#------------------------------------------------------------------------------
#$Date: 2025-08-21 16:09:30 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301850 $
#$URL: svn://www.crystallography.net/cod/cif/7/04/65/7046555.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_7046555
loop_
_publ_author_name
'Szkop, Kevin M.'
'Zhu, Diya'
'Longobardi, Lauren E.'
'Heck, Julian'
'Stephan, Douglas W.'
_publ_section_title
;
 Interception of intermediates in phosphine oxidation by mesityl
 nitrile-N-oxide using frustrated Lewis pairs.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8933
_journal_page_last               8939
_journal_paper_doi               10.1039/c8dt01717d
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C82 H46 B2 F30 N2 O2 P2'
_chemical_formula_sum            'C82 H46 B2 F30 N2 O2 P2'
_chemical_formula_weight         1744.77
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-06-04 deposited with the CCDC.
2018-06-06 downloaded from the CCDC.
;
_cell_angle_alpha                94.439(5)
_cell_angle_beta                 108.206(4)
_cell_angle_gamma                111.791(4)
_cell_formula_units_Z            1
_cell_length_a                   11.6128(17)
_cell_length_b                   11.9186(18)
_cell_length_c                   15.044(2)
_cell_measurement_reflns_used    6416
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.68
_cell_measurement_theta_min      2.63
_cell_volume                     1792.0(5)
_computing_data_collection       APEX2-
_computing_molecular_graphics    ORTEP-3
_computing_publication_material  SHELXT-version
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0695
_diffrn_reflns_av_unetI/netI     0.0701
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            36164
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.731
_diffrn_reflns_theta_min         2.375
_exptl_absorpt_coefficient_mu    0.193
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_description       block
_exptl_crystal_F_000             878
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.289
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     544
_refine_ls_number_reflns         7588
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0855
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0449P)²+0.2615P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.1055
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5032
_reflns_number_total             7588
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt01717d2.cif
_cod_data_source_block           final_a_a
_cod_depositor_comments
'Adding full bibliography for 7046555--7046558.cif.'
_cod_original_cell_volume        1791.9(5)
_cod_database_code               7046555
_shelx_shelxl_version_number     2016/6
_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   0.893
_shelx_estimated_absorpt_t_max   0.989
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
P01 P 0.31899(6) 0.43755(5) 0.86566(4) 0.01460(14) Uani 1 1 d . .
F06 F 0.70175(13) 0.49332(12) 0.85276(8) 0.0236(3) Uani 1 1 d . .
F15 F 0.19846(12) 0.18146(12) 0.59055(9) 0.0234(3) Uani 1 1 d . .
F11 F 0.60073(12) 0.20206(12) 0.56327(9) 0.0246(3) Uani 1 1 d . .
F01 F 0.79743(13) 0.33540(12) 0.76551(10) 0.0279(3) Uani 1 1 d . .
F10 F 0.54615(13) 0.39780(12) 0.51259(9) 0.0264(3) Uani 1 1 d . .
F07 F 0.87034(13) 0.71689(12) 0.85424(9) 0.0289(3) Uani 1 1 d . .
F14 F 0.06331(13) 0.01770(13) 0.42690(9) 0.0308(3) Uani 1 1 d . .
F05 F 0.36483(13) 0.08797(12) 0.75504(10) 0.0295(3) Uani 1 1 d . .
F12 F 0.46007(14) 0.04149(12) 0.39397(9) 0.0295(3) Uani 1 1 d . .
F09 F 0.72708(14) 0.61365(13) 0.51860(9) 0.0362(4) Uani 1 1 d . .
O01 O 0.42917(14) 0.33525(13) 0.74607(10) 0.0151(3) Uani 1 1 d . .
F13 F 0.18922(14) -0.05475(14) 0.32471(10) 0.0379(4) Uani 1 1 d . .
F08 F 0.88846(15) 0.78046(13) 0.68856(10) 0.0391(4) Uani 1 1 d . .
F02 F 0.88951(13) 0.19293(13) 0.86259(10) 0.0349(4) Uani 1 1 d . .
F04 F 0.46276(16) -0.05107(14) 0.85663(11) 0.0431(4) Uani 1 1 d . .
