# 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_lk-1214-1
_database_code_depnum_ccdc_archive 'CCDC 2516622'
loop_
_audit_author_name
_audit_author_address
'Kai Li'
;University of Science and Technology of China
China
;
_audit_update_record             
;
2025-12-17 deposited with the CCDC.	2026-01-15 downloaded from the CCDC.
;
_audit_creation_date             2025-12-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        (Z)-2-(4-bromophenyl)-3-phenylacrylonitrile
_chemical_formula_moiety         'C15 H10 Br N'
_chemical_formula_sum            'C15 H10 Br N'
_chemical_formula_weight         284.15
_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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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                   6.8584(5)
_cell_length_b                   13.9916(9)
_cell_length_c                   14.6230(12)
_cell_angle_alpha                116.987(4)
_cell_angle_beta                 92.240(5)
_cell_angle_gamma                101.866(4)
_cell_volume                     1209.52(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7021
_cell_measurement_temperature    170.00
_cell_measurement_theta_max      68.327
_cell_measurement_theta_min      3.650
_shelx_estimated_absorpt_T_max   0.667
_shelx_estimated_absorpt_T_min   0.620
_exptl_absorpt_coefficient_mu    4.408
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.4770
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1559 before and 0.0814 after correction.
The Ratio of minimum to maximum transmission is 0.6334.
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    1.560
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0659
_diffrn_reflns_av_unetI/netI     0.0743
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14636
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.762
_diffrn_reflns_theta_min         3.431
_diffrn_ambient_temperature      170.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_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                3108
_reflns_number_total             4341
_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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.250
_refine_diff_density_min         -0.886
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4341
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0931
_refine_ls_R_factor_gt           0.0691
_refine_ls_restrained_S_all      1.065
_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)+(0.0724P)²+5.6525P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1914
_refine_ls_wR_factor_ref         0.2052
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C5(H5), C24(H24), C11(H11), C20(H20), C2(H2), C12(H12), C3(H3),
 C26(H26), C6(H6), C15(H15), C18(H18), C13(H13), C17(H17), C30(H30), C21(H21),
 C27(H27), C14(H14), C28(H28), C29(H29)
;
_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
Br1 Br 1.14698(13) 0.93161(6) 0.88451(7) 0.0602(3) Uani 1 1 d . . . . .
Br2 Br 0.19606(13) -0.04577(6) 0.62852(7) 0.0601(3) Uani 1 1 d . . . . .
N1 N 0.3583(9) 0.4551(5) 0.8680(5) 0.0518(15) Uani 1 1 d . . . . .
C7 C 0.7436(9) 0.4912(5) 0.8773(5) 0.0346(13) Uani 1 1 d . . . . .
C4 C 0.8415(9) 0.5972(5) 0.8794(5) 0.0368(13) Uani 1 1 d . . . . .
C9 C 0.8475(9) 0.4192(5) 0.8785(5) 0.0372(14) Uani 1 1 d . . . . .
H9 H 0.989285 0.442274 0.882439 0.045 Uiso 1 1 calc R U . . .
C8 C 0.5286(9) 0.4689(5) 0.8729(5) 0.0387(14) Uani 1 1 d . . . . .
C10 C 0.7749(10) 0.3103(5) 0.8748(5) 0.0398(14) Uani 1 1 d . . . . .
C5 C 0.7327(10) 0.6752(5) 0.8916(5) 0.0389(14) Uani 1 1 d . . . . .
H5 H 0.594172 0.659459 0.898520 0.047 Uiso 1 1 calc R U . . .
C24 C 0.4891(9) 0.4631(5) 0.6253(5) 0.0382(14) Uani 1 1 d . . . . .
H24 H 0.350032 0.443552 0.629790 0.046 Uiso 1 1 calc R U . . .
C11 C 0.5838(10) 0.2694(5) 0.8923(5) 0.0445(15) Uani 1 1 d . . . . .
H11 H 0.488222 0.312912 0.908475 0.053 Uiso 1 1 calc R U . . .
C20 C 0.5998(11) 0.2087(5) 0.6165(5) 0.0429(15) Uani 1 1 d . . . . .
H20 H 0.740830 0.227871 0.616154 0.051 Uiso 1 1 calc R U . . .
C19 C 0.4886(9) 0.2791(5) 0.6130(5) 0.0390(14) Uani 1 1 d . . . . .
