# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2081280'
loop_
_audit_author_name
_audit_author_address
'Dechambenoit Pierre'
;University of Bordeaux
France
;
_audit_update_record             
;
2021-04-30 deposited with the CCDC.	2021-10-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H21 Br3'
_chemical_formula_sum            'C30 H21 Br3'
_chemical_formula_weight         621.20

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'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   21.4648(16)
_cell_length_b                   21.4648(16)
_cell_length_c                   8.7366(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3486.0(6)
_cell_formula_units_Z            6
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9683
_cell_measurement_theta_min      3.20
_cell_measurement_theta_max      30.02

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.775
_exptl_crystal_F_000             1836
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    5.225
_shelx_estimated_absorpt_T_min   0.202
_shelx_estimated_absorpt_T_max   0.780
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3806
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II Quasar'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            63685
_diffrn_reflns_av_unetI/netI     0.0068
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.897
_diffrn_reflns_theta_max         30.071
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2266
_reflns_number_gt                2162
_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 APEX2'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_structure_solution    'Intrinsic Phasing (Bruker)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
All non-hydrogens were refined anisotropically. Hydrogen atoms were assigned to 
ideal positions and refined isotropically using a riding model.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0159P)²+11.3197P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2266
_refine_ls_number_parameters     100
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0214
_refine_ls_R_factor_gt           0.0201
_refine_ls_wR_factor_ref         0.0475
_refine_ls_wR_factor_gt          0.0471
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.55843(2) 0.55954(2) 0.66133(2) 0.02258(5) Uani 1 1 d . . . . .
C9 C 0.39938(7) 0.73197(7) 0.43131(15) 0.0113(2) Uani 1 1 d . . . . .
C10 C 0.39825(7) 0.66564(7) 0.43557(15) 0.0114(2) Uani 1 1 d . . . . .
C8 C 0.47123(7) 0.79929(7) 0.40314(15) 0.0126(2) Uani 1 1 d . . . . .
H8A H 0.496629 0.818076 0.501607 0.015 Uiso 1 1 calc R U . . .
H8B H 0.463433 0.836798 0.356048 0.015 Uiso 1 1 calc R U . . .
C6 C 0.47820(7) 0.61875(7) 0.53148(15) 0.0137(2) Uani 1 1 d . . . . .
H6 H 0.438724 0.580828 0.584145 0.016 Uiso 1 1 calc R U . . .
C4 C 0.52845(7) 0.72537(7) 0.37264(16) 0.0134(2) Uani 1 1 d . . . . .
C5 C 0.46866(7) 0.66845(7) 0.44502(15) 0.0119(2) Uani 1 1 d . . . . .
C1 C 0.54587(8) 0.62557(8) 0.53921(16) 0.0156(2) Uani 1 1 d . . . . .
C2 C 0.60467(8) 0.67974(8) 0.46371(18) 0.0190(3) Uani 1 1 d . . . . .
H2 H 0.650292 0.682678 0.468110 0.023 Uiso 1 1 calc R U . . .
C7 C 0.51706(7) 0.78175(7) 0.29654(16) 0.0152(2) Uani 1 1 d . . . . .
H7A H 0.492222 0.763612 0.197299 0.018 Uiso 1 1 calc R U . . .
H7B H 0.563964 0.825577 0.277173 0.018 Uiso 1 1 calc R U . . .
C3 C 0.59520(7) 0.72976(8) 0.38122(17) 0.0174(3) Uani 1 1 d . . . . .
H3 H 0.635132 0.767703 0.329696 0.021 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 1.8979(14) . ?
C9 C10 1.4032(17) 2_665 ?
C9 C10 1.4121(17) . ?
C9 C8 1.5161(17) . ?
C10 C5 1.4844(17) . ?
C8 C7 1.5322(19) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C6 C1 1.3868(18) . ?
C6 C5 1.4033(18) . ?
C6 H6 0.9500 . ?
C4 C3 1.3901(18) . ?
C4 C5 1.4042(18) . ?
C4 C7 1.5039(19) . ?
C1 C2 1.383(2) . ?
C2 C3 1.390(2) . ?
C2 H2 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C3 H3 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
C10 C9 C10 119.56(13) 2_665 . ?
C10 C9 C8 122.52(12) 2_665 . ?
C10 C9 C8 117.51(11) . . ?
C9 C10 C9 120.30(13) 3_565 . ?
C9 C10 C5 122.54(12) 3_565 . ?
C9 C10 C5 117.16(11) . . ?
C9 C8 C7 109.66(11) . . ?
C9 C8 H8A 109.7 . . ?
C7 C8 H8A 109.7 . . ?
C9 C8 H8B 109.7 . . ?
C7 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
C1 C6 C5 119.29(13) . . ?
C1 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
C3 C4 C5 119.82(13) . . ?
C3 C4 C7 123.09(12) . . ?
C5 C4 C7 116.98(11) . . ?
C6 C5 C4 119.12(12) . . ?
C6 C5 C10 122.12(12) . . ?
C4 C5 C10 118.64(12) . . ?
C2 C1 C6 122.21(13) . . ?
C2 C1 Br1 119.03(10) . . ?
C6 C1 Br1 118.74(11) . . ?
C1 C2 C3 118.18(13) . . ?
C1 C2 H2 120.9 . . ?
C3 C2 H2 120.9 . . ?
C4 C7 C8 108.16(11) . . ?
C4 C7 H7A 110.1 . . ?
C8 C7 H7A 110.1 . . ?
C4 C7 H7B 110.1 . . ?
C8 C7 H7B 110.1 . . ?
H7A C7 H7B 108.4 . . ?
C2 C3 C4 121.30(13) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?

