# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# 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. 
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#######################################################################

data_ruskov2
_database_code_depnum_ccdc_archive 'CCDC 2415251'
loop_
_audit_author_name
_audit_author_address
'Alexander Korlyukov'
;INEOS RAS
Russia
;
_audit_update_record             
;
2025-01-07 deposited with the CCDC.	2025-05-07 downloaded from the CCDC.
;
_audit_creation_date             2024-09-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.11.24 svn.r209d9fb for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
loop_
_audit_author_email
alex@xrlab.ineos.ac.ru
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H7 F O3'
_chemical_formula_sum            'C10 H7 F O3'
_chemical_formula_weight         194.16
_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 0.0033 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'
F F 0.0171 0.0103 '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      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_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   6.0058(9)
_cell_length_b                   14.041(2)
_cell_length_c                   19.541(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1647.8(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    1948
_cell_measurement_temperature    120
_cell_measurement_theta_max      19.795
_cell_measurement_theta_min      2.901
_shelx_estimated_absorpt_T_max   0.973
_shelx_estimated_absorpt_T_min   0.958
_exptl_absorpt_coefficient_mu    0.130
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1581 before and 0.0680 after correction.
The Ratio of minimum to maximum transmission is 0.7858.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             800
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0923
_diffrn_reflns_av_unetI/netI     0.1291
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            20899
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.530
_diffrn_reflns_theta_min         1.786
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.744
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                3234
_reflns_number_total             5037
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.264
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details 
;
 Flack x determined using 1003 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -1.0(9)
_refine_ls_extinction_coef       0.0099(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         5037
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1013
_refine_ls_R_factor_gt           0.0543
_refine_ls_restrained_S_all      0.976
_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)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0999
_refine_ls_wR_factor_ref         0.1124
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1A), C1A(H1AB)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C2A(H2AA,H2AB)
2.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C7(H7), C8(H8), C5A(H5A), C7A(H7A), C8A(H8A)
2.d Idealised tetrahedral OH refined as rotating group:
 O1(H1), O1A(H1AA)
;
_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
F1 F 0.4573(3) 0.18724(13) 0.86194(8) 0.0337(5) Uani 1 1 d . . . . .
O1 O -0.0868(3) 0.30024(14) 0.57715(9) 0.0202(5) Uani 1 1 d . . . . .
H1 H -0.131018 0.270139 0.542580 0.030 Uiso 1 1 calc R U . . .
O2 O 0.2239(4) 0.31716(14) 0.51472(9) 0.0212(5) Uani 1 1 d . . . . .
O3 O 0.7366(4) 0.46319(14) 0.69129(10) 0.0210(5) Uani 1 1 d . . . . .
C1 C 0.2035(5) 0.3886(2) 0.62703(13) 0.0138(6) Uani 1 1 d . . . . .
H1A H 0.087847 0.436793 0.639549 0.017 Uiso 1 1 calc R U . . .
C2 C 0.4244(5) 0.4400(2) 0.61488(14) 0.0172(6) Uani 1 1 d . . . . .
H2A H 0.499346 0.414617 0.573608 0.021 Uiso 1 1 calc R U . . .
H2B H 0.399500 0.509149 0.608599 0.021 Uiso 1 1 calc R U . . .
C3 C 0.5634(5) 0.4218(2) 0.67771(14) 0.0154(6) Uani 1 1 d . . . . .
C4 C 0.4534(5) 0.34724(19) 0.71798(14) 0.0164(6) Uani 1 1 d . . . . .
C5 C 0.5296(5) 0.3018(2) 0.77735(14) 0.0193(7) Uani 1 1 d . . . . .
H5 H 0.668732 0.317127 0.797652 0.023 Uiso 1 1 calc R U . . .
C6 C 0.3904(6) 0.2334(2) 0.80458(14) 0.0220(7) Uani 1 1 d . . . . .
C7 C 0.1860(5) 0.2093(2) 0.77683(14) 0.0200(7) Uani 1 1 d . . . . .
