# 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 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_1
_database_code_depnum_ccdc_archive 'CCDC 2260765'
loop_
_audit_author_name
_audit_author_address
'Sheng-Jiao Yan'
;Yunnan University
China
;
_audit_update_record             
;
2023-06-28 deposited with the CCDC.	2024-06-06 downloaded from the CCDC.
;
_audit_creation_date             2022-08-10
_audit_creation_method           
;
FinalCif V88 by Daniel Kratzert, Freiburg 2022,
https://github.com/dkratzert/FinalCif
;
_diffrn_source_power             0.07
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C27 H22 Br N O2'
_chemical_formula_moiety         'C27 H22 Br N O2'
_exptl_crystal_colour_primary    yellow
_chemical_formula_weight         472.36
_chemical_melting_point          ?
_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, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C2(H2)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C9(H9), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18),
 C19(H19), C21(H21), C23(H23), C24(H24), C26(H26), C27(H27)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C3(H3A,H3B,H3C)
2.d Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_olex2_submission_special_instructions 'No special instructions were received'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.2238(5)
_cell_length_b                   10.8056(5)
_cell_length_c                   12.0232(7)
_cell_angle_alpha                110.335(2)
_cell_angle_beta                 99.439(2)
_cell_angle_gamma                92.472(2)
_cell_volume                     1101.93(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    150.00
_cell_measurement_reflns_used    4700
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      27.96
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    1.889
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.6562
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1614 before and 0.0510 after correction.
The Ratio of minimum to maximum transmission is 0.8800.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.681
_shelx_estimated_absorpt_T_max   0.805
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      150.00
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.4
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            19730
_diffrn_reflns_av_unetI/netI     0.0597
_diffrn_reflns_av_R_equivalents  0.0604
_diffrn_reflns_theta_min         2.022
_diffrn_reflns_theta_max         28.342
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_standards_number         0
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5483
_reflns_number_gt                3750
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_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.
;
_computing_data_collection       'Bruker APEX4'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0265P)²+0.4218P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         5483
_refine_ls_number_parameters     283
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0401
_refine_ls_wR_factor_ref         0.0818
_refine_ls_wR_factor_gt          0.0711
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.252
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'

_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_
_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 0.17468(3) -0.21869(2) -0.07784(3) 0.04609(10) Uani 1 1 d . . . . .
O1 O 0.64936(18) 1.06275(14) 0.35390(16) 0.0389(4) Uani 1 1 d . . . . .
H1 H 0.562699 1.024956 0.335452 0.058 Uiso 1 1 calc R U . . .
O2 O 0.44536(17) 0.86355(15) 0.27421(15) 0.0359(4) Uani 1 1 d . . . . .
N1 N 0.35236(19) 0.44916(17) 0.07518(16) 0.0274(4) Uani 1 1 d . . . . .
C1 C 1.1659(3) 0.6937(2) 0.3698(2) 0.0401(6) Uani 1 1 d . . . . .
H1A H 1.218122 0.783057 0.411758 0.060 Uiso 1 1 calc R U . . .
H1B H 1.237978 0.628894 0.352319 0.060 Uiso 1 1 calc R U . . .
H1C H 1.103656 0.673187 0.421147 0.060 Uiso 1 1 calc R U . . .
C2 C 1.0695(2) 0.6875(2) 0.2519(2) 0.0308(5) Uani 1 1 d . . . . .
H2 H 1.134232 0.716600 0.204611 0.037 Uiso 1 1 calc R U . . .
C3 C 1.0032(3) 0.5446(2) 0.1771(2) 0.0392(6) Uani 1 1 d . . . . .
H3A H 0.944599 0.511346 0.223892 0.059 Uiso 1 1 calc R U . . .
H3B H 1.083019 0.488634 0.157123 0.059 Uiso 1 1 calc R U . . .
H3C H 0.939619 0.542186 0.102491 0.059 Uiso 1 1 calc R U . . .
C4 C 0.9529(2) 0.7834(2) 0.27769(19) 0.0252(5) Uani 1 1 d . . . . .
C5 C 0.9958(3) 0.9212(2) 0.3272(2) 0.0317(5) Uani 1 1 d . . . . .
H5 H 1.097888 0.952197 0.344056 0.038 Uiso 1 1 calc R U . . .
