# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_fsj20210716_0m
_database_code_depnum_ccdc_archive 'CCDC 2172885'
loop_
_audit_author_name
_audit_author_address
fsj-indole
;SCUT
China
;
_audit_update_record             
;
2022-05-16 deposited with the CCDC.	2022-08-02 downloaded from the CCDC.
;
_audit_creation_date             2021-07-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H16 Br N'
_chemical_formula_sum            'C17 H16 Br N'
_chemical_formula_weight         314.22
_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'
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'

_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                   8.8179(11)
_cell_length_b                   9.8490(11)
_cell_length_c                   17.496(2)
_cell_angle_alpha                74.380(4)
_cell_angle_beta                 87.105(4)
_cell_angle_gamma                78.928(3)
_cell_volume                     1436.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2782
_cell_measurement_temperature    170
_cell_measurement_theta_max      23.620
_cell_measurement_theta_min      2.417
_shelx_estimated_absorpt_T_max   0.871
_shelx_estimated_absorpt_T_min   0.726
_exptl_absorpt_coefficient_mu    2.848
_exptl_absorpt_correction_T_max  0.2603
_exptl_absorpt_correction_T_min  0.2046
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1108 before and 0.0656 after correction. The Ratio of minimum to maximum transmission is 0.7860. 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    1.453
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0852
_diffrn_reflns_av_unetI/netI     0.1048
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14912
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.024
_diffrn_reflns_theta_max         25.024
_diffrn_reflns_theta_min         2.185
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3176
_reflns_number_total             5046
_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       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.839
_refine_diff_density_min         -0.726
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         5046
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1324
_refine_ls_R_factor_gt           0.0743
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0681P)²+14.3596P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1805
_refine_ls_wR_factor_ref         0.2215
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.9032(19)
 0.0968(19)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Ternary CH refined with riding coordinates:
 C19(H19), C15(H15)
3.b Aromatic/amide H refined with riding coordinates:
 C22(H22), C32(H32), C33(H33), C25(H25), C34(H34), C13(H13), C2(H2), C31(H31),
 C30(H30), C12(H12), C5(H5), C23(H23), C3(H3), C24(H24), C6(H6), C4(H4),
 C11(H11), C14(H14)
3.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C16(H16A,H16B,H16C), C17(H17A,H17B,
 H17C)
;
_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
Br2 Br 0.68568(12) 0.87787(13) 0.41358(7) 0.0407(4) Uani 1 1 d . . . . .
Br1 Br -0.18584(13) 0.21591(14) 0.90375(8) 0.0440(4) Uani 1 1 d . . . . .
N2 N 0.3030(9) 0.7269(10) 0.5111(5) 0.030(2) Uani 1 1 d . . . . .
N1 N 0.1944(9) 0.2713(10) 1.0063(5) 0.035(2) Uani 1 1 d . . . . .
C29 C 0.5565(11) 0.6744(12) 0.5849(7) 0.030(2) Uani 1 1 d . . . . .
C22 C 0.0996(12) 0.8175(12) 0.4036(7) 0.034(3) Uani 1 1 d . . . . .
H22 H 0.018905 0.778910 0.434859 0.041 Uiso 1 1 calc R . . . .
C26 C 0.3645(11) 0.8599(11) 0.3896(6) 0.027(2) Uani 1 1 d . . . . .
C7 C 0.0422(12) 0.2473(12) 1.0091(7) 0.033(3) Uani 1 1 d . . . . .
C21 C 0.2463(12) 0.7973(12) 0.4361(6) 0.031(2) Uani 1 1 d . . . . .
C32 C 0.7535(12) 0.5502(13) 0.7139(7) 0.037(3) Uani 1 1 d . . . . .
H32 H 0.819277 0.506360 0.758555 0.045 Uiso 1 1 calc R . . . .
C10 C 0.2514(12) 0.2765(12) 0.9309(6) 0.030(2) Uani 1 1 d . . . . .
C33 C 0.6935(12) 0.4649(13) 0.6758(6) 0.037(3) Uani 1 1 d . . . . .
H33 H 0.721687 0.363365 0.693565 0.044 Uiso 1 1 calc R . . . .
C19 C 0.2122(12) 0.6656(12) 0.5806(6) 0.034(3) Uani 1 1 d . . . . .
H19 H 0.285107 0.628357 0.626635 0.041 Uiso 1 1 calc R . . . .