H7 H 0.097002 0.161321 0.797463 0.024 Uiso 1 1 calc R U . . .
C8 C 0.1129(5) 0.2561(2) 0.71856(14) 0.0180(7) Uani 1 1 d . . . . .
H8 H -0.027546 0.241080 0.698944 0.022 Uiso 1 1 calc R U . . .
C9 C 0.2488(5) 0.32577(19) 0.68909(13) 0.0149(6) Uani 1 1 d . . . . .
C10 C 0.1199(5) 0.33106(19) 0.56653(14) 0.0155(6) Uani 1 1 d . . . . .
F1A F 0.0515(3) 0.69213(12) 0.58539(8) 0.0327(5) Uani 1 1 d . . . . .
O1A O 0.5442(4) 0.52064(16) 0.30991(10) 0.0253(5) Uani 1 1 d . . . . .
H1AA H 0.604515 0.527577 0.271447 0.038 Uiso 1 1 calc R U . . .
O2A O 0.2737(4) 0.45282(14) 0.24813(10) 0.0234(5) Uani 1 1 d . . . . .
O3A O -0.2791(4) 0.39640(15) 0.44622(10) 0.0274(5) Uani 1 1 d . . . . .
C1A C 0.2595(5) 0.44289(19) 0.37110(14) 0.0161(6) Uani 1 1 d . . . . .
H1AB H 0.366408 0.396467 0.391767 0.019 Uiso 1 1 calc R U . . .
C2A C 0.0333(5) 0.3934(2) 0.36626(14) 0.0215(7) Uani 1 1 d . . . . .
H2AA H -0.040788 0.409462 0.322498 0.026 Uiso 1 1 calc R U . . .
H2AB H 0.051573 0.323425 0.368830 0.026 Uiso 1 1 calc R U . . .
C3A C -0.1022(5) 0.4289(2) 0.42576(15) 0.0204(7) Uani 1 1 d . . . . .
C4A C 0.0187(5) 0.5107(2) 0.45606(14) 0.0187(7) Uani 1 1 d . . . . .
C5A C -0.0462(6) 0.5666(2) 0.51145(15) 0.0236(7) Uani 1 1 d . . . . .
H5A H -0.184709 0.557710 0.534033 0.028 Uiso 1 1 calc R U . . .
C6A C 0.1017(6) 0.6351(2) 0.53122(14) 0.0236(7) Uani 1 1 d . . . . .
C7A C 0.3048(6) 0.6508(2) 0.49899(14) 0.0231(8) Uani 1 1 d . . . . .
H7A H 0.400347 0.700404 0.514221 0.028 Uiso 1 1 calc R U . . .
C8A C 0.3666(5) 0.5934(2) 0.44435(14) 0.0196(7) Uani 1 1 d . . . . .
H8A H 0.505042 0.602893 0.421813 0.024 Uiso 1 1 calc R U . . .
C9A C 0.2221(5) 0.5219(2) 0.42325(14) 0.0185(6) Uani 1 1 d . . . . .
C10A C 0.3531(5) 0.4727(2) 0.30265(15) 0.0177(7) Uani 1 1 d . . . . .


_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
F1 C6 1.356(3) . ?
O1 H1 0.8400 . ?
O1 C10 1.331(3) . ?
O2 C10 1.205(3) . ?
O3 C3 1.220(3) . ?
C1 H1A 1.0000 . ?
C1 C2 1.529(4) . ?
C1 C9 1.524(4) . ?
C1 C10 1.517(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.507(4) . ?
C3 C4 1.467(4) . ?
C4 C5 1.401(4) . ?
C4 C9 1.386(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.379(4) . ?
C6 C7 1.384(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.386(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.398(4) . ?
F1A C6A 1.361(3) . ?
O1A H1AA 0.8400 . ?
O1A C10A 1.338(4) . ?
O2A C10A 1.200(3) . ?
O3A C3A 1.223(3) . ?
C1A H1AB 1.0000 . ?
C1A C2A 1.529(4) . ?
