#------------------------------------------------------------------------------
#$Date: 2025-08-20 21:19:29 +0200 (Wed 20 de Aug de 2025) $
#$Revision: 301836 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/34/4303431.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_4303431
loop_
_publ_author_name
'Meghan A. Dureen'
'Gregory C. Welch'
'Thomas M. Gilbert'
'Douglas W. Stephan'
_publ_section_title
;
Heterolytic Cleavage of Disulfides by Frustrated Lewis Pairs
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9910
_journal_page_last               9917
_journal_paper_doi               10.1021/ic901590s
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C42 H32 B F20 P S'
_chemical_formula_weight         990.53
_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                101.684(3)
_cell_angle_beta                 91.286(3)
_cell_angle_gamma                98.070(2)
_cell_formula_units_Z            2
_cell_length_a                   10.9180(5)
_cell_length_b                   12.5771(6)
_cell_length_c                   15.3755(8)
_cell_measurement_reflns_used    8628
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.33
_cell_measurement_theta_min      2.36
_cell_volume                     2044.27(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0495
_diffrn_reflns_av_sigmaI/netI    0.0472
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            47844
_diffrn_reflns_theta_full        26.43
_diffrn_reflns_theta_max         26.43
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    0.236
_exptl_absorpt_correction_T_max  0.9930
_exptl_absorpt_correction_T_min  0.9325
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             930
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.894
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         8389
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0841
_refine_ls_R_factor_gt           0.0506
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0536P)²+2.0736P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1148
_refine_ls_wR_factor_ref         0.1306
_reflns_number_gt                5800
_reflns_number_total             8389
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901590s_si_002_4.cif
_cod_data_source_block           '[tBu3PSPh][B(C6F5)4]'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4303431
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
S1 S 1.00221(7) 0.55625(6) 0.16430(6) 0.0401(2) Uani 1 1 d . . .
P1 P 0.88265(6) 0.61327(6) 0.26072(5) 0.02360(17) Uani 1 1 d . . .
F5 F 0.29282(14) 0.94219(12) 0.24935(11) 0.0319(4) Uani 1 1 d . . .
F20 F 0.14198(14) 1.26159(14) 0.40112(11) 0.0350(4) Uani 1 1 d . . .
F10 F 0.18911(14) 1.05159(13) 0.41723(11) 0.0345(4) Uani 1 1 d . . .
F11 F 0.28306(15) 1.25470(13) 0.12019(11) 0.0366(4) Uani 1 1 d . . .
F1 F 0.53058(15) 1.24639(13) 0.16344(12) 0.0364(4) Uani 1 1 d . . .
F6 F 0.56767(14) 1.25106(14) 0.35528(12) 0.0383(4) Uani 1 1 d . . .
F16 F 0.16446(15) 1.02954(13) 0.11978(12) 0.0386(4) Uani 1 1 d . . .
F15 F 0.39198(16) 1.38758(13) 0.42787(12) 0.0405(4) Uani 1 1 d . . .
F4 F 0.43147(16) 0.80918(13) 0.15225(13) 0.0425(5) Uani 1 1 d . . .
F2 F 0.66081(16) 1.11200(16) 0.06508(13) 0.0486(5) Uani 1 1 d . . .
F9 F 0.29268(19) 1.02861(15) 0.56782(12) 0.0482(5) Uani 1 1 d . . .
F7 F 0.67179(16) 1.21967(16) 0.50380(13) 0.0532(6) Uani 1 1 d . . .
F12 F 0.30171(18) 1.46134(16) 0.09915(14) 0.0532(5) Uani 1 1 d . . .
F19 F -0.10326(16) 1.21104(17) 0.38764(13) 0.0520(5) Uani 1 1 d . . .
F3 F 0.61547(17) 0.89140(16) 0.05701(13) 0.0505(5) Uani 1 1 d . . .
F8 F 0.5342(2) 1.11356(17) 0.61570(12) 0.0583(6) Uani 1 1 d . . .
F13 F 0.36048(17) 1.63184(14) 0.24001(16) 0.0556(6) Uani 1 1 d . . .
F14 F 0.40551(18) 1.58984(14) 0.40422(14) 0.0560(6) Uani 1 1 d . . .
