# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 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_KCRXN127
_database_code_depnum_ccdc_archive 'CCDC 2299679'
loop_
_audit_author_name
_audit_author_address
'Fengrui Qu'
;Crystallographer
United States of America
;
_audit_update_record             
;
2023-10-06 deposited with the CCDC.	2023-12-22 downloaded from the CCDC.
;
_chemical_oxdiff_formula         C17H14F2
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_odcompleteness_completeness 100.00
_diffrn_orient_matrix_UB_33      -0.0031003000
_diffrn_orient_matrix_UB_32      -0.0581432000
_diffrn_orient_matrix_UB_31      0.1652542000
_diffrn_orient_matrix_UB_23      0.0254686000
_diffrn_orient_matrix_UB_22      0.1434534000
_diffrn_orient_matrix_UB_21      0.0638963000
_diffrn_orient_matrix_UB_13      -0.0980451000
_diffrn_orient_matrix_UB_12      0.0390536000
_diffrn_orient_matrix_UB_11      0.0113882000
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_oxdiff_exptl_absorpt_empirical_details 
;Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.441
_oxdiff_exptl_absorpt_empirical_full_min 0.619
_cell_oxdiff_measurement_reflns_used 12404
_cell_oxdiff_volume              1272.88(6)
_cell_oxdiff_angle_gamma         90.005(2)
_cell_oxdiff_angle_beta          89.995(2)
_cell_oxdiff_angle_alpha         90.0170(18)
_cell_oxdiff_length_c            15.2009(4)
_cell_oxdiff_length_b            9.65027(18)
_cell_oxdiff_length_a            8.6771(3)
_audit_creation_date             2023-04-18
_audit_creation_method           
;FinalCif V128 by Daniel Kratzert, Freiburg 2023, 
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C17 H14 F2'
_chemical_formula_moiety         ?
_chemical_formula_weight         256.28
_chemical_melting_point          ?
_chemical_absolute_configuration ?
_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'
_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+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   8.67150(10)
_cell_length_b                   9.65100(10)
_cell_length_c                   15.2097(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1272.88(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    12404
_cell_measurement_theta_min      5.0570
_cell_measurement_theta_max      69.2920
_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.104
_exptl_crystal_size_min          0.049
_exptl_absorpt_coefficient_mu    0.796
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.73848
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.84a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      293(2)
_diffrn_ambient_environment      ?
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_radiation_probe          x-ray
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            ?
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support ?
_diffrn_measurement_details      
;List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  70.00   1.00    1.00    --  -20.00   0.00-180.00  180
  2  ω    -45.00   0.00   1.00    1.00    --  -20.00  72.00   0.00   45
  3  ω    -45.00   0.00   1.00    1.00    --  -20.00  72.00   0.00   45
  4  ω    -25.00  43.00   1.00    1.00    --  -20.00  36.00 120.00   68
  5  ω    -45.00   0.00   1.00    1.00    --  -20.00  72.00-180.00   45
  6  ω   -173.00-128.00   1.00    3.00    --  -92.00 -36.00 120.00   45
  7  ω   -133.00 -88.00   1.00    3.00    --  -92.00 -36.00 -60.00   45
  8  ω   -104.00 -59.00   1.00    3.00    --  -92.00  36.00  60.00   45
  9  ω   -122.00 -77.00   1.00    3.00    --  -92.00 -72.00  60.00   45