C2 C 1.1353(10) 0.7225(5) 0.8720(5) 0.0420(15) Uani 1 1 d . . . . .
H2 H 1.273724 0.739029 0.865318 0.050 Uiso 1 1 calc R U . . .
C22 C 0.5858(9) 0.3851(5) 0.6139(5) 0.0385(14) Uani 1 1 d . . . . .
C12 C 0.5353(10) 0.1665(6) 0.8859(6) 0.0479(16) Uani 1 1 d . . . . .
H12 H 0.405235 0.140174 0.898271 0.057 Uiso 1 1 calc R U . . .
C3 C 1.0446(10) 0.6222(5) 0.8688(5) 0.0450(16) Uani 1 1 d . . . . .
H3 H 1.121742 0.570159 0.859358 0.054 Uiso 1 1 calc R U . . .
C26 C 0.7473(10) 0.6153(5) 0.6158(5) 0.0438(15) Uani 1 1 d . . . . .
H26 H 0.843300 0.572026 0.598492 0.053 Uiso 1 1 calc R U . . .
C16 C 0.3156(11) 0.0840(5) 0.6198(5) 0.0436(15) Uani 1 1 d . . . . .
C25 C 0.5576(9) 0.5724(5) 0.6321(5) 0.0398(14) Uani 1 1 d . . . . .
C6 C 0.8212(11) 0.7754(6) 0.8940(5) 0.0467(16) Uani 1 1 d . . . . .
H6 H 0.744396 0.827221 0.901735 0.056 Uiso 1 1 calc R U . . .
N2 N 0.9637(9) 0.4083(6) 0.5977(6) 0.0659(19) Uani 1 1 d . . . . .
C1 C 1.0224(10) 0.7978(5) 0.8850(5) 0.0430(15) Uani 1 1 d . . . . .
C15 C 0.9117(10) 0.2443(6) 0.8532(6) 0.0473(16) Uani 1 1 d . . . . .
H15 H 1.043644 0.271869 0.843646 0.057 Uiso 1 1 calc R U . . .
C18 C 0.2814(11) 0.2459(6) 0.6098(6) 0.0526(18) Uani 1 1 d . . . . .
H18 H 0.197891 0.290485 0.605342 0.063 Uiso 1 1 calc R U . . .
C13 C 0.6681(12) 0.0991(6) 0.8622(6) 0.0523(18) Uani 1 1 d . . . . .
H13 H 0.630193 0.027582 0.857339 0.063 Uiso 1 1 calc R U . . .
C23 C 0.7965(11) 0.3994(5) 0.6040(6) 0.0490(17) Uani 1 1 d . . . . .
C17 C 0.1947(11) 0.1486(6) 0.6130(6) 0.0502(17) Uani 1 1 d . . . . .
H17 H 0.053107 0.126886 0.610481 0.060 Uiso 1 1 calc R U . . .
C30 C 0.4187(11) 0.6379(6) 0.6556(5) 0.0473(16) Uani 1 1 d . . . . .
H30 H 0.286805 0.609099 0.664244 0.057 Uiso 1 1 calc R U . . .
C21 C 0.5185(11) 0.1123(6) 0.6204(6) 0.0499(17) Uani 1 1 d . . . . .
H21 H 0.601304 0.066847 0.623526 0.060 Uiso 1 1 calc R U . . .
C27 C 0.7971(12) 0.7205(6) 0.6244(6) 0.0520(18) Uani 1 1 d . . . . .
H27 H 0.926545 0.748519 0.612515 0.062 Uiso 1 1 calc R U . . .
C14 C 0.8602(11) 0.1400(6) 0.8455(6) 0.0519(18) Uani 1 1 d . . . . .
H14 H 0.954875 0.095899 0.828881 0.062 Uiso 1 1 calc R U . . .
C28 C 0.6579(12) 0.7861(6) 0.6506(6) 0.0546(18) Uani 1 1 d . . . . .
H28 H 0.692409 0.858564 0.657337 0.066 Uiso 1 1 calc R U . . .
C29 C 0.4700(12) 0.7434(6) 0.6663(6) 0.0566(19) Uani 1 1 d . . . . .
H29 H 0.374811 0.787167 0.684787 0.068 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
Br1 C1 1.895(7) . ?
Br2 C16 1.896(6) . ?
N1 C8 1.137(8) . ?
C7 C4 1.483(9) . ?
C7 C9 1.355(8) . ?
C7 C8 1.436(8) . ?