F17 F -0.07963(17) 0.98458(15) 0.10609(14) 0.0554(6) Uani 1 1 d . . .
F18 F -0.21861(15) 1.07207(18) 0.23956(16) 0.0648(6) Uani 1 1 d . . .
B1 B 0.3201(3) 1.1778(2) 0.2816(2) 0.0238(7) Uani 1 1 d . . .
C11 C 0.9871(2) 0.7422(2) 0.32072(19) 0.0282(6) Uani 1 1 d . . .
C2 C 0.8488(3) 0.4227(3) 0.0282(2) 0.0401(8) Uani 1 1 d . . .
H2A H 0.8119 0.4854 0.0233 0.048 Uiso 1 1 calc R . .
C15 C 0.7373(3) 0.6461(3) 0.2099(2) 0.0384(8) Uani 1 1 d . . .
C1 C 0.9399(3) 0.4299(2) 0.0938(2) 0.0349(7) Uani 1 1 d . . .
C6 C 0.9975(3) 0.3387(3) 0.0976(3) 0.0506(9) Uani 1 1 d . . .
H6A H 1.0616 0.3433 0.1415 0.061 Uiso 1 1 calc R . .
C12 C 0.9902(3) 0.8313(3) 0.2654(2) 0.0476(9) Uani 1 1 d . . .
H12A H 1.0442 0.8978 0.2964 0.071 Uiso 1 1 calc R . .
H12B H 0.9062 0.8482 0.2575 0.071 Uiso 1 1 calc R . .
H12C H 1.0220 0.8049 0.2071 0.071 Uiso 1 1 calc R . .
C17 C 0.6456(3) 0.5401(3) 0.1742(3) 0.0549(10) Uani 1 1 d . . .
H17A H 0.5708 0.5587 0.1480 0.082 Uiso 1 1 calc R . .
H17B H 0.6232 0.5032 0.2232 0.082 Uiso 1 1 calc R . .
H17C H 0.6844 0.4911 0.1288 0.082 Uiso 1 1 calc R . .
C10 C 0.8029(4) 0.3941(3) 0.2759(2) 0.0542(10) Uani 1 1 d . . .
H10A H 0.7859 0.3417 0.3149 0.081 Uiso 1 1 calc R . .
H10B H 0.8667 0.3714 0.2352 0.081 Uiso 1 1 calc R . .
H10C H 0.7269 0.3961 0.2415 0.081 Uiso 1 1 calc R . .
C16 C 0.6730(3) 0.7232(3) 0.2768(3) 0.0713(13) Uani 1 1 d . . .
H16A H 0.5982 0.7385 0.2483 0.107 Uiso 1 1 calc R . .
H16B H 0.7292 0.7921 0.2983 0.107 Uiso 1 1 calc R . .
H16C H 0.6504 0.6888 0.3271 0.107 Uiso 1 1 calc R . .
C13 C 1.1207(3) 0.7227(3) 0.3327(3) 0.0525(10) Uani 1 1 d . . .
H13A H 1.1713 0.7910 0.3638 0.079 Uiso 1 1 calc R . .
H13B H 1.1534 0.6985 0.2743 0.079 Uiso 1 1 calc R . .
H13C H 1.1233 0.6659 0.3677 0.079 Uiso 1 1 calc R . .
C3 C 0.8117(3) 0.3237(3) -0.0303(2) 0.0499(9) Uani 1 1 d . . .
H3A H 0.7482 0.3184 -0.0749 0.060 Uiso 1 1 calc R . .
C7 C 0.8483(3) 0.5074(3) 0.3317(2) 0.0466(9) Uani 1 1 d . . .
C18 C 0.7682(4) 0.6972(3) 0.1276(3) 0.0589(11) Uani 1 1 d . . .
H18A H 0.6921 0.7138 0.1017 0.088 Uiso 1 1 calc R . .
H18B H 0.8049 0.6451 0.0833 0.088 Uiso 1 1 calc R . .
H18C H 0.8271 0.7650 0.1460 0.088 Uiso 1 1 calc R . .
C4 C 0.8651(4) 0.2344(3) -0.0246(2) 0.0548(10) Uani 1 1 d . . .
H4A H 0.8365 0.1661 -0.0635 0.066 Uiso 1 1 calc R . .
