# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_Badmus1
_database_code_depnum_ccdc_archive 'CCDC 1983450'
loop_
_audit_author_name
_audit_author_address
'Frank R. Fronczek'
;Department of Chemistry  Louisiana State University
United States of America
;
_audit_update_record             
;
2020-02-11 deposited with the CCDC.	2020-03-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H24 O2'
_chemical_formula_sum            'C21 H24 O2'
_chemical_formula_weight         308.40

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.0157(8)
_cell_length_b                   9.4167(5)
_cell_length_c                   13.1769(7)
_cell_angle_alpha                90
_cell_angle_beta                 94.249(4)
_cell_angle_gamma                90
_cell_volume                     1610.59(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    90.0(5)
_cell_measurement_reflns_used    3580
_cell_measurement_theta_min      2.66
_cell_measurement_theta_max      31.38
_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_F_000             664
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.080
_shelx_estimated_absorpt_T_min   0.983
_shelx_estimated_absorpt_T_max   0.998
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.918
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      90.0(5)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'TRIUMPH curved graphite'
_diffrn_measurement_device_type  'Bruker Kappa APEX-II DUO'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18011
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.122
_diffrn_reflns_theta_max         31.535
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5371
_reflns_number_gt                4009
_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0898P)²+0.2215P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5371
_refine_ls_number_parameters     209
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0536
_refine_ls_wR_factor_ref         0.1516
_refine_ls_wR_factor_gt          0.1375
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
O1 O 0.82304(8) 0.63494(10) 0.22081(7) 0.0181(2) Uani 1 1 d . . . . .
O2 O 0.70657(7) 0.64591(9) 0.49575(6) 0.01316(18) Uani 1 1 d . . . . .
C1 C 0.80380(9) 0.65462(13) 0.30876(9) 0.0135(2) Uani 1 1 d . . . . .
C2 C 0.74123(10) 0.77874(13) 0.34434(9) 0.0134(2) Uani 1 1 d . . . . .
H2 H 0.708360 0.830187 0.283984 0.016 Uiso 1 1 calc R U . . .
C3 C 0.81890(10) 0.87750(14) 0.40338(10) 0.0167(2) Uani 1 1 d . . . . .
H3A H 0.865275 0.918870 0.354963 0.020 Uiso 1 1 calc R U . . .
H3B H 0.780644 0.956648 0.432603 0.020 Uiso 1 1 calc R U . . .
C4 C 0.88488(10) 0.80380(14) 0.48980(10) 0.0174(2) Uani 1 1 d . . . . .
H4A H 0.843547 0.794322 0.549555 0.021 Uiso 1 1 calc R U . . .
H4B H 0.944919 0.864788 0.509940 0.021 Uiso 1 1 calc R U . . .
C5 C 0.92401(10) 0.65546(14) 0.46099(10) 0.0160(2) Uani 1 1 d . . . . .
H5A H 0.945932 0.603595 0.524282 0.019 Uiso 1 1 calc R U . . .
H5B H 0.985471 0.667452 0.421834 0.019 Uiso 1 1 calc R U . . .
C6 C 0.84419(9) 0.56371(13) 0.39768(9) 0.0130(2) Uani 1 1 d . . . . .
H6 H 0.878696 0.477389 0.371944 0.016 Uiso 1 1 calc R U . . .
C7 C 0.65581(9) 0.71425(13) 0.40794(9) 0.0134(2) Uani 1 1 d . . . . .
C8 C 0.57536(10) 0.82115(14) 0.44000(10) 0.0176(3) Uani 1 1 d . . . . .
H8 H 0.611493 0.910817 0.462307 0.021 Uiso 1 1 calc R U . . .
C9 C 0.49967(11) 0.85454(16) 0.34719(11) 0.0226(3) Uani 1 1 d . . . . .
H9A H 0.446363 0.921051 0.368358 0.027 Uiso 1 1 calc R U . . .
H9B H 0.537660 0.902564 0.294596 0.027 Uiso 1 1 calc R U . . .
C10 C 0.44732(11) 0.72335(17) 0.30111(11) 0.0241(3) Uani 1 1 d . . . . .
