# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_ms289
_database_code_depnum_ccdc_archive 'CCDC 2078997'
loop_
_audit_author_name
_audit_author_address
'Jan Moncol'
;Slovak University of Technology in Bratislava
Slovakia
;
_audit_update_record             
;
2021-04-20 deposited with the CCDC.	2021-07-05 downloaded from the CCDC.
;
_audit_creation_date             2021-04-20
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H28 O4'
_chemical_formula_sum            'C28 H28 O4'
_chemical_formula_weight         428.50
_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'
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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.7282(2)
_cell_length_b                   8.66640(10)
_cell_length_c                   14.9347(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.2340(10)
_cell_angle_gamma                90
_cell_volume                     1123.01(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    92116
_cell_measurement_temperature    100
_cell_measurement_theta_max      73.59
_cell_measurement_theta_min      5.10
_shelx_estimated_absorpt_T_max   0.906
_shelx_estimated_absorpt_T_min   0.753
_exptl_absorpt_coefficient_mu    0.668
_exptl_absorpt_correction_T_max  0.8261
_exptl_absorpt_correction_T_min  0.4836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   X-AREA
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0180
_diffrn_reflns_av_unetI/netI     0.0077
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            61296
_diffrn_reflns_point_group_measured_fraction_full 0.761
_diffrn_reflns_point_group_measured_fraction_max 0.739
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         73.135
_diffrn_reflns_theta_min         2.977
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS3R 300K'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
 9731 frames, detector distance = 50 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'Stoe StadiVari'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   ?
_reflns_Friedel_coverage         0.388
_reflns_Friedel_fraction_full    0.485
_reflns_Friedel_fraction_max     0.444
_reflns_number_gt                3271
_reflns_number_total             3315
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SIR2014  (Burla et al.,  2007)'
_refine_diff_density_max         0.117
_refine_diff_density_min         -0.191
_refine_diff_density_rms         0.038
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.03(18)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         3315
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0253
_refine_ls_R_factor_gt           0.0250
_refine_ls_restrained_S_all      1.086
_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)+(0.0391P)²+0.1513P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0627
_refine_ls_wR_factor_ref         0.0629
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.97(18)
 0.03(18)
2. 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
3.a Ternary CH refined with riding coordinates:
 C2(H2), C3(H3), C4(H4)
3.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B)
3.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C18(H18), C19(H19),
 C20(H20), C21(H21), C22(H22), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28)
3.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
O1 O 1.18530(14) 0.2756(2) 0.06548(9) 0.0437(4) Uani 1 1 d . . . . .
O2 O 0.85944(12) 0.22563(16) 0.01058(7) 0.0273(3) Uani 1 1 d . . . . .
O3 O 0.77861(11) 0.32770(15) 0.13867(6) 0.0210(2) Uani 1 1 d . . . . .
O4 O 0.73897(10) 0.66059(14) 0.23515(6) 0.0173(2) Uani 1 1 d . . . . .
C1 C 1.08617(17) 0.3653(2) 0.08092(10) 0.0253(4) Uani 1 1 d . . . . .
C2 C 0.92611(16) 0.3741(2) 0.02608(9) 0.0223(3) Uani 1 1 d . . . . .
H2 H 0.929861 0.432421 -0.031426 0.027 Uiso 1 1 calc R U . . .
C3 C 0.82775(16) 0.4564(2) 0.08915(9) 0.0199(3) Uani 1 1 d . . . . .
H3 H 0.739838 0.514482 0.056412 0.024 Uiso 1 1 calc R U . . .
C4 C 0.93513(16) 0.5596(2) 0.15132(10) 0.0189(3) Uani 1 1 d . . . . .
H4 H 0.942159 0.663355 0.122806 0.023 Uiso 1 1 calc R U . . .
C5 C 1.09422(17) 0.4804(2) 0.15737(10) 0.0227(3) Uani 1 1 d . . . . .