C1A C9A 1.523(4) . ?
C1A C10A 1.510(4) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C2A C3A 1.504(4) . ?
C3A C4A 1.483(4) . ?
C4A C5A 1.393(4) . ?
C4A C9A 1.388(4) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.365(5) . ?
C6A C7A 1.390(4) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.388(4) . ?
C8A H8A 0.9500 . ?
C8A C9A 1.391(4) . ?

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
C10 O1 H1 109.5 . . ?
C2 C1 H1A 108.7 . . ?
C9 C1 H1A 108.7 . . ?
C9 C1 C2 104.0(2) . . ?
C10 C1 H1A 108.7 . . ?
C10 C1 C2 114.7(2) . . ?
C10 C1 C9 111.8(2) . . ?
C1 C2 H2A 110.5 . . ?
C1 C2 H2B 110.5 . . ?
H2A C2 H2B 108.7 . . ?
C3 C2 C1 105.9(2) . . ?
C3 C2 H2A 110.5 . . ?
C3 C2 H2B 110.5 . . ?
O3 C3 C2 124.7(3) . . ?
O3 C3 C4 127.4(3) . . ?
C4 C3 C2 108.0(2) . . ?
C5 C4 C3 128.5(3) . . ?
C9 C4 C3 109.6(3) . . ?
C9 C4 C5 121.9(3) . . ?
C4 C5 H5 122.0 . . ?
C6 C5 C4 116.0(3) . . ?
C6 C5 H5 122.0 . . ?
F1 C6 C5 118.2(3) . . ?
F1 C6 C7 118.0(3) . . ?
C5 C6 C7 123.8(3) . . ?
C6 C7 H7 120.4 . . ?
C6 C7 C8 119.1(3) . . ?
C8 C7 H7 120.4 . . ?
C7 C8 H8 120.5 . . ?
C7 C8 C9 119.0(3) . . ?
C9 C8 H8 120.5 . . ?
C4 C9 C1 110.9(2) . . ?
C4 C9 C8 120.2(3) . . ?
C8 C9 C1 128.9(3) . . ?
O1 C10 C1 111.1(2) . . ?
O2 C10 O1 124.2(3) . . ?
O2 C10 C1 124.7(3) . . ?
C10A O1A H1AA 109.5 . . ?
C2A C1A H1AB 107.4 . . ?
C9A C1A H1AB 107.4 . . ?
C9A C1A C2A 104.0(2) . . ?
C10A C1A H1AB 107.4 . . ?
C10A C1A C2A 113.7(2) . . ?
C10A C1A C9A 116.5(2) . . ?
C1A C2A H2AA 110.4 . . ?
C1A C2A H2AB 110.4 . . ?
H2AA C2A H2AB 108.6 . . ?
C3A C2A C1A 106.4(2) . . ?
C3A C2A H2AA 110.4 . . ?
C3A C2A H2AB 110.4 . . ?
O3A C3A C2A 126.8(3) . . ?
O3A C3A C4A 125.7(3) . . ?
C4A C3A C2A 107.5(3) . . ?
C5A C4A C3A 127.6(3) . . ?
C9A C4A C3A 109.5(3) . . ?
C9A C4A C5A 122.8(3) . . ?
C4A C5A H5A 122.1 . . ?
C6A C5A C4A 115.8(3) . . ?
C6A C5A H5A 122.1 . . ?
F1A C6A C5A 119.4(3) . . ?
F1A C6A C7A 116.9(3) . . ?
C5A C6A C7A 123.7(3) . . ?
C6A C7A H7A 120.3 . . ?
C8A C7A C6A 119.4(3) . . ?
C8A C7A H7A 120.3 . . ?
C7A C8A H8A 120.6 . . ?
C7A C8A C9A 118.7(3) . . ?
C9A C8A H8A 120.6 . . ?
C4A C9A C1A 110.9(3) . . ?
C4A C9A C8A 119.6(3) . . ?
C8A C9A C1A 129.2(3) . . ?
