#------------------------------------------------------------------------------
#$Date: 2019-06-07 12:40:17 +0300 (Fri, 07 Jun 2019) $
#$Revision: 215756 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/12/1551277.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_1551277
loop_
_publ_author_name
'Evijola Llabani'
'Robert W. Hicklin'
'Hyang Yeon Lee'
'Stephen E. Motika'
'Lisa A. Crawford'
'Eranthie Weerapana'
'Paul J. Hergenrother'
_publ_section_title
;
 Diverse compounds from pleuromutilin lead to a thioredoxin inhibitor and
 inducer of ferroptosis
;
_journal_name_full               'Nature Chemistry'
_journal_page_first              521
_journal_page_last               532
_journal_paper_doi               10.1038/s41557-019-0261-6
_journal_volume                  11
_journal_year                    2019
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C22 H31 Cl O3'
_chemical_formula_sum            'C22 H31 Cl O3'
_chemical_formula_weight         378.92
_space_group_IT_number           145
_space_group_name_Hall           'P 32'
_space_group_name_H-M_alt        'P 32'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 32'
_symmetry_space_group_name_H-M   'P 32'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   13.1784(16)
_cell_length_b                   13.1784(16)
_cell_length_c                   9.8668(12)
_cell_measurement_reflns_used    8100
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      26.42
_cell_measurement_theta_min      2.73
_cell_volume                     1484.0(3)
_computing_cell_refinement       'SAINT V7.68A (Bruker, 2005)'
_computing_data_collection       'APEX2 V2010.11-3 (Bruker, 2010)'
_computing_data_reduction
; 
SAINT V7.68A, XPREP V2005/2, SADABS V2007/4, TWINABS V2007/5 
(Bruker, 2005 & 2007) 
;
_computing_molecular_graphics
; 
SHELXTL V6.12 (Bruker, 2005), CrystalMaker v2.1.3 (CrystalMaker, 1994) 
;
_computing_publication_material  'XCIF V6.12 (Bruker, 2005)'
_computing_structure_refinement  'SHELXTL V6.12 (Bruker, 2005)'
_computing_structure_solution    'SHELXTL V6.12 (Bruker, 2005)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Siemens Platform/ApexII CCD'
_diffrn_measurement_method       'profile data from φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_wavelength_id  bm61uas
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_sigmaI/netI    0.0245
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            17657
_diffrn_reflns_theta_full        26.44
_diffrn_reflns_theta_max         26.44
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    0.212
_exptl_absorpt_correction_T_max  0.9701
_exptl_absorpt_correction_T_min  0.9358
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'SHELXTL/XPREP V2005/2 (Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             612
_exptl_crystal_id                bm61uas
_exptl_crystal_preparation
; 
The data crystal was mounted using oil (Parantone-N, Exxon) to a 
0.3 mm cryo-loop (Hampton Research) with the (2 -3 2) 
scattering planes roughly normal to the spindle axis. 
;
_exptl_crystal_size_max          0.487
_exptl_crystal_size_mid          0.262
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.153
_refine_diff_density_min         -0.136
_refine_diff_density_rms         0.034
_refine_ls_abs_structure_details
; 
Flack (1983),  2033 Friedels 
Hooft,R.; Straver, L.; Spek, A. (2008) 
;
_refine_ls_abs_structure_Flack   0.01(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4075
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0273
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0391P)²+0.1780P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0675
_refine_ls_wR_factor_ref         0.0689
_reflns_number_gt                3903
_reflns_number_total             4075
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            41557_2019_261_MOESM98_ESM.cif
_cod_data_source_block           bm61uas
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Trigonal' was changed to
'trigonal' in accordance with the built-in table derived from the CIF
Core dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1484.0(5)
_cod_original_sg_symbol_H-M      'P3(2)   '
_cod_database_code               1551277
_refine_ls_abs_structure_hooft   0.004(17)
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
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
Cl1 Cl 0.25469(4) 0.60397(4) 0.32584(4) 0.03688(11) Uani 1 1 d . . .