C6 C 0.8952(3) 1.0122(2) 0.3521(2) 0.0329(5) Uani 1 1 d . . . . .
H6 H 0.928053 1.104439 0.384580 0.039 Uiso 1 1 calc R U . . .
C7 C 0.7457(3) 0.9700(2) 0.3298(2) 0.0289(5) Uani 1 1 d . . . . .
C8 C 0.6982(2) 0.83292(19) 0.28397(19) 0.0239(5) Uani 1 1 d . . . . .
C9 C 0.8048(2) 0.74295(19) 0.25742(18) 0.0238(5) Uani 1 1 d . . . . .
H9 H 0.772856 0.650531 0.224116 0.029 Uiso 1 1 calc R U . . .
C10 C 0.5425(2) 0.7864(2) 0.26494(19) 0.0262(5) Uani 1 1 d . . . . .
C11 C 0.4953(2) 0.6416(2) 0.23085(19) 0.0235(5) Uani 1 1 d . . . . .
C12 C 0.5404(2) 0.5668(2) 0.30280(19) 0.0233(4) Uani 1 1 d . . . . .
C13 C 0.6352(2) 0.6269(2) 0.42455(19) 0.0253(5) Uani 1 1 d . . . . .
C14 C 0.6096(2) 0.7492(2) 0.5051(2) 0.0289(5) Uani 1 1 d . . . . .
H14 H 0.528546 0.792747 0.482983 0.035 Uiso 1 1 calc R U . . .
C15 C 0.7011(3) 0.8072(2) 0.6167(2) 0.0338(5) Uani 1 1 d . . . . .
H15 H 0.684000 0.891094 0.670292 0.041 Uiso 1 1 calc R U . . .
C16 C 0.8174(3) 0.7438(2) 0.6506(2) 0.0362(6) Uani 1 1 d . . . . .
H16 H 0.879990 0.783858 0.727573 0.043 Uiso 1 1 calc R U . . .
C17 C 0.8431(3) 0.6216(2) 0.5723(2) 0.0380(6) Uani 1 1 d . . . . .
H17 H 0.923440 0.578110 0.595630 0.046 Uiso 1 1 calc R U . . .
C18 C 0.7518(3) 0.5630(2) 0.4601(2) 0.0323(5) Uani 1 1 d . . . . .
H18 H 0.768807 0.478621 0.407188 0.039 Uiso 1 1 calc R U . . .
C19 C 0.4891(2) 0.4326(2) 0.25605(19) 0.0253(5) Uani 1 1 d . . . . .
H19 H 0.516235 0.378475 0.302072 0.030 Uiso 1 1 calc R U . . .
C20 C 0.3987(2) 0.3767(2) 0.14303(19) 0.0246(5) Uani 1 1 d . . . . .
C21 C 0.4009(2) 0.5779(2) 0.12049(19) 0.0267(5) Uani 1 1 d . . . . .
H21 H 0.368372 0.630062 0.073809 0.032 Uiso 1 1 calc R U . . .
C22 C 0.3440(2) 0.2330(2) 0.09100(19) 0.0248(5) Uani 1 1 d . . . . .
C23 C 0.4229(3) 0.1405(2) 0.12472(19) 0.0287(5) Uani 1 1 d . . . . .
H23 H 0.512836 0.169667 0.182149 0.034 Uiso 1 1 calc R U . . .
C24 C 0.3719(3) 0.0064(2) 0.0755(2) 0.0320(5) Uani 1 1 d . . . . .
H24 H 0.426350 -0.056315 0.098582 0.038 Uiso 1 1 calc R U . . .
C25 C 0.2412(3) -0.0342(2) -0.0071(2) 0.0314(5) Uani 1 1 d . . . . .
C26 C 0.1594(3) 0.0550(2) -0.0418(2) 0.0328(5) Uani 1 1 d . . . . .
H26 H 0.068710 0.025282 -0.098226 0.039 Uiso 1 1 calc R U . . .
C27 C 0.2120(3) 0.1887(2) 0.0074(2) 0.0305(5) Uani 1 1 d . . . . .
H27 H 0.157201 0.250753 -0.016389 0.037 Uiso 1 1 calc R U . . .


