#------------------------------------------------------------------------------
#$Date: 2021-01-07 09:07:33 +0200 (Thu, 07 Jan 2021) $
#$Revision: 260819 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/77/7157782.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_7157782
loop_
_publ_author_name
'Jaiswal, Manish K.'
'Singh, Bhuvnesh'
'De, Shreemoyee'
'Singh, Neetu'
'Singh, Ravi P.'
_publ_section_title
;
 Stereoselective formal [3 + 3] annulation of 3-alkylidene-2-oxindoles
 with β,γ-unsaturated α-keto esters.
;
_journal_issue                   48
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              9852
_journal_page_last               9862
_journal_paper_doi               10.1039/d0ob02046j
_journal_volume                  18
_journal_year                    2020
_chemical_formula_moiety         'C33 H32 Br N O6'
_chemical_formula_sum            'C33 H32 Br N O6'
_chemical_formula_weight         618.50
_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   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-03-06 deposited with the CCDC.	2020-11-16 downloaded from the CCDC.
;
_cell_angle_alpha                104.702(5)
_cell_angle_beta                 94.205(5)
_cell_angle_gamma                109.963(5)
_cell_formula_units_Z            2
_cell_length_a                   10.1020(17)
_cell_length_b                   10.4727(16)
_cell_length_c                   15.726(3)
_cell_measurement_reflns_used    251
_cell_measurement_temperature    298
_cell_measurement_theta_max      12.00
_cell_measurement_theta_min      2.20
_cell_volume                     1489.0(4)
_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-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_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  0.0531
_diffrn_reflns_av_unetI/netI     0.0568
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            28092
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.385
_diffrn_reflns_theta_min         2.167
_exptl_absorpt_coefficient_mu    1.426
_exptl_absorpt_correction_T_max  0.867
_exptl_absorpt_correction_T_min  0.774
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker; 2014)'
_exptl_crystal_colour            WHITE
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             640.0
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.597
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         7459
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.935
_refine_ls_R_factor_all          0.1338
_refine_ls_R_factor_gt           0.0632
_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)+(0.1000P)²+1.1347P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1723
_refine_ls_wR_factor_ref         0.2137
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3719
_reflns_number_total             7459
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ob02046j2.cif
_cod_data_source_block           MJ-P-Br-Michael_0m_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '__computing_data_collection' was replaced with
'_computing_data_collection'.

Automatic conversion script
Id: cif_correct_tags 7550 2019-12-06 10:49:48Z antanas 

 Adding full bibliography for 7157782.cif.
;
_cod_database_code               7157782
_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, -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
Br1 Br 1.13493(6) 1.30662(7) 0.53224(4) 0.1110(3) Uani 1 1 d . . . . .
O5 O 0.6736(3) 0.7119(3) 0.69137(17) 0.0638(7) Uani 1 1 d . . . . .
O2 O 0.5434(3) 0.4200(3) 0.63801(17) 0.0677(7) Uani 1 1 d . . . . .
O4 O 0.7498(3) 0.9933(3) 0.97189(17) 0.0719(7) Uani 1 1 d . . . . .
H4 H 0.6691 0.9951 0.9670 0.108 Uiso 1 1 calc R U . . .
N1 N 0.5411(3) 0.5646(3) 0.76854(18) 0.0515(7) Uani 1 1 d . . . . .
O3 O 0.8241(3) 0.7914(4) 1.0027(2) 0.0976(11) Uani 1 1 d . . . . .
O1 O 0.5555(4) 0.3486(3) 0.7611(2) 0.0986(11) Uani 1 1 d . . . . .
C9 C 0.5634(3) 0.9205(3) 0.7998(2) 0.0465(7) Uani 1 1 d . . . . .
C1 C 0.4811(4) 0.5857(3) 0.8471(2) 0.0487(7) Uani 1 1 d . . . . .
O6 O 0.8540(4) 0.7140(4) 0.8616(3) 0.1006(11) Uani 1 1 d . . . . .
C6 C 0.5085(3) 0.7297(3) 0.8835(2) 0.0472(7) Uani 1 1 d . . . . .
C10 C 0.4084(4) 0.8868(4) 0.7704(2) 0.0512(8) Uani 1 1 d . . . . .
C8 C 0.6150(3) 0.6955(3) 0.7534(2) 0.0479(7) Uani 1 1 d . . . . .
C16 C 0.6609(4) 1.0389(4) 0.7937(2) 0.0549(8) Uani 1 1 d . . . . .
