# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_u020
_database_code_depnum_ccdc_archive 'CCDC 2113371'
loop_
_audit_author_name
_audit_author_address
'Birgit Hischa'
;University of Regensburg
Germany
;
_audit_update_record             
;
2021-10-01 deposited with the CCDC.	2021-12-06 downloaded from the CCDC.
;
_audit_creation_date             2021-03-01
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
Yaming.Tian@chemie.uni-regensburg.de
?
Birgit.Hischa@chemie.uni-regensburg.de
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H16 O3'
_chemical_formula_sum            'C20 H16 O3'
_chemical_formula_weight         304.33
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H16 O3'
_chemical_oxdiff_usercomment     Tian_Koenig_TYM-211220
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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   7.53430(10)
_cell_length_b                   17.21120(10)
_cell_length_c                   11.54650(10)
_cell_angle_alpha                90
_cell_angle_beta                 95.3790(10)
_cell_angle_gamma                90
_cell_volume                     1490.69(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11229
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      73.1320
_cell_measurement_theta_min      3.7910
_shelx_estimated_absorpt_T_max   0.970
_shelx_estimated_absorpt_T_min   0.913
_exptl_absorpt_coefficient_mu    0.730
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.831
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             640
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
3 8 2 0.0596
3 -8 2 0.0385
-5 1 -1 0.0336
3 -6 4 0.0408
0 -6 -6 0.0150
0 6 6 0.0264
-4 2 -4 0.0331
4 -7 -2 0.0464
4 -2 4 0.0502
1 9 -4 0.0493
5 3 0 0.0595
-3 -8 3 0.0674
-2 2 7 0.0412
1 -1 -7 0.0213

_exptl_crystal_size_max          0.127
_exptl_crystal_size_mid          0.093
_exptl_crystal_size_min          0.042
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
2.9055 8.3199 1.8533 0.2184 0.9098 -0.3528
3.1586 -7.8343 1.8005 -0.0883 -0.3866 -0.9180
-4.7473 1.4774 -0.8256 0.1808 -0.2691 0.9460
3.2072 -5.8603 3.5936 0.1642 -0.2312 -0.9590
0.0633 -6.3040 -6.1656 -0.8720 -0.4758 0.1150
0.0098 6.2196 6.1941 0.8701 0.4748 -0.1324
-3.7951 1.8485 -4.0000 -0.2535 -0.1427 0.9567
3.5296 -7.4234 -1.9469 -0.5610 -0.3021 -0.7707
3.8338 -2.0251 3.8841 0.2341 0.1321 -0.9632
0.5186 9.4655 -3.9600 -0.3461 0.8364 0.4250
4.7482 2.6586 -0.4043 -0.2585 0.6131 -0.7465
-2.8070 -8.2272 3.0795 0.3834 -0.9206 0.0739
-2.0880 2.2814 6.8709 0.9964 -0.0242 0.0814
0.5743 -0.7733 -7.4735 -0.9620 0.0248 0.2720

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0159
_diffrn_reflns_av_unetI/netI     0.0102
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16491
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.045
_diffrn_reflns_theta_min         4.626
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     45.00 106.00   0.50    0.60    --   75.27   0.00  90.00  122
  2  ω     44.00 106.00   0.50    0.60    --   75.27   0.00 150.00  124
  3  ω     30.00  95.00   0.50    0.50    --   62.53   0.00 -30.00  130
  4  ω     46.00 106.00   0.50    0.60    --   75.27   0.00  30.00  120
  5  ω     66.00 107.00   0.50    0.60    --   75.27   0.00 -30.00   82
  6  ω     36.00 103.00   0.50    0.50    --   62.53  15.00-150.00  134
  7  ω    -92.00 -66.00   0.50    0.50    --  -68.34 125.00 -30.00   52
  8  ω    -92.00 -29.00   0.50    0.50    --  -68.34 125.00-150.00  126
  9  ω    -92.00 -29.00   0.50    0.50    --  -68.34 125.00  90.00  126
 10  ω    -92.00 -29.00   0.50    0.50    --  -68.34 125.00 150.00  126
