# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2024

####################################################################### 
# 
# 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_6702
_database_code_depnum_ccdc_archive 'CCDC 2362105'
loop_
_audit_author_name
_audit_author_address
'Wang Mingan'
;China Agricultural University
China
;
_audit_update_record             
;
2024-06-12 deposited with the CCDC.	2024-08-19 downloaded from the CCDC.
;
_audit_creation_date             2020-11-24
_audit_creation_method           
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C17 H14 O4'
_chemical_formula_sum            'C17 H14 O4'
_chemical_formula_weight         282.28
_chemical_absolute_configuration unk
_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 0.0181 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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 'x+1/2, -y+1/2, -z'
4 '-x, y+1/2, -z+1/2'

_cell_length_a                   7.8979(2)
_cell_length_b                   11.9743(4)
_cell_length_c                   14.4105(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1362.81(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3703
_cell_measurement_temperature    111.10(14)
_cell_measurement_theta_max      70.8730
_cell_measurement_theta_min      4.7970
_exptl_absorpt_coefficient_mu    0.808
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85499
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.17
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6221
_diffrn_reflns_theta_full        71.04
_diffrn_reflns_theta_max         71.04
_diffrn_reflns_theta_min         4.80
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      111.10(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0971
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9979
_diffrn_measured_fraction_theta_max 0.9797
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   25.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7919   57.0000   90.0000 79

#__ type_ start__ end____ width___ exp.time_
  2 omega   48.00   87.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  150.0000 39

#__ type_ start__ end____ width___ exp.time_
  3 omega   52.00  109.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000   30.0000 57

#__ type_ start__ end____ width___ exp.time_
  4 omega   62.00  102.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  -60.0000 40

#__ type_ start__ end____ width___ exp.time_
  5 omega   74.00   99.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  -90.0000 25

#__ type_ start__ end____ width___ exp.time_
  6 omega   65.00  103.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000 -150.0000 38

#__ type_ start__ end____ width___ exp.time_
  7 omega   86.00  116.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000 -180.0000 30

#__ type_ start__ end____ width___ exp.time_
  8 omega   53.00   91.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -180.0000 38

#__ type_ start__ end____ width___ exp.time_
  9 omega   50.00   76.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
 10 omega   51.00   91.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -60.0000 40

#__ type_ start__ end____ width___ exp.time_
 11 omega   43.00   98.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000    0.0000 55

#__ type_ start__ end____ width___ exp.time_
 12 omega   43.00   99.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000 -120.0000 56

#__ type_ start__ end____ width___ exp.time_
 13 omega   61.00   92.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7919 -178.0000    0.0000 31

#__ type_ start__ end____ width___ exp.time_
 14 omega   63.00   94.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7919  178.0000  -90.0000 31

#__ type_ start__ end____ width___ exp.time_
 15 omega  -28.00   -3.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7919  -57.0000  -60.0000 25

#__ type_ start__ end____ width___ exp.time_
 16 omega    3.00   51.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7919  -57.0000  -60.0000 48

#__ type_ start__ end____ width___ exp.time_
 17 omega   -3.00   22.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7919  -99.0000  -30.0000 25

#__ type_ start__ end____ width___ exp.time_
 18 omega   -4.00   31.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7919  -99.0000 -180.0000 35

#__ type_ start__ end____ width___ exp.time_
 19 omega   -3.00   22.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       35.8017  -99.0000  -30.0000 25

#__ type_ start__ end____ width___ exp.time_
 20 omega   57.00   82.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       35.8017  178.0000  -60.0000 25

#__ type_ start__ end____ width___ exp.time_
 21 omega   51.00   77.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
 22 omega   73.00   99.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
 23 omega   19.00  103.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       35.8017   57.0000 -150.0000 84

#__ type_ start__ end____ width___ exp.time_
 24 omega   57.00  108.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       35.8017  178.0000 -180.0000 51

