# 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_1-27
_database_code_depnum_ccdc_archive 'CCDC 1985419'
loop_
_audit_author_name
_audit_author_address
projectfour
;Northwest A and F University
China
;
_audit_update_record             
;
2020-02-21 deposited with the CCDC.	2020-07-01 downloaded from the CCDC.
;
_audit_creation_date             2019-10-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H20 O2'
_chemical_formula_sum            'C21 H20 O2'
_chemical_formula_weight         304.37
_chemical_melting_point          ?
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'

_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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   14.8226(12)
_cell_length_b                   9.0342(7)
_cell_length_c                   23.887(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3198.7(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2254
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      26.7000
_cell_measurement_theta_min      2.7580
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80342
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9295
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.190
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -11.00  68.00   1.00    3.50    --  -11.59  19.00 -60.00   79
  2  ω    -29.00  31.00   1.00    3.50    --  -11.59  37.00  60.00   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0057384000
_diffrn_orient_matrix_UB_12      0.0169360000
_diffrn_orient_matrix_UB_13      0.0287878000
_diffrn_orient_matrix_UB_21      -0.0357653000
_diffrn_orient_matrix_UB_22      0.0519201000
_diffrn_orient_matrix_UB_23      -0.0016769000
_diffrn_orient_matrix_UB_31      -0.0312135000
_diffrn_orient_matrix_UB_32      -0.0564112000
_diffrn_orient_matrix_UB_33      0.0072206000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2106
_reflns_number_total             2822
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.212
_refine_diff_density_min         -0.188
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         2822
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0457
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0321P)²+1.0265P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0904
_refine_ls_wR_factor_ref         0.1023
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C13(H13)
2.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B)
2.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C4(H4), C2(H2), C7(H7), C16(H16), C20(H20), C18(H18), C17(H17),
 C19(H19)
2.d Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C14(H14A,H14B,H14C)
;
_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
O1 O 0.33643(9) 0.44337(13) 0.51390(5) 0.0226(3) Uani 1 1 d . . . . .
O2 O 0.37273(8) 0.82333(14) 0.17706(5) 0.0238(3) Uani 1 1 d . . . . .
C9 C 0.40798(12) 0.7603(2) 0.29026(8) 0.0164(4) Uani 1 1 d . . . . .
C1 C 0.37799(11) 0.61475(19) 0.37459(7) 0.0141(4) Uani 1 1 d . . . . .
C6 C 0.33219(11) 0.5079(2) 0.34104(8) 0.0153(4) Uani 1 1 d . . . . .
C10 C 0.41728(11) 0.74011(19) 0.34765(7) 0.0148(4) Uani 1 1 d . . . . .
C3 C 0.34178(12) 0.4708(2) 0.45745(8) 0.0174(4) Uani 1 1 d . . . . .
C8 C 0.35783(12) 0.6572(2) 0.25759(8) 0.0172(4) Uani 1 1 d . . . . .
C15 C 0.47062(12) 0.8485(2) 0.38168(7) 0.0167(4) Uani 1 1 d . . . . .
C5 C 0.29718(12) 0.3792(2) 0.36726(8) 0.0172(4) Uani 1 1 d . . . . .
H5 H 0.270564 0.306260 0.345320 0.021 Uiso 1 1 calc R U . . .
C4 C 0.30155(12) 0.3599(2) 0.42361(8) 0.0193(4) Uani 1 1 d . . . . .
H4 H 0.278314 0.274516 0.439893 0.023 Uiso 1 1 calc R U . . .
C2 C 0.38075(11) 0.5930(2) 0.43371(8) 0.0159(4) Uani 1 1 d . . . . .
H2 H 0.409295 0.662406 0.456333 0.019 Uiso 1 1 calc R U . . .
C7 C 0.32297(12) 0.5333(2) 0.28311(8) 0.0165(4) Uani 1 1 d . . . . .
H7 H 0.292360 0.464009 0.261450 0.020 Uiso 1 1 calc R U . . .
C16 C 0.55372(12) 0.8063(2) 0.40366(8) 0.0210(5) Uani 1 1 d . . . . .
H16 H 0.575218 0.711257 0.396917 0.025 Uiso 1 1 calc R U . . .
C20 C 0.44027(13) 0.9922(2) 0.39221(8) 0.0208(5) Uani 1 1 d . . . . .
H20 H 0.385091 1.022998 0.377789 0.025 Uiso 1 1 calc R U . . .
C13 C 0.34752(13) 0.6777(2) 0.19453(8) 0.0202(4) Uani 1 1 d . . . . .
H13 H 0.386853 0.606329 0.175612 0.024 Uiso 1 1 calc R U . . .
C18 C 0.57390(14) 1.0447(2) 0.44574(8) 0.0247(5) Uani 1 1 d . . . . .
H18 H 0.607960 1.109891 0.467241 0.030 Uiso 1 1 calc R U . . .
