#------------------------------------------------------------------------------
#$Date: 2021-10-06 19:15:55 +0300 (Wed, 06 Oct 2021) $
#$Revision: 269782 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/82/7158238.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_7158238
loop_
_publ_author_name
'Jaiswal, Manish K.'
'Singh, Sanjay'
'Singh, Ravi P.'
_publ_section_title
;
 Enantioselective vinylogous aldol reaction of acylphosphonates with
 3-alkylidene oxindoles.
;
_journal_issue                   36
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              7861
_journal_page_last               7866
_journal_paper_doi               10.1039/d1ob00140j
_journal_volume                  19
_journal_year                    2021
_chemical_absolute_configuration R
_chemical_formula_moiety         'C32 H35 Br N O7 P'
_chemical_formula_sum            'C32 H35 Br N O7 P'
_chemical_formula_weight         656.48
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-08-21 deposited with the CCDC.	2021-08-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.5171(3)
_cell_length_b                   9.8455(6)
_cell_length_c                   48.456(3)
_cell_measurement_reflns_used    251
_cell_measurement_temperature    302(2)
_cell_measurement_theta_max      28.319
_cell_measurement_theta_min      2.20
_cell_volume                     3109.1(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      302(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_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  0.0418
_diffrn_reflns_av_unetI/netI     0.0775
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       62
_diffrn_reflns_limit_l_min       -64
_diffrn_reflns_number            24109
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.271
_diffrn_reflns_theta_min         2.111
_exptl_absorpt_coefficient_mu    1.421
_exptl_absorpt_correction_T_max  0.843
_exptl_absorpt_correction_T_min  0.761
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker; 2014)'
_exptl_crystal_colour            WHITE
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.451
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details
;
 Flack x determined using 1633 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.030(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.819
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         7675
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.819
_refine_ls_R_factor_all          0.0908
_refine_ls_R_factor_gt           0.0489
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²+1.2032P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1200
_refine_ls_wR_factor_ref         0.1455
_reflns_Friedel_coverage         0.734
_reflns_Friedel_fraction_full    0.989
_reflns_Friedel_fraction_max     0.990
_reflns_number_gt                5197
_reflns_number_total             7717
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ob00140j2.cif
_cod_data_source_block           mj556_0m_a
_cod_depositor_comments
'Adding full bibliography for 7158237--7158238.cif.'
_cod_original_cell_volume        3109.2(3)
_cod_database_code               7158238
_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   0.970
_shelx_estimated_absorpt_t_max   0.979
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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
Br1 Br 1.20214(9) 0.12785(8) 0.29224(2) 0.0612(2) Uani 1 1 d . . . . .
P002 P -0.07836(17) 0.43036(13) 0.42255(3) 0.0303(3) Uani 1 1 d . . . . .
O4 O 0.3139(5) 0.4194(3) 0.41550(8) 0.0377(8) Uani 1 1 d . . . . .
H4 H 0.4242 0.3810 0.4178 0.057 Uiso 1 1 calc R U . . .
O5 O -0.2679(5) 0.3509(4) 0.42190(8) 0.0423(8) Uani 1 1 d . . . . .
O7 O -0.0488(6) 0.5064(4) 0.45059(7) 0.0451(9) Uani 1 1 d . . . . .
O6 O -0.0658(5) 0.5453(4) 0.40013(7) 0.0377(8) Uani 1 1 d . . . . .
O3 O 0.3633(6) 0.5617(4) 0.30422(8) 0.0507(10) Uani 1 1 d . . . . .
N1 N 0.5302(6) 0.3895(4) 0.32473(8) 0.0340(9) Uani 1 1 d . . . . .
O1 O 0.2325(6) 0.4427(4) 0.34872(9) 0.0575(12) Uani 1 1 d . . . . .
C8 C 0.3715(8) 0.3677(6) 0.34482(10) 0.0361(11) Uani 1 1 d . . . . .
C1 C 0.6731(8) 0.2823(5) 0.32542(9) 0.0312(10) Uani 1 1 d . . . . .
O2 O 0.6615(8) 0.4928(6) 0.28686(12) 0.100(2) Uani 1 1 d . . . . .
C18 C 0.1743(7) 0.2325(5) 0.44321(9) 0.0295(10) Uani 1 1 d . . . . .
C6 C 0.6136(7) 0.1866(5) 0.34502(9) 0.0319(10) Uani 1 1 d . . . . .
C16 C 0.1223(7) 0.2432(6) 0.39047(9) 0.0331(11) Uani 1 1 d . . . . .