 11  ω   -101.00 -36.00   0.50    0.50    --  -68.34   0.00  60.00  130
 12  ω    -97.00 -32.00   0.50    0.50    --  -64.39   0.00   0.00  130
 13  ω   -102.00 -42.00   0.50    0.50    --  -68.34 -15.00 -30.00  120
 14  ω   -101.00 -36.00   0.50    0.50    --  -68.34   0.00-120.00  130
 15  ω     36.00  98.00   0.50    0.60    --   75.27-125.00  30.00  124
 16  ω     24.00  86.00   0.50    0.50    --   62.53-125.00   0.00  124
 17  ω     35.00  61.00   0.50    0.50    --   72.38-125.00   0.00   52
 18  ω     36.00  99.00   0.50    0.60    --   75.27-125.00-150.00  126
 19  ω     36.00  99.00   0.50    0.60    --   75.27-125.00 -30.00  126
 20  ω     71.00  96.00   0.50    0.50    --   72.38-125.00   0.00   50
 21  ω     36.00  64.00   0.50    0.60    --   75.27-125.00  90.00   56
 22  ω     37.00  65.00   0.50    0.60    --   75.27-125.00 150.00   56
 23  ω     74.00  99.00   0.50    0.60    --   75.27-125.00 150.00   50
 24  ω     74.00  99.00   0.50    0.60    --   75.27-125.00  90.00   50
 25  ω     36.00  99.00   0.50    0.60    --   75.27-125.00 -90.00  126
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0539185000
_diffrn_orient_matrix_UB_12      0.0177427000
_diffrn_orient_matrix_UB_13      0.1227395000
_diffrn_orient_matrix_UB_21      0.0830029000
_diffrn_orient_matrix_UB_22      0.0815684000
_diffrn_orient_matrix_UB_23      -0.0053830000
_diffrn_orient_matrix_UB_31      -0.1798880000
_diffrn_orient_matrix_UB_32      0.0323433000
_diffrn_orient_matrix_UB_33      -0.0535644000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2764
_reflns_number_total             2918
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.245
_refine_diff_density_min         -0.208
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         2918
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0317
_refine_ls_restrained_S_all      1.037
_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)+(0.0399P)²+0.5646P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0813
_refine_ls_wR_factor_ref         0.0822
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C7(H7), C18(H18), C15(H15), C9(H9), C17(H17), C11(H11), C10(H10),
 C8(H8), C16(H16)
2.b Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
O3 O 0.72882(9) 0.46909(4) 0.44606(6) 0.01781(17) Uani 1 1 d . . . . .
O2 O 1.03743(10) 0.56501(5) 0.75374(7) 0.02666(19) Uani 1 1 d . . . . .
O1 O 0.90918(12) 0.39079(5) 0.81178(7) 0.0291(2) Uani 1 1 d . . . . .
C3 C 0.83163(13) 0.41859(6) 0.61656(9) 0.0172(2) Uani 1 1 d . . . . .
C13 C 0.75514(14) 0.56238(6) 0.82673(9) 0.0178(2) Uani 1 1 d . . . . .
C5 C 0.75522(13) 0.53008(6) 0.52376(9) 0.0172(2) Uani 1 1 d . . . . .
C4 C 0.81774(13) 0.50173(6) 0.62976(9) 0.0171(2) Uani 1 1 d . . . . .
C19 C 0.77756(13) 0.40228(6) 0.50274(9) 0.0174(2) Uani 1 1 d . . . . .
C12 C 0.88204(14) 0.54481(6) 0.73923(9) 0.0181(2) Uani 1 1 d . . . . .
C6 C 0.71095(13) 0.60680(6) 0.47503(9) 0.0181(2) Uani 1 1 d . . . . .
C14 C 0.57139(14) 0.56204(6) 0.79722(9) 0.0203(2) Uani 1 1 d . . . . .
H14 H 0.525090 0.548743 0.720416 0.024 Uiso 1 1 calc R U . . .
C2 C 0.88706(14) 0.36538(6) 0.71256(9) 0.0197(2) Uani 1 1 d . . . . .
C7 C 0.72006(15) 0.67337(6) 0.54491(9) 0.0222(2) Uani 1 1 d . . . . .
H7 H 0.759119 0.669156 0.625308 0.027 Uiso 1 1 calc R U . . .
C18 C 0.82262(14) 0.58132(6) 0.94030(9) 0.0205(2) Uani 1 1 d . . . . .
H18 H 0.947690 0.581754 0.960867 0.025 Uiso 1 1 calc R U . . .
C20 C 0.76301(15) 0.33071(6) 0.43001(9) 0.0220(2) Uani 1 1 d . . . . .
H20A H 0.710032 0.343754 0.351656 0.033 Uiso 1 1 calc R U . . .
H20B H 0.687448 0.292704 0.465183 0.033 Uiso 1 1 calc R U . . .