C11 C 0.45186(13) 0.8905(2) 0.26102(8) 0.0215(5) Uani 1 1 d . . . . .
H11A H 0.416484 0.979035 0.267757 0.026 Uiso 1 1 calc R U . . .
H11B H 0.511632 0.906335 0.276427 0.026 Uiso 1 1 calc R U . . .
C17 C 0.60513(13) 0.9036(2) 0.43549(8) 0.0248(5) Uani 1 1 d . . . . .
H17 H 0.660501 0.873494 0.449841 0.030 Uiso 1 1 calc R U . . .
C19 C 0.49145(13) 1.0894(2) 0.42389(8) 0.0240(5) Uani 1 1 d . . . . .
H19 H 0.470533 1.184870 0.430548 0.029 Uiso 1 1 calc R U . . .
C12 C 0.45915(13) 0.8641(2) 0.19864(8) 0.0246(5) Uani 1 1 d . . . . .
H12A H 0.480157 0.953419 0.180230 0.029 Uiso 1 1 calc R U . . .
H12B H 0.502348 0.785832 0.191351 0.029 Uiso 1 1 calc R U . . .
C21 C 0.36744(14) 0.5582(2) 0.55040(8) 0.0251(5) Uani 1 1 d . . . . .
H21A H 0.337738 0.649374 0.541074 0.038 Uiso 1 1 calc R U . . .
H21B H 0.431439 0.570022 0.546139 0.038 Uiso 1 1 calc R U . . .
H21C H 0.353946 0.532308 0.588463 0.038 Uiso 1 1 calc R U . . .
C14 C 0.25224(14) 0.6557(2) 0.17348(8) 0.0281(5) Uani 1 1 d . . . . .
H14A H 0.212538 0.723419 0.192245 0.042 Uiso 1 1 calc R U . . .
H14B H 0.233417 0.555950 0.180950 0.042 Uiso 1 1 calc R U . . .
H14C H 0.250289 0.673700 0.133895 0.042 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 C3 1.373(2) . ?
O1 C21 1.431(2) . ?
O2 C13 1.430(2) . ?
O2 C12 1.429(2) . ?
C9 C10 1.390(3) . ?
C9 C8 1.424(3) . ?
C9 C11 1.515(3) . ?
C1 C6 1.426(2) . ?
C1 C10 1.427(2) . ?
C1 C2 1.426(3) . ?
C6 C5 1.419(2) . ?
C6 C7 1.409(3) . ?
C10 C15 1.498(2) . ?
C3 C4 1.419(3) . ?
C3 C2 1.369(3) . ?
C8 C7 1.375(3) . ?
C8 C13 1.525(3) . ?
C15 C16 1.392(3) . ?
C15 C20 1.397(3) . ?
C5 H5 0.9300 . ?
C5 C4 1.359(3) . ?
C4 H4 0.9300 . ?
C2 H2 0.9300 . ?
C7 H7 0.9300 . ?
C16 H16 0.9300 . ?
C16 C17 1.390(3) . ?
C20 H20 0.9300 . ?
C20 C19 1.385(3) . ?
C13 H13 0.9800 . ?
C13 C14 1.512(3) . ?
C18 H18 0.9300 . ?
C18 C17 1.379(3) . ?
C18 C19 1.389(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.513(3) . ?
C17 H17 0.9300 . ?
C19 H19 0.9300 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?

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
C3 O1 C21 116.67(14) . . ?
C12 O2 C13 111.49(14) . . ?
C10 C9 C8 120.44(17) . . ?
C10 C9 C11 120.92(16) . . ?
C8 C9 C11 118.64(16) . . ?
C6 C1 C10 118.55(16) . . ?
C6 C1 C2 118.46(16) . . ?
C2 C1 C10 122.98(16) . . ?
C5 C6 C1 118.71(16) . . ?
C7 C6 C1 119.22(17) . . ?
C7 C6 C5 122.07(17) . . ?
C9 C10 C1 120.55(16) . . ?
C9 C10 C15 120.12(16) . . ?
C1 C10 C15 119.31(16) . . ?
O1 C3 C4 114.06(16) . . ?
C2 C3 O1 125.22(17) . . ?
C2 C3 C4 120.72(17) . . ?
C9 C8 C13 120.91(16) . . ?
C7 C8 C9 119.05(17) . . ?
C7 C8 C13 119.94(16) . . ?
C16 C15 C10 119.50(16) . . ?
C16 C15 C20 118.14(17) . . ?
C20 C15 C10 122.36(16) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 C6 121.68(17) . . ?
C4 C5 H5 119.2 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.58(18) . . ?
C5 C4 H4 120.2 . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.63(17) . . ?
C3 C2 H2 119.7 . . ?
C6 C7 H7 119.0 . . ?
C8 C7 C6 122.06(17) . . ?
C8 C7 H7 119.0 . . ?