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 C25 1.902(2) . ?
O1 H1 0.8400 . ?
O1 C7 1.356(3) . ?
O2 C10 1.242(3) . ?
N1 C20 1.349(3) . ?
N1 C21 1.331(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.523(3) . ?
C2 H2 1.0000 . ?
C2 C3 1.529(3) . ?
C2 C4 1.519(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.409(3) . ?
C4 C9 1.372(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.373(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.386(3) . ?
C7 C8 1.409(3) . ?
C8 C9 1.408(3) . ?
C8 C10 1.455(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.497(3) . ?
C11 C12 1.404(3) . ?
C11 C21 1.389(3) . ?
C12 C13 1.483(3) . ?
C12 C19 1.390(3) . ?
C13 C14 1.398(3) . ?
C13 C18 1.391(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.379(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.378(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.386(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.385(3) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.386(3) . ?
C20 C22 1.486(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.393(3) . ?
C22 C27 1.391(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.388(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.375(3) . ?
C25 C26 1.383(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.386(3) . ?
C27 H27 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
C7 O1 H1 109.5 . . ?
C21 N1 C20 116.75(19) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C1 C2 H2 107.8 . . ?
C1 C2 C3 110.3(2) . . ?
C3 C2 H2 107.8 . . ?
C4 C2 C1 110.16(18) . . ?
C4 C2 H2 107.8 . . ?
C4 C2 C3 112.89(18) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 C2 119.81(19) . . ?
C9 C4 C2 123.25(18) . . ?
C9 C4 C5 116.9(2) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 C4 122.2(2) . . ?
C6 C5 H5 118.9 . . ?
C5 C6 H6 119.9 . . ?
C5 C6 C7 120.22(19) . . ?
C7 C6 H6 119.9 . . ?
O1 C7 C6 118.55(19) . . ?
O1 C7 C8 122.0(2) . . ?
C6 C7 C8 119.5(2) . . ?
C7 C8 C10 120.41(19) . . ?
C9 C8 C7 118.43(19) . . ?
C9 C8 C10 121.16(18) . . ?
C4 C9 C8 122.66(18) . . ?
C4 C9 H9 118.7 . . ?
C8 C9 H9 118.7 . . ?
O2 C10 C8 121.80(19) . . ?
O2 C10 C11 118.18(19) . . ?
C8 C10 C11 120.01(18) . . ?
C12 C11 C10 124.38(19) . . ?
C21 C11 C10 117.40(19) . . ?
C21 C11 C12 118.21(19) . . ?
C11 C12 C13 122.37(18) . . ?
C19 C12 C11 116.91(19) . . ?
C19 C12 C13 120.70(19) . . ?
C14 C13 C12 120.5(2) . . ?
C18 C13 C12 120.56(19) . . ?
C18 C13 C14 118.9(2) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.4(2) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.3(2) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.0(2) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.1(2) . . ?
C18 C17 H17 120.0 . . ?
C13 C18 H18 119.8 . . ?
C17 C18 C13 120.3(2) . . ?
C17 C18 H18 119.8 . . ?
C12 C19 H19 119.6 . . ?
C20 C19 C12 120.7(2) . . ?
C20 C19 H19 119.6 . . ?
N1 C20 C19 122.36(19) . . ?
N1 C20 C22 116.11(19) . . ?
C19 C20 C22 121.5(2) . . ?
N1 C21 C11 125.0(2) . . ?
N1 C21 H21 117.5 . . ?
C11 C21 H21 117.5 . . ?
C23 C22 C20 121.02(19) . . ?
C27 C22 C20 120.2(2) . . ?
C27 C22 C23 118.76(19) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 C22 120.9(2) . . ?
C24 C23 H23 119.6 . . ?
C23 C24 H24 120.6 . . ?
C25 C24 C23 118.9(2) . . ?
C25 C24 H24 120.6 . . ?
C24 C25 Br1 118.76(17) . . ?
C24 C25 C26 121.8(2) . . ?
C26 C25 Br1 119.46(17) . . ?
C25 C26 H26 120.6 . . ?
C25 C26 C27 118.8(2) . . ?
C27 C26 H26 120.6 . . ?
C22 C27 H27 119.6 . . ?
C26 C27 C22 120.9(2) . . ?
