# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_NV2222
_database_code_depnum_ccdc_archive 'CCDC 2253009'
loop_
_audit_author_name
_audit_author_address
'Prof. Dr. Anthony Linden'
;University of Zurich
Switzerland
;
_audit_update_record             
;
2023-03-30 deposited with the CCDC.	2023-06-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
'ethyl (E)-3-(2-(dimethylamino)-2-oxoethyl)-5,5-dimethyl-4-((methylthio)methyl)hex-2-enoate'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H29 N O3 S'
_chemical_formula_sum            'C16 H29 N O3 S'
_chemical_formula_weight         315.46

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.4240(3)
_cell_length_b                   8.9236(4)
_cell_length_c                   14.0704(6)
_cell_angle_alpha                104.564(4)
_cell_angle_beta                 99.048(3)
_cell_angle_gamma                94.974(4)
_cell_volume                     883.16(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    160(2)
_cell_measurement_reflns_used    8196
_cell_measurement_theta_min      3.2410
_cell_measurement_theta_max      73.0220

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.04
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 -2 0.0138
0 -1 2 0.0218
0 -1 -1 0.0660
0 1 1 0.0673
-1 0 0 0.1052
2 -1 0 0.0590
-1 -4 5 0.0209
-3 -1 7 0.0877
0 6 -4 0.0372
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0010 0.9964 -1.9978 -0.1701 0.1034 -0.1524
-0.0010 -0.9964 1.9978 0.1701 -0.1034 0.1524
0.0012 -1.0069 -0.9927 -0.1338 0.0551 0.1900
-0.0012 1.0069 0.9927 0.1338 -0.0551 -0.1900
-0.9992 -0.0006 -0.0009 0.0636 0.1986 0.0375
1.9989 -1.0022 0.0059 -0.1597 -0.3949 0.1025
-1.0011 -3.9967 5.0000 0.4401 -0.0565 0.6846
-3.0023 -0.9806 6.9795 0.8673 0.2283 0.2021
0.0003 6.0064 -4.0123 -0.2102 0.1977 -1.0145
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_F_000             344
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_absorpt_coefficient_mu    1.701
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.637
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model 
plus an empirical absorption correction using spherical harmonics, 
implemented in the SCALE3 ABSPACK scaling algorithm.
CrysAlisPro, Version 1.171.42.57a (Rigaku Oxford Diffraction, 2022)
;
_oxdiff_exptl_absorpt_empirical_full_min 0.246
_oxdiff_exptl_absorpt_empirical_full_max 2.187
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;

_exptl_special_details           
;
Data collection and full structure determination
done by Prof. Anthony Linden: anthony.linden@chem.uzh.ch

The crystal was cut from a large irregular lump, but was not of very 
high quality and consequently the overall quality of the data and 
results is slightly suboptimal.

Solvent used: ethyl acetate / chloroform
Cooling Device: Oxford Instruments Cryojet XL
Crystal mount: on a cryo-loop
Frames collected: 2554
Seconds exposure per frame: 3.5-15.0
Degrees rotation per frame: 1.0
Crystal-detector distance (mm): 55.0
Client: Ivan Cheng Sanchez
Sample code: CHE-370  (NV2222)
;

_diffrn_ambient_temperature      160(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle κ-geometry diffractometer'
_diffrn_measurement_device_type  
'Oxford Diffraction SuperNova, dual radiation diffractometer'
_diffrn_detector                 'CCD area detector'
_diffrn_detector_type            'Atlas CCD area detector on a \k goniostat'
_diffrn_detector_area_resol_mean 10.3801
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            12288
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.303
_diffrn_reflns_theta_max         73.140
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             3448
_reflns_number_gt                3058
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
'CrysAlisPro, Version 1.171.42.57a (Rigaku Oxford Diffraction, 2022)'
_computing_cell_refinement       
'CrysAlisPro, Version 1.171.42.57a (Rigaku Oxford Diffraction, 2022)'
_computing_data_reduction        
'CrysAlisPro, Version 1.171.42.57a (Rigaku Oxford Diffraction, 2022)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2015b)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL-2018 and PLATON (Spek, 2015)'

_refine_special_details          
;
?
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1247P)²+0.2651P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3445
_refine_ls_number_parameters     197
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0653
_refine_ls_wR_factor_ref         0.1783
_refine_ls_wR_factor_gt          0.1702
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.078