H5A H 1.176172 0.557446 0.151215 0.027 Uiso 1 1 calc R U . . .
H5B H 1.116733 0.427279 0.216007 0.027 Uiso 1 1 calc R U . . .
C6 C 0.88207(16) 0.5789(2) 0.24383(9) 0.0183(3) Uani 1 1 d . . . . .
H6A H 0.868699 0.476429 0.271294 0.022 Uiso 1 1 calc R U . . .
H6B H 0.960253 0.637007 0.283324 0.022 Uiso 1 1 calc R U . . .
C7 C 0.75534(17) 0.2006(2) 0.07869(10) 0.0230(3) Uani 1 1 d . . . . .
C8 C 0.59173(17) 0.1969(3) 0.03239(10) 0.0298(4) Uani 1 1 d . . . . .
H8A H 0.519881 0.176751 0.077091 0.045 Uiso 1 1 calc R U . . .
H8B H 0.582531 0.115071 -0.013148 0.045 Uiso 1 1 calc R U . . .
H8C H 0.567131 0.296609 0.003335 0.045 Uiso 1 1 calc R U . . .
C9 C 0.7991(2) 0.0562(2) 0.13125(12) 0.0315(4) Uani 1 1 d . . . . .
H9A H 0.907935 0.061582 0.155416 0.047 Uiso 1 1 calc R U . . .
H9B H 0.782654 -0.033711 0.091546 0.047 Uiso 1 1 calc R U . . .
H9C H 0.735213 0.046554 0.181019 0.047 Uiso 1 1 calc R U . . .
C10 C 0.65399(15) 0.65241(19) 0.31283(9) 0.0168(3) Uani 1 1 d . . . . .
C11 C 0.50340(16) 0.74084(19) 0.28688(10) 0.0184(3) Uani 1 1 d . . . . .
C12 C 0.39174(17) 0.7421(2) 0.34708(10) 0.0236(3) Uani 1 1 d . . . . .
H12 H 0.409765 0.687402 0.402345 0.028 Uiso 1 1 calc R U . . .
C13 C 0.25509(18) 0.8221(2) 0.32716(11) 0.0286(4) Uani 1 1 d . . . . .
H13 H 0.180573 0.823164 0.369033 0.034 Uiso 1 1 calc R U . . .
C14 C 0.22668(17) 0.9008(2) 0.24602(12) 0.0303(4) Uani 1 1 d . . . . .
H14 H 0.133149 0.956204 0.232252 0.036 Uiso 1 1 calc R U . . .
C15 C 0.33587(18) 0.8979(2) 0.18548(11) 0.0269(4) Uani 1 1 d . . . . .
H15 H 0.316418 0.950541 0.129619 0.032 Uiso 1 1 calc R U . . .
C16 C 0.47374(17) 0.8186(2) 0.20555(9) 0.0211(3) Uani 1 1 d . . . . .
H16 H 0.547944 0.817641 0.163493 0.025 Uiso 1 1 calc R U . . .
C17 C 0.61550(16) 0.4826(2) 0.32897(9) 0.0186(3) Uani 1 1 d . . . . .
C18 C 0.69043(17) 0.3912(2) 0.39678(10) 0.0242(3) Uani 1 1 d . . . . .
H18 H 0.766676 0.435575 0.439310 0.029 Uiso 1 1 calc R U . . .
C19 C 0.6545(2) 0.2349(2) 0.40281(12) 0.0308(4) Uani 1 1 d . . . . .
H19 H 0.705513 0.173957 0.449852 0.037 Uiso 1 1 calc R U . . .
C20 C 0.5452(2) 0.1681(2) 0.34087(12) 0.0322(4) Uani 1 1 d . . . . .
H20 H 0.520556 0.061810 0.345425 0.039 Uiso 1 1 calc R U . . .
C21 C 0.47215(19) 0.2570(2) 0.27225(11) 0.0276(4) Uani 1 1 d . . . . .
