#------------------------------------------------------------------------------
#$Date: 2025-08-23 00:12:46 +0300 (Sat, 23 Aug 2025) $
#$Revision: 301866 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/70/7237063.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_7237063
loop_
_publ_author_name
'Ly, Jack T.'
'Lopez, Steven A.'
'Lin, Janice B.'
'Kim, Jae Joon'
'Lee, Hyunbok'
'Burnett, Edmund K.'
'Zhang, Lei'
'Aspuru-Guzik, Alán'
'Houk, K. N.'
'Briseno, Alejandro L.'
_publ_section_title
;
 Oxidation of rubrene, and implications for device stability
;
_journal_issue                   14
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              3757
_journal_paper_doi               10.1039/C7TC05775J
_journal_volume                  6
_journal_year                    2018
_chemical_formula_moiety         'C36 H22 O, 0.5(C6 H14)'
_chemical_formula_sum            'C39 H29 O'
_chemical_formula_weight         513.62
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-2014/7 and CIFFIX'
_audit_update_record
;
2017-07-13 deposited with the CCDC.
2018-01-12 downloaded from the CCDC.
;
_cell_angle_alpha                107.9737(8)
_cell_angle_beta                 106.6706(7)
_cell_angle_gamma                100.7463(8)
_cell_formula_units_Z            2
_cell_length_a                   9.6112(1)
_cell_length_b                   11.7137(2)
_cell_length_c                   13.9270(2)
_cell_measurement_reflns_used    6210
_cell_measurement_temperature    90.0(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     1362.13(4)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 2006)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 2006)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008a)'
_computing_publication_material
'SHELX (Sheldrick, 2008a) and CIFFIX (Parkin, 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2008a)'
_computing_structure_solution    'SHELXT (Sheldrick, 2008a)'
_diffrn_ambient_temperature      90.0(2)
_diffrn_detector_area_resol_mean 9.1
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius KappaCCD diffractometer'
_diffrn_measurement_method       'φ and ω scans at fixed χ = 55°'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_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       -18
_diffrn_reflns_number            34739
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.507
_diffrn_reflns_theta_min         1.654
_diffrn_source                   'fine-focus sealed-tube'
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.841
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008b)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_description       'cut rod'
_exptl_crystal_F_000             542
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.250
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         6261
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0489
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0778P)²+0.2618P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1221
_refine_ls_wR_factor_ref         0.1385
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4675
_reflns_number_total             6261
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7tc05775j2.cif
_cod_data_source_block           k14123u
_cod_original_cell_volume        1362.13(3)
_cod_database_code               7237063
_shelx_shelxl_version_number     2014/7
_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   0.976
_shelx_estimated_absorpt_t_max   0.992
loop_
_space_group_symop_operation_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_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 0.36139(11) 0.54501(9) 0.29645(8) 0.0257(2) Uani 1 1 d . . . . .
C1 C 0.45732(15) 0.56305(12) 0.25676(11) 0.0201(3) Uani 1 1 d . . . . .
C2 C 0.42445(15) 0.59456(12) 0.15776(11) 0.0201(3) Uani 1 1 d . . . . .
C3 C 0.27637(16) 0.54738(13) 0.08131(11) 0.0230(3) Uani 1 1 d . . . . .
H3 H 0.1967 0.5018 0.0951 0.028 Uiso 1 1 calc R U . . .
C4 C 0.24516(17) 0.56702(13) -0.01511(11) 0.0263(3) Uani 1 1 d . . . . .
H4 H 0.1438 0.5368 -0.0666 0.032 Uiso 1 1 calc R U . . .
C5 C 0.36241(17) 0.63079(13) -0.03565(11) 0.0266(3) Uani 1 1 d . . . . .
H5 H 0.3417 0.6412 -0.1028 0.032 Uiso 1 1 calc R U . . .
C6 C 0.51033(17) 0.67988(13) 0.04092(11) 0.0240(3) Uani 1 1 d . . . . .
H6 H 0.5894 0.7244 0.0260 0.029 Uiso 1 1 calc R U . . .
C7 C 0.54296(15) 0.66412(12) 0.13882(11) 0.0201(3) Uani 1 1 d . . . . .
C8 C 0.69595(15) 0.72458(12) 0.23321(11) 0.0191(3) Uani 1 1 d . . . . .
C9 C 0.72505(15) 0.62612(12) 0.27881(10) 0.0185(3) Uani 1 1 d . . . . .
