# Electronic Supplementary Material (ESI) for ChemComm.
# 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_034360_jiali3_100k_b
_database_code_depnum_ccdc_archive 'CCDC 2063781'
loop_
_audit_author_name
_audit_author_address
'Jun Xu'
;Tianjin University
China
;
_audit_update_record             
;
2021-02-19 deposited with the CCDC.	2021-06-28 downloaded from the CCDC.
;
_audit_creation_date             2020-05-21
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.05.07 svn.rd67b107b for OlexSys, GUI svn.r6105)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H14 O3'
_chemical_formula_sum            'C16 H14 O3'
_chemical_formula_weight         254.27
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     'Ian '
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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   16.74290(10)
_cell_length_b                   10.55120(10)
_cell_length_c                   14.69710(10)
_cell_angle_alpha                90
_cell_angle_beta                 93.2470(10)
_cell_angle_gamma                90
_cell_volume                     2592.19(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    28149
_cell_measurement_temperature    99.97(11)
_cell_measurement_theta_max      72.6730
_cell_measurement_theta_min      4.9180
_shelx_estimated_absorpt_T_max   0.958
_shelx_estimated_absorpt_T_min   0.899
_exptl_absorpt_coefficient_mu    0.728
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94544
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.45g (Rigaku Oxford Diffraction, 2018)
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    1.303
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_unetI/netI     0.0105
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            45394
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.903
_diffrn_reflns_theta_min         4.957
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.97(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -113.00 -32.00   0.50    0.05    --  -35.99 149.00-165.00  162
  2  ω   -111.00 -64.00   0.50    0.05    --  -35.99-149.00 147.00   94
  3  ω    -98.00 -19.00   0.50    0.05    --  -35.99 123.00  31.00  158
  4  ω     58.00 111.00   0.50    0.05    --   35.99 149.00-165.00  106
  5  ω     13.00  98.00   0.50    0.05    --   35.99-123.00 -49.00  170
  6  ω     26.00 113.00   0.50    0.05    --   35.99-149.00 147.00  174
  7  ω   -171.00 -63.00   0.50    0.20    -- -100.00-149.00 147.00  216
  8  ω   -177.00 -80.00   0.50    0.20    -- -100.00-123.00 -49.00  194
  9  ω   -134.00 -32.00   0.50    0.20    -- -100.00 149.00-165.00  204
 10  ω   -115.00 -19.00   0.50    0.20    -- -100.00 123.00  31.00  192
 11  ω     75.00 178.00   0.50    0.20    --  108.37 123.00  31.00  206
 12  ω     28.00 115.00   0.50    0.20    --  108.37-123.00 -49.00  174
 13  ω     33.00 133.00   0.50    0.20    --  108.37-149.00 147.00  200
 14  ω      6.00 113.00   0.50    0.05    --   35.99  57.00-180.00  214
 15  ω      6.00 113.00   0.50    0.05    --   35.99  57.00   0.00  214
 16  ω    -48.00  75.00   0.50    0.05    --   35.99 -37.00-180.00  246
 17  ω      6.00 113.00   0.50    0.05    --   35.99  57.00 120.00  214
 18  ω   -177.00 -86.00   0.50    0.20    -- -100.00-111.00-150.00  182