H16 H 0.6269 1.0968 0.7698 0.066 Uiso 1 1 calc R U . . .
C7 C 0.6078(3) 0.8137(3) 0.8335(2) 0.0452(7) Uani 1 1 d . . . . .
C20 C 0.8998(4) 1.1414(3) 0.7504(3) 0.0555(8) Uani 1 1 d . . . . .
C2 C 0.4013(4) 0.4844(4) 0.8842(3) 0.0630(9) Uani 1 1 d . . . . .
H2 H 0.3840 0.3883 0.8595 0.076 Uiso 1 1 calc R U . . .
C18 C 0.8656(4) 0.9779(4) 0.8447(3) 0.0603(9) Uani 1 1 d . . . . .
H18A H 0.9600 1.0231 0.8815 0.072 Uiso 1 1 calc R U . . .
H18B H 0.8710 0.9120 0.7905 0.072 Uiso 1 1 calc R U . . .
C17 C 0.8201(4) 1.0900(4) 0.8211(3) 0.0576(9) Uani 1 1 d . . . . .
H17 H 0.8481 1.1716 0.8750 0.069 Uiso 1 1 calc R U . . .
C21 C 0.8611(4) 1.0600(4) 0.6619(3) 0.0656(10) Uani 1 1 d . . . . .
H21 H 0.7862 0.9719 0.6456 0.079 Uiso 1 1 calc R U . . .
C5 C 0.4514(4) 0.7737(4) 0.9571(2) 0.0592(9) Uani 1 1 d . . . . .
H5 H 0.4659 0.8693 0.9810 0.071 Uiso 1 1 calc R U . . .
C11 C 0.3170(4) 0.7526(4) 0.7184(2) 0.0626(9) Uani 1 1 d . . . . .
H11 H 0.3507 0.6787 0.7049 0.075 Uiso 1 1 calc R U . . .
C26 C 0.8163(4) 0.7948(5) 0.9269(3) 0.0727(11) Uani 1 1 d . . . . .
C29 C 0.5461(4) 0.4322(4) 0.7216(3) 0.0626(10) Uani 1 1 d . . . . .
C19 C 0.7607(4) 0.8966(4) 0.8946(2) 0.0551(8) Uani 1 1 d . . . . .
C3 C 0.3486(4) 0.5314(5) 0.9591(3) 0.0709(11) Uani 1 1 d . . . . .
H3 H 0.2960 0.4661 0.9863 0.085 Uiso 1 1 calc R U . . .
C15 C 0.3542(4) 0.9941(4) 0.7911(3) 0.0678(10) Uani 1 1 d . . . . .
H15 H 0.4134 1.0844 0.8272 0.081 Uiso 1 1 calc R U . . .
C4 C 0.3721(4) 0.6734(5) 0.9948(3) 0.0707(11) Uani 1 1 d . . . . .
H4A H 0.3341 0.7022 1.0450 0.085 Uiso 1 1 calc R U . . .
C22 C 0.9316(4) 1.1072(4) 0.5972(3) 0.0717(11) Uani 1 1 d . . . . .
H22 H 0.9036 1.0518 0.5377 0.086 Uiso 1 1 calc R U . . .
C12 C 0.1757(5) 0.7268(6) 0.6861(3) 0.0857(14) Uani 1 1 d . . . . .
H12 H 0.1150 0.6361 0.6515 0.103 Uiso 1 1 calc R U . . .
C25 C 1.0151(4) 1.2680(4) 0.7727(3) 0.0752(12) Uani 1 1 d . . . . .
H25 H 1.0459 1.3222 0.8323 0.090 Uiso 1 1 calc R U . . .
C23 C 1.0431(4) 1.2363(5) 0.6214(3) 0.0707(11) Uani 1 1 d . . . . .
C30 C 0.5676(6) 0.3007(5) 0.5762(3) 0.0822(13) Uani 1 1 d . . . . .
C24 C 1.0865(5) 1.3166(5) 0.7085(4) 0.0855(14) Uani 1 1 d . . . . .
H24 H 1.1634 1.4033 0.7248 0.103 Uiso 1 1 calc R U . . .
C13 C 0.1259(5) 0.8364(7) 0.7056(4) 0.0940(15) Uani 1 1 d . . . . .
H13 H 0.0322 0.8202 0.6825 0.113 Uiso 1 1 calc R U . . .
C14 C 0.2137(5) 0.9690(6) 0.7587(4) 0.0886(14) Uani 1 1 d . . . . .