H21 H 0.397664 0.211466 0.229100 0.033 Uiso 1 1 calc R U . . .
C22 C 0.50717(17) 0.4123(2) 0.26621(10) 0.0217(3) Uani 1 1 d . . . . .
H22 H 0.456581 0.472010 0.218504 0.026 Uiso 1 1 calc R U . . .
C23 C 0.74145(15) 0.73926(19) 0.39254(9) 0.0191(3) Uani 1 1 d . . . . .
C24 C 0.71106(17) 0.7169(2) 0.48161(10) 0.0256(4) Uani 1 1 d . . . . .
H24 H 0.639977 0.639485 0.495102 0.031 Uiso 1 1 calc R U . . .
C25 C 0.78406(19) 0.8070(3) 0.55069(10) 0.0327(4) Uani 1 1 d . . . . .
H25 H 0.761740 0.791141 0.610869 0.039 Uiso 1 1 calc R U . . .
C26 C 0.88880(17) 0.9193(3) 0.53246(11) 0.0321(4) Uani 1 1 d . . . . .
H26 H 0.939763 0.979155 0.580021 0.039 Uiso 1 1 calc R U . . .
C27 C 0.91897(17) 0.9441(2) 0.44442(11) 0.0270(4) Uani 1 1 d . . . . .
H27 H 0.990341 1.021524 0.431329 0.032 Uiso 1 1 calc R U . . .
C28 C 0.84455(16) 0.8555(2) 0.37531(10) 0.0206(3) Uani 1 1 d . . . . .
H28 H 0.864400 0.874656 0.315006 0.025 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 C1 1.204(2) . ?
O2 C2 1.421(2) . ?
O2 C7 1.4519(17) . ?
O3 C3 1.429(2) . ?
O3 C7 1.420(2) . ?
O4 C6 1.4295(17) . ?
O4 C10 1.4449(16) . ?
C1 C2 1.543(2) . ?
C1 C5 1.512(2) . ?
C2 H2 1.0000 . ?
C2 C3 1.519(2) . ?
C3 H3 1.0000 . ?
C3 C4 1.533(2) . ?
C4 H4 1.0000 . ?
C4 C5 1.543(2) . ?
C4 C6 1.5133(19) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.518(2) . ?
C7 C9 1.504(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.5344(19) . ?
C10 C17 1.534(2) . ?
C10 C23 1.539(2) . ?
C11 C12 1.396(2) . ?
C11 C16 1.389(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.384(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.389(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.383(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.390(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.392(2) . ?
C17 C22 1.397(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.396(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.381(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.381(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.385(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.398(2) . ?
C23 C28 1.393(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.392(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.383(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.386(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.390(2) . ?
C28 H28 0.9500 . ?

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
C2 O2 C7 107.32(12) . . ?
C7 O3 C3 108.00(11) . . ?
C6 O4 C10 115.00(10) . . ?
O1 C1 C2 123.95(15) . . ?
O1 C1 C5 126.53(14) . . ?
C5 C1 C2 109.47(13) . . ?
O2 C2 C1 111.89(14) . . ?
O2 C2 H2 111.6 . . ?
O2 C2 C3 106.08(12) . . ?
C1 C2 H2 111.6 . . ?
C3 C2 C1 103.55(11) . . ?
C3 C2 H2 111.6 . . ?
O3 C3 C2 100.15(13) . . ?
O3 C3 H3 112.9 . . ?
O3 C3 C4 109.85(11) . . ?
C2 C3 H3 112.9 . . ?
C2 C3 C4 107.44(11) . . ?
C4 C3 H3 112.9 . . ?
C3 C4 H4 109.2 . . ?
C3 C4 C5 105.26(13) . . ?
C5 C4 H4 109.2 . . ?
C6 C4 C3 112.94(12) . . ?