 19  ω   -177.00 -84.00   0.50    0.20    -- -100.00 -94.00-120.00  186
 20  ω   -111.00 -17.00   0.50    0.20    -- -100.00 111.00-150.00  188
 21  ω   -177.00 -84.00   0.50    0.20    -- -100.00 -94.00-180.00  186
 22  ω   -132.00 -24.00   0.50    0.20    -- -100.00  61.00-120.00  216
 23  ω   -177.00 -84.00   0.50    0.20    -- -100.00 -94.00  60.00  186
 24  ω     81.00 178.00   0.50    0.20    --  108.37 111.00 -30.00  194
 25  ω     77.00 178.00   0.50    0.20    --  108.37  61.00 -60.00  202
 26  ω     74.00 178.00   0.50    0.20    --  108.37  45.00-120.00  208
 27  ω     81.00 178.00   0.50    0.20    --  108.37 111.00-180.00  194
 28  ω     23.00 108.00   0.50    0.20    --  108.37 -94.00  30.00  170
 29  ω     26.00 112.00   0.50    0.20    --  108.37-111.00 150.00  172
 30  ω     23.00 108.00   0.50    0.20    --  108.37 -94.00  60.00  170
 31  ω     23.00 108.00   0.50    0.20    --  108.37 -94.00 150.00  170
 32  ω     23.00 108.00   0.50    0.20    --  108.37 -94.00 -90.00  170
 33  ω     27.00 143.00   0.50    0.20    --  108.37 -45.00 -90.00  232
 34  ω   -115.00   2.00   0.50    0.05    --  -35.99 -77.00 -30.00  234
 35  ω     39.00 124.00   0.50    0.05    --   35.99 179.00  90.00  170
 36  ω      6.00 113.00   0.50    0.05    --   35.99  57.00  30.00  214
 37  ω     -2.00 115.00   0.50    0.05    --   35.99  77.00-150.00  234
 38  ω     -2.00 115.00   0.50    0.05    --   35.99  77.00 -60.00  234
 39  ω     -2.00 115.00   0.50    0.05    --   35.99  77.00 150.00  234
 40  ω     -2.00 115.00   0.50    0.05    --   35.99  77.00  30.00  234
 41  ω      6.00 113.00   0.50    0.05    --   35.99  57.00 -90.00  214
 42  ω   -177.00 -62.00   0.50    0.20    -- -100.00 -77.00-150.00  230
 43  ω   -176.00 -68.00   0.50    0.20    -- -100.00 -61.00-150.00  216
 44  ω   -176.00 -68.00   0.50    0.20    -- -100.00 -61.00   0.00  216
 45  ω   -177.00 -62.00   0.50    0.20    -- -100.00 -77.00 -90.00  230
 46  ω   -176.00 -68.00   0.50    0.20    -- -100.00 -61.00-120.00  216
 47  ω   -177.00 -62.00   0.50    0.20    -- -100.00 -77.00 -30.00  230
 48  ω   -177.00 -62.00   0.50    0.20    -- -100.00 -77.00  60.00  230
 49  ω   -177.00 -65.00   0.50    0.20    -- -100.00 -45.00 150.00  224
 50  ω   -177.00 -62.00   0.50    0.20    -- -100.00 -77.00-120.00  230
 51  ω   -177.00 -62.00   0.50    0.20    -- -100.00 -77.00   0.00  230
 52  ω   -177.00 -62.00   0.50    0.20    -- -100.00 -77.00 -60.00  230
 53  ω   -177.00 -62.00   0.50    0.20    -- -100.00 -77.00 120.00  230
 54  ω   -177.00 -62.00   0.50    0.20    -- -100.00 -77.00-180.00  230
 55  ω   -176.00 -68.00   0.50    0.20    -- -100.00 -61.00 -30.00  216
 56  ω   -177.00 -62.00   0.50    0.20    -- -100.00 -77.00  30.00  230
 57  ω   -177.00 -51.00   0.50    0.20    -- -100.00 -30.00  60.00  252
 58  ω   -176.00 -68.00   0.50    0.20    -- -100.00 -61.00 -60.00  216
 59  ω   -176.00 -68.00   0.50    0.20    -- -100.00 -61.00  30.00  216
 60  ω   -177.00 -62.00   0.50    0.20    -- -100.00 -77.00  90.00  230
 61  ω   -176.00 -68.00   0.50    0.20    -- -100.00 -61.00  90.00  216
 62  ω   -176.00 -68.00   0.50    0.20    -- -100.00 -61.00 150.00  216
 63  ω   -176.00 -68.00   0.50    0.20    -- -100.00 -61.00  60.00  216