C15 C16 H16 119.4 . . ?
C17 C16 C15 121.23(18) . . ?
C17 C16 H16 119.4 . . ?
C15 C20 H20 119.6 . . ?
C19 C20 C15 120.74(18) . . ?
C19 C20 H20 119.6 . . ?
O2 C13 C8 111.97(15) . . ?
O2 C13 H13 108.4 . . ?
O2 C13 C14 105.56(15) . . ?
C8 C13 H13 108.4 . . ?
C14 C13 C8 113.94(16) . . ?
C14 C13 H13 108.4 . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.83(18) . . ?
C19 C18 H18 120.1 . . ?
C9 C11 H11A 109.4 . . ?
C9 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
C12 C11 C9 111.26(16) . . ?
C12 C11 H11A 109.4 . . ?
C12 C11 H11B 109.4 . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.87(19) . . ?
C18 C17 H17 120.1 . . ?
C20 C19 C18 120.19(18) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
O2 C12 C11 109.38(15) . . ?
O2 C12 H12A 109.8 . . ?
O2 C12 H12B 109.8 . . ?
C11 C12 H12A 109.8 . . ?
C11 C12 H12B 109.8 . . ?
H12A C12 H12B 108.2 . . ?
O1 C21 H21A 109.5 . . ?
O1 C21 H21B 109.5 . . ?
O1 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 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
O1 C3 C4 C5 175.64(16) . . . . ?
O1 C3 C2 C1 -176.33(16) . . . . ?
C9 C10 C15 C16 -109.3(2) . . . . ?
C9 C10 C15 C20 70.4(2) . . . . ?
C9 C8 C7 C6 2.6(3) . . . . ?
C9 C8 C13 O2 -14.5(2) . . . . ?
C9 C8 C13 C14 -134.25(18) . . . . ?
C9 C11 C12 O2 52.2(2) . . . . ?
C1 C6 C5 C4 4.0(3) . . . . ?
C1 C6 C7 C8 0.9(3) . . . . ?
C1 C10 C15 C16 69.4(2) . . . . ?
C1 C10 C15 C20 -110.9(2) . . . . ?
C6 C1 C10 C9 2.4(2) . . . . ?
C6 C1 C10 C15 -176.19(15) . . . . ?
C6 C1 C2 C3 1.2(2) . . . . ?
C6 C5 C4 C3 0.2(3) . . . . ?
C10 C9 C8 C7 -3.5(3) . . . . ?
C10 C9 C8 C13 -179.72(16) . . . . ?
C10 C9 C11 C12 161.37(16) . . . . ?
C10 C1 C6 C5 176.71(15) . . . . ?
C10 C1 C6 C7 -3.4(2) . . . . ?
C10 C1 C2 C3 179.84(16) . . . . ?
C10 C15 C16 C17 -179.91(17) . . . . ?
C10 C15 C20 C19 179.97(17) . . . . ?
C8 C9 C10 C1 1.0(3) . . . . ?
C8 C9 C10 C15 179.62(16) . . . . ?
C8 C9 C11 C12 -17.8(2) . . . . ?
C15 C16 C17 C18 0.0(3) . . . . ?
C15 C20 C19 C18 -0.1(3) . . . . ?
C5 C6 C7 C8 -179.22(17) . . . . ?
C4 C3 C2 C1 3.0(3) . . . . ?
C2 C1 C6 C5 -4.6(2) . . . . ?
C2 C1 C6 C7 175.31(16) . . . . ?
C2 C1 C10 C9 -176.16(16) . . . . ?
C2 C1 C10 C15 5.2(2) . . . . ?
C2 C3 C4 C5 -3.7(3) . . . . ?
C7 C6 C5 C4 -175.96(17) . . . . ?
C7 C8 C13 O2 169.31(16) . . . . ?
C7 C8 C13 C14 49.6(2) . . . . ?
C16 C15 C20 C19 -0.3(3) . . . . ?
C20 C15 C16 C17 0.4(3) . . . . ?
C13 O2 C12 C11 -71.2(2) . . . . ?
C13 C8 C7 C6 178.83(16) . . . . ?
C11 C9 C10 C1 -178.11(16) . . . . ?
C11 C9 C10 C15 0.5(3) . . . . ?
C11 C9 C8 C7 175.59(16) . . . . ?
C11 C9 C8 C13 -0.6(3) . . . . ?
C17 C18 C19 C20 0.5(3) . . . . ?
C19 C18 C17 C16 -0.4(3) . . . . ?
C12 O2 C13 C8 50.3(2) . . . . ?
C12 O2 C13 C14 174.77(15) . . . . ?
C21 O1 C3 C4 -173.76(16) . . . . ?
C21 O1 C3 C2 5.6(3) . . . . ?

_olex2_date_sample_data_collection 2019-10-28
_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 1.234
_oxdiff_exptl_absorpt_empirical_full_min 0.765