C6 C4 H4 109.2 . . ?
C6 C4 C5 111.00(12) . . ?
C1 C5 C4 106.35(12) . . ?
C1 C5 H5A 110.5 . . ?
C1 C5 H5B 110.5 . . ?
C4 C5 H5A 110.5 . . ?
C4 C5 H5B 110.5 . . ?
H5A C5 H5B 108.7 . . ?
O4 C6 C4 108.84(11) . . ?
O4 C6 H6A 109.9 . . ?
O4 C6 H6B 109.9 . . ?
C4 C6 H6A 109.9 . . ?
C4 C6 H6B 109.9 . . ?
H6A C6 H6B 108.3 . . ?
O2 C7 C8 108.26(12) . . ?
O2 C7 C9 110.32(13) . . ?
O3 C7 O2 105.57(13) . . ?
O3 C7 C8 111.50(13) . . ?
O3 C7 C9 107.78(12) . . ?
C9 C7 C8 113.16(15) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O4 C10 C11 105.85(11) . . ?
O4 C10 C17 108.27(12) . . ?
O4 C10 C23 110.02(11) . . ?
C11 C10 C23 106.88(12) . . ?
C17 C10 C11 108.81(11) . . ?
C17 C10 C23 116.50(12) . . ?
C12 C11 C10 118.69(13) . . ?
C16 C11 C10 122.45(13) . . ?
C16 C11 C12 118.86(14) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.75(15) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.11(15) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 120.3 . . ?
C15 C14 C13 119.38(15) . . ?
C15 C14 H14 120.3 . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.67(15) . . ?
C16 C15 H15 119.7 . . ?
C11 C16 C15 120.23(14) . . ?
C11 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C18 C17 C10 124.53(14) . . ?
C18 C17 C22 118.01(16) . . ?
C22 C17 C10 117.20(13) . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C19 120.57(16) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.46(17) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 120.2 . . ?
C19 C20 C21 119.52(17) . . ?
C21 C20 H20 120.2 . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.18(17) . . ?
C22 C21 H21 119.9 . . ?
C17 C22 H22 119.4 . . ?
C21 C22 C17 121.24(16) . . ?
C21 C22 H22 119.4 . . ?
C24 C23 C10 122.60(14) . . ?
C28 C23 C10 119.13(12) . . ?
C28 C23 C24 117.98(14) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 C23 120.57(16) . . ?
C25 C24 H24 119.7 . . ?
C24 C25 H25 119.7 . . ?
C26 C25 C24 120.55(15) . . ?
C26 C25 H25 119.7 . . ?
C25 C26 H26 120.2 . . ?
C25 C26 C27 119.60(15) . . ?
C27 C26 H26 120.2 . . ?
C26 C27 H27 120.1 . . ?
C26 C27 C28 119.83(17) . . ?
C28 C27 H27 120.1 . . ?
C23 C28 H28 119.3 . . ?
C27 C28 C23 121.44(14) . . ?
C27 C28 H28 119.3 . . ?

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
O1 C1 C2 O2 46.0(2) . . . . ?
O1 C1 C2 C3 159.86(17) . . . . ?
O1 C1 C5 C4 -176.27(18) . . . . ?
O2 C2 C3 O3 30.90(13) . . . . ?
O2 C2 C3 C4 145.60(12) . . . . ?
O3 C3 C4 C5 80.62(14) . . . . ?
O3 C3 C4 C6 -40.63(17) . . . . ?
O4 C10 C11 C12 175.08(14) . . . . ?
O4 C10 C11 C16 -4.45(19) . . . . ?
O4 C10 C17 C18 104.27(15) . . . . ?
O4 C10 C17 C22 -69.81(15) . . . . ?
O4 C10 C23 C24 -162.12(14) . . . . ?
O4 C10 C23 C28 24.23(18) . . . . ?
C1 C2 C3 O3 -87.05(14) . . . . ?
