# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_exp_2935
_database_code_depnum_ccdc_archive 'CCDC 1987570'
loop_
_audit_author_name
_audit_author_address
'Fanyang Mo'
;Peking University
China
;
_audit_update_record             
;
2020-03-02 deposited with the CCDC.	2020-09-28 downloaded from the CCDC.
;
_audit_creation_date             2019-02-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C16 H12 O3'
_chemical_formula_sum            'C16 H12 O3'
_chemical_formula_weight         252.26
_chemical_melting_point          ?
_chemical_oxdiff_formula         C16H12O3
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      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                   8.0221(2)
_cell_length_b                   11.8060(3)
_cell_length_c                   13.2172(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.032(2)
_cell_angle_gamma                90
_cell_volume                     1224.29(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    18511
_cell_measurement_temperature    179.97(18)
_cell_measurement_theta_max      30.7360
_cell_measurement_theta_min      3.1450
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.991
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84455
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_unetI/netI     0.0120
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.918
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            35463
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.918
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.418
_diffrn_reflns_theta_min         2.742
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      179.97(18)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     42.00  81.00   0.50    1.00    --   -1.90  57.00 150.00   78
  2  ω    -21.00  88.00   0.50    1.00    --   -1.90  37.00-150.00  218
  3  ω    -25.00  84.00   0.50    1.00    --   -1.90  57.00  60.00  218
  4  ω     48.00  88.00   0.50    1.00    --   -1.90  19.00 150.00   80
  5  ω    -25.00  17.00   0.50    1.00    --   -1.90  57.00 150.00   84
  6  ω    -26.00  88.00   0.50    1.00    --   -1.90  19.00   0.00  228
  7  ω    -26.00  42.00   0.50    1.00    --   -1.90  19.00 150.00  136
  8  ω      9.00  34.00   0.50    1.00    --    2.00 -82.00 120.00   50
  9  ω    -32.00  -4.00   0.50    1.00    --    2.00 -82.00 120.00   56
 10  ω    -33.00  34.00   0.50    1.00    --    2.00 -82.00  30.00  134
 11  ω      9.00  34.00   0.50    1.00    --    2.00 -82.00 -90.00   50
 12  ω    -32.00  -5.00   0.50    1.00    --    2.00 -82.00 -90.00   54
 13  ω      2.00  34.00   0.50    1.00    --    2.00 -82.00 -30.00   64
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0244211000
_diffrn_orient_matrix_UB_12      -0.0518355000
_diffrn_orient_matrix_UB_13      -0.0197760000
_diffrn_orient_matrix_UB_21      -0.0565292000
_diffrn_orient_matrix_UB_22      -0.0296587000
_diffrn_orient_matrix_UB_23      0.0252908000
_diffrn_orient_matrix_UB_31      -0.0662424000
_diffrn_orient_matrix_UB_32      0.0061967000
_diffrn_orient_matrix_UB_33      -0.0445154000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3122
_reflns_number_total             3403
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_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 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.171
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         3403
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0374
_refine_ls_restrained_S_all      1.040
_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)+(0.0533P)²+0.3973P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1015
_refine_ls_wR_factor_ref         0.1033
_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 Ternary CH refined with riding coordinates:
 C2(H2)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C11(H11), C12(H12), C13(H13), C14(H14)
2.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
C1 C 0.74825(12) 0.65759(8) 0.29345(7) 0.02200(19) Uani 1 1 d . . . . .
C2 C 0.82980(11) 0.55865(8) 0.24818(7) 0.02082(18) Uani 1 1 d . . . . .
H2 H 0.7535 0.5341 0.1841 0.025 Uiso 1 1 calc R . . . .
C3 C 0.85019(12) 0.46158(8) 0.32708(7) 0.02188(19) Uani 1 1 d . . . . .
C4 C 0.70196(11) 0.42491(7) 0.37218(7) 0.01834(17) Uani 1 1 d . . . . .