H14 H 0.1789 1.0419 0.7731 0.106 Uiso 1 1 calc R U . . .
C33 C 0.5363(7) 0.3235(7) 0.4880(3) 0.1105(19) Uani 1 1 d . . . . .
H33A H 0.5976 0.4172 0.4891 0.166 Uiso 1 1 calc R U . . .
H33B H 0.4382 0.3140 0.4767 0.166 Uiso 1 1 calc R U . . .
H33C H 0.5530 0.2540 0.4417 0.166 Uiso 1 1 calc R U . . .
C32 C 0.4545(9) 0.1596(5) 0.5786(4) 0.130(2) Uani 1 1 d . . . . .
H32A H 0.4538 0.0834 0.5292 0.195 Uiso 1 1 calc R U . . .
H32B H 0.3619 0.1663 0.5747 0.195 Uiso 1 1 calc R U . . .
H32C H 0.4772 0.1413 0.6336 0.195 Uiso 1 1 calc R U . . .
C31 C 0.7127(8) 0.3099(10) 0.6020(5) 0.162(3) Uani 1 1 d . . . . .
H31A H 0.7798 0.3977 0.5978 0.243 Uiso 1 1 calc R U . . .
H31B H 0.7281 0.2314 0.5630 0.243 Uiso 1 1 calc R U . . .
H31C H 0.7259 0.3066 0.6624 0.243 Uiso 1 1 calc R U . . .
C28 C 1.0471(8) 0.6545(8) 0.8933(7) 0.160(3) Uani 1 1 d . . . . .
H28A H 1.0815 0.6756 0.8412 0.240 Uiso 1 1 calc R U . . .
H28B H 1.0808 0.5856 0.9072 0.240 Uiso 1 1 calc R U . . .
H28C H 1.0816 0.7399 0.9428 0.240 Uiso 1 1 calc R U . . .
C27 C 0.9081(7) 0.6035(9) 0.8780(6) 0.149(3) Uani 1 1 d . . . . .
H27A H 0.8730 0.5757 0.9289 0.179 Uiso 1 1 calc R U . . .
H27B H 0.8729 0.5198 0.8262 0.179 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'
Br Br -0.2901 2.4595 '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'
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
C29 O2 C30 121.8(3) . . ?
C19 O4 H4 109.5 . . ?
C8 N1 C29 125.0(3) . . ?
C8 N1 C1 110.9(3) . . ?
C29 N1 C1 123.3(3) . . ?
C16 C9 C10 120.2(3) . . ?
C16 C9 C7 120.8(3) . . ?
C10 C9 C7 119.0(3) . . ?
C2 C1 C6 122.1(3) . . ?
C2 C1 N1 128.3(3) . . ?
C6 C1 N1 109.6(3) . . ?
C26 O6 C27 120.7(5) . . ?
C5 C6 C1 119.5(3) . . ?
C5 C6 C7 130.8(3) . . ?
C1 C6 C7 109.6(3) . . ?
C11 C10 C15 118.3(3) . . ?
C11 C10 C9 121.9(3) . . ?
C15 C10 C9 119.7(3) . . ?
O5 C8 N1 126.5(3) . . ?
O5 C8 C7 126.8(3) . . ?
N1 C8 C7 106.7(3) . . ?
C9 C16 C17 127.2(3) . . ?
C9 C16 H16 116.4 . . ?
C17 C16 H16 116.4 . . ?
C6 C7 C9 117.3(3) . . ?
C6 C7 C8 102.5(2) . . ?
C9 C7 C8 110.0(3) . . ?
C6 C7 C19 108.9(3) . . ?
C9 C7 C19 108.1(3) . . ?
C8 C7 C19 109.6(3) . . ?
C25 C20 C21 117.8(4) . . ?
C25 C20 C17 121.2(3) . . ?
C21 C20 C17 120.9(3) . . ?
C3 C2 C1 117.3(4) . . ?
C3 C2 H2 121.3 . . ?
C1 C2 H2 121.3 . . ?
C17 C18 C19 111.2(3) . . ?
C17 C18 H18A 109.4 . . ?
C19 C18 H18A 109.4 . . ?
C17 C18 H18B 109.4 . . ?
C19 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
C16 C17 C18 112.0(3) . . ?
C16 C17 C20 112.1(3) . . ?
C18 C17 C20 110.4(3) . . ?
C16 C17 H17 107.4 . . ?
C18 C17 H17 107.4 . . ?
C20 C17 H17 107.4 . . ?
C20 C21 C22 121.2(3) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
C6 C5 C4 118.8(4) . . ?