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
S1 S 0.82481(6) 0.56643(6) 0.86534(3) 0.0300(2) Uani 1 1 d . . . . .
O1 O 0.2542(2) 0.2822(2) 0.77663(13) 0.0449(4) Uani 1 1 d . . . . .
O2 O 0.6408(2) 0.1912(3) 0.49089(12) 0.0535(5) Uani 1 1 d . . . . .
O3 O 0.9446(2) 0.1926(3) 0.52653(12) 0.0544(5) Uani 1 1 d . . . . .
N1 N 0.3567(2) 0.4597(2) 0.70232(14) 0.0343(4) Uani 1 1 d . . . . .
C1 C 0.8647(2) 0.3738(2) 0.87679(14) 0.0267(4) Uani 1 1 d . . . . .
H11 H 0.974971 0.345910 0.848357 0.032 Uiso 1 1 calc R U . . .
H12 H 0.892261 0.378147 0.948661 0.032 Uiso 1 1 calc R U . . .
C2 C 0.7035(2) 0.2434(2) 0.82496(13) 0.0244(4) Uani 1 1 d . . . . .
H2 H 0.592431 0.279304 0.851089 0.029 Uiso 1 1 calc R U . . .
C3 C 0.6607(2) 0.2209(2) 0.71210(14) 0.0251(4) Uani 1 1 d . . . . .
C4 C 0.4584(3) 0.1980(3) 0.66467(15) 0.0314(4) Uani 1 1 d . . . . .
H41 H 0.403332 0.092070 0.663050 0.038 Uiso 1 1 calc R U . . .
H42 H 0.448116 0.203881 0.594737 0.038 Uiso 1 1 calc R U . . .
C5 C 0.3485(2) 0.3176(3) 0.71908(15) 0.0315(5) Uani 1 1 d . . . . .
C6 C 0.2471(3) 0.5715(3) 0.7530(2) 0.0472(6) Uani 1 1 d . . . . .
H61 H 0.119846 0.549408 0.716447 0.071 Uiso 1 1 calc R U . . .
H62 H 0.298435 0.677659 0.755517 0.071 Uiso 1 1 calc R U . . .
H63 H 0.249522 0.562497 0.821215 0.071 Uiso 1 1 calc R U . . .
C7 C 0.4682(3) 0.5126(3) 0.63761(18) 0.0387(5) Uani 1 1 d . . . . .
H71 H 0.577858 0.581477 0.678570 0.058 Uiso 1 1 calc R U . . .
H72 H 0.396126 0.569714 0.597601 0.058 Uiso 1 1 calc R U . . .
H73 H 0.505643 0.422069 0.593134 0.058 Uiso 1 1 calc R U . . .
C8 C 0.6699(3) 0.6138(3) 0.95142(18) 0.0388(5) Uani 1 1 d . . . . .
H81 H 0.552579 0.545481 0.924936 0.058 Uiso 1 1 calc R U . . .
H82 H 0.648760 0.722940 0.960234 0.058 Uiso 1 1 calc R U . . .
H83 H 0.723840 0.598777 1.016011 0.058 Uiso 1 1 calc R U . . .
C9 C 0.7352(3) 0.0884(2) 0.85597(15) 0.0298(4) Uani 1 1 d . . . . .
C10 C 0.5846(3) -0.0442(3) 0.79551(18) 0.0436(6) Uani 1 1 d . . . . .
H101 H 0.463622 -0.011556 0.802623 0.065 Uiso 1 1 calc R U . . .
H102 H 0.598197 -0.136664 0.820277 0.065 Uiso 1 1 calc R U . . .
H103 H 0.595477 -0.069371 0.724893 0.065 Uiso 1 1 calc R U . . .
C11 C 0.7232(3) 0.1156(3) 0.96675(17) 0.0401(5) Uani 1 1 d . . . . .
H111 H 0.822833 0.196292 1.007452 0.060 Uiso 1 1 calc R U . . .
H112 H 0.734806 0.018165 0.985952 0.060 Uiso 1 1 calc R U . . .
H113 H 0.604348 0.149740 0.977616 0.060 Uiso 1 1 calc R U . . .
C12 C 0.9234(3) 0.0382(3) 0.84122(19) 0.0410(5) Uani 1 1 d . . . . .
H121 H 0.937846 0.030205 0.772140 0.062 Uiso 1 1 calc R U . . .
H122 H 0.931881 -0.063472 0.855028 0.062 Uiso 1 1 calc R U . . .
H123 H 1.020754 0.115900 0.887043 0.062 Uiso 1 1 calc R U . . .
C13 C 0.7970(3) 0.2181(2) 0.66013(14) 0.0296(4) Uani 1 1 d . . . . .
H13 H 0.918531 0.229811 0.696983 0.036 Uiso 1 1 calc R U . . .
C14 C 0.7789(3) 0.1987(3) 0.55161(15) 0.0334(5) Uani 1 1 d . . . . .
C15 C 0.9520(4) 0.1725(4) 0.42137(19) 0.0563(7) Uani 1 1 d . . . . .
H151 H 0.842522 0.207485 0.387664 0.068 Uiso 1 1 calc R U . . .
H152 H 0.954014 0.061091 0.387944 0.068 Uiso 1 1 calc R U . . .
C16 C 1.1205(5) 0.2668(5) 0.4156(2) 0.0689(10) Uani 1 1 d . . . . .
H161 H 1.127851 0.256791 0.345420 0.103 Uiso 1 1 calc R U . . .
H162 H 1.228121 0.229845 0.447955 0.103 Uiso 1 1 calc R U . . .
H163 H 1.117934 0.376620 0.449724 0.103 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 C8 1.798(2) . ?
S1 C1 1.811(2) . ?
O1 C5 1.230(3) . ?
O2 C14 1.212(3) . ?
O3 C14 1.333(3) . ?
O3 C15 1.455(3) . ?
N1 C5 1.345(3) . ?
N1 C7 1.457(3) . ?
N1 C6 1.460(3) . ?
C1 C2 1.542(3) . ?
C1 H11 0.9900 . ?
C1 H12 0.9900 . ?
C2 C3 1.527(2) . ?
C2 C9 1.576(3) . ?
C2 H2 1.0000 . ?
C3 C13 1.337(3) . ?
C3 C4 1.518(2) . ?
C4 C5 1.526(3) . ?
C4 H41 0.9900 . ?
C4 H42 0.9900 . ?
C6 H61 0.9800 . ?
C6 H62 0.9800 . ?
C6 H63 0.9800 . ?
C7 H71 0.9800 . ?
C7 H72 0.9800 . ?
C7 H73 0.9800 . ?
C8 H81 0.9800 . ?
C8 H82 0.9800 . ?
C8 H83 0.9800 . ?
C9 C10 1.529(3) . ?
C9 C12 1.533(3) . ?
C9 C11 1.534(3) . ?
C10 H101 0.9800 . ?
C10 H102 0.9800 . ?
C10 H103 0.9800 . ?
C11 H111 0.9800 . ?
C11 H112 0.9800 . ?
C11 H113 0.9800 . ?
C12 H121 0.9800 . ?
C12 H122 0.9800 . ?
C12 H123 0.9800 . ?
C13 C14 1.476(3) . ?
C13 H13 0.9500 . ?
C15 C16 1.471(4) . ?
C15 H151 0.9900 . ?
C15 H152 0.9900 . ?
C16 H161 0.9800 . ?
C16 H162 0.9800 . ?
C16 H163 0.9800 . ?