C5 C 0.74560(12) 0.37446(8) 0.47040(7) 0.02301(19) Uani 1 1 d . . . . .
H5 H 0.8599 0.3658 0.5018 0.028 Uiso 1 1 calc R . . . .
C6 C 0.62120(13) 0.33743(8) 0.52119(7) 0.0247(2) Uani 1 1 d . . . . .
H6 H 0.6520 0.3064 0.5871 0.030 Uiso 1 1 calc R . . . .
C7 C 0.45055(13) 0.34678(8) 0.47344(7) 0.02316(19) Uani 1 1 d . . . . .
H7 H 0.3666 0.3214 0.5071 0.028 Uiso 1 1 calc R . . . .
C8 C 0.40538(11) 0.39401(8) 0.37550(7) 0.02093(18) Uani 1 1 d . . . . .
H8 H 0.2908 0.3982 0.3434 0.025 Uiso 1 1 calc R . . . .
C9 C 0.52870(11) 0.43559(7) 0.32371(7) 0.01734(17) Uani 1 1 d . . . . .
C10 C 0.46018(11) 0.48364(8) 0.21882(7) 0.01830(17) Uani 1 1 d . . . . .
C11 C 0.35800(12) 0.41602(8) 0.14382(7) 0.02263(19) Uani 1 1 d . . . . .
H11 H 0.3434 0.3399 0.1579 0.027 Uiso 1 1 calc R . . . .
C12 C 0.27779(13) 0.46013(9) 0.04857(8) 0.0265(2) Uani 1 1 d . . . . .
H12 H 0.2100 0.4137 -0.0001 0.032 Uiso 1 1 calc R . . . .
C13 C 0.29891(14) 0.57356(9) 0.02609(8) 0.0271(2) Uani 1 1 d . . . . .
H13 H 0.2444 0.6033 -0.0374 0.033 Uiso 1 1 calc R . . . .
C14 C 0.40147(13) 0.64245(8) 0.09856(8) 0.0243(2) Uani 1 1 d . . . . .
H14 H 0.4173 0.7182 0.0839 0.029 Uiso 1 1 calc R . . . .
C15 C 0.48002(11) 0.59669(8) 0.19317(7) 0.01946(18) Uani 1 1 d . . . . .
C16 C 1.00060(13) 0.59370(10) 0.22395(9) 0.0306(2) Uani 1 1 d . . . . .
H16A H 0.9841 0.6579 0.1783 0.046 Uiso 1 1 calc GR . . . .
H16B H 1.0465 0.5318 0.1913 0.046 Uiso 1 1 calc GR . . . .
H16C H 1.0785 0.6134 0.2870 0.046 Uiso 1 1 calc GR . . . .
O1 O 0.57646(9) 0.67050(6) 0.26591(5) 0.02306(16) Uani 1 1 d . . . . .
O2 O 0.82773(11) 0.72355(7) 0.35409(6) 0.0351(2) Uani 1 1 d . . . . .