C25 C 0.3371(13) 0.9354(12) 0.3104(7) 0.036(3) Uani 1 1 d . . . . .
H25 H 0.416652 0.974429 0.278356 0.043 Uiso 1 1 calc R . . . .
C9 C 0.1333(12) 0.2606(12) 0.8832(7) 0.033(3) Uani 1 1 d . . . . .
C28 C 0.4567(12) 0.7414(11) 0.5138(7) 0.032(3) Uani 1 1 d . . . . .
C34 C 0.5947(13) 0.5258(12) 0.6133(7) 0.037(3) Uani 1 1 d . . . . .
H34 H 0.551616 0.466421 0.589020 0.044 Uiso 1 1 calc R . . . .
C13 C 0.4213(14) 0.2961(14) 0.8197(7) 0.047(3) Uani 1 1 d . . . . .
H13 H 0.520406 0.305650 0.797331 0.056 Uiso 1 1 calc R . . . .
C2 C -0.1253(12) 0.1230(13) 1.1115(7) 0.039(3) Uani 1 1 d . . . . .
H2 H -0.107875 0.045994 1.087164 0.046 Uiso 1 1 calc R . . . .
C15 C 0.2864(12) 0.2547(12) 1.0776(6) 0.035(3) Uani 1 1 d . . . . .
H15 H 0.215147 0.241061 1.124197 0.042 Uiso 1 1 calc R . . . .
C31 C 0.7189(13) 0.6956(13) 0.6877(7) 0.039(3) Uani 1 1 d . . . . .
H31 H 0.761528 0.753560 0.713182 0.047 Uiso 1 1 calc R . . . .
C18 C 0.0895(13) 0.7840(15) 0.6002(8) 0.050(3) Uani 1 1 d . . . . .
H18A H 0.133994 0.870089 0.594469 0.075 Uiso 1 1 calc GR . . . .
H18B H 0.054083 0.751240 0.654958 0.075 Uiso 1 1 calc GR . . . .
H18C H 0.001732 0.806642 0.563846 0.075 Uiso 1 1 calc GR . . . .
C8 C 0.0053(12) 0.2407(12) 0.9356(7) 0.035(3) Uani 1 1 d . . . . .
C30 C 0.6186(12) 0.7595(12) 0.6221(7) 0.036(3) Uani 1 1 d . . . . .
H30 H 0.593615 0.861077 0.603275 0.043 Uiso 1 1 calc R . . . .
C1 C -0.0547(12) 0.2398(12) 1.0811(7) 0.034(3) Uani 1 1 d . . . . .
C12 C 0.3055(15) 0.2858(14) 0.7723(7) 0.047(3) Uani 1 1 d . . . . .
H12 H 0.326532 0.290710 0.717906 0.056 Uiso 1 1 calc R . . . .
C20 C 0.1499(15) 0.5384(13) 0.5705(8) 0.048(3) Uani 1 1 d . . . . .
H20A H 0.071855 0.571253 0.528312 0.072 Uiso 1 1 calc GR . . . .
H20B H 0.102875 0.492509 0.620377 0.072 Uiso 1 1 calc GR . . . .
H20C H 0.234591 0.469250 0.556345 0.072 Uiso 1 1 calc GR . . . .
C27 C 0.4931(11) 0.8222(11) 0.4426(6) 0.029(2) Uani 1 1 d . . . . .
C5 C -0.1812(14) 0.3497(14) 1.1809(7) 0.046(3) Uani 1 1 d . . . . .
H5 H -0.199805 0.426845 1.205178 0.055 Uiso 1 1 calc R . . . .
C23 C 0.0738(13) 0.8942(13) 0.3256(7) 0.038(3) Uani 1 1 d . . . . .
H23 H -0.025344 0.907830 0.302895 0.046 Uiso 1 1 calc R . . . .
C3 C -0.2221(12) 0.1168(14) 1.1775(7) 0.040(3) Uani 1 1 d . . . . .
H3 H -0.268249 0.035193 1.199352 0.049 Uiso 1 1 calc R . . . .
C24 C 0.1913(13) 0.9521(12) 0.2797(7) 0.037(3) Uani 1 1 d . . . . .
H24 H 0.170679 1.004187 0.225898 0.044 Uiso 1 1 calc R . . . .