O1A C10A C1A 111.4(2) . . ?
O2A C10A O1A 123.5(3) . . ?
O2A C10A C1A 125.1(3) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1 O2 0.84 1.88 2.690(3) 163.0 4_456 yes

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
F1 C6 C7 C8 179.4(2) . . . . ?
O3 C3 C4 C5 -5.6(5) . . . . ?
O3 C3 C4 C9 173.6(3) . . . . ?
C1 C2 C3 O3 -168.2(3) . . . . ?
C1 C2 C3 C4 11.7(3) . . . . ?
C2 C1 C9 C4 9.0(3) . . . . ?
C2 C1 C9 C8 -172.9(3) . . . . ?
C2 C1 C10 O1 -170.8(2) . . . . ?
C2 C1 C10 O2 7.3(4) . . . . ?
C2 C3 C4 C5 174.5(3) . . . . ?
C2 C3 C4 C9 -6.3(3) . . . . ?
C3 C4 C5 C6 -179.8(3) . . . . ?
C3 C4 C9 C1 -1.9(3) . . . . ?
C3 C4 C9 C8 179.8(2) . . . . ?
C4 C5 C6 F1 179.8(2) . . . . ?
C4 C5 C6 C7 -0.4(4) . . . . ?
C5 C4 C9 C1 177.4(2) . . . . ?
C5 C4 C9 C8 -0.9(4) . . . . ?
C5 C6 C7 C8 -0.5(4) . . . . ?
C6 C7 C8 C9 0.6(4) . . . . ?
C7 C8 C9 C1 -177.9(3) . . . . ?
C7 C8 C9 C4 0.0(4) . . . . ?
C9 C1 C2 C3 -12.3(3) . . . . ?
C9 C1 C10 O1 71.2(3) . . . . ?
C9 C1 C10 O2 -110.8(3) . . . . ?
C9 C4 C5 C6 1.0(4) . . . . ?
C10 C1 C2 C3 -134.6(3) . . . . ?
C10 C1 C9 C4 133.2(3) . . . . ?
C10 C1 C9 C8 -48.6(4) . . . . ?
F1A C6A C7A C8A 178.7(3) . . . . ?
O3A C3A C4A C5A -1.6(5) . . . . ?
O3A C3A C4A C9A 174.8(3) . . . . ?
C1A C2A C3A O3A -168.2(3) . . . . ?
C1A C2A C3A C4A 11.4(3) . . . . ?
C2A C1A C9A C4A 10.8(3) . . . . ?
C2A C1A C9A C8A -175.2(3) . . . . ?
C2A C1A C10A O1A 176.2(2) . . . . ?
C2A C1A C10A O2A -6.9(4) . . . . ?
C2A C3A C4A C5A 178.9(3) . . . . ?
C2A C3A C4A C9A -4.8(3) . . . . ?
C3A C4A C5A C6A 176.9(3) . . . . ?
C3A C4A C9A C1A -4.0(3) . . . . ?
C3A C4A C9A C8A -178.6(2) . . . . ?
C4A C5A C6A F1A -179.4(2) . . . . ?
C4A C5A C6A C7A 0.7(5) . . . . ?
C5A C4A C9A C1A 172.6(3) . . . . ?
C5A C4A C9A C8A -2.1(4) . . . . ?
C5A C6A C7A C8A -1.4(5) . . . . ?
C6A C7A C8A C9A 0.3(4) . . . . ?
C7A C8A C9A C1A -172.2(3) . . . . ?
C7A C8A C9A C4A 1.3(4) . . . . ?
C9A C1A C2A C3A -13.2(3) . . . . ?
C9A C1A C10A O1A 55.4(3) . . . . ?
C9A C1A C10A O2A -127.7(3) . . . . ?
C9A C4A C5A C6A 1.1(4) . . . . ?
C10A C1A C2A C3A -140.8(2) . . . . ?
C10A C1A C9A C4A 136.7(3) . . . . ?
C10A C1A C9A C8A -49.3(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