O1 O 0.38606(8) 0.43266(8) 0.50860(10) 0.0225(2) Uani 1 1 d . . .
O2 O 0.20880(10) 0.41859(11) 0.52371(12) 0.0375(3) Uani 1 1 d . . .
O3 O 0.58222(12) 0.17171(12) 0.63156(13) 0.0438(3) Uani 1 1 d . . .
C1 C 0.35047(12) 0.33623(12) 0.60723(13) 0.0199(3) Uani 1 1 d D . .
H1 H 0.2647(3) 0.2836(12) 0.5913(17) 0.024 Uiso 1 1 d D . .
C2 C 0.42183(12) 0.27403(12) 0.57465(13) 0.0211(3) Uani 1 1 d . . .
C3 C 0.35610(14) 0.17399(13) 0.46934(14) 0.0250(3) Uani 1 1 d . . .
H3 H 0.4068 0.1390 0.4511 0.030 Uiso 1 1 calc R . .
C4 C 0.23905(14) 0.07538(13) 0.52574(14) 0.0266(3) Uani 1 1 d . . .
H4A H 0.1843 0.1057 0.5361 0.032 Uiso 1 1 calc R . .
H4B H 0.2046 0.0107 0.4590 0.032 Uiso 1 1 calc R . .
C5 C 0.25006(14) 0.02630(13) 0.66254(14) 0.0254(3) Uani 1 1 d . . .
H5A H 0.2933 -0.0165 0.6493 0.031 Uiso 1 1 calc R . .
H5B H 0.1707 -0.0304 0.6962 0.031 Uiso 1 1 calc R . .
C6 C 0.31433(13) 0.12310(12) 0.77054(13) 0.0214(3) Uani 1 1 d . . .
C7 C 0.23305(12) 0.16918(12) 0.82204(13) 0.0210(3) Uani 1 1 d D . .
H7 H 0.1814(12) 0.1666(15) 0.7463(12) 0.025 Uiso 1 1 d D . .
C8 C 0.30458(12) 0.29898(12) 0.86834(14) 0.0200(3) Uani 1 1 d . . .
H8 H 0.3678 0.3053 0.9299 0.024 Uiso 1 1 calc R . .
C9 C 0.36646(12) 0.38875(12) 0.74965(13) 0.0205(3) Uani 1 1 d . . .
H9A H 0.3367 0.4444 0.7491 0.025 Uiso 1 1 calc R . .
H9B H 0.4514 0.4343 0.7695 0.025 Uiso 1 1 calc R . .
C10 C 0.30577(13) 0.46323(12) 0.47787(14) 0.0229(3) Uani 1 1 d . . .
C11 C 0.35783(14) 0.56248(13) 0.37598(15) 0.0267(3) Uani 1 1 d . . .
H11A H 0.3845 0.5376 0.2952 0.032 Uiso 1 1 calc R . .
H11B H 0.4269 0.6308 0.4165 0.032 Uiso 1 1 calc R . .
C12 C 0.54646(13) 0.36409(14) 0.52628(16) 0.0278(3) Uani 1 1 d . . .
H12A H 0.5886 0.3232 0.5010 0.042 Uiso 1 1 calc R . .
H12B H 0.5886 0.4196 0.5996 0.042 Uiso 1 1 calc R . .
H12C H 0.5413 0.4067 0.4476 0.042 Uiso 1 1 calc R . .
C13 C 0.43133(12) 0.21756(12) 0.70723(14) 0.0201(3) Uani 1 1 d . . .
H13 H 0.4682 0.2823 0.7752 0.024 Uiso 1 1 calc R . .
C14 C 0.50437(14) 0.15669(14) 0.70806(15) 0.0273(3) Uani 1 1 d . . .
C15 C 0.46326(16) 0.07176(15) 0.82683(16) 0.0321(3) Uani 1 1 d . . .
H15A H 0.5266 0.0957 0.8946 0.039 Uiso 1 1 calc R . .