C14 C 0.9387(3) 0.7871(3) 0.4118(2) 0.0505(9) Uani 1 1 d . . .
H14A H 0.9941 0.8534 0.4414 0.076 Uiso 1 1 calc R . .
H14B H 0.9360 0.7315 0.4484 0.076 Uiso 1 1 calc R . .
H14C H 0.8553 0.8050 0.4038 0.076 Uiso 1 1 calc R . .
C8 C 0.7495(5) 0.5386(4) 0.3991(3) 0.0838(16) Uani 1 1 d . . .
H8A H 0.7332 0.4822 0.4347 0.126 Uiso 1 1 calc R . .
H8B H 0.6728 0.5438 0.3669 0.126 Uiso 1 1 calc R . .
H8C H 0.7799 0.6095 0.4383 0.126 Uiso 1 1 calc R . .
C9 C 0.9672(5) 0.5006(4) 0.3844(3) 0.0911(18) Uani 1 1 d . . .
H9A H 0.9497 0.4456 0.4211 0.137 Uiso 1 1 calc R . .
H9B H 0.9971 0.5723 0.4227 0.137 Uiso 1 1 calc R . .
H9C H 1.0307 0.4795 0.3429 0.137 Uiso 1 1 calc R . .
C5 C 0.9608(4) 0.2421(3) 0.0374(2) 0.0581(11) Uani 1 1 d . . .
H5A H 1.0015 0.1804 0.0384 0.070 Uiso 1 1 calc R . .
C19 C 0.4007(2) 1.1017(2) 0.21098(17) 0.0230(6) Uani 1 1 d . . .
C20 C 0.4980(2) 1.1377(2) 0.16214(19) 0.0278(6) Uani 1 1 d . . .
C30 C 0.3089(3) 1.0999(2) 0.43587(19) 0.0281(6) Uani 1 1 d . . .
C25 C 0.3710(2) 1.1573(2) 0.37839(18) 0.0250(6) Uani 1 1 d . . .
C31 C 0.3404(2) 1.3081(2) 0.27491(19) 0.0256(6) Uani 1 1 d . . .
C32 C 0.3157(2) 1.3357(2) 0.1938(2) 0.0304(7) Uani 1 1 d . . .
C24 C 0.3839(2) 0.9884(2) 0.20378(18) 0.0267(6) Uani 1 1 d . . .
C38 C 0.1039(2) 1.0767(2) 0.1895(2) 0.0294(6) Uani 1 1 d . . .
C23 C 0.4539(3) 0.9180(2) 0.1542(2) 0.0302(7) Uani 1 1 d . . .
C37 C 0.1682(2) 1.1436(2) 0.26428(18) 0.0248(6) Uani 1 1 d . . .
C35 C 0.3749(3) 1.5068(2) 0.3335(2) 0.0369(8) Uani 1 1 d . . .
C26 C 0.4955(3) 1.1951(2) 0.4060(2) 0.0307(7) Uani 1 1 d . . .
C36 C 0.3684(2) 1.3985(2) 0.3436(2) 0.0305(7) Uani 1 1 d . . .
C41 C -0.0361(3) 1.1667(3) 0.3210(2) 0.0362(7) Uani 1 1 d . . .
C22 C 0.5469(3) 0.9592(2) 0.1062(2) 0.0337(7) Uani 1 1 d . . .
C28 C 0.4828(3) 1.1272(3) 0.5389(2) 0.0388(8) Uani 1 1 d . . .
C21 C 0.5686(3) 1.0703(3) 0.1106(2) 0.0337(7) Uani 1 1 d . . .
C33 C 0.3221(3) 1.4412(2) 0.1806(2) 0.0366(7) Uani 1 1 d . . .
C34 C 0.3517(3) 1.5277(2) 0.2517(2) 0.0379(8) Uani 1 1 d . . .
C29 C 0.3609(3) 1.0852(2) 0.5149(2) 0.0354(7) Uani 1 1 d . . .
C42 C 0.0912(2) 1.1896(2) 0.3267(2) 0.0295(6) Uani 1 1 d . . .
C27 C 0.5511(3) 1.1809(3) 0.4831(2) 0.0381(8) Uani 1 1 d . . .
C40 C -0.0946(3) 1.0970(3) 0.2467(2) 0.0411(8) Uani 1 1 d . . .
