# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 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_20230426h
_database_code_depnum_ccdc_archive 'CCDC 2292188'
loop_
_audit_author_name
_audit_author_address
'jian fan'
; Anhui academy of scienece and technology
China
;
_audit_update_record             
;
2023-09-01 deposited with the CCDC.	2024-01-30 downloaded from the CCDC.
;
_audit_creation_date             2023-04-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H22 O3'
_chemical_formula_sum            'C27 H22 O3'
_chemical_formula_weight         394.44
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.9241(10)
_cell_length_b                   18.1857(19)
_cell_length_c                   11.7611(13)
_cell_angle_alpha                90
_cell_angle_beta                 115.930(2)
_cell_angle_gamma                90
_cell_volume                     2101.3(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9153
_cell_measurement_temperature    300.00
_cell_measurement_theta_max      24.532
_cell_measurement_theta_min      2.954
_shelx_estimated_absorpt_T_max   0.982
_shelx_estimated_absorpt_T_min   0.978
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7045
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0717 before and 0.0604 after correction.
The Ratio of minimum to maximum transmission is 0.9449.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.23
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0954
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            63696
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.491
_diffrn_reflns_theta_min         3.053
_diffrn_ambient_temperature      300.00
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_target            Mo
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2774
_reflns_number_total             4809
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker D8 Venture diffractrometer'
_computing_data_reduction        'SAINT v8.37A (Bruker, 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 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.160
_refine_diff_density_min         -0.161
_refine_diff_density_rms         0.030
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         4809
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1124
_refine_ls_R_factor_gt           0.0539
_refine_ls_restrained_S_all      1.017
_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)+(0.0389P)²+0.6962P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1039
_refine_ls_wR_factor_ref         0.1286
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C9(H9), C10(H10), C11(H11), C16(H16), C17(H17), C18(H18),
 C19(H19), C23(H23), C24(H24), C25(H25), C26(H26)
2.b Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C20(H20A,H20B,H20C), C27(H27A,H27B,H27C)
;
_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
O1 O 0.67904(12) 0.32809(6) 0.52304(11) 0.0464(3) Uani 1 1 d . . . . .
O2 O 0.63013(15) 0.14335(8) 0.42296(15) 0.0677(4) Uani 1 1 d . . . . .
O3 O 0.4066(2) 0.16972(10) 0.58995(17) 0.0950(6) Uani 1 1 d . . . . .
C1 C 0.61413(18) 0.26210(10) 0.48402(17) 0.0452(4) Uani 1 1 d . . . . .
C2 C 0.50905(19) 0.25770(10) 0.51655(17) 0.0468(4) Uani 1 1 d . . . . .
C3 C 0.50959(19) 0.32389(10) 0.57915(17) 0.0475(4) Uani 1 1 d . . . . .
H3 H 0.449696 0.336502 0.612868 0.057 Uiso 1 1 calc R U . . .
C4 C 0.61358(18) 0.36602(10) 0.58134(16) 0.0431(4) Uani 1 1 d . . . . .
C5 C 0.67082(19) 0.20670(11) 0.42949(18) 0.0493(5) Uani 1 1 d . . . . .
C6 C 0.77257(18) 0.22871(11) 0.38329(17) 0.0485(5) Uani 1 1 d . . . . .
C7 C 0.8788(2) 0.18115(12) 0.39524(19) 0.0579(5) Uani 1 1 d . . . . .
C8 C 0.9629(2) 0.20416(16) 0.3413(3) 0.0790(7) Uani 1 1 d . . . . .
H8 H 1.035315 0.174380 0.349015 0.095 Uiso 1 1 calc R U . . .
C9 C 0.9424(3) 0.26934(18) 0.2770(3) 0.0904(9) Uani 1 1 d . . . . .
H9 H 0.999786 0.282267 0.240588 0.109 Uiso 1 1 calc R U . . .
C10 C 0.8391(3) 0.31560(15) 0.2655(2) 0.0800(7) Uani 1 1 d . . . . .
H10 H 0.825949 0.359901 0.222196 0.096 Uiso 1 1 calc R U . . .