H15B H 0.4390 -0.0086 0.7956 0.039 Uiso 1 1 calc R . .
C16 C 0.35937(15) 0.07683(14) 0.88752(14) 0.0270(3) Uani 1 1 d . . .
H16A H 0.3843 0.1307 0.9662 0.032 Uiso 1 1 calc R . .
H16B H 0.2976 -0.0019 0.9172 0.032 Uiso 1 1 calc R . .
C17 C 0.33401(17) 0.21517(15) 0.33285(16) 0.0363(4) Uani 1 1 d . . .
H17A H 0.2958 0.1483 0.2708 0.054 Uiso 1 1 calc R . .
H17B H 0.4088 0.2746 0.2940 0.054 Uiso 1 1 calc R . .
H17C H 0.2833 0.2489 0.3465 0.054 Uiso 1 1 calc R . .
C18 C 0.15001(14) 0.08953(13) 0.93422(16) 0.0304(3) Uani 1 1 d . . .
H18A H 0.0865 0.1069 0.9473 0.046 Uiso 1 1 calc R . .
H18B H 0.1938 0.1037 1.0190 0.046 Uiso 1 1 calc R . .
H18C H 0.1169 0.0073 0.9077 0.046 Uiso 1 1 calc R . .
C19 C 0.23018(13) 0.33552(12) 0.95003(14) 0.0221(3) Uani 1 1 d . . .
C20 C 0.13232(14) 0.33609(14) 0.87732(16) 0.0294(3) Uani 1 1 d . . .
H20 H 0.1097 0.2954 0.7934 0.035 Uiso 1 1 calc R . .
C21 C 0.07355(16) 0.38708(17) 0.9170(2) 0.0389(4) Uani 1 1 d . . .
H21A H 0.0928 0.4289 1.0003 0.047 Uiso 1 1 calc R . .
H21B H 0.0118 0.3822 0.8625 0.047 Uiso 1 1 calc R . .
C22 C 0.25276(15) 0.36346(14) 1.08032(16) 0.0309(3) Uani 1 1 d . . .
H22A H 0.2050 0.3850 1.1308 0.037 Uiso 1 1 calc R . .
H22B H 0.3166 0.3619 1.1229 0.037 Uiso 1 1 calc R . .
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'
Cl Cl 0.1484 0.1585 '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
C10 O1 C1 116.62(10) . .
O1 C1 C9 107.60(10) . .
O1 C1 C2 107.50(11) . .
C9 C1 C2 116.32(11) . .
O1 C1 H1 104.8(10) . .
C9 C1 H1 108.0(10) . .
C2 C1 H1 111.9(10) . .
C13 C2 C12 108.75(12) . .
C13 C2 C3 107.62(11) . .
C12 C2 C3 111.84(12) . .
C13 C2 C1 107.15(10) . .
C12 C2 C1 110.43(11) . .
C3 C2 C1 110.87(11) . .
C17 C3 C4 109.19(13) . .
C17 C3 C2 114.21(12) . .
C4 C3 C2 111.81(11) . .
C17 C3 H3 107.1 . .
C4 C3 H3 107.1 . .
C2 C3 H3 107.1 . .
C5 C4 C3 114.04(12) . .
C5 C4 H4A 108.7 . .
C3 C4 H4A 108.7 . .
C5 C4 H4B 108.7 . .
C3 C4 H4B 108.7 . .
H4A C4 H4B 107.6 . .
C4 C5 C6 112.70(12) . .
C4 C5 H5A 109.1 . .
C6 C5 H5A 109.1 . .
C4 C5 H5B 109.1 . .
C6 C5 H5B 109.1 . .
H5A C5 H5B 107.8 . .
C13 C6 C5 107.40(11) . .
C13 C6 C16 101.11(12) . .
C5 C6 C16 110.26(11) . .
C13 C6 C7 114.88(11) . .
C5 C6 C7 110.26(12) . .
C16 C6 C7 112.49(11) . .
C18 C7 C8 111.85(12) . .
C18 C7 C6 111.18(12) . .