F03 F 0.72522(16) -0.00257(14) 0.90951(11) 0.0463(4) Uani 1 1 d . .
N01 N 0.37442(18) 0.40874(16) 0.70105(12) 0.0161(4) Uani 1 1 d . .
C29 C 0.2263(2) 0.2836(2) 0.87310(15) 0.0148(5) Uani 1 1 d . .
C01 C 0.3176(2) 0.4547(2) 0.74472(15) 0.0152(5) Uani 1 1 d . .
C35 C 0.2545(2) 0.5409(2) 0.90160(14) 0.0158(5) Uani 1 1 d . .
C24 C 0.2711(2) 0.1504(2) 0.54657(15) 0.0173(5) Uani 1 1 d . .
C34 C 0.2042(2) 0.2613(2) 0.95788(16) 0.0187(5) Uani 1 1 d . .
H34A H 0.233356 0.328307 1.009937 0.022 Uiso 1 1 calc R U
C30 C 0.1803(2) 0.1848(2) 0.79663(16) 0.0207(5) Uani 1 1 d . .
H30A H 0.194384 0.199553 0.738925 0.025 Uiso 1 1 calc R U
C02 C 0.2617(2) 0.5398(2) 0.69979(15) 0.0182(5) Uani 1 1 d . .
C41 C 0.4912(2) 0.4929(2) 0.94673(14) 0.0163(5) Uani 1 1 d . .
H41A H 0.527773 0.434324 0.931068 0.020 Uiso 1 1 calc R U
H41B H 0.543699 0.574034 0.936129 0.020 Uiso 1 1 calc R U
C17 C 0.5752(2) 0.2220(2) 0.75666(15) 0.0172(5) Uani 1 1 d . .
C11 C 0.6136(2) 0.4313(2) 0.68284(15) 0.0156(5) Uani 1 1 d . .
C25 C 0.1972(2) 0.0649(2) 0.46087(16) 0.0201(5) Uani 1 1 d . .
C16 C 0.7013(2) 0.5197(2) 0.76637(15) 0.0174(5) Uani 1 1 d . .
C36 C 0.1264(2) 0.4972(2) 0.90307(15) 0.0209(5) Uani 1 1 d . .
H36A H 0.074701 0.410742 0.892037 0.025 Uiso 1 1 calc R U
C12 C 0.6264(2) 0.4706(2) 0.60094(15) 0.0190(5) Uani 1 1 d . .
C23 C 0.4087(2) 0.2023(2) 0.58670(15) 0.0161(5) Uani 1 1 d . .
C03 C 0.1237(2) 0.5040(2) 0.66221(15) 0.0222(5) Uani 1 1 d . .
C33 C 0.1396(2) 0.1410(2) 0.96477(16) 0.0228(5) Uani 1 1 d . .
H33A H 0.125828 0.124964 1.022355 0.027 Uiso 1 1 calc R U
C15 C 0.7912(2) 0.6350(2) 0.76975(16) 0.0206(5) Uani 1 1 d . .
C14 C 0.8008(2) 0.6677(2) 0.68614(17) 0.0235(6) Uani 1 1 d . .
C40 C 0.3300(2) 0.6685(2) 0.91930(16) 0.0223(5) Uani 1 1 d . .
H40A H 0.418130 0.699184 0.919412 0.027 Uiso 1 1 calc R U
C22 C 0.7078(2) 0.2409(2) 0.78574(15) 0.0186(5) Uani 1 1 d . .
C28 C 0.4665(2) 0.1592(2) 0.53174(16) 0.0181(5) Uani 1 1 d . .
C09 C 0.3496(2) 0.6570(2) 0.69633(16) 0.0221(5) Uani 1 1 d . .
C18 C 0.4972(2) 0.1197(2) 0.78187(16) 0.0201(5) Uani 1 1 d . .
C32 C 0.0948(2) 0.0435(2) 0.88823(17) 0.0250(6) Uani 1 1 d . .
H32A H 0.050514 -0.039112 0.893627 0.030 Uiso 1 1 calc R U
C21 C 0.7585(2) 0.1672(2) 0.83556(16) 0.0239(6) Uani 1 1 d . .
C26 C 0.2603(2) 0.0280(2) 0.40891(15) 0.0230(5) Uani 1 1 d . .
