# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_8018
_database_code_depnum_ccdc_archive 'CCDC 2169161'
loop_
_audit_author_name
_audit_author_address
'Wang Mingan'
;China Agricultural University
China
;
_audit_update_record             
;
2022-04-28 deposited with the CCDC.	2022-06-01 downloaded from the CCDC.
;
_audit_creation_date             2022-04-27
_audit_creation_method           
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C20 H13 Cl O5'
_chemical_formula_sum            'C20 H13 Cl O5'
_chemical_formula_weight         368.75
_chemical_absolute_configuration ad
_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'
Cl Cl 0.3639 0.7018 '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                   5.15545(11)
_cell_length_b                   11.6040(2)
_cell_length_c                   25.9405(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1551.86(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3226
_cell_measurement_temperature    117.65(10)
_cell_measurement_theta_max      71.1370
_cell_measurement_theta_min      3.4170
_exptl_absorpt_coefficient_mu    2.466
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89438
_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    1.578
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            5497
_diffrn_reflns_theta_full        71.13
_diffrn_reflns_theta_max         71.13
_diffrn_reflns_theta_min         3.41
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      117.65(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0971
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9982
_diffrn_measured_fraction_theta_max 0.9770
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -37.00   27.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       34.8036  -19.0000   60.0000 64

#__ type_ start__ end____ width___ exp.time_
  2 omega    7.00   63.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       34.8036  -99.0000   60.0000 56

#__ type_ start__ end____ width___ exp.time_
  3 omega   16.00   74.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       34.8036   77.0000   90.0000 58

#__ type_ start__ end____ width___ exp.time_
  4 omega  102.00  168.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000  150.0000 66

#__ type_ start__ end____ width___ exp.time_
  5 omega  124.00  175.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000    0.0000 51

#__ type_ start__ end____ width___ exp.time_
  6 omega  150.00  175.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000  -90.0000 25

#__ type_ start__ end____ width___ exp.time_
  7 omega   91.00  121.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000  -90.0000 30

#__ type_ start__ end____ width___ exp.time_
  8 omega   64.00   90.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
  9 omega   53.00   91.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -150.0000 38

#__ type_ start__ end____ width___ exp.time_
 10 omega   45.00   93.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  -90.0000 48

#__ type_ start__ end____ width___ exp.time_
 11 omega   47.00   88.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -30.0000 41

#__ type_ start__ end____ width___ exp.time_
 12 omega   38.00   77.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   90.0000 39

#__ type_ start__ end____ width___ exp.time_
 13 omega   40.00   98.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  150.0000 58

#__ type_ start__ end____ width___ exp.time_
 14 omega   40.00  105.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  120.0000 65