C11 C 0.7549(2) 0.29526(12) 0.31935(19) 0.0612(6) Uani 1 1 d . . . . .
H11 H 0.684775 0.326550 0.312932 0.073 Uiso 1 1 calc R U . . .
C12 C 0.9052(2) 0.10898(14) 0.4629(2) 0.0780(7) Uani 1 1 d . . . . .
H12A H 0.894149 0.114343 0.539042 0.117 Uiso 1 1 calc R U . . .
H12B H 0.996423 0.093273 0.483592 0.117 Uiso 1 1 calc R U . . .
H12C H 0.841947 0.072993 0.409315 0.117 Uiso 1 1 calc R U . . .
C13 C 0.4143(2) 0.19468(11) 0.4978(2) 0.0555(5) Uani 1 1 d . . . . .
C14 C 0.32654(19) 0.16903(11) 0.3672(2) 0.0527(5) Uani 1 1 d . . . . .
C15 C 0.2724(2) 0.09758(13) 0.3421(3) 0.0712(7) Uani 1 1 d . . . . .
C16 C 0.1836(3) 0.08190(19) 0.2165(4) 0.1003(10) Uani 1 1 d . . . . .
H16 H 0.147605 0.034751 0.196183 0.120 Uiso 1 1 calc R U . . .
C17 C 0.1474(3) 0.1332(3) 0.1218(3) 0.1122(12) Uani 1 1 d . . . . .
H17 H 0.085665 0.121009 0.039831 0.135 Uiso 1 1 calc R U . . .
C18 C 0.2020(3) 0.2023(2) 0.1480(3) 0.0919(9) Uani 1 1 d . . . . .
H18 H 0.178179 0.237251 0.084138 0.110 Uiso 1 1 calc R U . . .
C19 C 0.2921(2) 0.21931(14) 0.2693(2) 0.0660(6) Uani 1 1 d . . . . .
H19 H 0.331414 0.265833 0.286593 0.079 Uiso 1 1 calc R U . . .
C20 C 0.3083(3) 0.03923(14) 0.4421(3) 0.1137(11) Uani 1 1 d . . . . .
H20A H 0.402843 0.043234 0.500044 0.171 Uiso 1 1 calc R U . . .
H20B H 0.291020 -0.008420 0.403026 0.171 Uiso 1 1 calc R U . . .
H20C H 0.253823 0.045598 0.487040 0.171 Uiso 1 1 calc R U . . .
C21 C 0.67146(18) 0.43870(10) 0.62947(17) 0.0448(4) Uani 1 1 d . . . . .
C22 C 0.6055(2) 0.49024(10) 0.67202(18) 0.0506(5) Uani 1 1 d . . . . .
C23 C 0.6694(2) 0.55830(11) 0.7137(2) 0.0653(6) Uani 1 1 d . . . . .
H23 H 0.627288 0.593393 0.742128 0.078 Uiso 1 1 calc R U . . .
C24 C 0.7911(2) 0.57483(13) 0.7139(2) 0.0766(7) Uani 1 1 d . . . . .
H24 H 0.830289 0.620747 0.741780 0.092 Uiso 1 1 calc R U . . .
C25 C 0.8561(2) 0.52432(12) 0.6735(2) 0.0732(7) Uani 1 1 d . . . . .
H25 H 0.939634 0.535543 0.674448 0.088 Uiso 1 1 calc R U . . .
C26 C 0.7971(2) 0.45688(11) 0.6314(2) 0.0581(5) Uani 1 1 d . . . . .
H26 H 0.841284 0.422618 0.603702 0.070 Uiso 1 1 calc R U . . .
C27 C 0.4730(2) 0.47616(12) 0.6757(2) 0.0654(6) Uani 1 1 d . . . . .
H27A H 0.407543 0.459667 0.594130 0.098 Uiso 1 1 calc R U . . .
H27B H 0.441192 0.520694 0.697644 0.098 Uiso 1 1 calc R U . . .
H27C H 0.484816 0.439041 0.737691 0.098 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 1.367(2) . ?
O1 C4 1.373(2) . ?
O2 C5 1.225(2) . ?