C10 C 0.86617(15) 0.61045(12) 0.28897(10) 0.0192(3) Uani 1 1 d . . . . .
C11 C 0.90511(15) 0.51472(12) 0.32461(10) 0.0196(3) Uani 1 1 d . . . . .
C12 C 1.04674(16) 0.49063(13) 0.33703(11) 0.0245(3) Uani 1 1 d . . . . .
H12 H 1.1213 0.5410 0.3225 0.029 Uiso 1 1 calc R U . . .
C13 C 1.07879(17) 0.39660(14) 0.36950(12) 0.0271(3) Uani 1 1 d . . . . .
H13 H 1.1752 0.3829 0.3780 0.032 Uiso 1 1 calc R U . . .
C14 C 0.96962(17) 0.32014(14) 0.39037(11) 0.0274(3) Uani 1 1 d . . . . .
H14 H 0.9926 0.2550 0.4131 0.033 Uiso 1 1 calc R U . . .
C15 C 0.82987(16) 0.33897(13) 0.37809(11) 0.0235(3) Uani 1 1 d . . . . .
H15 H 0.7567 0.2859 0.3917 0.028 Uiso 1 1 calc R U . . .
C16 C 0.79278(15) 0.43655(12) 0.34545(10) 0.0197(3) Uani 1 1 d . . . . .
C17 C 0.64374(15) 0.45277(12) 0.32878(10) 0.0190(3) Uani 1 1 d . . . . .
C18 C 0.61201(15) 0.54797(12) 0.29522(10) 0.0188(3) Uani 1 1 d . . . . .
C19 C 0.69138(15) 0.84415(12) 0.31888(11) 0.0208(3) Uani 1 1 d . . . . .
C20 C 0.58926(17) 0.90873(14) 0.29085(13) 0.0296(3) Uani 1 1 d . . . . .
H20 H 0.5170 0.8771 0.2187 0.035 Uiso 1 1 calc R U . . .
C21 C 0.59163(19) 1.01914(15) 0.36718(14) 0.0376(4) Uani 1 1 d . . . . .
H21 H 0.5214 1.0626 0.3467 0.045 Uiso 1 1 calc R U . . .
C22 C 0.69500(19) 1.06616(14) 0.47232(13) 0.0321(4) Uani 1 1 d . . . . .
H22 H 0.6955 1.1412 0.5244 0.038 Uiso 1 1 calc R U . . .
C23 C 0.79848(18) 1.00306(14) 0.50164(12) 0.0275(3) Uani 1 1 d . . . . .
H23 H 0.8705 1.0352 0.5739 0.033 Uiso 1 1 calc R U . . .
C24 C 0.79636(17) 0.89288(13) 0.42509(11) 0.0248(3) Uani 1 1 d . . . . .
H24 H 0.8675 0.8502 0.4455 0.030 Uiso 1 1 calc R U . . .
C25 C 0.84049(16) 0.75846(12) 0.20954(11) 0.0219(3) Uani 1 1 d . . . . .
C26 C 0.88052(17) 0.84481(13) 0.16569(12) 0.0267(3) Uani 1 1 d . . . . .
H26 H 0.8134 0.8902 0.1443 0.032 Uiso 1 1 calc R U . . .
C27 C 1.02078(18) 0.86405(14) 0.15343(13) 0.0311(4) Uani 1 1 d . . . . .
H27 H 1.0482 0.9207 0.1210 0.037 Uiso 1 1 calc R U . . .
C28 C 1.12013(18) 0.80112(14) 0.18815(13) 0.0312(4) Uani 1 1 d . . . . .
H28 H 1.2154 0.8152 0.1792 0.037 Uiso 1 1 calc R U . . .
C29 C 1.08339(16) 0.71756(13) 0.23594(12) 0.0266(3) Uani 1 1 d . . . . .
H29 H 1.1535 0.6761 0.2607 0.032 Uiso 1 1 calc R U . . .
C30 C 0.94197(15) 0.69544(12) 0.24698(11) 0.0210(3) Uani 1 1 d . . . . .
C31 C 0.52162(15) 0.35908(12) 0.33545(11) 0.0207(3) Uani 1 1 d . . . . .
C32 C 0.52234(16) 0.35285(13) 0.43391(11) 0.0220(3) Uani 1 1 d . . . . .
H32 H 0.6017 0.4103 0.4998 0.026 Uiso 1 1 calc R U . . .
