# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# 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_3aa
_database_code_depnum_ccdc_archive 'CCDC 1982718'
loop_
_audit_author_name
_audit_author_address
'Cheng Zhang'
;China Agricultural University
China
;
_audit_update_record             
;
2020-02-07 deposited with the CCDC.	2020-07-29 downloaded from the CCDC.
;
_audit_creation_date             2019-12-11
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H15 N O3'
_chemical_formula_sum            'C20 H15 N O3'
_chemical_formula_weight         317.33
_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'
N N 0.0061 0.0033 '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                   13.5094(16)
_cell_length_b                   11.0920(9)
_cell_length_c                   21.2668(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3186.8(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2915
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.4000
_cell_measurement_theta_min      3.0420
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83708
_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            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            8730
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.995
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_min         2.438
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -16.00  35.00   1.00    6.00    --   11.74 -57.00-180.00   51
  2  ω    -12.00  66.00   1.00    6.00    --   11.74  57.00 -30.00   78
;
_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      0.0369303000
_diffrn_orient_matrix_UB_12      0.0151945000
_diffrn_orient_matrix_UB_13      0.0224421000
_diffrn_orient_matrix_UB_21      -0.0343993000
_diffrn_orient_matrix_UB_22      -0.0101067000
_diffrn_orient_matrix_UB_23      0.0246346000
_diffrn_orient_matrix_UB_31      0.0147524000
_diffrn_orient_matrix_UB_32      -0.0612343000
_diffrn_orient_matrix_UB_33      0.0014879000
_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                2199
_reflns_number_total             2800
_reflns_odcompleteness_completeness 99.81
_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-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         0.142
_refine_diff_density_min         -0.198
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         2800
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0446
_refine_ls_restrained_S_all      1.075
_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)+(0.0427P)²+0.7449P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1005
_refine_ls_wR_factor_ref         0.1093
_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:
 C5(H5), C2(H2), C14(H14), C18(H18), C4(H4), C3(H3), C17(H17), C15(H15),
 C16(H16)
2.b Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C)
;
_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 0.23521(12) 0.59729(12) 0.48848(6) 0.0571(4) Uani 1 1 d . . . . .
O2 O 0.38840(11) 0.34191(12) 0.29249(6) 0.0558(4) Uani 1 1 d . . . . .
O1 O 0.50197(11) 0.26255(14) 0.52947(6) 0.0603(4) Uani 1 1 d . . . . .
N1 N 0.34392(12) 0.43819(12) 0.50078(6) 0.0377(4) Uani 1 1 d . . . . .
C1 C 0.47632(13) 0.21510(14) 0.36249(8) 0.0335(4) Uani 1 1 d . . . . .
C6 C 0.50045(12) 0.18935(15) 0.42518(8) 0.0330(4) Uani 1 1 d . . . . .
C8 C 0.39197(13) 0.35947(14) 0.45949(8) 0.0331(4) Uani 1 1 d . . . . .
C9 C 0.36918(13) 0.38479(14) 0.39943(7) 0.0337(4) Uani 1 1 d . . . . .
C13 C 0.33918(13) 0.42841(15) 0.56801(8) 0.0351(4) Uani 1 1 d . . . . .
C10 C 0.41011(14) 0.31758(15) 0.34695(8) 0.0364(4) Uani 1 1 d . . . . .
C7 C 0.46703(13) 0.26839(16) 0.47711(8) 0.0367(4) Uani 1 1 d . . . . .
C5 C 0.55801(14) 0.08941(16) 0.43872(9) 0.0418(5) Uani 1 1 d . . . . .
H5 H 0.575393 0.072771 0.480137 0.050 Uiso 1 1 calc R U . . .
C12 C 0.28667(15) 0.51879(16) 0.46625(8) 0.0408(5) Uani 1 1 d . . . . .
C2 C 0.51240(14) 0.14161(16) 0.31530(9) 0.0415(5) Uani 1 1 d . . . . .
H2 H 0.499230 0.160205 0.273488 0.050 Uiso 1 1 calc R U . . .
C14 C 0.35895(15) 0.52786(17) 0.60428(8) 0.0447(5) Uani 1 1 d . . . . .
H14 H 0.376107 0.600707 0.585576 0.054 Uiso 1 1 calc R U . . .
C18 C 0.31253(15) 0.32081(16) 0.59516(8) 0.0438(5) Uani 1 1 d . . . . .
H18 H 0.297309 0.254525 0.570182 0.053 Uiso 1 1 calc R U . . .
C11 C 0.29747(15) 0.48784(15) 0.39668(8) 0.0389(5) Uani 1 1 d . . . . .
C4 C 0.58957(15) 0.01473(17) 0.39127(10) 0.0492(5) Uani 1 1 d . . . . .
H4 H 0.625941 -0.054017 0.400900 0.059 Uiso 1 1 calc R U . . .