C4 C5 1.396(8) . ?
C4 C3 1.398(9) . ?
C9 H9 0.9500 . ?
C9 C10 1.477(9) . ?
C10 C11 1.400(10) . ?
C10 C15 1.396(9) . ?
C5 H5 0.9500 . ?
C5 C6 1.393(9) . ?
C24 H24 0.9500 . ?
C24 C22 1.341(9) . ?
C24 C25 1.460(9) . ?
C11 H11 0.9500 . ?
C11 C12 1.367(10) . ?
C20 H20 0.9500 . ?
C20 C19 1.381(9) . ?
C20 C21 1.377(9) . ?
C19 C22 1.490(9) . ?
C19 C18 1.393(10) . ?
C2 H2 0.9500 . ?
C2 C3 1.391(9) . ?
C2 C1 1.382(9) . ?
C22 C23 1.439(9) . ?
C12 H12 0.9500 . ?
C12 C13 1.385(10) . ?
C3 H3 0.9500 . ?
C26 H26 0.9500 . ?
C26 C25 1.394(9) . ?
C26 C27 1.386(10) . ?
C16 C17 1.378(9) . ?
C16 C21 1.365(10) . ?
C25 C30 1.402(9) . ?
C6 H6 0.9500 . ?
C6 C1 1.376(10) . ?
N2 C23 1.140(9) . ?
C15 H15 0.9500 . ?
C15 C14 1.379(10) . ?
C18 H18 0.9500 . ?
C18 C17 1.391(10) . ?
C13 H13 0.9500 . ?
C13 C14 1.401(11) . ?
C17 H17 0.9500 . ?
C30 H30 0.9500 . ?
C30 C29 1.377(10) . ?
C21 H21 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.403(11) . ?
C14 H14 0.9500 . ?
C28 H28 0.9500 . ?
C28 C29 1.379(11) . ?
C29 H29 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
C9 C7 C4 123.0(6) . . ?
C9 C7 C8 121.7(6) . . ?
C8 C7 C4 115.3(5) . . ?
C5 C4 C7 120.8(6) . . ?
C5 C4 C3 117.8(6) . . ?
C3 C4 C7 121.4(5) . . ?
C7 C9 H9 115.0 . . ?
C7 C9 C10 130.1(6) . . ?
C10 C9 H9 115.0 . . ?
N1 C8 C7 176.7(7) . . ?
C11 C10 C9 125.7(5) . . ?
C15 C10 C9 116.2(6) . . ?
C15 C10 C11 118.1(6) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 C4 121.9(6) . . ?
C6 C5 H5 119.0 . . ?
C22 C24 H24 114.0 . . ?
C22 C24 C25 132.0(6) . . ?
C25 C24 H24 114.0 . . ?
C10 C11 H11 120.1 . . ?
C12 C11 C10 119.7(6) . . ?
C12 C11 H11 120.1 . . ?
C19 C20 H20 118.0 . . ?
C21 C20 H20 118.0 . . ?
C21 C20 C19 123.9(7) . . ?
C20 C19 C22 121.7(6) . . ?
C20 C19 C18 116.2(6) . . ?
C18 C19 C22 122.1(5) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C1 C2 C3 119.5(6) . . ?
C24 C22 C19 123.7(6) . . ?
C24 C22 C23 121.8(6) . . ?
C23 C22 C19 114.5(5) . . ?
C11 C12 H12 118.6 . . ?
C11 C12 C13 122.7(7) . . ?
C13 C12 H12 118.6 . . ?
C4 C3 H3 119.6 . . ?
C2 C3 C4 120.8(6) . . ?
C2 C3 H3 119.6 . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C27 C26 C25 120.6(6) . . ?
C17 C16 Br2 119.0(5) . . ?
C21 C16 Br2 120.0(5) . . ?
C21 C16 C17 121.0(6) . . ?
C26 C25 C24 125.3(6) . . ?
C26 C25 C30 118.0(6) . . ?
C30 C25 C24 116.7(6) . . ?
C5 C6 H6 120.7 . . ?
C1 C6 C5 118.5(6) . . ?
C1 C6 H6 120.7 . . ?
C2 C1 Br1 118.7(5) . . ?
C6 C1 Br1 119.8(5) . . ?
C6 C1 C2 121.4(6) . . ?
C10 C15 H15 119.2 . . ?
C14 C15 C10 121.6(7) . . ?