H16A H 0.0217 0.1722 0.3936 0.040 Uiso 1 1 calc R U . . .
H16B H 0.0670 0.3042 0.3766 0.040 Uiso 1 1 calc R U . . .
C7 C 0.4265(7) 0.2355(5) 0.35870(9) 0.0319(10) Uani 1 1 d . . . . .
C17 C 0.1529(6) 0.3241(5) 0.41790(9) 0.0286(10) Uani 1 1 d . . . . .
C10 C 0.3772(7) 0.0477(5) 0.39222(10) 0.0335(11) Uani 1 1 d . . . . .
C32 C 0.5263(9) 0.4866(6) 0.30333(11) 0.0429(13) Uani 1 1 d . . . . .
C23 C 0.3269(8) 0.2522(6) 0.46294(11) 0.0409(12) Uani 1 1 d . . . . .
H23 H 0.4218 0.3218 0.4606 0.049 Uiso 1 1 calc R U . . .
C2 C 0.8502(8) 0.2680(6) 0.31006(11) 0.0377(12) Uani 1 1 d . . . . .
H2 H 0.8942 0.3353 0.2980 0.045 Uiso 1 1 calc R U . . .
C5 C 0.7248(9) 0.0665(6) 0.34739(11) 0.0418(12) Uani 1 1 d . . . . .
H5 H 0.6843 -0.0003 0.3598 0.050 Uiso 1 1 calc R U . . .
C3 C 0.9589(7) 0.1486(6) 0.31355(11) 0.0426(13) Uani 1 1 d . . . . .
C9 C 0.3160(7) 0.1796(5) 0.37939(9) 0.0324(10) Uani 1 1 d . . . . .
C19 C 0.0373(8) 0.1269(6) 0.44761(11) 0.0444(13) Uani 1 1 d . . . . .
H19 H -0.0659 0.1110 0.4348 0.053 Uiso 1 1 calc R U . . .
C24 C -0.2012(10) 0.5488(6) 0.37661(12) 0.0504(14) Uani 1 1 d . . . . .
H24A H -0.3430 0.5463 0.3827 0.060 Uiso 1 1 calc R U . . .
H24B H -0.1764 0.4707 0.3649 0.060 Uiso 1 1 calc R U . . .
C20 C 0.0510(10) 0.0449(7) 0.47067(12) 0.0554(16) Uani 1 1 d . . . . .
H20 H -0.0428 -0.0252 0.4732 0.067 Uiso 1 1 calc R U . . .
C4 C 0.8981(9) 0.0476(6) 0.33089(11) 0.0450(13) Uani 1 1 d . . . . .
H4A H 0.9714 -0.0333 0.3317 0.054 Uiso 1 1 calc R U . . .
C21 C 0.2024(11) 0.0663(7) 0.48997(11) 0.0571(16) Uani 1 1 d . . . . .
H21 H 0.2116 0.0111 0.5055 0.068 Uiso 1 1 calc R U . . .
C15 C 0.5305(9) 0.0421(6) 0.41179(12) 0.0453(13) Uani 1 1 d . . . . .
H15 H 0.5985 0.1211 0.4170 0.054 Uiso 1 1 calc R U . . .
C14 C 0.5834(11) -0.0810(6) 0.42370(13) 0.0562(16) Uani 1 1 d . . . . .
H14 H 0.6868 -0.0839 0.4369 0.067 Uiso 1 1 calc R U . . .
C22 C 0.3393(9) 0.1698(6) 0.48600(11) 0.0495(15) Uani 1 1 d . . . . .
H22 H 0.4420 0.1850 0.4990 0.059 Uiso 1 1 calc R U . . .
C28 C 0.3237(11) 0.6644(7) 0.28315(14) 0.0635(19) Uani 1 1 d . . . . .
C13 C 0.4855(11) -0.1983(6) 0.41625(14) 0.0563(16) Uani 1 1 d . . . . .
H13 H 0.5221 -0.2804 0.4244 0.068 Uiso 1 1 calc R U . . .
C11 C 0.2787(11) -0.0719(6) 0.38539(13) 0.0573(16) Uani 1 1 d . . . . .
H11 H 0.1719 -0.0700 0.3727 0.069 Uiso 1 1 calc R U . . .
C12 C 0.3353(11) -0.1943(7) 0.39704(16) 0.0654(19) Uani 1 1 d . . . . .
H12 H 0.2701 -0.2741 0.3917 0.078 Uiso 1 1 calc R U . . .
C26 C 0.0514(17) 0.6348(9) 0.45461(15) 0.088(3) Uani 1 1 d . . . . .