O3 O 0.98907(10) 0.41851(8) 0.35625(8) 0.0381(2) Uani 1 1 d . . . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0253(4) 0.0205(4) 0.0212(4) -0.0013(3) 0.0071(3) -0.0054(3)
C2 0.0184(4) 0.0245(4) 0.0203(4) -0.0033(3) 0.0059(3) -0.0037(3)
C3 0.0184(4) 0.0217(4) 0.0260(4) -0.0022(3) 0.0057(3) -0.0012(3)
C4 0.0168(4) 0.0177(4) 0.0206(4) -0.0009(3) 0.0039(3) 0.0000(3)
C5 0.0207(4) 0.0247(4) 0.0219(4) 0.0007(3) 0.0004(3) 0.0029(3)
C6 0.0307(5) 0.0233(4) 0.0197(4) 0.0030(3) 0.0042(4) 0.0021(4)
C7 0.0265(5) 0.0212(4) 0.0237(4) 0.0007(3) 0.0096(4) -0.0025(3)
C8 0.0171(4) 0.0222(4) 0.0236(4) 0.0001(3) 0.0045(3) -0.0012(3)
C9 0.0181(4) 0.0155(4) 0.0183(4) -0.0001(3) 0.0034(3) 0.0003(3)
C10 0.0166(4) 0.0191(4) 0.0191(4) 0.0008(3) 0.0034(3) 0.0016(3)
C11 0.0231(4) 0.0201(4) 0.0234(4) 0.0002(3) 0.0017(3) -0.0016(3)
C12 0.0271(5) 0.0280(5) 0.0216(4) -0.0020(4) -0.0011(4) -0.0009(4)
C13 0.0294(5) 0.0294(5) 0.0208(4) 0.0041(4) 0.0013(4) 0.0046(4)
C14 0.0275(5) 0.0202(4) 0.0254(4) 0.0041(3) 0.0058(4) 0.0036(3)
C15 0.0190(4) 0.0186(4) 0.0208(4) -0.0016(3) 0.0041(3) 0.0011(3)
C16 0.0228(5) 0.0416(6) 0.0297(5) 0.0008(4) 0.0106(4) -0.0074(4)
O1 0.0257(3) 0.0179(3) 0.0253(3) -0.0040(2) 0.0045(3) 0.0002(2)
O2 0.0357(4) 0.0332(4) 0.0361(4) -0.0147(3) 0.0070(3) -0.0117(3)
O3 0.0192(4) 0.0394(5) 0.0572(5) 0.0129(4) 0.0115(3) 0.0057(3)

_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
C1 C2 1.5210(13) . ?
C1 O1 1.3586(12) . ?
C1 O2 1.2009(12) . ?
C2 H2 0.9800 . ?
C2 C3 1.5351(13) . ?
C2 C16 1.5278(13) . ?
C3 C4 1.5007(12) . ?
C3 O3 1.2121(12) . ?
C4 C5 1.4048(13) . ?
C4 C9 1.4096(12) . ?
C5 H5 0.9300 . ?
C5 C6 1.3845(14) . ?
C6 H6 0.9300 . ?
C6 C7 1.3872(14) . ?
C7 H7 0.9300 . ?
C7 C8 1.3865(13) . ?
C8 H8 0.9300 . ?
C8 C9 1.4038(12) . ?
C9 C10 1.4926(12) . ?
C10 C11 1.3976(12) . ?
C10 C15 1.3943(12) . ?
C11 H11 0.9300 . ?
C11 C12 1.3901(13) . ?
C12 H12 0.9300 . ?
C12 C13 1.3897(15) . ?
C13 H13 0.9300 . ?
C13 C14 1.3883(14) . ?
C14 H14 0.9300 . ?
C14 C15 1.3871(13) . ?
C15 O1 1.4044(11) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 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
O1 C1 C2 118.44(8) . . ?
O2 C1 C2 123.26(9) . . ?
O2 C1 O1 118.28(9) . . ?
C1 C2 H2 109.0 . . ?
C1 C2 C3 107.45(7) . . ?
C1 C2 C16 110.64(8) . . ?
C3 C2 H2 109.0 . . ?
C16 C2 H2 109.0 . . ?
C16 C2 C3 111.80(8) . . ?
C4 C3 C2 120.27(8) . . ?
O3 C3 C2 119.34(9) . . ?
O3 C3 C4 120.30(9) . . ?
C5 C4 C3 115.08(8) . . ?
C5 C4 C9 119.35(8) . . ?
C9 C4 C3 125.56(8) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 121.06(9) . . ?
C6 C5 H5 119.5 . . ?
C5 C6 H6 120.1 . . ?
C5 C6 C7 119.81(9) . . ?
C7 C6 H6 120.1 . . ?
C6 C7 H7 120.1 . . ?