C37 C 0.0743(2) 0.5801(2) 0.92063(17) 0.0250(6) Uani 1 1 d . .
H37A H -0.013282 0.550305 0.921673 0.030 Uiso 1 1 calc R U
C13 C 0.7186(2) 0.5843(2) 0.60115(17) 0.0234(5) Uani 1 1 d . .
C38 C 0.1491(2) 0.7061(2) 0.93668(17) 0.0269(6) Uani 1 1 d . .
H38A H 0.112336 0.762465 0.947797 0.032 Uiso 1 1 calc R U
C27 C 0.3964(2) 0.0761(2) 0.44460(16) 0.0212(5) Uani 1 1 d . .
C20 C 0.6762(3) 0.0682(2) 0.85862(17) 0.0269(6) Uani 1 1 d . .
C05 C 0.0764(3) 0.5881(2) 0.62452(16) 0.0291(6) Uani 1 1 d . .
H05A H -0.017156 0.564474 0.598761 0.035 Uiso 1 1 calc R U
C06 C 0.1614(3) 0.7051(2) 0.62334(17) 0.0286(6) Uani 1 1 d . .
C31 C 0.1141(2) 0.0653(2) 0.80462(17) 0.0246(6) Uani 1 1 d . .
H31A H 0.081793 -0.001987 0.752071 0.030 Uiso 1 1 calc R U
C19 C 0.5440(3) 0.0447(2) 0.83240(17) 0.0255(6) Uani 1 1 d . .
C39 C 0.2766(3) 0.7500(2) 0.93661(17) 0.0281(6) Uani 1 1 d . .
H39A H 0.328089 0.836691 0.948507 0.034 Uiso 1 1 calc R U
C04 C 0.0279(2) 0.3760(2) 0.65867(17) 0.0306(6) Uani 1 1 d . .
H04A H 0.050633 0.314662 0.629574 0.046 Uiso 1 1 calc R U
H04B H -0.063142 0.363086 0.620213 0.046 Uiso 1 1 calc R U
H04C H 0.033914 0.366658 0.723909 0.046 Uiso 1 1 calc R U
C08 C 0.2960(3) 0.7361(2) 0.65766(17) 0.0268(6) Uani 1 1 d . .
H08A H 0.354646 0.815130 0.654702 0.032 Uiso 1 1 calc R U
C10 C 0.4982(2) 0.6968(2) 0.73157(19) 0.0314(6) Uani 1 1 d . .
H10A H 0.529834 0.684959 0.797112 0.047 Uiso 1 1 calc R U
H10B H 0.542265 0.784427 0.730987 0.047 Uiso 1 1 calc R U
H10C H 0.519353 0.646882 0.689556 0.047 Uiso 1 1 calc R U
B01 B 0.5054(3) 0.2996(2) 0.69072(17) 0.0160(5) Uani 1 1 d . .
C07 C 0.1091(3) 0.7978(3) 0.5855(2) 0.0455(8) Uani 1 1 d . .
H07A H 0.011879 0.756391 0.553409 0.068 Uiso 1 1 calc R U
H07B H 0.149004 0.832076 0.539634 0.068 Uiso 1 1 calc R U
H07C H 0.132645 0.864799 0.638916 0.068 Uiso 1 1 calc R U
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'
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'
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'
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
C29 P01 C35 110.85(10) .
C29 P01 C41 109.74(10) .
C35 P01 C41 107.07(10) .
C29 P01 C01 114.50(10) .
C35 P01 C01 106.10(10) .
C41 P01 C01 108.26(10) .
N01 O01 B01 109.66(15) .
C01 N01 O01 116.13(17) .
C30 C29 C34 119.8(2) .
C30 C29 P01 120.29(16) .
C34 C29 P01 119.89(17) .
N01 C01 C02 117.68(18) .
N01 C01 P01 124.04(16) .
C02 C01 P01 117.83(15) .
C36 C35 C40 119.4(2) .
C36 C35 P01 121.45(17) .
C40 C35 P01 118.86(17) .
F15 C24 C25 114.75(19) .
F15 C24 C23 121.11(19) .
C25 C24 C23 124.1(2) .