C6 C5 H5 120.6 . . ?
C4 C5 H5 120.6 . . ?
C10 C11 C12 120.8(4) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
O3 C26 O6 125.3(4) . . ?
O3 C26 C19 122.8(5) . . ?
O6 C26 C19 111.8(4) . . ?
O1 C29 O2 128.4(3) . . ?
O1 C29 N1 120.6(4) . . ?
O2 C29 N1 111.0(3) . . ?
O4 C19 C18 109.2(3) . . ?
O4 C19 C26 106.3(3) . . ?
C18 C19 C26 110.6(3) . . ?
O4 C19 C7 109.1(3) . . ?
C18 C19 C7 110.3(3) . . ?
C26 C19 C7 111.2(3) . . ?
C2 C3 C4 121.2(4) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C14 C15 C10 121.1(4) . . ?
C14 C15 H15 119.5 . . ?
C10 C15 H15 119.5 . . ?
C3 C4 C5 121.0(4) . . ?
C3 C4 H4A 119.5 . . ?
C5 C4 H4A 119.5 . . ?
C23 C22 C21 119.4(4) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C13 C12 C11 119.6(5) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C20 C25 C24 121.5(4) . . ?
C20 C25 H25 119.3 . . ?
C24 C25 H25 119.3 . . ?
C24 C23 C22 120.6(4) . . ?
C24 C23 Br1 119.5(3) . . ?
C22 C23 Br1 119.8(4) . . ?
C31 C30 O2 109.2(4) . . ?
C31 C30 C33 115.8(5) . . ?
O2 C30 C33 101.4(3) . . ?
C31 C30 C32 112.1(6) . . ?
O2 C30 C32 108.7(4) . . ?
C33 C30 C32 109.0(5) . . ?
C23 C24 C25 119.4(4) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C14 C13 C12 120.4(4) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 119.8(4) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C28 C27 O6 109.9(7) . . ?
C28 C27 H27A 109.7 . . ?
O6 C27 H27A 109.7 . . ?
C28 C27 H27B 109.7 . . ?
O6 C27 H27B 109.7 . . ?
H27A C27 H27B 108.2 . . ?
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 C23 1.902(4) . ?
O5 C8 1.197(4) . ?
O2 C29 1.286(5) . ?
O2 C30 1.481(5) . ?
O4 C19 1.409(4) . ?
O4 H4 0.8200 . ?
N1 C8 1.409(4) . ?
N1 C29 1.415(4) . ?
N1 C1 1.416(4) . ?
O3 C26 1.199(5) . ?
O1 C29 1.219(5) . ?
C9 C16 1.326(5) . ?
C9 C10 1.491(5) . ?
C9 C7 1.530(4) . ?
C1 C2 1.385(5) . ?
C1 C6 1.390(5) . ?
O6 C26 1.323(6) . ?
O6 C27 1.506(6) . ?
C6 C5 1.376(5) . ?
C6 C7 1.504(4) . ?
C10 C11 1.385(5) . ?
C10 C15 1.389(5) . ?
C8 C7 1.552(4) . ?
C16 C17 1.501(5) . ?
C16 H16 0.9300 . ?
C7 C19 1.584(5) . ?
C20 C25 1.374(5) . ?
C20 C21 1.380(5) . ?
C20 C17 1.521(5) . ?
C2 C3 1.376(6) . ?
C2 H2 0.9300 . ?
C18 C17 1.514(5) . ?
C18 C19 1.519(5) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C17 H17 0.9800 . ?
C21 C22 1.382(6) . ?
C21 H21 0.9300 . ?
C5 C4 1.381(5) . ?
C5 H5 0.9300 . ?
C11 C12 1.389(6) . ?
C11 H11 0.9300 . ?
C26 C19 1.533(5) . ?
C3 C4 1.378(6) . ?
C3 H3 0.9300 . ?
C15 C14 1.384(6) . ?
C15 H15 0.9300 . ?
C4 H4A 0.9300 . ?
C22 C23 1.370(6) . ?
C22 H22 0.9300 . ?
C12 C13 1.380(7) . ?
C12 H12 0.9300 . ?
C25 C24 1.384(6) . ?
C25 H25 0.9300 . ?
C23 C24 1.361(7) . ?
C30 C31 1.456(8) . ?
C30 C33 1.494(7) . ?
C30 C32 1.540(8) . ?
C24 H24 0.9300 . ?
C13 C14 1.368(7) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C28 C27 1.298(9) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