C3 C 0.56778(15) 0.04091(17) 0.32973(9) 0.0485(5) Uani 1 1 d . . . . .
H3 H 0.590356 -0.009267 0.297768 0.058 Uiso 1 1 calc R U . . .
C17 C 0.30857(16) 0.31205(19) 0.65940(9) 0.0535(6) Uani 1 1 d . . . . .
H17 H 0.292207 0.238948 0.678121 0.064 Uiso 1 1 calc R U . . .
C15 C 0.35305(16) 0.5184(2) 0.66895(9) 0.0536(6) Uani 1 1 d . . . . .
H15 H 0.365681 0.585286 0.694046 0.064 Uiso 1 1 calc R U . . .
C16 C 0.32860(16) 0.4104(2) 0.69613(9) 0.0552(6) Uani 1 1 d . . . . .
H16 H 0.325600 0.403895 0.739683 0.066 Uiso 1 1 calc R U . . .
C19 C 0.19592(16) 0.44722(19) 0.37280(10) 0.0553(6) Uani 1 1 d . . . . .
H19A H 0.201077 0.423667 0.329490 0.083 Uiso 1 1 calc R U . . .
H19B H 0.149670 0.512530 0.376600 0.083 Uiso 1 1 calc R U . . .
H19C H 0.173314 0.380000 0.397343 0.083 Uiso 1 1 calc R U . . .
C20 C 0.33670(18) 0.59646(17) 0.36046(9) 0.0576(6) Uani 1 1 d . . . . .
H20A H 0.400654 0.618358 0.376491 0.086 Uiso 1 1 calc R U . . .
H20B H 0.291946 0.663010 0.365407 0.086 Uiso 1 1 calc R U . . .
H20C H 0.342203 0.576377 0.316693 0.086 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 C12 1.210(2) . ?
O2 C10 1.2249(19) . ?
O1 C7 1.211(2) . ?
N1 C8 1.398(2) . ?
N1 C13 1.435(2) . ?
N1 C12 1.392(2) . ?
C1 C6 1.402(2) . ?
C1 C10 1.484(2) . ?
C1 C2 1.382(2) . ?
C6 C7 1.481(2) . ?
C6 C5 1.384(2) . ?
C8 C9 1.344(2) . ?
C8 C7 1.480(2) . ?
C9 C10 1.451(2) . ?
C9 C11 1.499(2) . ?
C13 C14 1.372(2) . ?
C13 C18 1.374(2) . ?
C5 H5 0.9300 . ?
C5 C4 1.373(3) . ?
C12 C11 1.526(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.379(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.382(3) . ?
C18 H18 0.9300 . ?
C18 C17 1.371(3) . ?
C11 C19 1.531(3) . ?
C11 C20 1.525(3) . ?
C4 H4 0.9300 . ?
C4 C3 1.373(3) . ?
C3 H3 0.9300 . ?
C17 H17 0.9300 . ?
C17 C16 1.368(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.370(3) . ?
C16 H16 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 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
C8 N1 C13 126.81(14) . . ?
C12 N1 C8 109.12(13) . . ?
C12 N1 C13 123.33(14) . . ?
C6 C1 C10 120.53(15) . . ?
C2 C1 C6 119.24(16) . . ?
C2 C1 C10 120.20(15) . . ?
C1 C6 C7 121.19(15) . . ?
C5 C6 C1 119.45(16) . . ?
C5 C6 C7 119.35(16) . . ?
N1 C8 C7 125.83(15) . . ?
C9 C8 N1 111.11(15) . . ?
C9 C8 C7 122.73(16) . . ?
C8 C9 C10 122.43(16) . . ?
C8 C9 C11 110.15(15) . . ?
C10 C9 C11 127.42(15) . . ?
C14 C13 N1 119.37(16) . . ?
C14 C13 C18 120.87(17) . . ?
C18 C13 N1 119.73(15) . . ?
O2 C10 C1 121.57(16) . . ?
O2 C10 C9 121.51(17) . . ?
C9 C10 C1 116.87(14) . . ?
O1 C7 C6 122.37(16) . . ?
O1 C7 C8 122.45(16) . . ?
C8 C7 C6 115.10(15) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 C6 120.29(18) . . ?
C4 C5 H5 119.9 . . ?
O3 C12 N1 125.11(16) . . ?
O3 C12 C11 126.55(17) . . ?
N1 C12 C11 108.30(14) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.51(17) . . ?
C3 C2 H2 119.7 . . ?
C13 C14 H14 120.4 . . ?
C13 C14 C15 119.15(18) . . ?
C15 C14 H14 120.4 . . ?
C13 C18 H18 120.3 . . ?
C17 C18 C13 119.38(17) . . ?
C17 C18 H18 120.3 . . ?
C9 C11 C12 101.28(14) . . ?
C9 C11 C19 111.57(15) . . ?
C9 C11 C20 113.42(17) . . ?
