# Supplementary Information (SI) for Faraday Discussions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 2445448'
loop_
_audit_author_name
_audit_author_address
'David Cordes'
;University of St Andrews
United Kingdom
;
_audit_update_record             
;
2025-04-21 deposited with the CCDC.	2025-06-06 downloaded from the CCDC.
;
_audit_creation_date             2025-04-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H24 O9'
_chemical_formula_sum            'C24 H24 O9'
_chemical_formula_weight         456.43
_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'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        P-1
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.885(2)
_cell_length_b                   10.504(3)
_cell_length_c                   10.763(3)
_cell_angle_alpha                78.835(11)
_cell_angle_beta                 87.376(12)
_cell_angle_gamma                88.318(13)
_cell_volume                     1095.0(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1661
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.3
_cell_measurement_theta_min      2.0
_shelx_estimated_absorpt_T_max   0.997
_shelx_estimated_absorpt_T_min   0.984
_exptl_absorpt_coefficient_mu    0.106
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.877
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             480
_exptl_crystal_preparation       Loop
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_unetI/netI     0.0510
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            13488
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.388
_diffrn_reflns_theta_min         1.930
_diffrn_ambient_temperature      173
_diffrn_detector                 'hybrid photon counting detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Dectris PILATUS P200K'
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
scan:
	Number of images: 360
	           Slice: -100.0000 - 80.0000
	     Image width: 0.5000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 45.1120
	          2theta: -10.0143
scan:
	Number of images: 360
	           Slice: -100.0000 - 80.0000
	     Image width: 0.5000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 45.1120
	          2theta: -10.0143
scan:
	Number of images: 360
	           Slice: -100.0000 - 80.0000
	     Image width: 0.5000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 180.0000
	             XTD: 45.1120
	          2theta: -10.0143
;
_diffrn_measurement_device       'AFC10: Fixed χ 3 circle'
_diffrn_measurement_device_type  'Rigaku XtaLAB P200K'
_diffrn_measurement_method       'shutterless scans'
_diffrn_measurement_specimen_support Loop
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.013741
_diffrn_orient_matrix_UB_12      -0.097597
_diffrn_orient_matrix_UB_13      0.023363
_diffrn_orient_matrix_UB_21      -0.091158
_diffrn_orient_matrix_UB_22      -0.002778
_diffrn_orient_matrix_UB_23      0.033216
_diffrn_orient_matrix_UB_31      -0.013382
_diffrn_orient_matrix_UB_32      -0.019818
_diffrn_orient_matrix_UB_33      -0.091717
_diffrn_radiation_monochromator  'Rigaku Osmic Confocal Optical System'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           66.0
_diffrn_source_power             3.0
_diffrn_source_type              'Rigaku FR-X'
_diffrn_source_voltage           45.0
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2691
_reflns_number_total             3972
_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     F²>2.0σ(F²)
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)
;
_computing_data_collection       
;
CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_refine_diff_density_max         0.226
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         3972
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0888
_refine_ls_R_factor_gt           0.0522
_refine_ls_restrained_S_all      1.074
_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)+(0.0627P)²+0.4007P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1218
_refine_ls_wR_factor_ref         0.1438
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C7(H7), C11(H11), C15(H15), C18(H18), C22(H22)
2.b Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C23(H23A,H23B,
 H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C)
;
_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_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
O1 O 0.34398(17) 0.04267(15) 0.56820(15) 0.0347(4) Uani 1 1 d . . . . .
O8 O -0.08952(18) -0.04933(18) 0.22007(17) 0.0429(5) Uani 1 1 d . . . . .
O9 O -0.09023(18) 0.20923(18) 0.15408(17) 0.0429(5) Uani 1 1 d . . . . .
O10 O 0.0794(2) 0.35185(17) 0.25374(18) 0.0461(5) Uani 1 1 d . . . . .
O15 O 0.1696(2) -0.31815(18) 0.4928(2) 0.0550(6) Uani 1 1 d . . . . .