C33 C34 C29 119.2(2) .
C33 C34 H34A 120.4 .
C29 C34 H34A 120.4 .
C31 C30 C29 120.0(2) .
C31 C30 H30A 120.0 .
C29 C30 H30A 120.0 .
C03 C02 C09 120.3(2) .
C03 C02 C01 120.5(2) .
C09 C02 C01 119.2(2) .
C41 C41 P01 113.72(19) 2_667
C41 C41 H41A 108.8 2_667
P01 C41 H41A 108.8 .
C41 C41 H41B 108.8 2_667
P01 C41 H41B 108.8 .
H41A C41 H41B 107.7 .
C18 C17 C22 113.2(2) .
C18 C17 B01 119.8(2) .
C22 C17 B01 126.7(2) .
C12 C11 C16 113.0(2) .
C12 C11 B01 128.1(2) .
C16 C11 B01 118.79(18) .
F14 C25 C26 119.5(2) .
F14 C25 C24 120.61(19) .
C26 C25 C24 119.9(2) .
F06 C16 C15 115.55(19) .
F06 C16 C11 119.67(19) .
C15 C16 C11 124.8(2) .
C37 C36 C35 119.9(2) .
C37 C36 H36A 120.1 .
C35 C36 H36A 120.1 .
F10 C12 C13 114.63(19) .
F10 C12 C11 121.2(2) .
C13 C12 C11 124.1(2) .
C24 C23 C28 113.14(19) .
C24 C23 B01 127.74(19) .
C28 C23 B01 119.0(2) .
C05 C03 C02 118.5(2) .
C05 C03 C04 120.4(2) .
C02 C03 C04 121.1(2) .
C34 C33 C32 120.4(2) .
C34 C33 H33A 119.8 .
C32 C33 H33A 119.8 .
F07 C15 C16 121.0(2) .
F07 C15 C14 119.6(2) .
C16 C15 C14 119.4(2) .
F08 C14 C13 121.2(2) .
F08 C14 C15 120.0(2) .
C13 C14 C15 118.8(2) .
C39 C40 C35 120.1(2) .
C39 C40 H40A 120.0 .
C35 C40 H40A 120.0 .
F01 C22 C21 115.0(2) .
F01 C22 C17 121.0(2) .
C21 C22 C17 124.0(2) .
F11 C28 C27 116.24(19) .
F11 C28 C23 119.18(19) .
C27 C28 C23 124.6(2) .
C08 C09 C02 118.2(2) .
C08 C09 C10 119.7(2) .
C02 C09 C10 122.1(2) .
F05 C18 C19 115.9(2) .
F05 C18 C17 119.5(2) .
C19 C18 C17 124.6(2) .
C31 C32 C33 120.4(2) .
C31 C32 H32A 119.8 .
C33 C32 H32A 119.8 .
F02 C21 C20 119.8(2) .
F02 C21 C22 120.4(2) .
C20 C21 C22 119.8(2) .
F13 C26 C27 120.7(2) .
F13 C26 C25 120.5(2) .
C27 C26 C25 118.8(2) .
C38 C37 C36 120.2(2) .
C38 C37 H37A 119.9 .
C36 C37 H37A 119.9 .
F09 C13 C14 120.0(2) .
F09 C13 C12 120.3(2) .
C14 C13 C12 119.7(2) .
C39 C38 C37 120.2(2) .
C39 C38 H38A 119.9 .
C37 C38 H38A 119.9 .
F12 C27 C26 119.6(2) .
F12 C27 C28 121.1(2) .
C26 C27 C28 119.4(2) .
F03 C20 C21 120.4(2) .
F03 C20 C19 120.4(2) .
C21 C20 C19 119.1(2) .
C06 C05 C03 122.0(2) .
C06 C05 H05A 119.0 .
C03 C05 H05A 119.0 .
C08 C06 C05 118.3(2) .
C08 C06 C07 120.2(3) .
C05 C06 C07 121.6(2) .
C32 C31 C30 120.2(2) .
C32 C31 H31A 119.9 .
C30 C31 H31A 119.9 .
F04 C19 C20 119.6(2) .
F04 C19 C18 121.2(2) .
C20 C19 C18 119.2(2) .