C12 C11 C19 107.59(16) . . ?
C20 C11 C12 110.19(14) . . ?
C20 C11 C19 112.11(16) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 C5 120.43(18) . . ?
C3 C4 H4 119.8 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.00(17) . . ?
C4 C3 H3 120.0 . . ?
C18 C17 H17 119.8 . . ?
C16 C17 C18 120.31(19) . . ?
C16 C17 H17 119.8 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.02(18) . . ?
C16 C15 H15 120.0 . . ?
C17 C16 C15 120.24(18) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C11 C19 H19A 109.5 . . ?
C11 C19 H19B 109.5 . . ?
C11 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C11 C20 H20A 109.5 . . ?
C11 C20 H20B 109.5 . . ?
C11 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 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
O3 C12 C11 C9 -179.67(19) . . . . ?
O3 C12 C11 C19 -62.5(2) . . . . ?
O3 C12 C11 C20 60.0(3) . . . . ?
N1 C8 C9 C10 179.20(16) . . . . ?
N1 C8 C9 C11 -1.3(2) . . . . ?
N1 C8 C7 O1 -8.2(3) . . . . ?
N1 C8 C7 C6 175.10(16) . . . . ?
N1 C13 C14 C15 179.18(18) . . . . ?
N1 C13 C18 C17 179.73(18) . . . . ?
N1 C12 C11 C9 -1.69(19) . . . . ?
N1 C12 C11 C19 115.47(17) . . . . ?
N1 C12 C11 C20 -122.03(17) . . . . ?
C1 C6 C7 O1 -165.21(18) . . . . ?
C1 C6 C7 C8 11.5(2) . . . . ?
C1 C6 C5 C4 -1.3(3) . . . . ?
C1 C2 C3 C4 -1.7(3) . . . . ?
C6 C1 C10 O2 179.71(17) . . . . ?
C6 C1 C10 C9 -2.6(2) . . . . ?
C6 C1 C2 C3 2.9(3) . . . . ?
C6 C5 C4 C3 2.6(3) . . . . ?
C8 N1 C13 C14 132.43(19) . . . . ?
C8 N1 C13 C18 -49.2(3) . . . . ?
C8 N1 C12 O3 179.05(19) . . . . ?
C8 N1 C12 C11 1.0(2) . . . . ?
C8 C9 C10 O2 179.93(18) . . . . ?
C8 C9 C10 C1 2.3(3) . . . . ?
C8 C9 C11 C12 1.8(2) . . . . ?
C8 C9 C11 C19 -112.39(18) . . . . ?
C8 C9 C11 C20 119.85(17) . . . . ?
C9 C8 C7 O1 164.60(19) . . . . ?
C9 C8 C7 C6 -12.1(2) . . . . ?
C13 N1 C8 C9 170.56(17) . . . . ?
C13 N1 C8 C7 -15.9(3) . . . . ?
C13 N1 C12 O3 8.3(3) . . . . ?
C13 N1 C12 C11 -169.76(16) . . . . ?
C13 C14 C15 C16 0.6(3) . . . . ?
C13 C18 C17 C16 1.6(3) . . . . ?
C10 C1 C6 C7 -4.6(3) . . . . ?
C10 C1 C6 C5 176.53(16) . . . . ?
C10 C1 C2 C3 -175.06(17) . . . . ?
C10 C9 C11 C12 -178.75(17) . . . . ?
C10 C9 C11 C19 67.0(2) . . . . ?
C10 C9 C11 C20 -60.7(2) . . . . ?
C7 C6 C5 C4 179.82(17) . . . . ?
C7 C8 C9 C10 5.5(3) . . . . ?
C7 C8 C9 C11 -175.08(16) . . . . ?
C5 C6 C7 O1 13.7(3) . . . . ?
C5 C6 C7 C8 -169.64(16) . . . . ?
C5 C4 C3 C2 -1.1(3) . . . . ?
C12 N1 C8 C9 0.2(2) . . . . ?
C12 N1 C8 C7 173.67(17) . . . . ?
C12 N1 C13 C14 -58.4(3) . . . . ?
C12 N1 C13 C18 119.9(2) . . . . ?
C2 C1 C6 C7 177.41(16) . . . . ?
C2 C1 C6 C5 -1.4(3) . . . . ?
C2 C1 C10 O2 -2.3(3) . . . . ?
C2 C1 C10 C9 175.36(16) . . . . ?
C14 C13 C18 C17 -1.9(3) . . . . ?
C14 C15 C16 C17 -0.9(3) . . . . ?
C18 C13 C14 C15 0.8(3) . . . . ?
C18 C17 C16 C15 -0.2(3) . . . . ?
C11 C9 C10 O2 0.6(3) . . . . ?
C11 C9 C10 C1 -177.11(16) . . . . ?

_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 1.262
_oxdiff_exptl_absorpt_empirical_full_min 0.769