#__ type_ start__ end____ width___ exp.time_
 15 omega   39.00   99.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       34.8036   19.0000 -150.0000 60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0654012000
_diffrn_orient_matrix_UB_12      0.1025219000
_diffrn_orient_matrix_UB_13      -0.0354314000
_diffrn_orient_matrix_UB_21      0.2862920000
_diffrn_orient_matrix_UB_22      -0.0380342000
_diffrn_orient_matrix_UB_23      -0.0011151000
_diffrn_orient_matrix_UB_31      -0.0554754000
_diffrn_orient_matrix_UB_32      -0.0752971000
_diffrn_orient_matrix_UB_33      -0.0476353000
_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                2821
_reflns_number_total             2944
_reflns_odcompleteness_completeness 99.82
_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         0.243
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.002(15)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         2944
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0369
_refine_ls_restrained_S_all      1.030
_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)+(0.0605P)²+0.1132P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0942
_refine_ls_wR_factor_ref         0.0962
_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
Cl1 Cl 0.84189(11) 0.64751(5) 0.070232(19) 0.02230(15) Uani 1 1 d . . .
O2 O 1.3372(3) 0.56526(12) -0.15584(5) 0.0130(3) Uani 1 1 d . . .
O5 O 1.2495(3) 0.48097(15) 0.05617(6) 0.0200(4) Uani 1 1 d . . .
H5 H 1.3240 0.4190 0.0529 0.030 Uiso 1 1 calc R . .
C3 C 0.8297(4) 0.63287(17) -0.03368(8) 0.0157(4) Uani 1 1 d . . .
H3 H 0.7002 0.6886 -0.0324 0.019 Uiso 1 1 calc R . .
O4 O 1.4130(3) 0.29998(14) 0.00273(6) 0.0155(3) Uani 1 1 d . . .
H4 H 1.5482 0.2647 0.0081 0.023 Uiso 1 1 calc R . .
O1 O 1.2684(3) 0.26641(13) -0.10767(6) 0.0170(3) Uani 1 1 d . . .
C6 C 1.2268(4) 0.46748(18) -0.03732(8) 0.0128(4) Uani 1 1 d . . .
O3 O 0.9748(3) 0.44069(13) -0.16553(5) 0.0135(3) Uani 1 1 d . . .
C16 C 1.2317(4) 0.48932(18) -0.23965(8) 0.0123(4) Uani 1 1 d . . .
C14 C 1.1199(5) 0.40862(19) -0.32336(8) 0.0161(4) Uani 1 1 d . . .
H14 H 1.1451 0.4034 -0.3588 0.019 Uiso 1 1 calc R . .
C2 C 0.9446(4) 0.59360(18) 0.01133(8) 0.0160(4) Uani 1 1 d . . .
C20 C 1.4772(4) 0.55366(18) -0.31431(8) 0.0154(4) Uani 1 1 d . . .
H20 H 1.5087 0.5532 -0.3496 0.018 Uiso 1 1 calc R . .
C4 C 0.9105(4) 0.58796(18) -0.08075(8) 0.0140(4) Uani 1 1 d . . .
H4A H 0.8321 0.6127 -0.1111 0.017 Uiso 1 1 calc R . .
C9 C 1.3746(4) 0.36306(18) -0.13486(8) 0.0139(4) Uani 1 1 d . . .
H9 H 1.4666 0.3459 -0.1670 0.017 Uiso 1 1 calc R . .
C1 C 1.1422(4) 0.51215(18) 0.01041(8) 0.0141(4) Uani 1 1 d . . .
C12 C 0.8833(4) 0.35048(19) -0.24645(8) 0.0142(4) Uani 1 1 d . . .
H12 H 0.7552 0.3053 -0.2313 0.017 Uiso 1 1 calc R . .
C19 C 1.6245(4) 0.62231(18) -0.28259(8) 0.0158(4) Uani 1 1 d . . .
H19 H 1.7559 0.6670 -0.2969 0.019 Uiso 1 1 calc R . .
C5 C 1.1087(4) 0.50593(17) -0.08268(8) 0.0120(4) Uani 1 1 d . . .
C11 C 1.0289(4) 0.42426(17) -0.21737(7) 0.0119(4) Uani 1 1 d . . .
C18 C 1.5815(4) 0.62676(18) -0.22884(8) 0.0148(4) Uani 1 1 d . . .
H18 H 1.6827 0.6737 -0.2079 0.018 Uiso 1 1 calc R . .
C7 C 1.4556(4) 0.38520(18) -0.03754(8) 0.0133(4) Uani 1 1 d . . .
H7 H 1.6131 0.4287 -0.0293 0.016 Uiso 1 1 calc R . .
C15 C 1.2776(4) 0.48363(18) -0.29358(8) 0.0137(4) Uani 1 1 d . . .