C26 C27 H27 119.6 . . ?

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 1.85 2.592(2) 145.7 . 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
Br1 C25 C26 C27 -177.70(17) . . . . ?
O1 C7 C8 C9 177.8(2) . . . . ?
O1 C7 C8 C10 -2.2(3) . . . . ?
O2 C10 C11 C12 -119.8(2) . . . . ?
O2 C10 C11 C21 60.2(3) . . . . ?
N1 C20 C22 C23 154.9(2) . . . . ?
N1 C20 C22 C27 -25.3(3) . . . . ?
C1 C2 C4 C5 67.1(3) . . . . ?
C1 C2 C4 C9 -111.5(2) . . . . ?
C2 C4 C5 C6 179.9(2) . . . . ?
C2 C4 C9 C8 178.7(2) . . . . ?
C3 C2 C4 C5 -169.2(2) . . . . ?
C3 C2 C4 C9 12.2(3) . . . . ?
C4 C5 C6 C7 0.7(4) . . . . ?
C5 C4 C9 C8 0.0(3) . . . . ?
C5 C6 C7 O1 -179.1(2) . . . . ?
C5 C6 C7 C8 1.4(3) . . . . ?
C6 C7 C8 C9 -2.6(3) . . . . ?
C6 C7 C8 C10 177.3(2) . . . . ?
C7 C8 C9 C4 2.0(3) . . . . ?
C7 C8 C10 O2 8.7(3) . . . . ?
C7 C8 C10 C11 -172.5(2) . . . . ?
C8 C10 C11 C12 61.4(3) . . . . ?
C8 C10 C11 C21 -118.6(2) . . . . ?
C9 C4 C5 C6 -1.4(3) . . . . ?
C9 C8 C10 O2 -171.3(2) . . . . ?
C9 C8 C10 C11 7.5(3) . . . . ?
C10 C8 C9 C4 -178.0(2) . . . . ?
C10 C11 C12 C13 3.1(3) . . . . ?
C10 C11 C12 C19 -178.42(19) . . . . ?
C10 C11 C21 N1 177.8(2) . . . . ?
C11 C12 C13 C14 42.5(3) . . . . ?
C11 C12 C13 C18 -137.0(2) . . . . ?
C11 C12 C19 C20 0.5(3) . . . . ?
C12 C11 C21 N1 -2.1(3) . . . . ?
C12 C13 C14 C15 -177.67(19) . . . . ?
C12 C13 C18 C17 177.8(2) . . . . ?
C12 C19 C20 N1 -2.2(3) . . . . ?
C12 C19 C20 C22 179.36(19) . . . . ?
C13 C12 C19 C20 179.05(19) . . . . ?
C13 C14 C15 C16 -1.1(3) . . . . ?
C14 C13 C18 C17 -1.8(3) . . . . ?
C14 C15 C16 C17 0.3(3) . . . . ?
C15 C16 C17 C18 -0.2(4) . . . . ?
C16 C17 C18 C13 0.9(4) . . . . ?
C18 C13 C14 C15 1.9(3) . . . . ?
C19 C12 C13 C14 -136.0(2) . . . . ?
C19 C12 C13 C18 44.5(3) . . . . ?
C19 C20 C22 C23 -26.7(3) . . . . ?
C19 C20 C22 C27 153.2(2) . . . . ?
C20 N1 C21 C11 0.5(3) . . . . ?
C20 C22 C23 C24 -179.7(2) . . . . ?
C20 C22 C27 C26 -179.8(2) . . . . ?
C21 N1 C20 C19 1.7(3) . . . . ?
C21 N1 C20 C22 -179.79(18) . . . . ?
C21 C11 C12 C13 -177.00(19) . . . . ?
C21 C11 C12 C19 1.5(3) . . . . ?
C22 C23 C24 C25 -0.3(3) . . . . ?
C23 C22 C27 C26 0.0(3) . . . . ?
C23 C24 C25 Br1 178.16(17) . . . . ?
C23 C24 C25 C26 -0.3(3) . . . . ?
C24 C25 C26 C27 0.8(4) . . . . ?
C25 C26 C27 C22 -0.6(3) . . . . ?
C27 C22 C23 C24 0.4(3) . . . . ?