C39 C -0.0243(3) 1.0529(2) 0.1803(2) 0.0381(8) 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 0.0033 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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
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
C1 S1 P1 113.29(10) . . ?
C15 P1 C7 112.28(15) . . ?
C15 P1 C11 111.87(13) . . ?
C7 P1 C11 113.16(14) . . ?
C15 P1 S1 111.87(11) . . ?
C7 P1 S1 108.25(12) . . ?
C11 P1 S1 98.61(9) . . ?
C31 B1 C19 113.5(2) . . ?
C31 B1 C37 102.2(2) . . ?
C19 B1 C37 114.0(2) . . ?
C31 B1 C25 113.2(2) . . ?
C19 B1 C25 101.7(2) . . ?
C37 B1 C25 112.7(2) . . ?
C13 C11 C14 109.4(3) . . ?
C13 C11 C12 106.6(3) . . ?
C14 C11 C12 108.0(3) . . ?
C13 C11 P1 112.1(2) . . ?
C14 C11 P1 110.99(19) . . ?
C12 C11 P1 109.54(19) . . ?
C1 C2 C3 119.7(3) . . ?
C16 C15 C17 108.6(3) . . ?
C16 C15 C18 110.1(3) . . ?
C17 C15 C18 105.6(3) . . ?
C16 C15 P1 111.6(2) . . ?
C17 C15 P1 110.6(2) . . ?
C18 C15 P1 110.2(2) . . ?
C2 C1 C6 119.5(3) . . ?
C2 C1 S1 122.2(2) . . ?
C6 C1 S1 117.7(2) . . ?
C5 C6 C1 119.6(3) . . ?
C4 C3 C2 120.6(3) . . ?
C10 C7 C9 107.7(3) . . ?
C10 C7 C8 108.5(3) . . ?
C9 C7 C8 108.1(4) . . ?
C10 C7 P1 111.8(2) . . ?
C9 C7 P1 109.3(2) . . ?
C8 C7 P1 111.2(3) . . ?
C3 C4 C5 120.3(3) . . ?
C6 C5 C4 120.2(3) . . ?
C20 C19 C24 112.5(2) . . ?
C20 C19 B1 127.5(2) . . ?
C24 C19 B1 119.6(2) . . ?
F1 C20 C21 114.6(2) . . ?
F1 C20 C19 120.8(2) . . ?
C21 C20 C19 124.6(3) . . ?
F10 C30 C25 121.1(2) . . ?
F10 C30 C29 114.6(3) . . ?
C25 C30 C29 124.3(3) . . ?
C30 C25 C26 112.8(3) . . ?
C30 C25 B1 128.6(2) . . ?
C26 C25 B1 118.4(2) . . ?
C36 C31 C32 113.0(3) . . ?
C36 C31 B1 127.6(3) . . ?
C32 C31 B1 119.1(2) . . ?
F11 C32 C33 115.6(3) . . ?
F11 C32 C31 119.6(2) . . ?
C33 C32 C31 124.8(3) . . ?
F5 C24 C23 116.4(2) . . ?
F5 C24 C19 118.7(2) . . ?
C23 C24 C19 124.9(3) . . ?
F16 C38 C39 115.2(3) . . ?
F16 C38 C37 121.1(2) . . ?
C39 C38 C37 123.7(3) . . ?
F4 C23 C22 120.0(3) . . ?
F4 C23 C24 120.6(3) . . ?
C22 C23 C24 119.4(3) . . ?
C42 C37 C38 113.0(2) . . ?
C42 C37 B1 119.3(2) . . ?
C38 C37 B1 127.6(3) . . ?
F14 C35 C34 120.4(3) . . ?
F14 C35 C36 120.0(3) . . ?
C34 C35 C36 119.6(3) . . ?
F6 C26 C27 116.3(3) . . ?
F6 C26 C25 119.0(2) . . ?
C27 C26 C25 124.7(3) . . ?
F15 C36 C31 121.4(3) . . ?
F15 C36 C35 114.4(3) . . ?
C31 C36 C35 124.2(3) . . ?
F19 C41 C40 120.0(3) . . ?
F19 C41 C42 120.7(3) . . ?
C40 C41 C42 119.3(3) . . ?
F3 C22 C21 121.3(3) . . ?