O16 O 0.5085(2) -0.35749(18) 0.70730(18) 0.0475(5) Uani 1 1 d . . . . .
O19 O 0.37483(18) -0.09621(16) 1.14729(16) 0.0387(5) Uani 1 1 d . . . . .
O20 O 0.56947(19) -0.24765(17) 1.25866(16) 0.0423(5) Uani 1 1 d . . . . .
O21 O 0.71594(18) -0.41105(17) 1.13934(17) 0.0427(5) Uani 1 1 d . . . . .
C2 C 0.2695(2) -0.0412(2) 0.5171(2) 0.0313(6) Uani 1 1 d . . . . .
C3 C 0.2989(2) -0.1667(2) 0.5779(2) 0.0311(6) Uani 1 1 d . . . . .
C4 C 0.3953(2) -0.1559(2) 0.6721(2) 0.0315(6) Uani 1 1 d . . . . .
C5 C 0.4181(3) -0.0282(2) 0.6617(2) 0.0350(6) Uani 1 1 d . . . . .
H5 H 0.477409 0.007220 0.712516 0.042 Uiso 1 1 calc R U . . .
C6 C 0.1785(2) 0.0229(2) 0.4207(2) 0.0319(6) Uani 1 1 d . . . . .
C7 C 0.0890(2) -0.0490(2) 0.3678(2) 0.0339(6) Uani 1 1 d . . . . .
H7 H 0.088557 -0.140770 0.392926 0.041 Uiso 1 1 calc R U . . .
C8 C 0.0006(2) 0.0131(3) 0.2785(2) 0.0343(6) Uani 1 1 d . . . . .
C9 C 0.0000(2) 0.1483(3) 0.2414(2) 0.0353(6) Uani 1 1 d . . . . .
C10 C 0.0883(3) 0.2202(2) 0.2957(2) 0.0361(6) Uani 1 1 d . . . . .
C11 C 0.1783(3) 0.1588(2) 0.3844(2) 0.0348(6) Uani 1 1 d . . . . .
H11 H 0.239415 0.208257 0.420395 0.042 Uiso 1 1 calc R U . . .
C12 C -0.0982(3) -0.1867(3) 0.2634(3) 0.0470(7) Uani 1 1 d . . . . .
H12A H -0.122880 -0.205201 0.354223 0.056 Uiso 1 1 calc R U . . .
H12B H -0.010290 -0.228113 0.248693 0.056 Uiso 1 1 calc R U . . .
H12C H -0.167234 -0.220911 0.216928 0.056 Uiso 1 1 calc R U . . .
C13 C -0.0362(3) 0.2234(3) 0.0277(2) 0.0434(7) Uani 1 1 d . . . . .
H13A H -0.011976 0.137667 0.009111 0.052 Uiso 1 1 calc R U . . .
H13B H 0.044831 0.276632 0.017858 0.052 Uiso 1 1 calc R U . . .
H13C H -0.104008 0.265637 -0.031167 0.052 Uiso 1 1 calc R U . . .
C14 C 0.1395(3) 0.4317(3) 0.3283(3) 0.0543(8) Uani 1 1 d . . . . .
H14A H 0.238078 0.418343 0.325445 0.065 Uiso 1 1 calc R U . . .
H14B H 0.104452 0.408610 0.416231 0.065 Uiso 1 1 calc R U . . .
H14C H 0.117390 0.523041 0.294520 0.065 Uiso 1 1 calc R U . . .
C15 C 0.2433(3) -0.2922(3) 0.5698(3) 0.0402(6) Uani 1 1 d . . . . .
H15 H 0.268908 -0.362882 0.634253 0.048 Uiso 1 1 calc R U . . .
C16 C 0.4681(2) -0.2639(2) 0.7526(2) 0.0333(6) Uani 1 1 d . . . . .
C17 C 0.4925(2) -0.2580(2) 0.8862(2) 0.0319(6) Uani 1 1 d . . . . .