O3 C13 1.212(2) . ?
C1 C2 1.362(2) . ?
C1 C5 1.469(3) . ?
C2 C3 1.410(2) . ?
C2 C13 1.494(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.361(2) . ?
C4 C21 1.468(2) . ?
C5 C6 1.490(3) . ?
C6 C7 1.404(3) . ?
C6 C11 1.393(3) . ?
C7 C8 1.390(3) . ?
C7 C12 1.496(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.371(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.367(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.377(3) . ?
C11 H11 0.9300 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.486(3) . ?
C14 C15 1.404(3) . ?
C14 C19 1.388(3) . ?
C15 C16 1.397(4) . ?
C15 C20 1.503(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.372(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.366(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.369(3) . ?
C19 H19 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.401(3) . ?
C21 C26 1.402(3) . ?
C22 C23 1.400(3) . ?
C22 C27 1.489(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.363(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.367(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.373(3) . ?
C26 H26 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?

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
C1 O1 C4 107.55(13) . . ?
O1 C1 C5 119.53(15) . . ?
C2 C1 O1 109.54(15) . . ?
C2 C1 C5 130.58(17) . . ?
C1 C2 C3 106.55(16) . . ?
C1 C2 C13 128.16(17) . . ?
C3 C2 C13 125.21(17) . . ?
C2 C3 H3 126.2 . . ?
C4 C3 C2 107.66(16) . . ?
C4 C3 H3 126.2 . . ?
O1 C4 C21 114.48(15) . . ?
C3 C4 O1 108.68(15) . . ?
C3 C4 C21 136.84(17) . . ?
O2 C5 C1 117.50(17) . . ?
O2 C5 C6 122.54(17) . . ?
C1 C5 C6 119.95(16) . . ?
C7 C6 C5 120.92(18) . . ?
C11 C6 C5 118.73(18) . . ?
C11 C6 C7 120.18(19) . . ?
C6 C7 C12 123.52(19) . . ?
C8 C7 C6 116.8(2) . . ?
C8 C7 C12 119.7(2) . . ?
C7 C8 H8 118.9 . . ?
C9 C8 C7 122.1(2) . . ?
C9 C8 H8 118.9 . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 121.0(2) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 H10 120.7 . . ?
C9 C10 C11 118.6(3) . . ?
C11 C10 H10 120.7 . . ?
C6 C11 H11 119.4 . . ?
C10 C11 C6 121.3(2) . . ?
C10 C11 H11 119.4 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O3 C13 C2 118.0(2) . . ?
O3 C13 C14 122.76(19) . . ?
C14 C13 C2 119.07(18) . . ?
C15 C14 C13 122.0(2) . . ?
C19 C14 C13 117.97(19) . . ?
C19 C14 C15 119.9(2) . . ?
C14 C15 C20 123.1(2) . . ?
C16 C15 C14 116.4(3) . . ?
C16 C15 C20 120.4(3) . . ?
C15 C16 H16 118.7 . . ?
C17 C16 C15 122.7(3) . . ?
C17 C16 H16 118.7 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0(3) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.4 . . ?
C17 C18 C19 119.1(3) . . ?
C19 C18 H18 120.4 . . ?
C14 C19 H19 119.1 . . ?
C18 C19 C14 121.8(2) . . ?
C18 C19 H19 119.1 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C4 122.54(17) . . ?
C22 C21 C26 119.29(17) . . ?
C26 C21 C4 118.16(17) . . ?
C21 C22 C27 123.62(18) . . ?
C23 C22 C21 117.42(19) . . ?
C23 C22 C27 118.95(19) . . ?
C22 C23 H23 118.9 . . ?
C24 C23 C22 122.2(2) . . ?
C24 C23 H23 118.9 . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C25 120.4(2) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 120.3 . . ?
C24 C25 C26 119.5(2) . . ?
C26 C25 H25 120.3 . . ?
C21 C26 H26 119.4 . . ?
C25 C26 C21 121.2(2) . . ?
C25 C26 H26 119.4 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 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 C1 C2 C3 -0.3(2) . . . . ?