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
C8 S1 C1 100.18(10) . . ?
C14 O3 C15 116.71(19) . . ?
C5 N1 C7 125.16(19) . . ?
C5 N1 C6 118.13(19) . . ?
C7 N1 C6 116.7(2) . . ?
C2 C1 S1 114.93(12) . . ?
C2 C1 H11 108.5 . . ?
S1 C1 H11 108.5 . . ?
C2 C1 H12 108.5 . . ?
S1 C1 H12 108.5 . . ?
H11 C1 H12 107.5 . . ?
C3 C2 C1 111.99(15) . . ?
C3 C2 C9 113.85(15) . . ?
C1 C2 C9 111.08(14) . . ?
C3 C2 H2 106.5 . . ?
C1 C2 H2 106.5 . . ?
C9 C2 H2 106.5 . . ?
C13 C3 C4 123.49(17) . . ?
C13 C3 C2 120.33(16) . . ?
C4 C3 C2 116.15(16) . . ?
C3 C4 C5 113.81(16) . . ?
C3 C4 H41 108.8 . . ?
C5 C4 H41 108.8 . . ?
C3 C4 H42 108.8 . . ?
C5 C4 H42 108.8 . . ?
H41 C4 H42 107.7 . . ?
O1 C5 N1 121.6(2) . . ?
O1 C5 C4 119.6(2) . . ?
N1 C5 C4 118.79(18) . . ?
N1 C6 H61 109.5 . . ?
N1 C6 H62 109.5 . . ?
H61 C6 H62 109.5 . . ?
N1 C6 H63 109.5 . . ?
H61 C6 H63 109.5 . . ?
H62 C6 H63 109.5 . . ?
N1 C7 H71 109.5 . . ?
N1 C7 H72 109.5 . . ?
H71 C7 H72 109.5 . . ?
N1 C7 H73 109.5 . . ?
H71 C7 H73 109.5 . . ?
H72 C7 H73 109.5 . . ?
S1 C8 H81 109.5 . . ?
S1 C8 H82 109.5 . . ?
H81 C8 H82 109.5 . . ?
S1 C8 H83 109.5 . . ?
H81 C8 H83 109.5 . . ?
H82 C8 H83 109.5 . . ?
C10 C9 C12 108.98(19) . . ?
C10 C9 C11 107.91(18) . . ?
C12 C9 C11 108.51(18) . . ?
C10 C9 C2 110.26(16) . . ?
C12 C9 C2 112.45(17) . . ?
C11 C9 C2 108.62(17) . . ?
C9 C10 H101 109.5 . . ?
C9 C10 H102 109.5 . . ?
H101 C10 H102 109.5 . . ?
C9 C10 H103 109.5 . . ?
H101 C10 H103 109.5 . . ?
H102 C10 H103 109.5 . . ?
C9 C11 H111 109.5 . . ?
C9 C11 H112 109.5 . . ?
H111 C11 H112 109.5 . . ?
C9 C11 H113 109.5 . . ?
H111 C11 H113 109.5 . . ?
H112 C11 H113 109.5 . . ?
C9 C12 H121 109.5 . . ?
C9 C12 H122 109.5 . . ?
H121 C12 H122 109.5 . . ?
C9 C12 H123 109.5 . . ?
H121 C12 H123 109.5 . . ?
H122 C12 H123 109.5 . . ?
C3 C13 C14 126.95(17) . . ?
C3 C13 H13 116.5 . . ?
C14 C13 H13 116.5 . . ?
O2 C14 O3 122.26(19) . . ?
O2 C14 C13 128.4(2) . . ?
O3 C14 C13 109.36(17) . . ?
O3 C15 C16 107.8(2) . . ?
O3 C15 H151 110.1 . . ?
C16 C15 H151 110.1 . . ?
O3 C15 H152 110.1 . . ?
C16 C15 H152 110.1 . . ?
H151 C15 H152 108.5 . . ?
C15 C16 H161 109.5 . . ?
C15 C16 H162 109.5 . . ?
H161 C16 H162 109.5 . . ?
C15 C16 H163 109.5 . . ?
H161 C16 H163 109.5 . . ?
H162 C16 H163 109.5 . . ?