C18 C 0.4158(2) -0.1751(2) 0.9502(2) 0.0313(6) Uani 1 1 d . . . . .
H18 H 0.347695 -0.119525 0.908044 0.038 Uiso 1 1 calc R U . . .
C19 C 0.4403(2) -0.1751(2) 1.0757(2) 0.0316(6) Uani 1 1 d . . . . .
C20 C 0.5399(3) -0.2571(2) 1.1382(2) 0.0333(6) Uani 1 1 d . . . . .
C21 C 0.6162(2) -0.3395(2) 1.0725(2) 0.0335(6) Uani 1 1 d . . . . .
C22 C 0.5914(2) -0.3406(2) 0.9481(2) 0.0335(6) Uani 1 1 d . . . . .
H22 H 0.641932 -0.397728 0.904310 0.040 Uiso 1 1 calc R U . . .
C23 C 0.2827(3) -0.0007(2) 1.0849(3) 0.0366(6) Uani 1 1 d . . . . .
H23A H 0.202188 -0.043163 1.063869 0.044 Uiso 1 1 calc R U . . .
H23B H 0.326546 0.047182 1.006989 0.044 Uiso 1 1 calc R U . . .
H23C H 0.255943 0.059718 1.141008 0.044 Uiso 1 1 calc R U . . .
C24 C 0.5175(5) -0.3433(4) 1.3568(3) 0.0879(14) Uani 1 1 d . . . . .
H24A H 0.555468 -0.428310 1.347363 0.105 Uiso 1 1 calc R U . . .
H24B H 0.418669 -0.343973 1.353274 0.105 Uiso 1 1 calc R U . . .
H24C H 0.542077 -0.324587 1.438531 0.105 Uiso 1 1 calc R U . . .
C25 C 0.7886(3) -0.5038(2) 1.0794(3) 0.0432(7) Uani 1 1 d . . . . .
H25A H 0.831450 -0.459414 0.999406 0.052 Uiso 1 1 calc R U . . .
H25B H 0.725734 -0.568181 1.062269 0.052 Uiso 1 1 calc R U . . .
H25C H 0.858350 -0.547399 1.135273 0.052 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
O1 C2 1.372(3) . ?
O1 C5 1.359(3) . ?
O8 C8 1.366(3) . ?
O8 C12 1.432(3) . ?
O9 C9 1.378(3) . ?
O9 C13 1.421(3) . ?
O10 C10 1.371(3) . ?
O10 C14 1.427(3) . ?
O15 C15 1.203(3) . ?
O16 C16 1.228(3) . ?
O19 C19 1.367(3) . ?
O19 C23 1.424(3) . ?
O20 C20 1.365(3) . ?
O20 C24 1.400(4) . ?
O21 C21 1.367(3) . ?
O21 C25 1.429(3) . ?
C2 C3 1.382(3) . ?
C2 C6 1.456(3) . ?
C3 C4 1.445(3) . ?
C3 C15 1.462(4) . ?
C4 C5 1.349(4) . ?
C4 C16 1.478(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.389(3) . ?
C6 C11 1.404(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.383(3) . ?
C8 C9 1.398(4) . ?
C9 C10 1.390(4) . ?
C10 C11 1.388(4) . ?
C11 H11 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 0.9500 . ?
C16 C17 1.483(4) . ?
C17 C18 1.397(3) . ?
C17 C22 1.393(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.384(3) . ?
C19 C20 1.397(3) . ?
C20 C21 1.402(4) . ?
C21 C22 1.374(4) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?

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
C5 O1 C2 108.25(19) . . ?
C8 O8 C12 116.4(2) . . ?
C9 O9 C13 112.22(19) . . ?
C10 O10 C14 117.2(2) . . ?
C19 O19 C23 117.29(19) . . ?
C20 O20 C24 116.8(2) . . ?
C21 O21 C25 116.9(2) . . ?