O1 C1 C2 C13 -177.26(18) . . . . ?
O1 C1 C5 O2 163.41(17) . . . . ?
O1 C1 C5 C6 -17.3(3) . . . . ?
O1 C4 C21 C22 168.84(16) . . . . ?
O1 C4 C21 C26 -10.6(2) . . . . ?
O2 C5 C6 C7 -35.6(3) . . . . ?
O2 C5 C6 C11 139.7(2) . . . . ?
O3 C13 C14 C15 -27.5(3) . . . . ?
O3 C13 C14 C19 148.9(2) . . . . ?
C1 O1 C4 C3 0.31(19) . . . . ?
C1 O1 C4 C21 179.86(14) . . . . ?
C1 C2 C3 C4 0.5(2) . . . . ?
C1 C2 C13 O3 123.2(2) . . . . ?
C1 C2 C13 C14 -61.3(3) . . . . ?
C1 C5 C6 C7 145.15(18) . . . . ?
C1 C5 C6 C11 -39.6(3) . . . . ?
C2 C1 C5 O2 -9.0(3) . . . . ?
C2 C1 C5 C6 170.24(19) . . . . ?
C2 C3 C4 O1 -0.5(2) . . . . ?
C2 C3 C4 C21 -179.9(2) . . . . ?
C2 C13 C14 C15 157.30(18) . . . . ?
C2 C13 C14 C19 -26.3(3) . . . . ?
C3 C2 C13 O3 -53.2(3) . . . . ?
C3 C2 C13 C14 122.3(2) . . . . ?
C3 C4 C21 C22 -11.8(3) . . . . ?
C3 C4 C21 C26 168.8(2) . . . . ?
C4 O1 C1 C2 0.0(2) . . . . ?
C4 O1 C1 C5 -173.91(16) . . . . ?
C4 C21 C22 C23 -178.85(18) . . . . ?
C4 C21 C22 C27 1.5(3) . . . . ?
C4 C21 C26 C25 179.0(2) . . . . ?
C5 C1 C2 C3 172.71(19) . . . . ?
C5 C1 C2 C13 -4.2(3) . . . . ?
C5 C6 C7 C8 175.45(18) . . . . ?
C5 C6 C7 C12 -5.1(3) . . . . ?
C5 C6 C11 C10 -174.57(19) . . . . ?
C6 C7 C8 C9 -1.3(3) . . . . ?
C7 C6 C11 C10 0.8(3) . . . . ?
C7 C8 C9 C10 1.4(4) . . . . ?
C8 C9 C10 C11 -0.4(4) . . . . ?
C9 C10 C11 C6 -0.7(3) . . . . ?
C11 C6 C7 C8 0.2(3) . . . . ?
C11 C6 C7 C12 179.70(19) . . . . ?
C12 C7 C8 C9 179.2(2) . . . . ?
C13 C2 C3 C4 177.56(18) . . . . ?
C13 C14 C15 C16 175.6(2) . . . . ?
C13 C14 C15 C20 -5.8(3) . . . . ?
C13 C14 C19 C18 -174.0(2) . . . . ?
C14 C15 C16 C17 -1.5(4) . . . . ?
C15 C14 C19 C18 2.5(3) . . . . ?
C15 C16 C17 C18 2.1(5) . . . . ?
C16 C17 C18 C19 -0.3(4) . . . . ?
C17 C18 C19 C14 -2.0(4) . . . . ?
C19 C14 C15 C16 -0.7(3) . . . . ?
C19 C14 C15 C20 177.9(2) . . . . ?
C20 C15 C16 C17 179.8(3) . . . . ?
C21 C22 C23 C24 -0.2(3) . . . . ?
C22 C21 C26 C25 -0.4(3) . . . . ?
C22 C23 C24 C25 -0.4(4) . . . . ?
C23 C24 C25 C26 0.6(4) . . . . ?
C24 C25 C26 C21 -0.2(4) . . . . ?
C26 C21 C22 C23 0.6(3) . . . . ?
C26 C21 C22 C27 -179.08(19) . . . . ?
C27 C22 C23 C24 179.5(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