C8 C7 C6 119.85(9) . . ?
C8 C7 H7 120.1 . . ?
C7 C8 H8 119.3 . . ?
C7 C8 C9 121.49(8) . . ?
C9 C8 H8 119.3 . . ?
C4 C9 C10 126.40(8) . . ?
C8 C9 C4 118.39(8) . . ?
C8 C9 C10 115.17(8) . . ?
C11 C10 C9 119.32(8) . . ?
C15 C10 C9 123.44(8) . . ?
C15 C10 C11 117.00(8) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 C10 121.38(9) . . ?
C12 C11 H11 119.3 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.04(9) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.87(9) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 H14 120.4 . . ?
C15 C14 C13 119.10(9) . . ?
C15 C14 H14 120.4 . . ?
C10 C15 O1 120.13(8) . . ?
C14 C15 C10 122.59(9) . . ?
C14 C15 O1 117.22(8) . . ?
C2 C16 H16A 109.5 . . ?
C2 C16 H16B 109.5 . . ?
C2 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C1 O1 C15 119.81(7) . . ?

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
C1 C2 C3 C4 50.22(11) . . . . ?
C1 C2 C3 O3 -126.29(10) . . . . ?
C2 C1 O1 C15 -3.20(12) . . . . ?
C2 C3 C4 C5 -153.73(8) . . . . ?
C2 C3 C4 C9 27.35(13) . . . . ?
C3 C4 C5 C6 179.56(9) . . . . ?
C3 C4 C9 C8 178.26(8) . . . . ?
C3 C4 C9 C10 0.79(14) . . . . ?
C4 C5 C6 C7 2.05(15) . . . . ?
C4 C9 C10 C11 120.64(10) . . . . ?
C4 C9 C10 C15 -65.13(13) . . . . ?
C5 C4 C9 C8 -0.63(13) . . . . ?
C5 C4 C9 C10 -178.10(8) . . . . ?
C5 C6 C7 C8 -0.54(14) . . . . ?
C6 C7 C8 C9 -1.56(14) . . . . ?
C7 C8 C9 C4 2.13(13) . . . . ?
C7 C8 C9 C10 179.88(8) . . . . ?
C8 C9 C10 C11 -56.91(11) . . . . ?
C8 C9 C10 C15 117.33(10) . . . . ?
C9 C4 C5 C6 -1.44(14) . . . . ?
C9 C10 C11 C12 173.65(9) . . . . ?
C9 C10 C15 C14 -173.52(8) . . . . ?
C9 C10 C15 O1 3.61(13) . . . . ?
C10 C11 C12 C13 0.27(16) . . . . ?
C10 C15 O1 C1 69.63(11) . . . . ?
C11 C10 C15 C14 0.84(13) . . . . ?
C11 C10 C15 O1 177.97(8) . . . . ?
C11 C12 C13 C14 0.58(16) . . . . ?
C12 C13 C14 C15 -0.70(15) . . . . ?
C13 C14 C15 C10 -0.03(15) . . . . ?
C13 C14 C15 O1 -177.24(8) . . . . ?
C14 C15 O1 C1 -113.09(9) . . . . ?
C15 C10 C11 C12 -0.95(14) . . . . ?
C16 C2 C3 C4 171.80(8) . . . . ?
C16 C2 C3 O3 -4.71(13) . . . . ?
O1 C1 C2 C3 -95.57(9) . . . . ?
O1 C1 C2 C16 142.13(9) . . . . ?
O2 C1 C2 C3 82.77(11) . . . . ?
O2 C1 C2 C16 -39.53(13) . . . . ?
O2 C1 O1 C15 178.37(9) . . . . ?
O3 C3 C4 C5 22.75(13) . . . . ?
O3 C3 C4 C9 -156.17(10) . . . . ?

_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 1.355
_oxdiff_exptl_absorpt_empirical_full_min 0.644