#__ type_ start__ end____ width___ exp.time_
 25 omega    9.00  103.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       35.8017   77.0000  -60.0000 94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0209951000
_diffrn_orient_matrix_UB_12      -0.1267046000
_diffrn_orient_matrix_UB_13      0.0148458000
_diffrn_orient_matrix_UB_21      -0.1007443000
_diffrn_orient_matrix_UB_22      0.0082333000
_diffrn_orient_matrix_UB_23      0.0912072000
_diffrn_orient_matrix_UB_31      -0.1658463000
_diffrn_orient_matrix_UB_32      -0.0209154000
_diffrn_orient_matrix_UB_33      -0.0535490000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                2463
_reflns_number_total             2583
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    
'A short history of SHELX (Sheldrick, 2007)/Bruker'
_refine_diff_density_max         0.260
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.1(2)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2583
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0365
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0595P)²+0.2233P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0975
_refine_ls_wR_factor_ref         0.0997
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.05166(18) 0.41455(10) 0.11942(8) 0.0221(3) Uani 1 1 d . . .
O2 O 0.03721(18) 0.20387(10) 0.19552(8) 0.0250(3) Uani 1 1 d . . .
C6 C 0.0279(2) 0.24686(13) 0.03403(11) 0.0169(3) Uani 1 1 d . . .
C1 C 0.0366(2) 0.17112(14) 0.11595(11) 0.0186(3) Uani 1 1 d . . .
C7 C 0.0443(2) 0.36475(13) 0.03531(11) 0.0174(3) Uani 1 1 d . . .
O3 O 0.04444(19) 0.06126(10) -0.16555(8) 0.0244(3) Uani 1 1 d . . .
C8 C 0.0544(2) 0.42349(13) -0.04874(11) 0.0202(3) Uani 1 1 d . . .
H8 H 0.0635 0.5026 -0.0475 0.024 Uiso 1 1 calc R . .
C9 C 0.0514(3) 0.36870(14) -0.13399(11) 0.0210(3) Uani 1 1 d . . .
H9 H 0.0618 0.4093 -0.1903 0.025 Uiso 1 1 calc R . .
C5 C 0.0159(2) 0.19725(13) -0.05259(11) 0.0175(3) Uani 1 1 d . . .
C12 C 0.2008(2) 0.17957(14) -0.26732(12) 0.0203(4) Uani 1 1 d . . .
H12 H 0.3049 0.1651 -0.2365 0.024 Uiso 1 1 calc R . .
C16 C -0.1177(2) 0.17635(14) -0.27290(12) 0.0203(4) Uani 1 1 d . . .
H16 H -0.2241 0.1587 -0.2458 0.024 Uiso 1 1 calc R . .
O4 O 0.0519(2) 0.25629(12) -0.49104(9) 0.0310(3) Uani 1 1 d . . .
C10 C 0.0327(2) 0.25347(14) -0.13483(11) 0.0183(3) Uani 1 1 d . . .
C13 C 0.2045(2) 0.20922(14) -0.35646(12) 0.0209(4) Uani 1 1 d . . .
H13 H 0.3108 0.2187 -0.3864 0.025 Uiso 1 1 calc R . .
C4 C -0.0010(2) 0.07500(14) -0.06983(11) 0.0193(4) Uani 1 1 d . . .
H4 H -0.1215 0.0520 -0.0607 0.023 Uiso 1 1 calc R . .
C15 C -0.1133(2) 0.20710(15) -0.36127(12) 0.0218(4) Uani 1 1 d . . .
H15 H -0.2166 0.2162 -0.3942 0.026 Uiso 1 1 calc R . .
C14 C 0.0483(3) 0.22749(14) -0.40937(12) 0.0214(4) Uani 1 1 d . . .
C2 C 0.0485(3) 0.04616(15) 0.09543(12) 0.0256(4) Uani 1 1 d . . .
H2A H -0.0650 0.0129 0.1049 0.031 Uiso 1 1 calc R . .
H2B H 0.1255 0.0120 0.1416 0.031 Uiso 1 1 calc R . .
C17 C 0.0557(3) 0.53451(15) 0.12312(12) 0.0256(4) Uani 1 1 d . . .
H17A H -0.0443 0.5647 0.0916 0.038 Uiso 1 1 calc R . .
H17B H 0.1583 0.5617 0.0922 0.038 Uiso 1 1 calc R . .
H17C H 0.0559 0.5589 0.1880 0.038 Uiso 1 1 calc R . .
C11 C 0.0393(3) 0.16820(13) -0.21376(11) 0.0203(3) Uani 1 1 d . . .
C3 C 0.1104(2) 0.01355(14) -0.00151(12) 0.0229(4) Uani 1 1 d . . .
H3A H 0.2303 0.0354 -0.0099 0.027 Uiso 1 1 calc R . .
H3B H 0.1006 -0.0681 -0.0107 0.027 Uiso 1 1 calc R . .