 10  ω   -174.00 -78.00   1.00    3.00    --  -92.00 -72.00-120.00   96
 11  ω    -93.00 -35.00   1.00    3.00    --  -92.00  36.00-120.00   58
 12  ω   -176.00 -77.00   1.00    3.00    --  -92.00 -72.00 -60.00   99
 13  ω   -147.00 -75.00   1.00    3.00    --  -92.00 -72.00-180.00   72
 14  ω   -176.00 -77.00   1.00    3.00    --  -92.00 -72.00 120.00   99
 15  ω   -177.00-116.00   1.00    3.00    --  -92.00 -36.00  60.00   61
 16  ω    -87.00  -9.00   1.00    3.00    --  -92.00  36.00 -60.00   78
 17  ω   -102.00 -14.00   1.00    3.00    --  -92.00  36.00   0.00   88
 18  ω   -102.00 -21.00   1.00    3.00    --  -92.00  72.00 120.00   81
 19  ω   -175.00-104.00   1.00    3.00    --  -92.00 -36.00   0.00   71
 20  ω   -104.00 -52.00   1.00    3.00    --  -92.00  72.00  60.00   52
 21  ω   -109.00 -14.00   1.00    3.00    --  -92.00  72.00-120.00   95
 22  ω   -105.00 -24.00   1.00    3.00    --  -92.00  36.00-120.00   81
 23  ω   -105.00  -2.00   1.00    3.00    --  -92.00  36.00-180.00  103
 24  ω   -106.00  -2.00   1.00    3.00    --  -92.00  72.00 -60.00  104
 25  ω   -106.00  -2.00   1.00    3.00    --  -92.00  72.00 -60.00  104
 26  ω   -107.00 -29.00   1.00    3.00    --  -92.00  72.00   0.00   78
 27  ω   -117.00 -72.00   1.00    3.00    --  -92.00  72.00 180.00   45
;
_diffrn_reflns_number            18902
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_sigmaI/netI    0.0405
_diffrn_reflns_theta_min         2.9053
_diffrn_reflns_theta_max         69.2221
_diffrn_reflns_theta_full        66.9682
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_measured_fraction_theta_max 0.9958
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2376
_reflns_number_gt                2318
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.708
_reflns_Friedel_fraction_max     0.990
_reflns_Friedel_fraction_full    1.000
_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       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0601P)²+0.3723P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         2376
_refine_ls_number_parameters     172
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0386
_refine_ls_wR_factor_ref         0.1038
_refine_ls_wR_factor_gt          0.1027
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.146
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_Flack   -0.01(9)
_refine_ls_abs_structure_details 
;
 Flack x determined using 924 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;

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'
F F 0.0727 0.0534 '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
F1 F 0.61024(17) 0.49886(14) 0.32097(9) 0.0309(4) Uani 1 1 d . . . . .
F2 F 0.62557(17) 0.27254(16) 0.32138(10) 0.0320(4) Uani 1 1 d . . . . .
C12 C 0.6589(3) 0.3868(3) 0.18680(15) 0.0238(5) Uani 1 1 d . . . . .
C17 C 0.7026(3) 0.5129(2) 0.15015(16) 0.0256(5) Uani 1 1 d . . . . .
H17 H 0.676942 0.595364 0.178150 0.031 Uiso 1 1 calc R U . . .
C8 C 0.2726(3) 0.3841(2) 0.50650(16) 0.0290(5) Uani 1 1 d . . . . .
H8 H 0.315619 0.377470 0.562352 0.035 Uiso 1 1 calc R U . . .
C13 C 0.6970(3) 0.2638(2) 0.14441(17) 0.0298(6) Uani 1 1 d . . . . .
H13 H 0.668074 0.179256 0.168721 0.036 Uiso 1 1 calc R U . . .
C10 C 0.3046(3) 0.3854(2) 0.34775(15) 0.0242(5) Uani 1 1 d . . . . .
C11 C 0.5710(3) 0.3832(2) 0.27172(15) 0.0251(5) Uani 1 1 d . . . . .
C16 C 0.7845(3) 0.5154(2) 0.07172(17) 0.0283(5) Uani 1 1 d . . . . .
H16 H 0.814067 0.599787 0.047491 0.034 Uiso 1 1 calc R U . . .
C9 C 0.3664(3) 0.3758(2) 0.43254(16) 0.0259(5) Uani 1 1 d . . . . .
H9 H 0.472121 0.363568 0.439527 0.031 Uiso 1 1 calc R U . . .