 64  ω   -177.00 -62.00   0.50    0.20    -- -100.00 -77.00 150.00  230
 65  ω     70.00 178.00   0.50    0.20    --  108.37  77.00 120.00  216
 66  ω   -125.00 -45.00   0.50    0.05    --  -35.99-179.00-150.00  160
 67  ω   -125.00 -45.00   0.50    0.05    --  -35.99-179.00   0.00  160
 68  ω      6.00 113.00   0.50    0.05    --   35.99  57.00  90.00  214
 69  ω     -3.00 120.00   0.50    0.05    --   35.99  37.00 -30.00  246
 70  ω      6.00 113.00   0.50    0.05    --   35.99  57.00-150.00  214
 71  ω     -2.00 115.00   0.50    0.05    --   35.99  77.00 -30.00  234
 72  ω     -3.00 120.00   0.50    0.05    --   35.99  37.00 -90.00  246
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0133314000
_diffrn_orient_matrix_UB_12      0.1437250000
_diffrn_orient_matrix_UB_13      0.0098106000
_diffrn_orient_matrix_UB_21      -0.0907009000
_diffrn_orient_matrix_UB_22      -0.0224316000
_diffrn_orient_matrix_UB_23      0.0033478000
_diffrn_orient_matrix_UB_31      0.0095053000
_diffrn_orient_matrix_UB_32      -0.0127261000
_diffrn_orient_matrix_UB_33      0.1044669000
_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                2455
_reflns_number_total             2550
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_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 1.171.39.45g (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_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         0.209
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2550
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0341
_refine_ls_restrained_S_all      1.088
_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)+(0.0403P)²+1.9252P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0848
_refine_ls_wR_factor_ref         0.0855
_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 Secondary CH2 refined with riding coordinates:
 C7(H7a,H7b)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C13(H13), C14(H14), C15(H15), C16(H16)
2.c Idealised Me refined as rotating group:
 C9(H9a,H9b,H9c)
;
_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
O2 O 0.33544(4) 0.39049(7) 0.53289(5) 0.01906(18) Uani 1 1 d . . . . .
O1 O 0.42532(4) 0.35348(7) 0.65690(5) 0.02104(18) Uani 1 1 d . . . . .
O3 O 0.31219(5) 0.49335(8) 0.40043(5) 0.0283(2) Uani 1 1 d . . . . .
C1 C 0.20936(6) 0.43079(9) 0.66540(7) 0.0161(2) Uani 1 1 d . . . . .
C2 C 0.18517(6) 0.53452(10) 0.71588(7) 0.0169(2) Uani 1 1 d . . . . .
H2 H 0.220520 0.570139 0.759802 0.020 Uiso 1 1 calc R U . . .
C3 C 0.10895(6) 0.58526(10) 0.70137(7) 0.0191(2) Uani 1 1 d . . . . .
H3 H 0.093499 0.654363 0.735494 0.023 Uiso 1 1 calc R U . . .
C4 C 0.05587(6) 0.53269(11) 0.63585(7) 0.0212(2) Uani 1 1 d . . . . .
H4 H 0.004596 0.565811 0.626446 0.025 Uiso 1 1 calc R U . . .
C5 C 0.07971(7) 0.43033(11) 0.58438(7) 0.0229(2) Uani 1 1 d . . . . .
H5 H 0.044376 0.395390 0.540155 0.028 Uiso 1 1 calc R U . . .
C6 C 0.15606(6) 0.37997(10) 0.59868(7) 0.0205(2) Uani 1 1 d . . . . .
H6 H 0.171733 0.311986 0.563574 0.025 Uiso 1 1 calc R U . . .
C7 C 0.29009(6) 0.37061(10) 0.68601(7) 0.0179(2) Uani 1 1 d . . . . .
H7A H 0.285192 0.279880 0.676609 0.021 Uiso 1 1 calc R U . . .
H7B H 0.305632 0.384415 0.749826 0.021 Uiso 1 1 calc R U . . .
C8 C 0.35645(6) 0.42035(10) 0.62861(7) 0.0161(2) Uani 1 1 d . . . . .