_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 C7 1.3521(19) . ?
O1 C17 1.438(2) . ?
O2 C1 1.212(2) . ?
C6 C1 1.490(2) . ?
C6 C7 1.418(2) . ?
C6 C5 1.386(2) . ?
C1 C2 1.528(2) . ?
C7 C8 1.403(2) . ?
O3 C4 1.435(2) . ?
O3 C11 1.457(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.393(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.388(2) . ?
C5 C10 1.369(2) . ?
C5 C4 1.491(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.333(2) . ?
C12 C11 1.497(2) . ?
C16 H16 0.9500 . ?
C16 C15 1.326(2) . ?
C16 C11 1.508(3) . ?
O4 C14 1.227(2) . ?
C10 C11 1.529(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.467(3) . ?
C4 H4 1.0000 . ?
C4 C3 1.511(2) . ?
C15 H15 0.9500 . ?
C15 C14 1.473(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.531(2) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?

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
C7 O1 C17 118.35(13) . . ?
C7 C6 C1 126.26(15) . . ?
C5 C6 C1 117.12(14) . . ?
C5 C6 C7 116.41(14) . . ?
O2 C1 C6 123.56(15) . . ?
O2 C1 C2 119.98(14) . . ?
C6 C1 C2 116.45(13) . . ?
O1 C7 C6 117.05(14) . . ?
O1 C7 C8 123.39(14) . . ?
C8 C7 C6 119.56(15) . . ?
C4 O3 C11 110.52(12) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 C7 121.62(14) . . ?
C9 C8 H8 119.2 . . ?
C8 C9 H9 120.7 . . ?
C10 C9 C8 118.54(15) . . ?
C10 C9 H9 120.7 . . ?
C6 C5 C4 125.25(14) . . ?
C10 C5 C6 124.21(15) . . ?
C10 C5 C4 110.32(14) . . ?
C13 C12 H12 118.7 . . ?
C13 C12 C11 122.66(16) . . ?
C11 C12 H12 118.7 . . ?
C15 C16 H16 118.7 . . ?
C15 C16 C11 122.64(17) . . ?
C11 C16 H16 118.7 . . ?
C9 C10 C11 131.82(15) . . ?
C5 C10 C9 119.44(15) . . ?
C5 C10 C11 108.58(14) . . ?
C12 C13 H13 119.3 . . ?
C12 C13 C14 121.47(16) . . ?
C14 C13 H13 119.3 . . ?
O3 C4 C5 104.50(13) . . ?
O3 C4 H4 109.5 . . ?
O3 C4 C3 115.15(14) . . ?
C5 C4 H4 109.5 . . ?
C5 C4 C3 108.51(13) . . ?
C3 C4 H4 109.5 . . ?
C16 C15 H15 119.3 . . ?
C16 C15 C14 121.36(17) . . ?
C14 C15 H15 119.3 . . ?
O4 C14 C13 121.41(18) . . ?
O4 C14 C15 121.20(18) . . ?
C13 C14 C15 117.37(14) . . ?
C1 C2 H2A 108.2 . . ?
C1 C2 H2B 108.2 . . ?
C1 C2 C3 116.49(14) . . ?
H2A C2 H2B 107.3 . . ?
C3 C2 H2A 108.2 . . ?
C3 C2 H2B 108.2 . . ?
O1 C17 H17A 109.5 . . ?
O1 C17 H17B 109.5 . . ?
O1 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O3 C11 C12 107.55(14) . . ?
O3 C11 C16 110.45(15) . . ?
O3 C11 C10 103.48(13) . . ?
C12 C11 C16 113.80(13) . . ?
C12 C11 C10 110.58(15) . . ?
C16 C11 C10 110.45(15) . . ?
C4 C3 C2 106.53(14) . . ?
C4 C3 H3A 110.4 . . ?
C4 C3 H3B 110.4 . . ?
C2 C3 H3A 110.4 . . ?
C2 C3 H3B 110.4 . . ?
H3A C3 H3B 108.6 . . ?