C8 C 1.4964(4) 0.32359(18) -0.08770(8) 0.0150(4) Uani 1 1 d . . .
H8 H 1.6611 0.2823 -0.0916 0.018 Uiso 1 1 calc R . .
C10 C 1.2005(4) 0.46793(17) -0.13532(8) 0.0117(4) Uani 1 1 d . . .
C17 C 1.3878(4) 0.56064(17) -0.20836(7) 0.0125(4) Uani 1 1 d . . .
C13 C 0.9315(4) 0.3441(2) -0.30030(8) 0.0160(4) Uani 1 1 d . . .
H13 H 0.8319 0.2946 -0.3204 0.019 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
Cl1 C2 1.734(2) . ?
O2 C10 1.434(2) . ?
O2 C17 1.388(2) . ?
O5 H5 0.8200 . ?
O5 C1 1.359(3) . ?
C3 H3 0.9300 . ?
C3 C2 1.386(3) . ?
C3 C4 1.391(3) . ?
O4 H4 0.8200 . ?
O4 C7 1.455(3) . ?
O1 C9 1.434(3) . ?
O1 C8 1.446(3) . ?
C6 C1 1.411(3) . ?
C6 C5 1.398(3) . ?
C6 C7 1.518(3) . ?
O3 C11 1.387(2) . ?
O3 C10 1.438(2) . ?
C16 C11 1.413(3) . ?
C16 C15 1.420(3) . ?
C16 C17 1.411(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.420(3) . ?
C14 C13 1.364(3) . ?
C2 C1 1.390(3) . ?
C20 H20 0.9300 . ?
C20 C19 1.374(3) . ?
C20 C15 1.417(3) . ?
C4 H4A 0.9300 . ?
C4 C5 1.397(3) . ?
C9 H9 0.9800 . ?
C9 C8 1.449(3) . ?
C9 C10 1.512(3) . ?
C12 H12 0.9300 . ?
C12 C11 1.366(3) . ?
C12 C13 1.421(3) . ?
C19 H19 0.9300 . ?
C19 C18 1.413(3) . ?
C5 C10 1.511(3) . ?
C18 H18 0.9300 . ?
C18 C17 1.366(3) . ?
C7 H7 0.9800 . ?
C7 C8 1.500(3) . ?
C8 H8 0.9800 . ?
C13 H13 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
C17 O2 C10 115.24(15) . . ?
C1 O5 H5 109.5 . . ?
C2 C3 H3 120.4 . . ?
C2 C3 C4 119.2(2) . . ?
C4 C3 H3 120.4 . . ?
C7 O4 H4 109.5 . . ?
C9 O1 C8 60.44(13) . . ?
C1 C6 C7 118.33(19) . . ?
C5 C6 C1 119.1(2) . . ?
C5 C6 C7 122.41(19) . . ?
C11 O3 C10 113.32(16) . . ?
C11 C16 C15 120.08(19) . . ?
C17 C16 C11 120.00(18) . . ?
C17 C16 C15 119.92(19) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.38(19) . . ?
C3 C2 Cl1 119.54(17) . . ?
C3 C2 C1 121.49(19) . . ?
C1 C2 Cl1 118.97(17) . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C15 120.42(19) . . ?
C15 C20 H20 119.8 . . ?
C3 C4 H4A 119.8 . . ?
C3 C4 C5 120.4(2) . . ?
C5 C4 H4A 119.8 . . ?
O1 C9 H9 116.4 . . ?
O1 C9 C8 60.20(13) . . ?
O1 C9 C10 113.98(17) . . ?
C8 C9 H9 116.4 . . ?
C8 C9 C10 121.21(18) . . ?
C10 C9 H9 116.4 . . ?
O5 C1 C6 122.9(2) . . ?
O5 C1 C2 117.67(19) . . ?
C2 C1 C6 119.42(19) . . ?
C11 C12 H12 120.7 . . ?
C11 C12 C13 118.7(2) . . ?
C13 C12 H12 120.7 . . ?
C20 C19 H19 119.1 . . ?
C20 C19 C18 121.7(2) . . ?
C18 C19 H19 119.1 . . ?
C6 C5 C10 122.09(19) . . ?
C4 C5 C6 120.38(19) . . ?
C4 C5 C10 117.39(18) . . ?
O3 C11 C16 118.18(18) . . ?
C12 C11 O3 120.74(19) . . ?
C12 C11 C16 121.03(19) . . ?
C19 C18 H18 120.7 . . ?
C17 C18 C19 118.5(2) . . ?
C17 C18 H18 120.7 . . ?
O4 C7 C6 107.91(16) . . ?
O4 C7 H7 108.6 . . ?
O4 C7 C8 108.67(17) . . ?
C6 C7 H7 108.6 . . ?
C8 C7 C6 114.36(18) . . ?
C8 C7 H7 108.6 . . ?
C14 C15 C16 118.0(2) . . ?
C20 C15 C16 117.9(2) . . ?
C20 C15 C14 124.13(19) . . ?
O1 C8 C9 59.36(13) . . ?
O1 C8 C7 114.55(17) . . ?
O1 C8 H8 116.3 . . ?
C9 C8 C7 121.39(19) . . ?
C9 C8 H8 116.3 . . ?
C7 C8 H8 116.3 . . ?
O2 C10 O3 111.63(15) . . ?
O2 C10 C9 110.16(16) . . ?
O2 C10 C5 105.05(16) . . ?
O3 C10 C9 107.93(16) . . ?
O3 C10 C5 107.66(16) . . ?
C5 C10 C9 114.44(17) . . ?
O2 C17 C16 118.69(19) . . ?
C18 C17 O2 119.80(19) . . ?
C18 C17 C16 121.49(19) . . ?
C14 C13 C12 121.8(2) . . ?
C14 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?