C8 C7 C6 111.62(11) . .
C18 C7 H7 105.9(10) . .
C8 C7 H7 106.6(10) . .
C6 C7 H7 109.4(10) . .
C19 C8 C7 111.85(11) . .
C19 C8 C9 109.29(11) . .
C7 C8 C9 114.24(11) . .
C19 C8 H8 107.0 . .
C7 C8 H8 107.0 . .
C9 C8 H8 107.0 . .
C1 C9 C8 116.13(11) . .
C1 C9 H9A 108.3 . .
C8 C9 H9A 108.3 . .
C1 C9 H9B 108.3 . .
C8 C9 H9B 108.3 . .
H9A C9 H9B 107.4 . .
O2 C10 O1 125.14(13) . .
O2 C10 C11 125.92(13) . .
O1 C10 C11 108.94(12) . .
C10 C11 Cl1 111.46(11) . .
C10 C11 H11A 109.3 . .
Cl1 C11 H11A 109.3 . .
C10 C11 H11B 109.3 . .
Cl1 C11 H11B 109.3 . .
H11A C11 H11B 108.0 . .
C2 C12 H12A 109.5 . .
C2 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C2 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C14 C13 C2 118.82(11) . .
C14 C13 C6 102.18(11) . .
C2 C13 C6 116.23(11) . .
C14 C13 H13 106.2 . .
C2 C13 H13 106.2 . .
C6 C13 H13 106.2 . .
O3 C14 C15 124.26(14) . .
O3 C14 C13 128.04(14) . .
C15 C14 C13 107.69(12) . .
C14 C15 C16 105.51(12) . .
C14 C15 H15A 110.6 . .
C16 C15 H15A 110.6 . .
C14 C15 H15B 110.6 . .
C16 C15 H15B 110.6 . .
H15A C15 H15B 108.8 . .
C15 C16 C6 104.63(12) . .
C15 C16 H16A 110.8 . .
C6 C16 H16A 110.8 . .
C15 C16 H16B 110.8 . .
C6 C16 H16B 110.8 . .
H16A C16 H16B 108.9 . .
C3 C17 H17A 109.5 . .
C3 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C3 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C7 C18 H18A 109.5 . .
C7 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C7 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C22 C19 C20 122.87(14) . .
C22 C19 C8 120.63(14) . .
C20 C19 C8 116.50(12) . .
C21 C20 C19 126.62(16) . .
C21 C20 H20 116.7 . .
C19 C20 H20 116.7 . .
C20 C21 H21A 120.0 . .
C20 C21 H21B 120.0 . .
H21A C21 H21B 120.0 . .
C19 C22 H22A 120.0 . .
C19 C22 H22B 120.0 . .
H22A C22 H22B 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl1 C11 1.7704(15) .
O1 C10 1.3417(17) .
O1 C1 1.4785(16) .
O2 C10 1.1967(18) .
O3 C14 1.208(2) .
C1 C9 1.5337(18) .
C1 C2 1.5590(19) .
C1 H1 0.9998(10) .
C2 C13 1.5407(19) .
C2 C12 1.544(2) .
C2 C3 1.5576(19) .
C3 C17 1.533(2) .
C3 C4 1.540(2) .
C3 H3 1.0000 .
C4 C5 1.535(2) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C6 1.549(2) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 C13 1.5485(19) .
C6 C16 1.5551(19) .
C6 C7 1.5572(19) .
C7 C18 1.5413(19) .
C7 C8 1.5526(19) .
C7 H7 0.9997(10) .
C8 C19 1.5216(19) .
C8 C9 1.5720(19) .
C8 H8 1.0000 .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 C11 1.515(2) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 C14 1.530(2) .
C13 H13 1.0000 .
C14 C15 1.521(2) .
C15 C16 1.526(2) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 C22 1.329(2) .
C19 C20 1.479(2) .
C20 C21 1.314(2) .
C20 H20 0.9500 .
C21 H21A 0.9500 .
C21 H21B 0.9500 .
C22 H22A 0.9500 .