H10A H 0.400093 0.751568 0.242217 0.029 Uiso 1 1 calc R U . . .
H10B H 0.405663 0.678292 0.352137 0.029 Uiso 1 1 calc R U . . .
C11 C 0.52588(10) 0.61508(16) 0.26599(10) 0.0196(3) Uani 1 1 d . . . . .
H11A H 0.490324 0.524702 0.247687 0.024 Uiso 1 1 calc R U . . .
H11B H 0.556700 0.651598 0.204667 0.024 Uiso 1 1 calc R U . . .
C12 C 0.60903(9) 0.58864(14) 0.34814(9) 0.0148(2) Uani 1 1 d . . . . .
C13 C 0.66249(10) 0.47283(13) 0.37745(9) 0.0144(2) Uani 1 1 d . . . . .
H13 H 0.649321 0.378809 0.353789 0.017 Uiso 1 1 calc R U . . .
C14 C 0.74843(9) 0.51824(12) 0.45563(9) 0.0120(2) Uani 1 1 d . . . . .
C15 C 0.51791(11) 0.76411(16) 0.52833(10) 0.0219(3) Uani 1 1 d . . . . .
H15A H 0.565707 0.755959 0.589104 0.033 Uiso 1 1 calc R U . . .
H15B H 0.489194 0.670418 0.510479 0.033 Uiso 1 1 calc R U . . .
H15C H 0.461947 0.829347 0.542103 0.033 Uiso 1 1 calc R U . . .
C16 C 0.77754(9) 0.41568(13) 0.54082(9) 0.0128(2) Uani 1 1 d . . . . .
C17 C 0.78691(10) 0.27107(14) 0.52087(9) 0.0155(2) Uani 1 1 d . . . . .
H17 H 0.773232 0.236360 0.453531 0.019 Uiso 1 1 calc R U . . .
C18 C 0.81624(11) 0.17754(14) 0.59942(10) 0.0180(3) Uani 1 1 d . . . . .
H18 H 0.822594 0.079126 0.585306 0.022 Uiso 1 1 calc R U . . .
C19 C 0.83632(10) 0.22657(14) 0.69822(10) 0.0169(2) Uani 1 1 d . . . . .
H19 H 0.856301 0.162252 0.751621 0.020 Uiso 1 1 calc R U . . .
C20 C 0.82692(11) 0.37043(14) 0.71824(10) 0.0183(3) Uani 1 1 d . . . . .
H20 H 0.840356 0.404780 0.785706 0.022 Uiso 1 1 calc R U . . .
C21 C 0.79789(10) 0.46470(14) 0.63989(9) 0.0162(2) Uani 1 1 d . . . . .
H21 H 0.791925 0.563119 0.654163 0.019 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
O1 C1 1.2178(15) . ?
O2 C14 1.4367(14) . ?
O2 C7 1.4409(14) . ?
C1 C6 1.5134(17) . ?
C1 C2 1.5184(17) . ?
C2 C3 1.5412(18) . ?
C2 C7 1.5638(17) . ?
C2 H2 1.0000 . ?
C3 C4 1.5399(18) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.5438(18) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.5471(17) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C14 1.5688(17) . ?
C6 H6 1.0000 . ?
C7 C12 1.5230(18) . ?
C7 C8 1.5342(18) . ?
C8 C15 1.5268(19) . ?
C8 C9 1.5449(19) . ?
C8 H8 1.0000 . ?
C9 C10 1.516(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.539(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.4938(17) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.3353(18) . ?
C13 C14 1.5246(17) . ?
C13 H13 0.9500 . ?
C14 C16 1.5078(16) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C21 1.3915(16) . ?
C16 C17 1.3939(18) . ?
C17 C18 1.3908(17) . ?
C17 H17 0.9500 . ?
C18 C19 1.3878(18) . ?
C18 H18 0.9500 . ?
C19 C20 1.3872(19) . ?
C19 H19 0.9500 . ?
C20 C21 1.3925(18) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?

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
C14 O2 C7 104.01(9) . . ?
O1 C1 C6 124.51(11) . . ?