C33 C 0.40738(16) 0.26292(13) 0.43609(12) 0.0246(3) Uani 1 1 d . . . . .
H33 H 0.4088 0.2590 0.5035 0.029 Uiso 1 1 calc R U . . .
C34 C 0.29096(17) 0.17920(13) 0.34051(12) 0.0267(3) Uani 1 1 d . . . . .
H34 H 0.2127 0.1177 0.3421 0.032 Uiso 1 1 calc R U . . .
C35 C 0.28913(17) 0.18552(14) 0.24238(12) 0.0286(3) Uani 1 1 d . . . . .
H35 H 0.2089 0.1286 0.1767 0.034 Uiso 1 1 calc R U . . .
C36 C 0.40346(16) 0.27430(13) 0.23961(12) 0.0251(3) Uani 1 1 d . . . . .
H36 H 0.4016 0.2776 0.1720 0.030 Uiso 1 1 calc R U . . .
C1S C 0.8576(8) 0.1495(10) 0.1002(9) 0.0379(12) Uani 0.648(4) 1 d D U P A 1
H1S1 H 0.8442 0.2322 0.1312 0.057 Uiso 0.648(4) 1 calc R U P A 1
H1S2 H 0.9388 0.1581 0.0712 0.057 Uiso 0.648(4) 1 calc R U P A 1
H1S3 H 0.8850 0.1157 0.1568 0.057 Uiso 0.648(4) 1 calc R U P A 1
C2S C 0.7087(3) 0.0598(3) 0.0087(2) 0.0353(7) Uani 0.648(4) 1 d D U P A 1
H2S1 H 0.6845 0.0926 -0.0496 0.042 Uiso 0.648(4) 1 calc R U P A 1
H2S2 H 0.7233 -0.0233 -0.0222 0.042 Uiso 0.648(4) 1 calc R U P A 1
C3S C 0.5751(3) 0.0428(3) 0.0453(3) 0.0306(7) Uani 0.648(4) 1 d D U P A 1
H3S1 H 0.5632 0.1264 0.0786 0.037 Uiso 0.648(4) 1 calc R U P A 1
H3S2 H 0.5984 0.0075 0.1021 0.037 Uiso 0.648(4) 1 calc R U P A 1
C1S' C 0.8601(15) 0.131(2) 0.0913(19) 0.0379(12) Uani 0.352(4) 1 d D U P A 2
H1S4 H 0.9396 0.1846 0.1624 0.057 Uiso 0.352(4) 1 calc R U P A 2
H1S5 H 0.8849 0.0537 0.0609 0.057 Uiso 0.352(4) 1 calc R U P A 2
H1S6 H 0.8541 0.1763 0.0423 0.057 Uiso 0.352(4) 1 calc R U P A 2
C2S' C 0.7063(6) 0.0979(4) 0.1044(4) 0.0352(13) Uani 0.352(4) 1 d D U P A 2
H2S3 H 0.7133 0.0537 0.1550 0.042 Uiso 0.352(4) 1 calc R U P A 2
H2S4 H 0.6825 0.1764 0.1364 0.042 Uiso 0.352(4) 1 calc R U P A 2
C3S' C 0.5786(7) 0.0149(6) -0.0035(5) 0.0358(14) Uani 0.352(4) 1 d D U P A 2
H3S3 H 0.6006 -0.0652 -0.0332 0.043 Uiso 0.352(4) 1 calc R U P A 2
H3S4 H 0.5769 0.0572 -0.0552 0.043 Uiso 0.352(4) 1 calc R U P A 2
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'
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
O1 C1 C18 124.72(12) . .
O1 C1 C2 121.83(12) . .
C18 C1 C2 113.32(11) . .
C3 C2 C7 120.40(12) . .
C3 C2 C1 118.82(12) . .
C7 C2 C1 120.66(12) . .
C4 C3 C2 119.96(13) . .
C4 C3 H3 120.0 . .
C2 C3 H3 120.0 . .
C5 C4 C3 119.65(13) . .
C5 C4 H4 120.2 . .
C3 C4 H4 120.2 . .
C4 C5 C6 120.78(13) . .
C4 C5 H5 119.6 . .
C6 C5 H5 119.6 . .
C7 C6 C5 120.38(13) . .
C7 C6 H6 119.8 . .
C5 C6 H6 119.8 . .
C6 C7 C2 118.75(12) . .
C6 C7 C8 125.13(12) . .
C2 C7 C8 115.95(11) . .