C9 C 0.49561(6) 0.38483(11) 0.61054(8) 0.0255(3) Uani 1 1 d . . . . .
H9A H 0.488063 0.361524 0.547498 0.038 Uiso 1 1 calc R U . . .
H9B H 0.540612 0.339641 0.637828 0.038 Uiso 1 1 calc R U . . .
H9C H 0.505296 0.474332 0.615202 0.038 Uiso 1 1 calc R U . . .
C10 C 0.32891(6) 0.49778(10) 0.48109(7) 0.0187(2) Uani 1 1 d . . . . .
C11 C 0.36584(6) 0.56268(9) 0.62764(7) 0.0151(2) Uani 1 1 d . . . . .
C12 C 0.34734(6) 0.60726(10) 0.54084(7) 0.0163(2) Uani 1 1 d . . . . .
C13 C 0.34967(6) 0.73595(10) 0.51995(7) 0.0205(2) Uani 1 1 d . . . . .
H13 H 0.336081 0.765506 0.461494 0.025 Uiso 1 1 calc R U . . .
C14 C 0.37308(6) 0.81788(10) 0.59000(8) 0.0232(2) Uani 1 1 d . . . . .
H14 H 0.375176 0.904474 0.578573 0.028 Uiso 1 1 calc R U . . .
C15 C 0.39357(6) 0.77285(10) 0.67741(8) 0.0225(2) Uani 1 1 d . . . . .
H15 H 0.410333 0.829786 0.722875 0.027 Uiso 1 1 calc R U . . .
C16 C 0.38942(6) 0.64439(10) 0.69795(7) 0.0189(2) Uani 1 1 d . . . . .
H16 H 0.401970 0.614520 0.756552 0.023 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
O2 C8 1.4651(12) . ?
O2 C10 1.3651(13) . ?
O1 C8 1.3949(12) . ?
O1 C9 1.4317(13) . ?
O3 C10 1.2034(14) . ?
C1 C2 1.3951(14) . ?
C1 C6 1.3950(15) . ?
C1 C7 1.5086(14) . ?
C2 H2 0.9300 . ?
C2 C3 1.3892(15) . ?
C3 H3 0.9300 . ?
C3 C4 1.3884(15) . ?
C4 H4 0.9300 . ?
C4 C5 1.3899(16) . ?
C5 H5 0.9300 . ?
C5 C6 1.3894(16) . ?
C6 H6 0.9300 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.5256(14) . ?
C8 C11 1.5101(14) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C12 1.4731(15) . ?
C11 C12 1.3784(14) . ?
C11 C16 1.3858(15) . ?
C12 C13 1.3932(15) . ?
C13 H13 0.9300 . ?
C13 C14 1.3839(16) . ?
C14 H14 0.9300 . ?
C14 C15 1.3943(17) . ?
C15 H15 0.9300 . ?
C15 C16 1.3912(16) . ?
C16 H16 0.9300 . ?

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
C10 O2 C8 111.38(8) . . ?
C8 O1 C9 115.42(8) . . ?
C2 C1 C7 120.47(9) . . ?
C6 C1 C2 118.82(10) . . ?
C6 C1 C7 120.64(9) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 C1 120.82(9) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 119.93(10) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.71(10) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.33(10) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 H6 119.8 . . ?
C5 C6 C1 120.38(10) . . ?
C5 C6 H6 119.8 . . ?
C1 C7 H7A 108.6 . . ?
C1 C7 H7B 108.6 . . ?
C1 C7 C8 114.61(8) . . ?
H7A C7 H7B 107.6 . . ?
C8 C7 H7A 108.6 . . ?
C8 C7 H7B 108.6 . . ?
O2 C8 C7 108.32(8) . . ?
O2 C8 C11 102.96(8) . . ?
O1 C8 O2 109.08(8) . . ?
O1 C8 C7 106.07(8) . . ?
O1 C8 C11 114.90(8) . . ?