O1 C1 C2 124.31(11) . . ?
C6 C1 C2 111.09(10) . . ?
C1 C2 C3 105.88(10) . . ?
C1 C2 C7 106.59(10) . . ?
C3 C2 C7 115.45(10) . . ?
C1 C2 H2 109.6 . . ?
C3 C2 H2 109.6 . . ?
C7 C2 H2 109.6 . . ?
C4 C3 C2 114.22(10) . . ?
C4 C3 H3A 108.7 . . ?
C2 C3 H3A 108.7 . . ?
C4 C3 H3B 108.7 . . ?
C2 C3 H3B 108.7 . . ?
H3A C3 H3B 107.6 . . ?
C3 C4 C5 113.70(10) . . ?
C3 C4 H4A 108.8 . . ?
C5 C4 H4A 108.8 . . ?
C3 C4 H4B 108.8 . . ?
C5 C4 H4B 108.8 . . ?
H4A C4 H4B 107.7 . . ?
C4 C5 C6 114.67(10) . . ?
C4 C5 H5A 108.6 . . ?
C6 C5 H5A 108.6 . . ?
C4 C5 H5B 108.6 . . ?
C6 C5 H5B 108.6 . . ?
H5A C5 H5B 107.6 . . ?
C1 C6 C5 106.41(10) . . ?
C1 C6 C14 106.76(10) . . ?
C5 C6 C14 114.58(10) . . ?
C1 C6 H6 109.6 . . ?
C5 C6 H6 109.6 . . ?
C14 C6 H6 109.6 . . ?
O2 C7 C12 102.15(9) . . ?
O2 C7 C8 110.71(10) . . ?
C12 C7 C8 113.40(10) . . ?
O2 C7 C2 107.57(9) . . ?
C12 C7 C2 107.29(10) . . ?
C8 C7 C2 114.81(10) . . ?
C15 C8 C7 111.22(11) . . ?
C15 C8 C9 110.82(11) . . ?
C7 C8 C9 108.89(10) . . ?
C15 C8 H8 108.6 . . ?
C7 C8 H8 108.6 . . ?
C9 C8 H8 108.6 . . ?
C10 C9 C8 113.11(11) . . ?
C10 C9 H9A 109.0 . . ?
C8 C9 H9A 109.0 . . ?
C10 C9 H9B 109.0 . . ?
C8 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
C9 C10 C11 111.80(11) . . ?
C9 C10 H10A 109.3 . . ?
C11 C10 H10A 109.3 . . ?
C9 C10 H10B 109.3 . . ?
C11 C10 H10B 109.3 . . ?
H10A C10 H10B 107.9 . . ?
C12 C11 C10 110.74(11) . . ?
C12 C11 H11A 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
C13 C12 C11 132.83(12) . . ?
C13 C12 C7 107.75(10) . . ?
C11 C12 C7 119.07(11) . . ?
C12 C13 C14 107.87(11) . . ?
C12 C13 H13 126.1 . . ?
C14 C13 H13 126.1 . . ?
O2 C14 C16 110.08(9) . . ?
O2 C14 C13 101.78(9) . . ?
C16 C14 C13 117.05(10) . . ?
O2 C14 C6 106.70(9) . . ?
C16 C14 C6 111.85(10) . . ?
C13 C14 C6 108.49(9) . . ?
C8 C15 H15A 109.5 . . ?
C8 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C8 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 119.19(11) . . ?
C21 C16 C14 120.38(11) . . ?
C17 C16 C14 120.40(11) . . ?
C18 C17 C16 120.09(11) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C19 C18 C17 120.64(12) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C20 C19 C18 119.35(12) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C19 C20 C21 120.30(12) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C16 C21 C20 120.43(12) . . ?
C16 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?

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
O1 C1 C2 C3 -107.92(13) . . . . ?
C6 C1 C2 C3 68.77(12) . . . . ?
O1 C1 C2 C7 128.66(13) . . . . ?
C6 C1 C2 C7 -54.66(12) . . . . ?
C1 C2 C3 C4 -54.18(14) . . . . ?
C7 C2 C3 C4 63.47(15) . . . . ?