C9 C8 C7 106.78(10) . .
C9 C8 C25 100.54(11) . .
C7 C8 C25 118.90(11) . .
C9 C8 C19 112.31(11) . .
C7 C8 C19 109.83(11) . .
C25 C8 C19 108.22(10) . .
C10 C9 C18 123.68(12) . .
C10 C9 C8 112.94(11) . .
C18 C9 C8 122.87(12) . .
C9 C10 C11 118.90(12) . .
C9 C10 C30 107.62(12) . .
C11 C10 C30 133.15(12) . .
C12 C11 C10 123.24(13) . .
C12 C11 C16 118.55(12) . .
C10 C11 C16 118.18(12) . .
C13 C12 C11 121.52(14) . .
C13 C12 H12 119.2 . .
C11 C12 H12 119.2 . .
C12 C13 C14 120.19(13) . .
C12 C13 H13 119.9 . .
C14 C13 H13 119.9 . .
C15 C14 C13 120.36(13) . .
C15 C14 H14 119.8 . .
C13 C14 H14 119.8 . .
C14 C15 C16 121.12(13) . .
C14 C15 H15 119.4 . .
C16 C15 H15 119.4 . .
C15 C16 C11 118.26(12) . .
C15 C16 C17 120.79(12) . .
C11 C16 C17 120.89(12) . .
C18 C17 C16 118.72(12) . .
C18 C17 C31 120.99(12) . .
C16 C17 C31 119.92(12) . .
C17 C18 C9 119.51(12) . .
C17 C18 C1 124.88(12) . .
C9 C18 C1 114.84(11) . .
C20 C19 C24 118.44(13) . .
C20 C19 C8 121.34(12) . .
C24 C19 C8 120.13(12) . .
C19 C20 C21 120.68(14) . .
C19 C20 H20 119.7 . .
C21 C20 H20 119.7 . .
C22 C21 C20 120.52(15) . .
C22 C21 H21 119.7 . .
C20 C21 H21 119.7 . .
C21 C22 C23 119.57(14) . .
C21 C22 H22 120.2 . .
C23 C22 H22 120.2 . .
C22 C23 C24 119.85(14) . .
C22 C23 H23 120.1 . .
C24 C23 H23 120.1 . .
C23 C24 C19 120.94(14) . .
C23 C24 H24 119.5 . .
C19 C24 H24 119.5 . .
C26 C25 C30 121.20(13) . .
C26 C25 C8 128.09(13) . .
C30 C25 C8 110.54(12) . .
C25 C26 C27 118.89(15) . .
C25 C26 H26 120.6 . .
C27 C26 H26 120.6 . .
C28 C27 C26 120.33(14) . .
C28 C27 H27 119.8 . .
C26 C27 H27 119.8 . .
C27 C28 C29 121.25(14) . .
C27 C28 H28 119.4 . .
C29 C28 H28 119.4 . .
C28 C29 C30 119.12(14) . .
C28 C29 H29 120.4 . .
C30 C29 H29 120.4 . .
C29 C30 C25 119.12(13) . .
C29 C30 C10 132.72(13) . .
C25 C30 C10 108.11(12) . .
C32 C31 C36 118.90(13) . .
C32 C31 C17 122.28(12) . .
C36 C31 C17 118.82(12) . .
C33 C32 C31 120.29(13) . .
C33 C32 H32 119.9 . .
C31 C32 H32 119.9 . .
C34 C33 C32 120.28(13) . .
C34 C33 H33 119.9 . .
C32 C33 H33 119.9 . .
C33 C34 C35 119.67(13) . .
C33 C34 H34 120.2 . .
C35 C34 H34 120.2 . .
C36 C35 C34 120.33(13) . .
C36 C35 H35 119.8 . .
C34 C35 H35 119.8 . .
C35 C36 C31 120.52(13) . .
C35 C36 H36 119.7 . .
C31 C36 H36 119.7 . .
C2S C1S H1S1 109.5 . .
C2S C1S H1S2 109.5 . .
H1S1 C1S H1S2 109.5 . .
C2S C1S H1S3 109.5 . .
H1S1 C1S H1S3 109.5 . .
H1S2 C1S H1S3 109.5 . .
C3S C2S C1S 113.4(4) . .
C3S C2S H2S1 108.9 . .
C1S C2S H2S1 108.9 . .
C3S C2S H2S2 108.9 . .
C1S C2S H2S2 108.9 . .