C6 C -0.0843(13) 0.3555(12) 1.1150(7) 0.037(3) Uani 1 1 d . . . . .
H6 H -0.038720 0.437552 1.093309 0.044 Uiso 1 1 calc R . . . .
C4 C -0.2493(14) 0.2328(15) 1.2105(7) 0.047(3) Uani 1 1 d . . . . .
H4 H -0.316903 0.230704 1.254730 0.057 Uiso 1 1 calc R . . . .
C11 C 0.1603(14) 0.2686(13) 0.8017(7) 0.041(3) Uani 1 1 d . . . . .
H11 H 0.081325 0.262255 0.768573 0.049 Uiso 1 1 calc R . . . .
C14 C 0.3968(13) 0.2929(13) 0.8982(7) 0.043(3) Uani 1 1 d . . . . .
H14 H 0.477158 0.301790 0.929697 0.052 Uiso 1 1 calc R . . . .
C16 C 0.3505(16) 0.3900(16) 1.0728(8) 0.056(4) Uani 1 1 d . . . . .
H16A H 0.428116 0.401727 1.030600 0.084 Uiso 1 1 calc GR . . . .
H16B H 0.398204 0.381779 1.123620 0.084 Uiso 1 1 calc GR . . . .
H16C H 0.266208 0.473539 1.061072 0.084 Uiso 1 1 calc GR . . . .
C17 C 0.4111(14) 0.1225(14) 1.0912(7) 0.050(3) Uani 1 1 d . . . . .
H17A H 0.365469 0.039524 1.090871 0.075 Uiso 1 1 calc GR . . . .
H17B H 0.460544 0.106007 1.142697 0.075 Uiso 1 1 calc GR . . . .
H17C H 0.488543 0.136158 1.049008 0.075 Uiso 1 1 calc GR . . . .


_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
Br2 C27 1.887(10) . ?
Br1 C8 1.881(10) . ?
N2 C21 1.377(13) . ?
N2 C19 1.474(14) . ?
N2 C28 1.395(13) . ?
N1 C7 1.404(13) . ?
N1 C10 1.378(13) . ?
N1 C15 1.478(13) . ?
C29 C28 1.483(15) . ?
C29 C34 1.393(15) . ?
C29 C30 1.390(15) . ?
C22 H22 0.9500 . ?
C22 C21 1.397(14) . ?
C22 C23 1.376(16) . ?
C26 C21 1.421(15) . ?
C26 C25 1.393(15) . ?
C26 C27 1.429(14) . ?
C7 C8 1.364(15) . ?
C7 C1 1.479(16) . ?
C32 H32 0.9500 . ?
C32 C33 1.391(16) . ?
C32 C31 1.360(16) . ?
C10 C9 1.424(14) . ?
C10 C14 1.398(15) . ?
C33 H33 0.9500 . ?
C33 C34 1.363(15) . ?
C19 H19 1.0000 . ?
C19 C18 1.531(16) . ?
C19 C20 1.514(16) . ?
C25 H25 0.9500 . ?
C25 C24 1.383(15) . ?
C9 C8 1.427(15) . ?
C9 C11 1.417(16) . ?
C28 C27 1.347(15) . ?
C34 H34 0.9500 . ?
C13 H13 0.9500 . ?
C13 C12 1.382(17) . ?
C13 C14 1.373(17) . ?
C2 H2 0.9500 . ?
C2 C1 1.381(16) . ?
C2 C3 1.396(16) . ?
C15 H15 1.0000 . ?
C15 C16 1.526(17) . ?
C15 C17 1.506(16) . ?
C31 H31 0.9500 . ?
C31 C30 1.412(15) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C30 H30 0.9500 . ?
C1 C6 1.397(16) . ?
C12 H12 0.9500 . ?
C12 C11 1.380(17) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C5 H5 0.9500 . ?
C5 C6 1.396(17) . ?
C5 C4 1.367(18) . ?
C23 H23 0.9500 . ?
C23 C24 1.393(16) . ?
C3 H3 0.9500 . ?
C3 C4 1.390(18) . ?
C24 H24 0.9500 . ?
C6 H6 0.9500 . ?
C4 H4 0.9500 . ?
C11 H11 0.9500 . ?
C14 H14 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?

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
C21 N2 C19 126.2(8) . . ?
C21 N2 C28 108.4(9) . . ?
C28 N2 C19 124.8(8) . . ?