H26A H 0.1457 0.6500 0.4394 0.106 Uiso 1 1 calc R U . . .
H26B H -0.0510 0.7062 0.4540 0.106 Uiso 1 1 calc R U . . .
C25 C -0.1605(12) 0.6760(8) 0.36120(14) 0.068(2) Uani 1 1 d . . . . .
H25A H -0.1799 0.7524 0.3732 0.102 Uiso 1 1 calc R U . . .
H25B H -0.2534 0.6825 0.3459 0.102 Uiso 1 1 calc R U . . .
H25C H -0.0218 0.6754 0.3545 0.102 Uiso 1 1 calc R U . . .
C31 C 0.1193(13) 0.7206(10) 0.2910(2) 0.103(4) Uani 1 1 d . . . . .
H31A H 0.0218 0.6479 0.2925 0.154 Uiso 1 1 calc R U . . .
H31B H 0.0746 0.7837 0.2772 0.154 Uiso 1 1 calc R U . . .
H31C H 0.1301 0.7664 0.3084 0.154 Uiso 1 1 calc R U . . .
C30 C 0.4874(18) 0.7691(10) 0.2830(3) 0.154(6) Uani 1 1 d . . . . .
H30A H 0.5113 0.8000 0.3015 0.231 Uiso 1 1 calc R U . . .
H30B H 0.4454 0.8443 0.2717 0.231 Uiso 1 1 calc R U . . .
H30C H 0.6114 0.7307 0.2757 0.231 Uiso 1 1 calc R U . . .
C29 C 0.309(2) 0.5957(12) 0.25527(18) 0.148(5) Uani 1 1 d . . . . .
H29A H 0.4337 0.5470 0.2516 0.222 Uiso 1 1 calc R U . . .
H29B H 0.2883 0.6631 0.2412 0.222 Uiso 1 1 calc R U . . .
H29C H 0.1956 0.5335 0.2553 0.222 Uiso 1 1 calc R U . . .
C27 C 0.160(2) 0.6448(11) 0.4796(2) 0.126(4) Uani 1 1 d . . . . .
H27A H 0.0721 0.6808 0.4936 0.190 Uiso 1 1 calc R U . . .
H27B H 0.2760 0.7041 0.4771 0.190 Uiso 1 1 calc R U . . .
H27C H 0.2077 0.5564 0.4850 0.190 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'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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
O5 P002 O7 112.2(2) . . ?
O5 P002 O6 114.5(2) . . ?
O7 P002 O6 104.5(2) . . ?
O5 P002 C17 112.6(2) . . ?
O7 P002 C17 106.0(2) . . ?
O6 P002 C17 106.3(2) . . ?
C17 O4 H4 109.5 . . ?
C26 O7 P002 126.5(4) . . ?
C24 O6 P002 122.1(3) . . ?
C32 O3 C28 121.1(4) . . ?
C1 N1 C32 122.5(4) . . ?
C1 N1 C8 110.4(4) . . ?
C32 N1 C8 125.9(4) . . ?
O1 C8 N1 124.5(5) . . ?
O1 C8 C7 130.4(5) . . ?
N1 C8 C7 105.1(4) . . ?
C2 C1 C6 122.1(5) . . ?
C2 C1 N1 128.1(5) . . ?
C6 C1 N1 109.8(4) . . ?
C19 C18 C23 117.3(5) . . ?
C19 C18 C17 120.4(4) . . ?
C23 C18 C17 122.3(4) . . ?
C5 C6 C1 119.1(4) . . ?
C5 C6 C7 132.3(5) . . ?
C1 C6 C7 108.5(4) . . ?
C9 C16 C17 114.1(4) . . ?
C9 C16 H16A 108.7 . . ?
C17 C16 H16A 108.7 . . ?
C9 C16 H16B 108.7 . . ?
C17 C16 H16B 108.7 . . ?
H16A C16 H16B 107.6 . . ?
C9 C7 C6 130.1(5) . . ?
C9 C7 C8 123.7(4) . . ?
C6 C7 C8 106.2(4) . . ?
O4 C17 C18 113.0(3) . . ?
O4 C17 C16 111.3(4) . . ?
C18 C17 C16 113.2(4) . . ?
O4 C17 P002 103.9(3) . . ?
C18 C17 P002 108.1(3) . . ?
C16 C17 P002 106.7(3) . . ?
C15 C10 C11 117.9(5) . . ?
C15 C10 C9 121.0(5) . . ?
C11 C10 C9 121.2(4) . . ?
O2 C32 O3 126.9(5) . . ?
O2 C32 N1 121.0(5) . . ?