O1 C2 C3 108.7(2) . . ?
O1 C2 C6 113.9(2) . . ?
C3 C2 C6 137.3(2) . . ?
C2 C3 C4 106.0(2) . . ?
C2 C3 C15 132.6(2) . . ?
C4 C3 C15 121.1(2) . . ?
C3 C4 C16 126.6(2) . . ?
C5 C4 C3 106.7(2) . . ?
C5 C4 C16 126.3(2) . . ?
O1 C5 H5 124.8 . . ?
C4 C5 O1 110.3(2) . . ?
C4 C5 H5 124.8 . . ?
C7 C6 C2 120.4(2) . . ?
C7 C6 C11 120.0(2) . . ?
C11 C6 C2 119.6(2) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 120.0(2) . . ?
C8 C7 H7 120.0 . . ?
O8 C8 C7 124.2(2) . . ?
O8 C8 C9 115.3(2) . . ?
C7 C8 C9 120.4(2) . . ?
O9 C9 C8 119.9(2) . . ?
O9 C9 C10 120.6(2) . . ?
C10 C9 C8 119.5(2) . . ?
O10 C10 C9 115.1(2) . . ?
O10 C10 C11 124.4(2) . . ?
C11 C10 C9 120.5(2) . . ?
C6 C11 H11 120.2 . . ?
C10 C11 C6 119.6(2) . . ?
C10 C11 H11 120.2 . . ?
O8 C12 H12A 109.5 . . ?
O8 C12 H12B 109.5 . . ?
O8 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O9 C13 H13A 109.5 . . ?
O9 C13 H13B 109.5 . . ?
O9 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O10 C14 H14A 109.5 . . ?
O10 C14 H14B 109.5 . . ?
O10 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O15 C15 C3 128.9(2) . . ?
O15 C15 H15 115.5 . . ?
C3 C15 H15 115.5 . . ?
O16 C16 C4 119.3(2) . . ?
O16 C16 C17 120.7(2) . . ?
C4 C16 C17 119.9(2) . . ?
C18 C17 C16 121.3(2) . . ?
C22 C17 C16 118.1(2) . . ?
C22 C17 C18 120.6(2) . . ?
C17 C18 H18 120.4 . . ?
C19 C18 C17 119.2(2) . . ?
C19 C18 H18 120.4 . . ?
O19 C19 C18 124.7(2) . . ?
O19 C19 C20 114.7(2) . . ?
C18 C19 C20 120.6(2) . . ?
O20 C20 C19 119.3(2) . . ?
O20 C20 C21 120.9(2) . . ?
C19 C20 C21 119.5(2) . . ?
O21 C21 C20 115.3(2) . . ?
O21 C21 C22 124.6(2) . . ?
C22 C21 C20 120.1(2) . . ?
C17 C22 H22 120.0 . . ?
C21 C22 C17 120.1(2) . . ?
C21 C22 H22 120.0 . . ?
O19 C23 H23A 109.5 . . ?
O19 C23 H23B 109.5 . . ?
O19 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O20 C24 H24A 109.5 . . ?
O20 C24 H24B 109.5 . . ?
O20 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O21 C25 H25A 109.5 . . ?
O21 C25 H25B 109.5 . . ?
O21 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 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
O1 C2 C3 C4 0.9(3) . . . . ?
O1 C2 C3 C15 174.6(3) . . . . ?
O1 C2 C6 C7 -174.9(2) . . . . ?
O1 C2 C6 C11 2.9(3) . . . . ?
O8 C8 C9 O9 1.7(3) . . . . ?
O8 C8 C9 C10 -180.0(2) . . . . ?
O9 C9 C10 O10 -1.3(3) . . . . ?
O9 C9 C10 C11 179.5(2) . . . . ?
O10 C10 C11 C6 179.9(2) . . . . ?
O16 C16 C17 C18 -160.8(2) . . . . ?
O16 C16 C17 C22 17.1(4) . . . . ?