C14 C15 H15 119.2 . . ?
C19 C18 H18 119.4 . . ?
C17 C18 C19 121.2(6) . . ?
C17 C18 H18 119.4 . . ?
C12 C13 H13 121.1 . . ?
C12 C13 C14 117.8(6) . . ?
C14 C13 H13 121.1 . . ?
N2 C23 C22 177.6(8) . . ?
C16 C17 C18 119.5(6) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C25 C30 H30 119.4 . . ?
C29 C30 C25 121.2(7) . . ?
C29 C30 H30 119.4 . . ?
C20 C21 H21 120.9 . . ?
C16 C21 C20 118.1(6) . . ?
C16 C21 H21 120.9 . . ?
C26 C27 H27 119.7 . . ?
C26 C27 C28 120.5(7) . . ?
C28 C27 H27 119.7 . . ?
C15 C14 C13 120.0(6) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C27 C28 H28 120.6 . . ?
C29 C28 C27 118.8(7) . . ?
C29 C28 H28 120.6 . . ?
C30 C29 C28 120.8(7) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?

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
Br2 C16 C17 C18 178.0(6) . . . . ?
Br2 C16 C21 C20 -178.5(5) . . . . ?
C7 C4 C5 C6 179.9(6) . . . . ?
C7 C4 C3 C2 -179.3(6) . . . . ?
C7 C9 C10 C11 -15.3(11) . . . . ?
C7 C9 C10 C15 165.7(7) . . . . ?
C4 C7 C9 C10 -178.7(6) . . . . ?
C4 C5 C6 C1 -0.6(10) . . . . ?
C9 C7 C4 C5 -171.6(6) . . . . ?
C9 C7 C4 C3 8.7(10) . . . . ?
C9 C10 C11 C12 179.7(7) . . . . ?
C9 C10 C15 C14 -178.6(7) . . . . ?
C8 C7 C4 C5 8.9(9) . . . . ?
C8 C7 C4 C3 -170.8(6) . . . . ?
C8 C7 C9 C10 0.8(11) . . . . ?
C10 C11 C12 C13 -0.3(11) . . . . ?
C10 C15 C14 C13 -1.7(11) . . . . ?
C5 C4 C3 C2 0.9(10) . . . . ?
C5 C6 C1 Br1 178.5(5) . . . . ?
C5 C6 C1 C2 1.1(10) . . . . ?
C24 C25 C30 C29 178.4(6) . . . . ?
C11 C10 C15 C14 2.2(11) . . . . ?
C11 C12 C13 C14 0.8(11) . . . . ?
C20 C19 C22 C24 -170.2(6) . . . . ?
C20 C19 C22 C23 8.3(9) . . . . ?
C20 C19 C18 C17 1.7(11) . . . . ?
C19 C20 C21 C16 0.7(11) . . . . ?
C19 C18 C17 C16 0.2(12) . . . . ?
C22 C24 C25 C26 7.9(12) . . . . ?
C22 C24 C25 C30 -173.2(7) . . . . ?
C22 C19 C18 C17 -177.5(7) . . . . ?
C12 C13 C14 C15 0.2(11) . . . . ?
C3 C4 C5 C6 -0.4(10) . . . . ?
C3 C2 C1 Br1 -178.0(5) . . . . ?
C3 C2 C1 C6 -0.5(11) . . . . ?
C26 C25 C30 C29 -2.6(10) . . . . ?
C26 C27 C28 C29 -0.7(11) . . . . ?
C25 C24 C22 C19 177.4(6) . . . . ?
C25 C24 C22 C23 -1.1(11) . . . . ?
C25 C26 C27 C28 0.5(11) . . . . ?
C25 C30 C29 C28 2.3(12) . . . . ?
C1 C2 C3 C4 -0.5(10) . . . . ?
C15 C10 C11 C12 -1.2(10) . . . . ?
C18 C19 C22 C24 8.9(10) . . . . ?
C18 C19 C22 C23 -172.5(7) . . . . ?
C17 C16 C21 C20 1.5(11) . . . . ?
C21 C20 C19 C22 177.0(6) . . . . ?
C21 C20 C19 C18 -2.2(10) . . . . ?
C21 C16 C17 C18 -1.9(11) . . . . ?
C27 C26 C25 C24 -179.9(6) . . . . ?
C27 C26 C25 C30 1.2(10) . . . . ?
C27 C28 C29 C30 -0.6(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