O3 C32 N1 112.1(4) . . ?
C22 C23 C18 120.9(5) . . ?
C22 C23 H23 119.5 . . ?
C18 C23 H23 119.5 . . ?
C1 C2 C3 116.7(5) . . ?
C1 C2 H2 121.6 . . ?
C3 C2 H2 121.6 . . ?
C6 C5 C4 119.2(5) . . ?
C6 C5 H5 120.4 . . ?
C4 C5 H5 120.4 . . ?
C4 C3 C2 123.2(5) . . ?
C4 C3 Br1 119.9(4) . . ?
C2 C3 Br1 116.9(4) . . ?
C7 C9 C10 121.3(4) . . ?
C7 C9 C16 122.8(4) . . ?
C10 C9 C16 115.9(4) . . ?
C20 C19 C18 121.4(5) . . ?
C20 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
O6 C24 C25 108.0(5) . . ?
O6 C24 H24A 110.1 . . ?
C25 C24 H24A 110.1 . . ?
O6 C24 H24B 110.1 . . ?
C25 C24 H24B 110.1 . . ?
H24A C24 H24B 108.4 . . ?
C21 C20 C19 120.4(6) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C3 C4 C5 119.5(5) . . ?
C3 C4 H4A 120.3 . . ?
C5 C4 H4A 120.3 . . ?
C22 C21 C20 119.1(5) . . ?
C22 C21 H21 120.5 . . ?
C20 C21 H21 120.5 . . ?
C10 C15 C14 120.1(5) . . ?
C10 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C13 C14 C15 120.8(5) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C21 C22 C23 120.8(5) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
O3 C28 C30 110.9(7) . . ?
O3 C28 C31 103.7(5) . . ?
C30 C28 C31 112.6(8) . . ?
O3 C28 C29 109.0(6) . . ?
C30 C28 C29 110.6(9) . . ?
C31 C28 C29 109.7(9) . . ?
C12 C13 C14 119.7(6) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C12 C11 C10 121.5(5) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C13 C12 C11 120.0(6) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C27 C26 O7 114.1(8) . . ?
C27 C26 H26A 108.7 . . ?
O7 C26 H26A 108.7 . . ?
C27 C26 H26B 108.7 . . ?
O7 C26 H26B 108.7 . . ?
H26A C26 H26B 107.6 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
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
Br1 C3 1.903(5) . ?
P002 O5 1.463(3) . ?
P002 O7 1.563(4) . ?
P002 O6 1.570(4) . ?
P002 C17 1.848(5) . ?
O4 C17 1.413(5) . ?
O4 H4 0.8200 . ?
O7 C26 1.437(9) . ?
O6 C24 1.442(6) . ?
O3 C32 1.295(7) . ?
O3 C28 1.460(7) . ?
N1 C1 1.408(6) . ?
N1 C32 1.411(7) . ?
N1 C8 1.436(6) . ?
O1 C8 1.183(6) . ?
C8 C7 1.509(7) . ?
C1 C2 1.380(7) . ?
C1 C6 1.393(7) . ?
O2 C32 1.190(7) . ?
C18 C19 1.387(7) . ?
C18 C23 1.393(7) . ?
C18 C17 1.528(6) . ?
C6 C5 1.391(7) . ?
C6 C7 1.469(6) . ?
C16 C9 1.508(7) . ?
C16 C17 1.562(7) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C7 C9 1.351(7) . ?
C10 C15 1.379(7) . ?
C10 C11 1.382(8) . ?
C10 C9 1.494(7) . ?
C23 C22 1.383(8) . ?
C23 H23 0.9300 . ?
C2 C3 1.383(8) . ?
C2 H2 0.9300 . ?
C5 C4 1.396(7) . ?
C5 H5 0.9300 . ?
C3 C4 1.361(8) . ?
C19 C20 1.381(8) . ?
C19 H19 0.9300 . ?
C24 C25 1.482(9) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C20 C21 1.376(9) . ?
C20 H20 0.9300 . ?
C4 H4A 0.9300 . ?
C21 C22 1.368(9) . ?
C21 H21 0.9300 . ?
C15 C14 1.386(8) . ?
C15 H15 0.9300 . ?
C14 C13 1.368(9) . ?
C14 H14 0.9300 . ?
C22 H22 0.9300 . ?
C28 C30 1.483(13) . ?
C28 C31 1.492(10) . ?
C28 C29 1.514(12) . ?
C13 C12 1.351(9) . ?
C13 H13 0.9300 . ?
C11 C12 1.381(9) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C26 C27 1.407(12) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