O19 C19 C20 O20 -3.8(3) . . . . ?
O19 C19 C20 C21 -178.1(2) . . . . ?
O20 C20 C21 O21 2.4(3) . . . . ?
O20 C20 C21 C22 -175.2(2) . . . . ?
O21 C21 C22 C17 -176.1(2) . . . . ?
C2 O1 C5 C4 0.7(3) . . . . ?
C2 C3 C4 C5 -0.5(3) . . . . ?
C2 C3 C4 C16 -173.3(2) . . . . ?
C2 C3 C15 O15 12.1(5) . . . . ?
C2 C6 C7 C8 178.4(2) . . . . ?
C2 C6 C11 C10 -177.8(2) . . . . ?
C3 C2 C6 C7 1.4(4) . . . . ?
C3 C2 C6 C11 179.2(3) . . . . ?
C3 C4 C5 O1 -0.1(3) . . . . ?
C3 C4 C16 O16 38.3(4) . . . . ?
C3 C4 C16 C17 -142.2(2) . . . . ?
C4 C3 C15 O15 -175.0(3) . . . . ?
C4 C16 C17 C18 19.7(3) . . . . ?
C4 C16 C17 C22 -162.4(2) . . . . ?
C5 O1 C2 C3 -1.0(3) . . . . ?
C5 O1 C2 C6 176.3(2) . . . . ?
C5 C4 C16 O16 -133.2(3) . . . . ?
C5 C4 C16 C17 46.3(4) . . . . ?
C6 C2 C3 C4 -175.5(3) . . . . ?
C6 C2 C3 C15 -1.8(5) . . . . ?
C6 C7 C8 O8 179.0(2) . . . . ?
C6 C7 C8 C9 -0.3(4) . . . . ?
C7 C6 C11 C10 0.0(4) . . . . ?
C7 C8 C9 O9 -178.8(2) . . . . ?
C7 C8 C9 C10 -0.6(4) . . . . ?
C8 C9 C10 O10 -179.6(2) . . . . ?
C8 C9 C10 C11 1.2(4) . . . . ?
C9 C10 C11 C6 -0.9(4) . . . . ?
C11 C6 C7 C8 0.6(4) . . . . ?
C12 O8 C8 C7 5.2(3) . . . . ?
C12 O8 C8 C9 -175.4(2) . . . . ?
C13 O9 C9 C8 -90.2(3) . . . . ?
C13 O9 C9 C10 91.6(3) . . . . ?
C14 O10 C10 C9 163.7(2) . . . . ?
C14 O10 C10 C11 -17.1(4) . . . . ?
C15 C3 C4 C5 -175.1(2) . . . . ?
C15 C3 C4 C16 12.1(4) . . . . ?
C16 C4 C5 O1 172.7(2) . . . . ?
C16 C17 C18 C19 178.6(2) . . . . ?
C16 C17 C22 C21 -179.2(2) . . . . ?
C17 C18 C19 O19 178.1(2) . . . . ?
C17 C18 C19 C20 -0.2(4) . . . . ?
C18 C17 C22 C21 -1.2(4) . . . . ?
C18 C19 C20 O20 174.7(2) . . . . ?
C18 C19 C20 C21 0.4(4) . . . . ?
C19 C20 C21 O21 176.7(2) . . . . ?
C19 C20 C21 C22 -0.9(4) . . . . ?
C20 C21 C22 C17 1.3(4) . . . . ?
C22 C17 C18 C19 0.6(4) . . . . ?
C23 O19 C19 C18 -5.1(3) . . . . ?
C23 O19 C19 C20 173.3(2) . . . . ?
C24 O20 C20 C19 103.2(3) . . . . ?
C24 O20 C20 C21 -82.6(4) . . . . ?
C25 O21 C21 C20 175.1(2) . . . . ?
C25 O21 C21 C22 -7.4(4) . . . . ?


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloromethane/petroleum ether/diethyl ether'