H20C H 0.881965 0.308586 0.425307 0.033 Uiso 1 1 calc R U . . .
C15 C 0.45573(15) 0.58109(7) 0.87984(10) 0.0240(2) Uani 1 1 d . . . . .
H15 H 0.330650 0.581541 0.859321 0.029 Uiso 1 1 calc R U . . .
C9 C 0.61522(15) 0.75272(6) 0.38063(10) 0.0247(2) Uani 1 1 d . . . . .
H9 H 0.581963 0.802064 0.348736 0.030 Uiso 1 1 calc R U . . .
C17 C 0.70693(16) 0.59941(7) 1.02256(10) 0.0246(2) Uani 1 1 d . . . . .
H17 H 0.752632 0.611839 1.099814 0.030 Uiso 1 1 calc R U . . .
C11 C 0.65513(15) 0.61488(6) 0.35645(9) 0.0228(2) Uani 1 1 d . . . . .
H11 H 0.650237 0.570586 0.307164 0.027 Uiso 1 1 calc R U . . .
C1 C 0.91527(16) 0.28081(6) 0.68751(10) 0.0248(2) Uani 1 1 d . . . . .
H1A H 0.966182 0.254771 0.758466 0.037 Uiso 1 1 calc R U . . .
H1B H 0.997244 0.275769 0.626864 0.037 Uiso 1 1 calc R U . . .
H1C H 0.800779 0.256763 0.660857 0.037 Uiso 1 1 calc R U . . .
C10 C 0.60694(16) 0.68724(7) 0.31056(10) 0.0256(2) Uani 1 1 d . . . . .
H10 H 0.567850 0.691900 0.230215 0.031 Uiso 1 1 calc R U . . .
C8 C 0.67262(16) 0.74549(6) 0.49796(10) 0.0247(2) Uani 1 1 d . . . . .
H8 H 0.679458 0.790204 0.546413 0.030 Uiso 1 1 calc R U . . .
C16 C 0.52358(16) 0.59944(7) 0.99232(10) 0.0257(2) Uani 1 1 d . . . . .
H16 H 0.444633 0.612080 1.048999 0.031 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
O3 C5 1.3831(12) . ?
O3 C19 1.3566(12) . ?
O2 C12 1.2177(13) . ?
O1 C2 1.2230(13) . ?
C3 C4 1.4437(14) . ?
C3 C19 1.3681(14) . ?
C3 C2 1.4681(14) . ?
C13 C12 1.4857(14) . ?
C13 C14 1.3944(15) . ?
C13 C18 1.3997(14) . ?
C5 C4 1.3601(14) . ?
C5 C6 1.4616(14) . ?
C4 C12 1.5059(14) . ?
C19 C20 1.4890(14) . ?
C6 C7 1.3994(14) . ?
C6 C11 1.4009(15) . ?
C14 H14 0.9500 . ?
C14 C15 1.3903(16) . ?
C2 C1 1.5028(15) . ?
C7 H7 0.9500 . ?
C7 C8 1.3878(15) . ?
C18 H18 0.9500 . ?
C18 C17 1.3835(16) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C15 H15 0.9500 . ?
C15 C16 1.3867(16) . ?
C9 H9 0.9500 . ?
C9 C10 1.3853(16) . ?
C9 C8 1.3885(16) . ?
C17 H17 0.9500 . ?
C17 C16 1.3927(17) . ?
C11 H11 0.9500 . ?
C11 C10 1.3884(15) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C10 H10 0.9500 . ?
C8 H8 0.9500 . ?
C16 H16 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
C19 O3 C5 108.33(8) . . ?
C4 C3 C2 123.84(9) . . ?
C19 C3 C4 106.67(9) . . ?
C19 C3 C2 129.44(9) . . ?
C14 C13 C12 121.36(9) . . ?
C14 C13 C18 119.67(10) . . ?
C18 C13 C12 118.95(9) . . ?
O3 C5 C6 114.97(8) . . ?
C4 C5 O3 109.15(9) . . ?
C4 C5 C6 135.88(10) . . ?
C3 C4 C12 123.77(9) . . ?
C5 C4 C3 106.44(9) . . ?
C5 C4 C12 129.47(9) . . ?
O3 C19 C3 109.40(9) . . ?
O3 C19 C20 115.26(9) . . ?
C3 C19 C20 135.33(10) . . ?
O2 C12 C13 121.34(9) . . ?
O2 C12 C4 119.05(9) . . ?
C13 C12 C4 119.61(9) . . ?