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
_geom_torsion_publ_flag
C8 S1 C1 C2 74.44(16) . . . . ?
S1 C1 C2 C3 62.35(18) . . . . ?
S1 C1 C2 C9 -169.12(13) . . . . ?
C1 C2 C3 C13 44.4(2) . . . . ?
C9 C2 C3 C13 -82.7(2) . . . . ?
C1 C2 C3 C4 -137.31(17) . . . . ?
C9 C2 C3 C4 95.63(19) . . . . ?
C13 C3 C4 C5 -133.3(2) . . . . ?
C2 C3 C4 C5 48.4(2) . . . . ?
C7 N1 C5 O1 178.31(19) . . . . ?
C6 N1 C5 O1 -1.2(3) . . . . ?
C7 N1 C5 C4 -2.0(3) . . . . ?
C6 N1 C5 C4 178.51(18) . . . . ?
C3 C4 C5 O1 -99.9(2) . . . . ?
C3 C4 C5 N1 80.4(2) . . . . ?
C3 C2 C9 C10 -46.4(2) . . . . ?
C1 C2 C9 C10 -173.97(17) . . . . ?
C3 C2 C9 C12 75.4(2) . . . . ?
C1 C2 C9 C12 -52.1(2) . . . . ?
C3 C2 C9 C11 -164.49(17) . . . . ?
C1 C2 C9 C11 68.0(2) . . . . ?
C4 C3 C13 C14 2.3(3) . . . . ?
C2 C3 C13 C14 -179.50(18) . . . . ?
C15 O3 C14 O2 -1.4(4) . . . . ?
C15 O3 C14 C13 179.6(2) . . . . ?
C3 C13 C14 O2 4.8(4) . . . . ?
C3 C13 C14 O3 -176.3(2) . . . . ?
C14 O3 C15 C16 142.7(3) . . . . ?