C38 C39 C40 120.2(2) .
C38 C39 H39A 119.9 .
C40 C39 H39A 119.9 .
C03 C04 H04A 109.5 .
C03 C04 H04B 109.5 .
H04A C04 H04B 109.5 .
C03 C04 H04C 109.5 .
H04A C04 H04C 109.5 .
H04B C04 H04C 109.5 .
C06 C08 C09 122.6(2) .
C06 C08 H08A 118.7 .
C09 C08 H08A 118.7 .
C09 C10 H10A 109.5 .
C09 C10 H10B 109.5 .
H10A C10 H10B 109.5 .
C09 C10 H10C 109.5 .
H10A C10 H10C 109.5 .
H10B C10 H10C 109.5 .
O01 B01 C17 104.45(16) .
O01 B01 C23 113.85(18) .
C17 B01 C23 105.18(18) .
O01 B01 C11 105.69(17) .
C17 B01 C11 113.57(19) .
C23 B01 C11 113.89(17) .
C06 C07 H07A 109.5 .
C06 C07 H07B 109.5 .
H07A C07 H07B 109.5 .
C06 C07 H07C 109.5 .
H07A C07 H07C 109.5 .
H07B C07 H07C 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P01 C29 1.783(2) .
P01 C35 1.790(2) .
P01 C41 1.815(2) .
P01 C01 1.842(2) .
F06 C16 1.359(2) .
F15 C24 1.353(2) .
F11 C28 1.351(2) .
F01 C22 1.351(3) .
F10 C12 1.355(3) .
F07 C15 1.351(3) .
F14 C25 1.343(2) .
F05 C18 1.351(2) .
F12 C27 1.352(2) .
F09 C13 1.339(2) .
O01 N01 1.366(2) .
O01 B01 1.531(3) .
F13 C26 1.344(3) .
F08 C14 1.340(3) .
F02 C21 1.350(3) .
F04 C19 1.344(3) .
F03 C20 1.344(3) .
N01 C01 1.284(3) .
C29 C30 1.391(3) .
C29 C34 1.403(3) .
C01 C02 1.492(3) .
C35 C36 1.390(3) .
C35 C40 1.399(3) .
C24 C25 1.376(3) .
C24 C23 1.380(3) .
C34 C33 1.379(3) .
C34 H34A 0.9500 .
C30 C31 1.380(3) .
C30 H30A 0.9500 .
C02 C03 1.400(3) .
C02 C09 1.407(3) .
C41 C41 1.538(4) 2_667
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C17 C18 1.384(3) .
C17 C22 1.385(3) .
C17 B01 1.641(3) .
C11 C12 1.382(3) .
C11 C16 1.387(3) .
C11 B01 1.648(3) .
C25 C26 1.374(3) .
C16 C15 1.368(3) .
C36 C37 1.383(3) .
C36 H36A 0.9500 .
C12 C13 1.380(3) .
C23 C28 1.391(3) .
C23 B01 1.646(3) .
C03 C05 1.389(3) .
C03 C04 1.503(3) .
C33 C32 1.385(3) .
C33 H33A 0.9500 .
C15 C14 1.371(3) .
C14 C13 1.368(3) .
C40 C39 1.380(3) .
C40 H40A 0.9500 .
C22 C21 1.375(3) .
C28 C27 1.377(3) .
C09 C08 1.382(3) .
C09 C10 1.506(3) .
C18 C19 1.372(3) .
C32 C31 1.372(3) .
C32 H32A 0.9500 .
C21 C20 1.363(3) .
C26 C27 1.365(3) .
C37 C38 1.383(3) .
C37 H37A 0.9500 .
C38 C39 1.376(3) .
C38 H38A 0.9500 .
C20 C19 1.370(3) .
C05 C06 1.383(4) .
C05 H05A 0.9500 .
C06 C08 1.372(3) .
C06 C07 1.514(3) .
C31 H31A 0.9500 .
C39 H39A 0.9500 .
C04 H04A 0.9800 .
C04 H04B 0.9800 .
C04 H04C 0.9800 .
C08 H08A 0.9500 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C07 H07A 0.9800 .
C07 H07B 0.9800 .
C07 H07C 0.9800 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139172854