_refine_diff_density_max         0.794
_refine_diff_density_min         -0.801
_refine_diff_density_rms         0.064

####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2081281'
loop_
_audit_author_name
_audit_author_address
'Dechambenoit Pierre'
;University of Bordeaux
France
;
_audit_update_record             
;
2021-04-30 deposited with the CCDC.	2021-10-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H21 Cl3'
_chemical_formula_sum            'C30 H21 Cl3'
_chemical_formula_weight         487.82

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   21.1589(10)
_cell_length_b                   21.1589(10)
_cell_length_c                   8.6542(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3355.4(4)
_cell_formula_units_Z            6
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9678
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      29.15

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_F_000             1512
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.428
_shelx_estimated_absorpt_T_min   0.890
_shelx_estimated_absorpt_T_max   0.979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7007
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II Quasar'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            47834
_diffrn_reflns_av_unetI/netI     0.0059
_diffrn_reflns_av_R_equivalents  0.0207
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.925
_diffrn_reflns_theta_max         29.152
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2016
_reflns_number_gt                1927
_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 APEX2'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_structure_solution    'Intrinsic Phasing (Bruker)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
All non-hydrogens were refined anisotropically. Hydrogen atoms were assigned to 
ideal positions and refined isotropically using a riding model.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0345P)²+5.6571P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2016
_refine_ls_number_parameters     100
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0284
_refine_ls_wR_factor_ref         0.0777
_refine_ls_wR_factor_gt          0.0766
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
Cl1 Cl 0.66536(2) 0.77407(2) 0.18322(4) 0.02407(10) Uani 1 1 d . . . . .
C10 C 0.40070(5) 0.66866(5) 0.39673(11) 0.01136(18) Uani 1 1 d . . . . .
C9 C 0.39910(5) 0.73413(5) 0.40115(11) 0.01147(18) Uani 1 1 d . . . . .