C1 C 0.3978(3) 0.3732(2) 0.26647(15) 0.0233(5) Uani 1 1 d . . . . .
C15 C 0.8224(3) 0.3927(3) 0.02927(16) 0.0302(5) Uani 1 1 d . . . . .
H15 H 0.877029 0.394655 -0.023321 0.036 Uiso 1 1 calc R U . . .
C6 C 0.0518(3) 0.4127(2) 0.41317(18) 0.0319(6) Uani 1 1 d . . . . .
H6 H -0.054037 0.424914 0.407015 0.038 Uiso 1 1 calc R U . . .
C7 C 0.1146(3) 0.4024(2) 0.49689(17) 0.0308(6) Uani 1 1 d . . . . .
H7 H 0.051403 0.407814 0.546160 0.037 Uiso 1 1 calc R U . . .
C14 C 0.7782(3) 0.2672(2) 0.06587(18) 0.0320(6) Uani 1 1 d . . . . .
H14 H 0.803089 0.184795 0.037543 0.038 Uiso 1 1 calc R U . . .
C5 C 0.1432(3) 0.4050(2) 0.33860(16) 0.0272(5) Uani 1 1 d . . . . .
C2 C 0.3299(3) 0.3462(2) 0.18919(16) 0.0275(5) Uani 1 1 d . . . . .
H2 H 0.390691 0.337517 0.139129 0.033 Uiso 1 1 calc R U . . .
C3 C 0.1584(3) 0.3294(3) 0.18118(18) 0.0344(6) Uani 1 1 d . . . . .
H3A H 0.130661 0.233378 0.191383 0.041 Uiso 1 1 calc R U . . .
H3B H 0.125979 0.354173 0.122205 0.041 Uiso 1 1 calc R U . . .
C4 C 0.0770(3) 0.4211(3) 0.24743(18) 0.0352(6) Uani 1 1 d . . . . .
H4A H 0.086255 0.517054 0.229217 0.042 Uiso 1 1 calc R U . . .
H4B H -0.031751 0.397712 0.248587 0.042 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
F1 C11 1.387(3) . ?
F2 C11 1.391(3) . ?
C12 C13 1.390(3) . ?
C12 C17 1.391(3) . ?
C12 C11 1.500(3) . ?
C17 C16 1.388(4) . ?
C17 H17 0.9300 . ?
C8 C7 1.389(4) . ?
C8 C9 1.391(3) . ?
C8 H8 0.9300 . ?
C13 C14 1.387(4) . ?
C13 H13 0.9300 . ?
C10 C9 1.400(3) . ?
C10 C5 1.419(3) . ?
C10 C1 1.482(3) . ?
C11 C1 1.507(3) . ?
C16 C15 1.388(4) . ?
C16 H16 0.9300 . ?
C9 H9 0.9300 . ?
C1 C2 1.341(3) . ?
C15 C14 1.387(4) . ?
C15 H15 0.9300 . ?
C6 C5 1.386(4) . ?
C6 C7 1.388(4) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C14 H14 0.9300 . ?
C5 C4 1.509(4) . ?
C2 C3 1.500(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.515(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?

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
C13 C12 C17 119.8(2) . . ?
C13 C12 C11 120.0(2) . . ?
C17 C12 C11 120.2(2) . . ?
C16 C17 C12 119.9(2) . . ?
C16 C17 H17 120.0 . . ?
C12 C17 H17 120.0 . . ?
C7 C8 C9 120.0(2) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C14 C13 C12 120.0(2) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C9 C10 C5 118.5(2) . . ?
C9 C10 C1 123.6(2) . . ?
C5 C10 C1 117.8(2) . . ?
F1 C11 F2 103.96(17) . . ?
F1 C11 C12 108.78(18) . . ?
F2 C11 C12 108.22(19) . . ?
F1 C11 C1 108.9(2) . . ?
F2 C11 C1 108.59(18) . . ?
C12 C11 C1 117.5(2) . . ?