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 C7 C8 C9 178.04(18) . . . . ?
O2 C1 C2 C3 -158.63(17) . . . . ?
C6 C1 C2 C3 20.3(2) . . . . ?
C6 C7 C8 C9 -1.0(3) . . . . ?
C6 C5 C10 C9 -4.7(3) . . . . ?
C6 C5 C10 C11 171.23(16) . . . . ?
C6 C5 C4 O3 -162.40(15) . . . . ?
C6 C5 C4 C3 -39.1(2) . . . . ?
C1 C6 C7 O1 -7.0(3) . . . . ?
C1 C6 C7 C8 172.05(16) . . . . ?
C1 C6 C5 C10 -169.59(17) . . . . ?
C1 C6 C5 C4 4.5(2) . . . . ?
C1 C2 C3 C4 -53.3(2) . . . . ?
C7 C6 C1 O2 9.9(3) . . . . ?
C7 C6 C1 C2 -168.94(17) . . . . ?
C7 C6 C5 C10 5.6(3) . . . . ?
C7 C6 C5 C4 179.62(16) . . . . ?
C7 C8 C9 C10 1.9(3) . . . . ?
O3 C4 C3 C2 175.96(14) . . . . ?
C8 C9 C10 C5 0.8(3) . . . . ?
C8 C9 C10 C11 -174.08(19) . . . . ?
C9 C10 C11 O3 168.9(2) . . . . ?
C9 C10 C11 C12 53.9(3) . . . . ?
C9 C10 C11 C16 -72.9(3) . . . . ?
C5 C6 C1 O2 -175.46(17) . . . . ?
C5 C6 C1 C2 5.7(2) . . . . ?
C5 C6 C7 O1 178.32(14) . . . . ?
C5 C6 C7 C8 -2.6(3) . . . . ?
C5 C10 C11 O3 -6.41(19) . . . . ?
C5 C10 C11 C12 -121.32(16) . . . . ?
C5 C10 C11 C16 111.81(16) . . . . ?
C5 C4 C3 C2 59.28(18) . . . . ?
C12 C13 C14 O4 178.97(16) . . . . ?
C12 C13 C14 C15 -2.6(2) . . . . ?
C16 C15 C14 O4 -179.76(17) . . . . ?
C16 C15 C14 C13 1.8(2) . . . . ?
C10 C5 C4 O3 12.36(18) . . . . ?
C10 C5 C4 C3 135.70(16) . . . . ?
C13 C12 C11 O3 131.32(17) . . . . ?
C13 C12 C11 C16 8.6(2) . . . . ?
C13 C12 C11 C10 -116.35(18) . . . . ?
C4 O3 C11 C12 131.57(14) . . . . ?
C4 O3 C11 C16 -103.71(16) . . . . ?
C4 O3 C11 C10 14.51(19) . . . . ?
C4 C5 C10 C9 -179.56(16) . . . . ?
C4 C5 C10 C11 -3.6(2) . . . . ?
C15 C16 C11 O3 -130.52(17) . . . . ?
C15 C16 C11 C12 -9.4(2) . . . . ?
C15 C16 C11 C10 115.62(18) . . . . ?
C17 O1 C7 C6 -175.52(16) . . . . ?
C17 O1 C7 C8 5.4(3) . . . . ?
C11 O3 C4 C5 -16.66(18) . . . . ?
C11 O3 C4 C3 -135.59(15) . . . . ?
C11 C12 C13 C14 -3.0(3) . . . . ?
C11 C16 C15 C14 4.6(3) . . . . ?