C2 C3 C4 C5 42.15(15) . . . . ?
C3 C4 C5 C6 -40.75(15) . . . . ?
O1 C1 C6 C5 109.27(13) . . . . ?
C2 C1 C6 C5 -67.40(12) . . . . ?
O1 C1 C6 C14 -127.95(13) . . . . ?
C2 C1 C6 C14 55.38(12) . . . . ?
C4 C5 C6 C1 51.62(14) . . . . ?
C4 C5 C6 C14 -66.10(14) . . . . ?
C14 O2 C7 C12 38.42(11) . . . . ?
C14 O2 C7 C8 159.47(10) . . . . ?
C14 O2 C7 C2 -74.36(11) . . . . ?
C1 C2 C7 O2 63.58(12) . . . . ?
C3 C2 C7 O2 -53.67(13) . . . . ?
C1 C2 C7 C12 -45.68(12) . . . . ?
C3 C2 C7 C12 -162.93(10) . . . . ?
C1 C2 C7 C8 -172.71(10) . . . . ?
C3 C2 C7 C8 70.04(13) . . . . ?
O2 C7 C8 C15 -39.19(14) . . . . ?
C12 C7 C8 C15 74.95(13) . . . . ?
C2 C7 C8 C15 -161.21(11) . . . . ?
O2 C7 C8 C9 -161.58(11) . . . . ?
C12 C7 C8 C9 -47.45(14) . . . . ?
C2 C7 C8 C9 76.39(13) . . . . ?
C15 C8 C9 C10 -65.84(15) . . . . ?
C7 C8 C9 C10 56.80(15) . . . . ?
C8 C9 C10 C11 -58.87(15) . . . . ?
C9 C10 C11 C12 49.32(16) . . . . ?
C10 C11 C12 C13 144.27(15) . . . . ?
C10 C11 C12 C7 -43.48(16) . . . . ?
O2 C7 C12 C13 -22.63(12) . . . . ?
C8 C7 C12 C13 -141.80(11) . . . . ?
C2 C7 C12 C13 90.35(12) . . . . ?
O2 C7 C12 C11 163.33(11) . . . . ?
C8 C7 C12 C11 44.17(15) . . . . ?
C2 C7 C12 C11 -83.69(13) . . . . ?
C11 C12 C13 C14 171.38(13) . . . . ?
C7 C12 C13 C14 -1.51(13) . . . . ?
C7 O2 C14 C16 -163.96(9) . . . . ?
C7 O2 C14 C13 -39.16(11) . . . . ?
C7 O2 C14 C6 74.47(10) . . . . ?
C12 C13 C14 O2 25.16(12) . . . . ?
C12 C13 C14 C16 145.17(11) . . . . ?
C12 C13 C14 C6 -87.13(12) . . . . ?
C1 C6 C14 O2 -64.79(11) . . . . ?
C5 C6 C14 O2 52.73(12) . . . . ?
C1 C6 C14 C16 174.78(10) . . . . ?
C5 C6 C14 C16 -67.70(13) . . . . ?
C1 C6 C14 C13 44.19(12) . . . . ?
C5 C6 C14 C13 161.71(10) . . . . ?
O2 C14 C16 C21 -23.06(16) . . . . ?
C13 C14 C16 C21 -138.57(12) . . . . ?
C6 C14 C16 C21 95.38(14) . . . . ?
O2 C14 C16 C17 158.54(11) . . . . ?
C13 C14 C16 C17 43.03(16) . . . . ?
C6 C14 C16 C17 -83.02(14) . . . . ?
C21 C16 C17 C18 0.01(19) . . . . ?
C14 C16 C17 C18 178.43(12) . . . . ?
C16 C17 C18 C19 0.1(2) . . . . ?
C17 C18 C19 C20 0.0(2) . . . . ?
C18 C19 C20 C21 -0.2(2) . . . . ?
C17 C16 C21 C20 -0.21(19) . . . . ?
C14 C16 C21 C20 -178.63(12) . . . . ?
C19 C20 C21 C16 0.3(2) . . . . ?

_refine_diff_density_max         0.676
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.067