F3 C22 C23 120.1(3) . . ?
C21 C22 C23 118.6(3) . . ?
F8 C28 C27 120.9(3) . . ?
F8 C28 C29 120.1(3) . . ?
C27 C28 C29 119.0(3) . . ?
F2 C21 C20 120.8(3) . . ?
F2 C21 C22 119.2(3) . . ?
C20 C21 C22 120.0(3) . . ?
F12 C33 C34 119.4(3) . . ?
F12 C33 C32 121.2(3) . . ?
C34 C33 C32 119.3(3) . . ?
F13 C34 C35 120.6(3) . . ?
F13 C34 C33 120.3(3) . . ?
C35 C34 C33 119.1(3) . . ?
F9 C29 C28 120.0(3) . . ?
F9 C29 C30 120.4(3) . . ?
C28 C29 C30 119.6(3) . . ?
F20 C42 C41 115.8(3) . . ?
F20 C42 C37 119.2(2) . . ?
C41 C42 C37 125.0(3) . . ?
F7 C27 C28 120.1(3) . . ?
F7 C27 C26 120.4(3) . . ?
C28 C27 C26 119.5(3) . . ?
F18 C40 C39 120.5(3) . . ?
F18 C40 C41 120.7(3) . . ?
C39 C40 C41 118.8(3) . . ?
F17 C39 C40 119.9(3) . . ?
F17 C39 C38 120.0(3) . . ?
C40 C39 C38 120.0(3) . . ?
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
S1 C1 1.769(3) . ?
S1 P1 2.0820(10) . ?
P1 C15 1.886(3) . ?
P1 C7 1.890(3) . ?
P1 C11 1.900(3) . ?
F5 C24 1.361(3) . ?
F20 C42 1.359(3) . ?
F10 C30 1.361(3) . ?
F11 C32 1.363(3) . ?
F1 C20 1.360(3) . ?
F6 C26 1.349(3) . ?
F16 C38 1.350(3) . ?
F15 C36 1.354(3) . ?
F4 C23 1.350(3) . ?
F2 C21 1.346(3) . ?
F9 C29 1.356(4) . ?
F7 C27 1.346(3) . ?
F12 C33 1.347(4) . ?
F19 C41 1.348(4) . ?
F3 C22 1.342(3) . ?
F8 C28 1.348(3) . ?
F13 C34 1.348(3) . ?
F14 C35 1.345(3) . ?
F17 C39 1.353(3) . ?
F18 C40 1.343(3) . ?
B1 C31 1.647(4) . ?
B1 C19 1.652(4) . ?
B1 C37 1.655(4) . ?
B1 C25 1.659(4) . ?
C11 C13 1.526(4) . ?
C11 C14 1.535(4) . ?
C11 C12 1.536(4) . ?
C2 C1 1.380(4) . ?
C2 C3 1.383(4) . ?
C15 C16 1.521(5) . ?
C15 C17 1.545(4) . ?
C15 C18 1.553(5) . ?
C1 C6 1.394(4) . ?
C6 C5 1.373(5) . ?
C10 C7 1.516(5) . ?
C3 C4 1.352(5) . ?
C7 C9 1.537(5) . ?
C7 C8 1.547(6) . ?
C4 C5 1.378(5) . ?
C19 C20 1.390(4) . ?
C19 C24 1.392(4) . ?
C20 C21 1.371(4) . ?
C30 C25 1.382(4) . ?
C30 C29 1.386(4) . ?
C25 C26 1.402(4) . ?
C31 C36 1.379(4) . ?
C31 C32 1.392(4) . ?
C32 C33 1.374(4) . ?
C24 C23 1.375(4) . ?
C38 C39 1.387(4) . ?
C38 C37 1.388(4) . ?
C23 C22 1.374(4) . ?
C37 C42 1.383(4) . ?
C35 C34 1.362(5) . ?
C35 C36 1.393(4) . ?
C26 C27 1.374(4) . ?
C41 C40 1.373(5) . ?
C41 C42 1.376(4) . ?
C22 C21 1.371(4) . ?
C28 C27 1.367(5) . ?
C28 C29 1.374(5) . ?
C33 C34 1.373(5) . ?
C40 C39 1.366(5) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30660745
2 PubChem 139127187
