O12 C14 H14B 109.8 . .
C13 C14 H14B 109.8 . .
H14A C14 H14B 108.2 . .
O12 C15 C16 109.5(2) . .
O12 C15 H15A 109.8 . .
C16 C15 H15A 109.8 . .
O12 C15 H15B 109.8 . .
C16 C15 H15B 109.8 . .
H15A C15 H15B 108.2 . .
N2 C16 C15 113.5(2) . .
N2 C16 H16A 108.9 . .
C15 C16 H16A 108.9 . .
N2 C16 H16B 108.9 . .
C15 C16 H16B 108.9 . .
H16A C16 H16B 107.7 . .
N1 C21 C22 113.6(2) . .
N1 C21 H21A 108.9 . .
C22 C21 H21A 108.9 . .
N1 C21 H21B 108.9 . .
C22 C21 H21B 108.9 . .
H21A C21 H21B 107.7 . .
O21 C22 C21 110.1(2) . .
O21 C22 H22A 109.6 . .
C21 C22 H22A 109.6 . .
O21 C22 H22B 109.6 . .
C21 C22 H22B 109.6 . .
H22A C22 H22B 108.1 . .
O21 C23 C24 110.2(2) . .
O21 C23 H23A 109.6 . .
C24 C23 H23A 109.6 . .
O21 C23 H23B 109.6 . .
C24 C23 H23B 109.6 . .
H23A C23 H23B 108.1 . .
O22 C24 C23 109.8(2) . .
O22 C24 H24A 109.7 . .
C23 C24 H24A 109.7 . .
O22 C24 H24B 109.7 . .
C23 C24 H24B 109.7 . .
H24A C24 H24B 108.2 . .
O22 C25 C26 109.6(2) . .
O22 C25 H25A 109.7 . .
C26 C25 H25A 109.7 . .
O22 C25 H25B 109.7 . .
C26 C25 H25B 109.7 . .
H25A C25 H25B 108.2 . .
N2 C26 C25 113.9(2) . .
N2 C26 H26A 108.8 . .
C25 C26 H26A 108.8 . .
N2 C26 H26B 108.8 . .
C25 C26 H26B 108.8 . .
H26A C26 H26B 107.7 . .
N1 C31 C32 114.6(2) . .
N1 C31 H31A 108.6 . .
C32 C31 H31A 108.6 . .
N1 C31 H31B 108.6 . .
C32 C31 H31B 108.6 . .
H31A C31 H31B 107.6 . .
O31 C32 C31 109.4(2) . .
O31 C32 H32A 109.8 . .
C31 C32 H32A 109.8 . .
O31 C32 H32B 109.8 . .
C31 C32 H32B 109.8 . .
H32A C32 H32B 108.2 . .
O31 C33 C34 109.8(2) . .
O31 C33 H33A 109.7 . .
C34 C33 H33A 109.7 . .
O31 C33 H33B 109.7 . .
C34 C33 H33B 109.7 . .
H33A C33 H33B 108.2 . .
O32 C34 C33 110.6(2) . .
O32 C34 H34A 109.5 . .
C33 C34 H34A 109.5 . .
O32 C34 H34B 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 108.1 . .
O32 C35 C36 109.8(2) . .
O32 C35 H35A 109.7 . .
C36 C35 H35A 109.7 . .
O32 C35 H35B 109.7 . .
C36 C35 H35B 109.7 . .
H35A C35 H35B 108.2 . .
N2 C36 C35 114.6(2) . .
N2 C36 H36A 108.6 . .
C35 C36 H36A 108.6 . .
N2 C36 H36B 108.6 . .
C35 C36 H36B 108.6 . .
H36A C36 H36B 107.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
K1 O31 2.767(7) .
K1 O12 2.775(6) .
K1 O21 2.789(5) .
K1 O22 2.843(6) .
K1 O32 2.857(6) .
K1 O11 2.871(6) .
K1 N2 2.986(7) .
K1 N1 3.016(7) .
N1 C31 1.470(4) .
N1 C21 1.469(3) .
N1 C11 1.469(4) .
N2 C36 1.462(3) .
N2 C26 1.466(3) .
N2 C16 1.470(4) .
O1 C1 1.268(4) .
O2 C4 1.266(3) .
O11 C12 1.422(4) .
O11 C13 1.428(4) .
O12 C15 1.422(4) .
O12 C14 1.430(4) .
O21 C22 1.428(4) .
O21 C23 1.430(3) .
O22 C25 1.417(4) .
O22 C24 1.427(3) .
O31 C32 1.422(4) .
O31 C33 1.428(3) .
O32 C35 1.420(4) .
O32 C34 1.431(4) .
C1 C3 1.440(3) 2_656
C1 C2 1.442(4) .
C2 C3 1.351(4) .
C2 H2A 0.9500 .
C3 C1 1.440(3) 2_656
C3 H3A 0.9500 .
C4 C5 1.431(4) .
C4 C6 1.438(4) 2_655
C5 C6 1.355(3) .
C5 H5A 0.9500 .
C6 C4 1.438(4) 2_655
C6 H6A 0.9500 .
C11 C12 1.509(4) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 C14 1.477(4) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.503(4) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C21 C22 1.503(4) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C24 1.482(4) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 C26 1.508(4) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C31 C32 1.503(4) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 C34 1.491(4) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 C36 1.509(4) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