C15 C16 C17 120.4(2) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C8 C9 C10 121.1(2) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 H9 119.4 . . ?
C2 C1 C10 120.5(2) . . ?
C2 C1 C11 119.8(2) . . ?
C10 C1 C11 119.6(2) . . ?
C14 C15 C16 119.5(2) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C5 C6 C7 121.5(2) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 H6 119.2 . . ?
C6 C7 C8 119.5(2) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 H7 120.2 . . ?
C13 C14 C15 120.4(2) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C6 C5 C10 119.4(2) . . ?
C6 C5 C4 122.0(2) . . ?
C10 C5 C4 118.6(2) . . ?
C1 C2 C3 121.8(2) . . ?
C1 C2 H2 119.1 . . ?
C3 C2 H2 119.1 . . ?
C2 C3 C4 110.2(2) . . ?
C2 C3 H3A 109.6 . . ?
C4 C3 H3A 109.6 . . ?
C2 C3 H3B 109.6 . . ?
C4 C3 H3B 109.6 . . ?
H3A C3 H3B 108.1 . . ?
C5 C4 C3 112.0(2) . . ?
C5 C4 H4A 109.2 . . ?
C3 C4 H4A 109.2 . . ?
C5 C4 H4B 109.2 . . ?
C3 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?

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
C13 C12 C17 C16 -0.3(3) . . . . ?
C11 C12 C17 C16 179.7(2) . . . . ?
C17 C12 C13 C14 0.0(4) . . . . ?
C11 C12 C13 C14 180.0(2) . . . . ?
C13 C12 C11 F1 151.2(2) . . . . ?
C17 C12 C11 F1 -28.8(3) . . . . ?
C13 C12 C11 F2 38.8(3) . . . . ?
C17 C12 C11 F2 -141.2(2) . . . . ?
C13 C12 C11 C1 -84.5(3) . . . . ?
C17 C12 C11 C1 95.5(3) . . . . ?
C12 C17 C16 C15 0.4(4) . . . . ?
C7 C8 C9 C10 0.0(3) . . . . ?
C5 C10 C9 C8 0.4(3) . . . . ?
C1 C10 C9 C8 -178.2(2) . . . . ?
C9 C10 C1 C2 162.0(2) . . . . ?
C5 C10 C1 C2 -16.6(3) . . . . ?
C9 C10 C1 C11 -14.5(3) . . . . ?
C5 C10 C1 C11 166.9(2) . . . . ?
F1 C11 C1 C2 134.7(2) . . . . ?
F2 C11 C1 C2 -112.7(2) . . . . ?
C12 C11 C1 C2 10.5(3) . . . . ?
F1 C11 C1 C10 -48.8(3) . . . . ?
F2 C11 C1 C10 63.8(3) . . . . ?
C12 C11 C1 C10 -173.06(18) . . . . ?
C17 C16 C15 C14 -0.1(4) . . . . ?
C5 C6 C7 C8 0.0(4) . . . . ?
C9 C8 C7 C6 -0.2(4) . . . . ?
C12 C13 C14 C15 0.3(4) . . . . ?
C16 C15 C14 C13 -0.2(4) . . . . ?
C7 C6 C5 C10 0.4(3) . . . . ?
C7 C6 C5 C4 -177.8(2) . . . . ?
C9 C10 C5 C6 -0.6(3) . . . . ?
C1 C10 C5 C6 178.1(2) . . . . ?
C9 C10 C5 C4 177.6(2) . . . . ?
C1 C10 C5 C4 -3.7(3) . . . . ?
C10 C1 C2 C3 1.0(4) . . . . ?
C11 C1 C2 C3 177.4(2) . . . . ?
C1 C2 C3 C4 32.3(3) . . . . ?
C6 C5 C4 C3 -144.9(2) . . . . ?
C10 C5 C4 C3 36.9(3) . . . . ?
C2 C3 C4 C5 -49.2(3) . . . . ?