C11 C8 C7 115.27(8) . . ?
O1 C9 H9A 109.5 . . ?
O1 C9 H9B 109.5 . . ?
O1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O2 C10 C12 108.08(9) . . ?
O3 C10 O2 121.60(10) . . ?
O3 C10 C12 130.30(10) . . ?
C12 C11 C8 109.27(9) . . ?
C12 C11 C16 121.16(10) . . ?
C16 C11 C8 129.57(9) . . ?
C11 C12 C10 108.22(9) . . ?
C11 C12 C13 121.93(10) . . ?
C13 C12 C10 129.83(10) . . ?
C12 C13 H13 121.5 . . ?
C14 C13 C12 117.07(10) . . ?
C14 C13 H13 121.5 . . ?
C13 C14 H14 119.4 . . ?
C13 C14 C15 121.14(10) . . ?
C15 C14 H14 119.4 . . ?
C14 C15 H15 119.4 . . ?
C16 C15 C14 121.28(10) . . ?
C16 C15 H15 119.4 . . ?
C11 C16 C15 117.39(10) . . ?
C11 C16 H16 121.3 . . ?
C15 C16 H16 121.3 . . ?

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
O2 C8 C11 C12 3.09(10) . . . . ?
O2 C8 C11 C16 -176.37(9) . . . . ?
O2 C10 C12 C11 0.89(11) . . . . ?
O2 C10 C12 C13 179.15(10) . . . . ?
O1 C8 C11 C12 121.55(9) . . . . ?
O1 C8 C11 C16 -57.91(14) . . . . ?
O3 C10 C12 C11 -177.62(11) . . . . ?
O3 C10 C12 C13 0.65(19) . . . . ?
C1 C2 C3 C4 -0.07(15) . . . . ?
C1 C7 C8 O2 -62.63(11) . . . . ?
C1 C7 C8 O1 -179.60(8) . . . . ?
C1 C7 C8 C11 52.05(12) . . . . ?
C2 C1 C6 C5 -1.39(15) . . . . ?
C2 C1 C7 C8 -94.05(11) . . . . ?
C2 C3 C4 C5 -0.74(16) . . . . ?
C3 C4 C5 C6 0.48(16) . . . . ?
C4 C5 C6 C1 0.60(16) . . . . ?
C6 C1 C2 C3 1.13(15) . . . . ?
C6 C1 C7 C8 89.14(12) . . . . ?
C7 C1 C2 C3 -175.74(9) . . . . ?
C7 C1 C6 C5 175.48(9) . . . . ?
C7 C8 C11 C12 -114.63(10) . . . . ?
C7 C8 C11 C16 65.91(14) . . . . ?
C8 O2 C10 O3 179.85(9) . . . . ?
C8 O2 C10 C12 1.18(11) . . . . ?
C8 C11 C12 C10 -2.52(11) . . . . ?
C8 C11 C12 C13 179.05(9) . . . . ?
C8 C11 C16 C15 179.46(10) . . . . ?
C9 O1 C8 O2 62.92(11) . . . . ?
C9 O1 C8 C7 179.39(9) . . . . ?
C9 O1 C8 C11 -52.05(12) . . . . ?
C10 O2 C8 O1 -125.03(9) . . . . ?
C10 O2 C8 C7 119.94(9) . . . . ?
C10 O2 C8 C11 -2.57(10) . . . . ?
C10 C12 C13 C14 -176.76(10) . . . . ?
C11 C12 C13 C14 1.30(15) . . . . ?
C12 C11 C16 C15 0.06(15) . . . . ?
C12 C13 C14 C15 0.18(15) . . . . ?
C13 C14 C15 C16 -1.55(16) . . . . ?
C14 C15 C16 C11 1.40(15) . . . . ?
C16 C11 C12 C10 176.99(9) . . . . ?
C16 C11 C12 C13 -1.44(15) . . . . ?

_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 1.913
_oxdiff_exptl_absorpt_empirical_full_min 0.808