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
Cl1 C2 C1 O5 -1.6(3) . . . . ?
Cl1 C2 C1 C6 179.81(16) . . . . ?
C3 C2 C1 O5 178.0(2) . . . . ?
C3 C2 C1 C6 -0.6(3) . . . . ?
C3 C4 C5 C6 0.5(3) . . . . ?
C3 C4 C5 C10 -175.34(18) . . . . ?
O4 C7 C8 O1 68.9(2) . . . . ?
O4 C7 C8 C9 136.7(2) . . . . ?
O1 C9 C8 C7 -101.8(2) . . . . ?
O1 C9 C10 O2 170.78(15) . . . . ?
O1 C9 C10 O3 -67.1(2) . . . . ?
O1 C9 C10 C5 52.7(2) . . . . ?
C6 C5 C10 O2 -105.0(2) . . . . ?
C6 C5 C10 O3 135.90(19) . . . . ?
C6 C5 C10 C9 15.9(3) . . . . ?
C6 C7 C8 O1 -51.7(2) . . . . ?
C6 C7 C8 C9 16.1(3) . . . . ?
C2 C3 C4 C5 -1.3(3) . . . . ?
C20 C19 C18 C17 0.0(3) . . . . ?
C4 C3 C2 Cl1 -179.04(16) . . . . ?
C4 C3 C2 C1 1.3(3) . . . . ?
C4 C5 C10 O2 70.7(2) . . . . ?
C4 C5 C10 O3 -48.4(2) . . . . ?
C4 C5 C10 C9 -168.33(18) . . . . ?
C9 O1 C8 C7 113.3(2) . . . . ?
C1 C6 C5 C4 0.3(3) . . . . ?
C1 C6 C5 C10 175.92(18) . . . . ?
C1 C6 C7 O4 46.9(2) . . . . ?
C1 C6 C7 C8 167.90(19) . . . . ?
C19 C20 C15 C16 1.6(3) . . . . ?
C19 C20 C15 C14 -178.7(2) . . . . ?
C19 C18 C17 O2 -178.54(18) . . . . ?
C19 C18 C17 C16 -0.2(3) . . . . ?
C5 C6 C1 O5 -178.81(19) . . . . ?
C5 C6 C1 C2 -0.3(3) . . . . ?
C5 C6 C7 O4 -137.33(19) . . . . ?
C5 C6 C7 C8 -16.3(3) . . . . ?
C11 O3 C10 O2 54.4(2) . . . . ?
C11 O3 C10 C9 -66.8(2) . . . . ?
C11 O3 C10 C5 169.21(16) . . . . ?
C11 C16 C15 C14 -1.9(3) . . . . ?
C11 C16 C15 C20 177.76(19) . . . . ?
C11 C16 C17 O2 -0.1(3) . . . . ?
C11 C16 C17 C18 -178.4(2) . . . . ?
C11 C12 C13 C14 0.6(3) . . . . ?
C7 C6 C1 O5 -2.9(3) . . . . ?
C7 C6 C1 C2 175.67(18) . . . . ?
C7 C6 C5 C4 -175.46(19) . . . . ?
C7 C6 C5 C10 0.1(3) . . . . ?
C15 C16 C11 O3 -173.91(18) . . . . ?
C15 C16 C11 C12 3.6(3) . . . . ?
C15 C16 C17 O2 179.48(18) . . . . ?
C15 C16 C17 C18 1.2(3) . . . . ?
C15 C14 C13 C12 1.0(3) . . . . ?
C15 C20 C19 C18 -0.7(3) . . . . ?
C8 O1 C9 C10 -113.5(2) . . . . ?
C8 C9 C10 O2 102.3(2) . . . . ?
C8 C9 C10 O3 -135.62(19) . . . . ?
C8 C9 C10 C5 -15.8(3) . . . . ?
C10 O2 C17 C16 22.4(3) . . . . ?
C10 O2 C17 C18 -159.22(18) . . . . ?
C10 O3 C11 C16 -32.9(2) . . . . ?
C10 O3 C11 C12 149.65(18) . . . . ?
C10 C9 C8 O1 101.6(2) . . . . ?
C10 C9 C8 C7 -0.2(3) . . . . ?
C17 O2 C10 O3 -49.3(2) . . . . ?
C17 O2 C10 C9 70.6(2) . . . . ?
C17 O2 C10 C5 -165.67(17) . . . . ?
C17 C16 C11 O3 5.7(3) . . . . ?
C17 C16 C11 C12 -176.85(19) . . . . ?
C17 C16 C15 C14 178.52(19) . . . . ?
C17 C16 C15 C20 -1.8(3) . . . . ?
C13 C14 C15 C16 -0.3(3) . . . . ?
C13 C14 C15 C20 -180.0(2) . . . . ?
C13 C12 C11 O3 174.53(18) . . . . ?
C13 C12 C11 C16 -2.9(3) . . . . ?

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CHCl3-MeOH'