C1 C2 C3 C4 27.66(17) . . . . ?
C2 O2 C7 O3 -6.92(15) . . . . ?
C2 O2 C7 C8 112.59(15) . . . . ?
C2 O2 C7 C9 -123.09(15) . . . . ?
C2 C1 C5 C4 1.31(17) . . . . ?
C2 C3 C4 C5 -27.43(16) . . . . ?
C2 C3 C4 C6 -148.69(13) . . . . ?
C3 O3 C7 O2 28.14(15) . . . . ?
C3 O3 C7 C8 -89.20(14) . . . . ?
C3 O3 C7 C9 146.04(12) . . . . ?
C3 C4 C5 C1 15.67(16) . . . . ?
C3 C4 C6 O4 -65.43(17) . . . . ?
C5 C1 C2 O2 -131.60(14) . . . . ?
C5 C1 C2 C3 -17.79(18) . . . . ?
C5 C4 C6 O4 176.62(13) . . . . ?
C6 O4 C10 C11 -177.49(12) . . . . ?
C6 O4 C10 C17 -60.95(15) . . . . ?
C6 O4 C10 C23 67.38(16) . . . . ?
C6 C4 C5 C1 138.19(14) . . . . ?
C7 O2 C2 C1 97.08(13) . . . . ?
C7 O2 C2 C3 -15.16(15) . . . . ?
C7 O3 C3 C2 -35.97(13) . . . . ?
C7 O3 C3 C4 -148.83(12) . . . . ?
C10 O4 C6 C4 164.29(12) . . . . ?
C10 C11 C12 C13 179.07(15) . . . . ?
C10 C11 C16 C15 -179.58(15) . . . . ?
C10 C17 C18 C19 -175.78(14) . . . . ?
C10 C17 C22 C21 176.04(13) . . . . ?
C10 C23 C24 C25 -174.72(15) . . . . ?
C10 C23 C28 C27 175.81(14) . . . . ?
C11 C10 C17 C18 -141.14(14) . . . . ?
C11 C10 C17 C22 44.79(17) . . . . ?
C11 C10 C23 C24 83.40(18) . . . . ?
C11 C10 C23 C28 -90.24(15) . . . . ?
C11 C12 C13 C14 0.8(3) . . . . ?
C12 C11 C16 C15 0.9(2) . . . . ?
C12 C13 C14 C15 0.2(3) . . . . ?
C13 C14 C15 C16 -0.7(3) . . . . ?
C14 C15 C16 C11 0.2(3) . . . . ?
C16 C11 C12 C13 -1.4(2) . . . . ?
C17 C10 C11 C12 58.92(18) . . . . ?
C17 C10 C11 C16 -120.61(15) . . . . ?
C17 C10 C23 C24 -38.45(19) . . . . ?
C17 C10 C23 C28 147.90(14) . . . . ?
C17 C18 C19 C20 0.8(2) . . . . ?
C18 C17 C22 C21 1.6(2) . . . . ?
C18 C19 C20 C21 0.4(2) . . . . ?
C19 C20 C21 C22 -0.6(2) . . . . ?
C20 C21 C22 C17 -0.4(2) . . . . ?
C22 C17 C18 C19 -1.8(2) . . . . ?
C23 C10 C11 C12 -67.66(18) . . . . ?
C23 C10 C11 C16 112.81(16) . . . . ?
C23 C10 C17 C18 -20.30(19) . . . . ?
C23 C10 C17 C22 165.62(12) . . . . ?
C23 C24 C25 C26 -0.5(3) . . . . ?
C24 C23 C28 C27 1.9(2) . . . . ?
C24 C25 C26 C27 1.2(3) . . . . ?
C25 C26 C27 C28 -0.4(3) . . . . ?
C26 C27 C28 C23 -1.2(2) . . . . ?
C28 C23 C24 C25 -1.0(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.97(18)
2 0.03(18)