H2S1 C2S H2S2 107.7 . .
C2S C3S C3S 114.2(4) . 2_655
C2S C3S H3S1 108.7 . .
C3S C3S H3S1 108.7 2_655 .
C2S C3S H3S2 108.7 . .
C3S C3S H3S2 108.7 2_655 .
H3S1 C3S H3S2 107.6 . .
C2S' C1S' H1S4 109.5 . .
C2S' C1S' H1S5 109.5 . .
H1S4 C1S' H1S5 109.5 . .
C2S' C1S' H1S6 109.5 . .
H1S4 C1S' H1S6 109.5 . .
H1S5 C1S' H1S6 109.5 . .
C3S' C2S' C1S' 111.7(9) . .
C3S' C2S' H2S3 109.3 . .
C1S' C2S' H2S3 109.3 . .
C3S' C2S' H2S4 109.3 . .
C1S' C2S' H2S4 109.3 . .
H2S3 C2S' H2S4 107.9 . .
C2S' C3S' C3S' 114.0(7) . 2_655
C2S' C3S' H3S3 108.7 . .
C3S' C3S' H3S3 108.7 2_655 .
C2S' C3S' H3S4 108.7 . .
C3S' C3S' H3S4 108.7 2_655 .
H3S3 C3S' H3S4 107.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C1 1.2215(16) .
C1 C18 1.4926(18) .
C1 C2 1.4982(19) .
C2 C3 1.3924(19) .
C2 C7 1.4106(19) .
C3 C4 1.390(2) .
C3 H3 0.9500 .
C4 C5 1.383(2) .
C4 H4 0.9500 .
C5 C6 1.391(2) .
C5 H5 0.9500 .
C6 C7 1.3867(19) .
C6 H6 0.9500 .
C7 C8 1.5231(18) .
C8 C9 1.5108(18) .
C8 C25 1.5277(19) .
C8 C19 1.5520(18) .
C9 C10 1.3755(19) .
C9 C18 1.4040(18) .
C10 C11 1.4273(19) .
C10 C30 1.4823(19) .
C11 C12 1.4144(19) .
C11 C16 1.4365(19) .
C12 C13 1.366(2) .
C12 H12 0.9500 .
C13 C14 1.405(2) .
C13 H13 0.9500 .
C14 C15 1.373(2) .
C14 H14 0.9500 .
C15 C16 1.4212(19) .
C15 H15 0.9500 .
C16 C17 1.4422(19) .
C17 C18 1.3864(18) .
C17 C31 1.4953(19) .
C19 C20 1.388(2) .
C19 C24 1.393(2) .
C20 C21 1.389(2) .
C20 H20 0.9500 .
C21 C22 1.378(2) .
C21 H21 0.9500 .
C22 C23 1.389(2) .
C22 H22 0.9500 .
C23 C24 1.390(2) .
C23 H23 0.9500 .
C24 H24 0.9500 .
C25 C26 1.384(2) .
C25 C30 1.408(2) .
C26 C27 1.393(2) .
C26 H26 0.9500 .
C27 C28 1.381(2) .
C27 H27 0.9500 .
C28 C29 1.391(2) .
C28 H28 0.9500 .
C29 C30 1.397(2) .
C29 H29 0.9500 .
C31 C32 1.3936(19) .
C31 C36 1.3962(19) .
C32 C33 1.3915(19) .
C32 H32 0.9500 .
C33 C34 1.384(2) .
C33 H33 0.9500 .
C34 C35 1.387(2) .
C34 H34 0.9500 .
C35 C36 1.383(2) .
C35 H35 0.9500 .
C36 H36 0.9500 .
C1S C2S 1.530(8) .
C1S H1S1 0.9800 .
C1S H1S2 0.9800 .
C1S H1S3 0.9800 .
C2S C3S 1.513(4) .
C2S H2S1 0.9900 .
C2S H2S2 0.9900 .
C3S C3S 1.522(6) 2_655
C3S H3S1 0.9900 .
C3S H3S2 0.9900 .
C1S' C2S' 1.534(14) .
C1S' H1S4 0.9800 .
C1S' H1S5 0.9800 .
C1S' H1S6 0.9800 .
C2S' C3S' 1.518(7) .
C2S' H2S3 0.9900 .
C2S' H2S4 0.9900 .
C3S' C3S' 1.524(13) 2_655
C3S' H3S3 0.9900 .
C3S' H3S4 0.9900 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168339909