C6 C 0.52978(5) 0.71758(6) 0.30201(12) 0.0143(2) Uani 1 1 d . . . . .
H6 H 0.527697 0.755586 0.247989 0.017 Uiso 1 1 calc R U . . .
C5 C 0.46985(5) 0.66686(5) 0.38851(11) 0.01222(19) Uani 1 1 d . . . . .
C8 C 0.46678(5) 0.80741(5) 0.43076(12) 0.01289(19) Uani 1 1 d . . . . .
H8A H 0.485613 0.833818 0.331916 0.015 Uiso 1 1 calc R U . . .
H8B H 0.505269 0.800035 0.477750 0.015 Uiso 1 1 calc R U . . .
C4 C 0.47338(6) 0.60982(6) 0.46356(12) 0.01384(19) Uani 1 1 d . . . . .
C3 C 0.53745(6) 0.60667(6) 0.45762(13) 0.0179(2) Uani 1 1 d . . . . .
H3 H 0.540098 0.568911 0.511386 0.021 Uiso 1 1 calc R U . . .
C1 C 0.59227(6) 0.71185(6) 0.29588(12) 0.0167(2) Uani 1 1 d . . . . .
C7 C 0.44764(6) 0.85238(6) 0.53982(12) 0.0150(2) Uani 1 1 d . . . . .
H7A H 0.429101 0.826300 0.639102 0.018 Uiso 1 1 calc R U . . .
H7B H 0.491613 0.900113 0.561087 0.018 Uiso 1 1 calc R U . . .
C2 C 0.59775(6) 0.65781(6) 0.37436(14) 0.0197(2) Uani 1 1 d . . . . .
H2 H 0.641526 0.655676 0.371494 0.024 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
Cl1 C1 1.7434(11) . ?
C10 C9 1.4030(13) . ?
C10 C9 1.4126(13) 3_565 ?
C10 C5 1.4844(13) . ?
C9 C8 1.5166(13) . ?
C6 C1 1.3878(14) . ?
C6 C5 1.3997(14) . ?
C6 H6 0.9500 . ?
C5 C4 1.4050(14) . ?
C8 C7 1.5314(14) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C4 C3 1.3913(14) . ?
C4 C7 1.5024(14) 3_565 ?
C3 C2 1.3919(16) . ?
C3 H3 0.9500 . ?
C1 C2 1.3837(16) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C2 H2 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 C10 C9 120.29(10) . 3_565 ?
C9 C10 C5 122.50(9) . . ?
C9 C10 C5 117.21(9) 3_565 . ?
C10 C9 C10 119.57(10) . 2_665 ?
C10 C9 C8 122.52(9) . . ?
C10 C9 C8 117.47(9) 2_665 . ?
C1 C6 C5 119.39(10) . . ?
C1 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C6 C5 C4 119.28(9) . . ?
C6 C5 C10 122.19(9) . . ?
C4 C5 C10 118.44(9) . . ?
C9 C8 C7 109.36(8) . . ?
C9 C8 H8A 109.8 . . ?
C7 C8 H8A 109.8 . . ?
C9 C8 H8B 109.8 . . ?
C7 C8 H8B 109.8 . . ?
H8A C8 H8B 108.3 . . ?
C3 C4 C5 119.71(10) . . ?
C3 C4 C7 123.25(10) . 3_565 ?
C5 C4 C7 116.95(9) . 3_565 ?
C4 C3 C2 121.21(10) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C2 C1 C6 122.05(10) . . ?
C2 C1 Cl1 119.29(8) . . ?
C6 C1 Cl1 118.65(9) . . ?
C4 C7 C8 108.26(8) 2_665 . ?
C4 C7 H7A 110.0 2_665 . ?
C8 C7 H7A 110.0 . . ?
C4 C7 H7B 110.0 2_665 . ?
C8 C7 H7B 110.0 . . ?
H7A C7 H7B 108.4 . . ?
C1 C2 C3 118.27(10) . . ?
C1 C2 H2 120.9 . . ?
C3 C2 H2 120.9 . . ?

_refine_diff_density_max         0.419
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.051