C7 N1 C15 123.6(9) . . ?
C10 N1 C7 108.5(9) . . ?
C10 N1 C15 126.1(9) . . ?
C34 C29 C28 120.7(10) . . ?
C30 C29 C28 120.2(10) . . ?
C30 C29 C34 119.0(10) . . ?
C21 C22 H22 120.5 . . ?
C23 C22 H22 120.5 . . ?
C23 C22 C21 119.0(11) . . ?
C21 C26 C27 104.2(9) . . ?
C25 C26 C21 120.3(10) . . ?
C25 C26 C27 135.6(10) . . ?
N1 C7 C1 122.5(9) . . ?
C8 C7 N1 107.8(10) . . ?
C8 C7 C1 129.6(10) . . ?
N2 C21 C22 131.0(10) . . ?
N2 C21 C26 109.0(9) . . ?
C22 C21 C26 120.0(10) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C31 C32 C33 120.7(11) . . ?
N1 C10 C9 108.9(9) . . ?
N1 C10 C14 131.3(10) . . ?
C14 C10 C9 119.8(10) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 C32 120.5(11) . . ?
C34 C33 H33 119.8 . . ?
N2 C19 H19 106.7 . . ?
N2 C19 C18 110.0(10) . . ?
N2 C19 C20 111.9(9) . . ?
C18 C19 H19 106.7 . . ?
C20 C19 H19 106.7 . . ?
C20 C19 C18 114.5(10) . . ?
C26 C25 H25 120.8 . . ?
C24 C25 C26 118.4(11) . . ?
C24 C25 H25 120.8 . . ?
C10 C9 C8 104.8(9) . . ?
C11 C9 C10 120.2(10) . . ?
C11 C9 C8 135.0(10) . . ?
N2 C28 C29 123.3(10) . . ?
C27 C28 N2 108.1(9) . . ?
C27 C28 C29 128.6(10) . . ?
C29 C34 H34 119.8 . . ?
C33 C34 C29 120.4(11) . . ?
C33 C34 H34 119.8 . . ?
C12 C13 H13 119.1 . . ?
C14 C13 H13 119.1 . . ?
C14 C13 C12 121.7(12) . . ?
C1 C2 H2 119.6 . . ?
C1 C2 C3 120.7(12) . . ?
C3 C2 H2 119.6 . . ?
N1 C15 H15 107.4 . . ?
N1 C15 C16 111.0(10) . . ?
N1 C15 C17 111.0(10) . . ?
C16 C15 H15 107.4 . . ?
C17 C15 H15 107.4 . . ?
C17 C15 C16 112.4(10) . . ?
C32 C31 H31 120.4 . . ?
C32 C31 C30 119.1(11) . . ?
C30 C31 H31 120.4 . . ?
C19 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
C19 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C7 C8 Br1 126.6(9) . . ?
C7 C8 C9 109.9(9) . . ?
C9 C8 Br1 123.4(8) . . ?
C29 C30 C31 120.3(11) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C2 C1 C7 120.0(10) . . ?
C2 C1 C6 119.8(11) . . ?
C6 C1 C7 120.0(10) . . ?
C13 C12 H12 119.1 . . ?
C11 C12 C13 121.8(12) . . ?
C11 C12 H12 119.1 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C26 C27 Br2 123.5(8) . . ?
C28 C27 Br2 126.1(8) . . ?
C28 C27 C26 110.4(9) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.8(12) . . ?
C22 C23 H23 119.6 . . ?
C22 C23 C24 120.8(10) . . ?
C24 C23 H23 119.6 . . ?
C2 C3 H3 120.8 . . ?
C4 C3 C2 118.5(12) . . ?
C4 C3 H3 120.8 . . ?
C25 C24 C23 121.5(11) . . ?
C25 C24 H24 119.2 . . ?
C23 C24 H24 119.2 . . ?
C1 C6 H6 120.2 . . ?
C5 C6 C1 119.5(11) . . ?
C5 C6 H6 120.2 . . ?
C5 C4 C3 121.5(12) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 H4 119.2 . . ?
C9 C11 H11 121.2 . . ?
C12 C11 C9 117.6(11) . . ?
C12 C11 H11 121.2 . . ?
C10 C14 H14 120.6 . . ?
C13 C14 C10 118.8(11) . . ?
C13 C14 H14 120.6 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.9032(19)
2 0.0968(19)