C22 H22B 0.9500 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C10 O1 C1 C9 -82.39(14) . . . .
C10 O1 C1 C2 151.62(11) . . . .
O1 C1 C2 C13 153.83(11) . . . .
C9 C1 C2 C13 33.19(16) . . . .
O1 C1 C2 C12 35.53(14) . . . .
C9 C1 C2 C12 -85.10(14) . . . .
O1 C1 C2 C3 -89.00(13) . . . .
C9 C1 C2 C3 150.37(12) . . . .
C13 C2 C3 C17 177.19(13) . . . .
C12 C2 C3 C17 -63.42(17) . . . .
C1 C2 C3 C17 60.30(16) . . . .
C13 C2 C3 C4 52.58(15) . . . .
C12 C2 C3 C4 171.97(12) . . . .
C1 C2 C3 C4 -64.31(15) . . . .
C17 C3 C4 C5 179.71(13) . . . .
C2 C3 C4 C5 -52.93(16) . . . .
C3 C4 C5 C6 52.92(17) . . . .
C4 C5 C6 C13 -51.91(15) . . . .
C4 C5 C6 C16 -161.24(13) . . . .
C4 C5 C6 C7 73.94(15) . . . .
C13 C6 C7 C18 -155.16(12) . . . .
C5 C6 C7 C18 83.33(14) . . . .
C16 C6 C7 C18 -40.20(16) . . . .
C13 C6 C7 C8 -29.50(16) . . . .
C5 C6 C7 C8 -151.01(11) . . . .
C16 C6 C7 C8 85.46(14) . . . .
C18 C7 C8 C19 -40.64(16) . . . .
C6 C7 C8 C19 -165.92(11) . . . .
C18 C7 C8 C9 -165.44(12) . . . .
C6 C7 C8 C9 69.27(15) . . . .
O1 C1 C9 C8 164.91(11) . . . .
C2 C1 C9 C8 -74.50(15) . . . .
C19 C8 C9 C1 -127.66(13) . . . .
C7 C8 C9 C1 -1.50(17) . . . .
C1 O1 C10 O2 -0.1(2) . . . .
C1 O1 C10 C11 -179.92(11) . . . .
O2 C10 C11 Cl1 -1.9(2) . . . .
O1 C10 C11 Cl1 177.85(10) . . . .
C12 C2 C13 C14 -56.62(16) . . . .
C3 C2 C13 C14 64.72(16) . . . .
C1 C2 C13 C14 -175.99(12) . . . .
C12 C2 C13 C6 -179.27(12) . . . .
C3 C2 C13 C6 -57.93(15) . . . .
C1 C2 C13 C6 61.36(15) . . . .
C5 C6 C13 C14 -73.63(13) . . . .
C16 C6 C13 C14 41.93(13) . . . .
C7 C6 C13 C14 163.32(11) . . . .
C5 C6 C13 C2 57.37(15) . . . .
C16 C6 C13 C2 172.93(11) . . . .
C7 C6 C13 C2 -65.68(15) . . . .
C2 C13 C14 O3 22.1(2) . . . .
C6 C13 C14 O3 151.53(16) . . . .
C2 C13 C14 C15 -158.77(13) . . . .
C6 C13 C14 C15 -29.37(14) . . . .
O3 C14 C15 C16 -176.38(16) . . . .
C13 C14 C15 C16 4.47(16) . . . .
C14 C15 C16 C6 22.29(16) . . . .
C13 C6 C16 C15 -40.09(14) . . . .
C5 C6 C16 C15 73.33(16) . . . .
C7 C6 C16 C15 -163.15(12) . . . .
C7 C8 C19 C22 114.29(15) . . . .
C9 C8 C19 C22 -118.19(15) . . . .
C7 C8 C19 C20 -64.78(16) . . . .
C9 C8 C19 C20 62.74(16) . . . .
C22 C19 C20 C21 16.5(3) . . . .
C8 C19 C20 C21 -164.42(16) . . . .

_cod_database_fobs_code 1551277