C7 C6 C5 121.38(9) . . ?
C7 C6 C11 118.44(10) . . ?
C11 C6 C5 120.18(9) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.21(10) . . ?
C15 C14 H14 119.9 . . ?
O1 C2 C3 119.22(10) . . ?
O1 C2 C1 121.16(10) . . ?
C3 C2 C1 119.62(9) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 C6 120.68(10) . . ?
C8 C7 H7 119.7 . . ?
C13 C18 H18 120.0 . . ?
C17 C18 C13 119.91(10) . . ?
C17 C18 H18 120.0 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.78(10) . . ?
C16 C15 H15 120.1 . . ?
C10 C9 H9 120.3 . . ?
C10 C9 C8 119.33(10) . . ?
C8 C9 H9 120.3 . . ?
C18 C17 H17 119.9 . . ?
C18 C17 C16 120.12(10) . . ?
C16 C17 H17 119.9 . . ?
C6 C11 H11 119.8 . . ?
C10 C11 C6 120.39(10) . . ?
C10 C11 H11 119.8 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C9 C10 C11 120.72(10) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C7 C8 C9 120.43(10) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C15 C16 C17 120.30(10) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 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
O3 C5 C4 C3 0.32(11) . . . . ?
O3 C5 C4 C12 173.93(9) . . . . ?
O3 C5 C6 C7 175.88(9) . . . . ?
O3 C5 C6 C11 -3.05(14) . . . . ?
C3 C4 C12 O2 85.99(13) . . . . ?
C3 C4 C12 C13 -94.47(12) . . . . ?
C13 C14 C15 C16 -0.88(16) . . . . ?
C13 C18 C17 C16 -0.53(17) . . . . ?
C5 O3 C19 C3 1.27(11) . . . . ?
C5 O3 C19 C20 -178.05(9) . . . . ?
C5 C4 C12 O2 -86.62(14) . . . . ?
C5 C4 C12 C13 92.91(13) . . . . ?
C5 C6 C7 C8 -178.12(10) . . . . ?
C5 C6 C11 C10 177.73(10) . . . . ?
C4 C3 C19 O3 -1.05(11) . . . . ?
C4 C3 C19 C20 178.07(11) . . . . ?
C4 C3 C2 O1 6.35(16) . . . . ?
C4 C3 C2 C1 -173.77(10) . . . . ?
C4 C5 C6 C7 -3.95(19) . . . . ?
C4 C5 C6 C11 177.12(11) . . . . ?
C19 O3 C5 C4 -0.98(11) . . . . ?
C19 O3 C5 C6 179.14(8) . . . . ?
C19 C3 C4 C5 0.44(11) . . . . ?
C19 C3 C4 C12 -173.62(9) . . . . ?
C19 C3 C2 O1 -170.77(11) . . . . ?
C19 C3 C2 C1 9.11(17) . . . . ?
C12 C13 C14 C15 -177.95(10) . . . . ?
C12 C13 C18 C17 178.70(9) . . . . ?
C6 C5 C4 C3 -179.84(11) . . . . ?
C6 C5 C4 C12 -6.2(2) . . . . ?
C6 C7 C8 C9 0.01(17) . . . . ?
C6 C11 C10 C9 0.80(18) . . . . ?
C14 C13 C12 O2 159.68(10) . . . . ?
C14 C13 C12 C4 -19.84(14) . . . . ?
C14 C13 C18 C17 0.13(16) . . . . ?
C14 C15 C16 C17 0.48(17) . . . . ?
C2 C3 C4 C5 -177.24(9) . . . . ?
C2 C3 C4 C12 8.70(16) . . . . ?
C2 C3 C19 O3 176.45(10) . . . . ?
C2 C3 C19 C20 -4.4(2) . . . . ?
C7 C6 C11 C10 -1.23(16) . . . . ?
C18 C13 C12 O2 -18.87(15) . . . . ?
C18 C13 C12 C4 161.61(9) . . . . ?
C18 C13 C14 C15 0.58(15) . . . . ?
C18 C17 C16 C15 0.23(17) . . . . ?
C11 C6 C7 C8 0.83(16) . . . . ?
C10 C9 C8 C7 -0.46(17) . . . . ?
C8 C9 C10 C11 0.06(18) . . . . ?

_olex2_date_sample_data_collection 2021-02-25
_olex2_date_sample_submission    2021-02-22
_olex2_submission_original_sample_id TYM-211220
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.209
_oxdiff_exptl_absorpt_empirical_full_min 0.861
