# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2014

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#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
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#  fide research purposes only. It may contain copyright material
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data_xj131024-1
_audit_creation_date             2013-11-06
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C18 H15 F3 O'
_chemical_formula_sum            'C18 H15 F3 O'
_chemical_formula_weight         304.30
_chemical_absolute_configuration unk
_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'
O O 0.0492 0.0322 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, z'
3 '-x+1/4, y+1/4, z+1/4'
4 'x+1/4, -y+1/4, z+1/4'
5 'x, y+1/2, z+1/2'
6 '-x, -y+1/2, z+1/2'
7 '-x+1/4, y+3/4, z+3/4'
8 'x+1/4, -y+3/4, z+3/4'
9 'x+1/2, y, z+1/2'
10 '-x+1/2, -y, z+1/2'
11 '-x+3/4, y+1/4, z+3/4'
12 'x+3/4, -y+1/4, z+3/4'
13 'x+1/2, y+1/2, z'
14 '-x+1/2, -y+1/2, z'
15 '-x+3/4, y+3/4, z+1/4'
16 'x+3/4, -y+3/4, z+1/4'

_cell_length_a                   38.6451(16)
_cell_length_b                   18.5006(7)
_cell_length_c                   8.3788(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5990.5(4)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    1686
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      69.2494
_cell_measurement_theta_min      4.5730
_exptl_absorpt_coefficient_mu    0.915
_exptl_absorpt_correction_T_max  0.7709
_exptl_absorpt_correction_T_min  0.7283
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ?
_exptl_crystal_F_000             2528
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.3
_exptl_special_details           
;
 ?
;
_diffrn_reflns_av_R_equivalents  0.0146
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3225
_diffrn_reflns_theta_full        69.38
_diffrn_reflns_theta_max         69.38
_diffrn_reflns_theta_min         4.58
_diffrn_ambient_temperature      290(2)
_diffrn_detector_area_resol_mean 15.9149
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Gemini S Ultra, Agilent Technologies'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                1770
_reflns_number_total             1929
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlisPro (Agilent Technologies)'
_computing_data_collection       'CrysAlisPro (Agilent Technologies)'
_computing_data_reduction        'CrysAlisPro (Agilent Technologies)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.268
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.035
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   ?
_refine_ls_extinction_coef       0.00029(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         1929
_refine_ls_number_restraints     37
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0523
_refine_ls_restrained_S_all      1.139
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0896P)²+4.6349P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1488
_refine_ls_wR_factor_ref         0.1535
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H16(0.077) H12(0.07) H15(0.077) H3(0.098) H1(0.095) H13(0.072)
 H2(0.101) H18A(0.135) H18C(0.135) H18B(0.135) H6(0.078) H8B(0.092) H8A(0.092)
 H7A(0.097) H7B(0.097)
 Fixed X: H16(0.9093) H12(0.9027) H15(0.9566) H3(0.7535) H1(0.798) H13(0.95)
 H2(0.7494) H18A(0.9838) H18C(1.0215) H18B(1.0042) H6(0.8522) H8B(0.8444)
 H8A(0.8336) H7A(0.7885) H7B(0.813)
 Fixed Y: H16(0.0503) H12(0.2632) H15(0.0439) H3(0.1794) H1(0.1216)
 H13(0.2569) H2(0.1469) H18A(0.2216) H18C(0.1925) H18B(0.2411) H6(0.1278)
 H8B(0.1967) H8A(0.1206) H7A(0.1942) H7B(0.2556)
 Fixed Z: H16(0.3496) H12(0.2698) H15(0.181) H3(0.4305) H1(0.0207) H13(0.1028)
 H2(0.1674) H18A(-0.1237) H18C(-0.0986) H18B(0.0322) H6(0.1378) H8B(0.7945)
 H8A(0.7285) H7A(0.6691) H7B(0.607)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C16 C 0.91741(9) 0.09209(18) 0.3007(6) 0.0641(10) Uani 1 1 d . . .
H16 H 0.9093 0.0503 0.3496 0.077 Uiso 1 1 calc R . .
C5 C 0.83585(8) 0.15933(17) 0.3570(5) 0.0550(9) Uani 1 1 d . . .
C12 C 0.91357(8) 0.21900(18) 0.2531(5) 0.0587(9) Uani 1 1 d . . .
H12 H 0.9027 0.2632 0.2698 0.070 Uiso 1 1 calc R . .
O1 O 0.98650(7) 0.14085(15) 0.0303(4) 0.0789(9) Uani 1 1 d . . .
C15 C 0.94583(9) 0.08810(18) 0.1994(5) 0.0638(10) Uani 1 1 d . . .
H15 H 0.9566 0.0439 0.1810 0.077 Uiso 1 1 calc R . .
C3 C 0.77350(10) 0.1699(2) 0.3722(7) 0.0815(13) Uani 1 1 d . . .
H3 H 0.7535 0.1794 0.4305 0.098 Uiso 1 1 calc R . .
C14 C 0.95810(8) 0.1502(2) 0.1260(5) 0.0592(9) Uani 1 1 d . . .
C9 C 0.87179(10) 0.16785(19) 0.5956(5) 0.0635(10) Uani 1 1 d . A .
C11 C 0.90104(8) 0.15742(17) 0.3297(4) 0.0538(8) Uani 1 1 d . . .
C10 C 0.87008(8) 0.16198(18) 0.4350(4) 0.0534(8) Uani 1 1 d . . .
C1 C 0.80010(11) 0.1347(2) 0.1274(6) 0.0792(12) Uani 1 1 d . . .
H1 H 0.7980 0.1216 0.0207 0.095 Uiso 1 1 calc R . .
C4 C 0.80591(9) 0.17584(19) 0.4450(6) 0.0648(10) Uani 1 1 d . . .
C13 C 0.94190(8) 0.21526(18) 0.1526(5) 0.0601(9) Uani 1 1 d . . .
H13 H 0.9500 0.2569 0.1028 0.072 Uiso 1 1 calc R . .
C2 C 0.77108(11) 0.1500(3) 0.2152(7) 0.0845(14) Uani 1 1 d . . .
H2 H 0.7494 0.1469 0.1674 0.101 Uiso 1 1 calc R . .
C17 C 0.90484(13) 0.1706(3) 0.6851(6) 0.0835(13) Uani 1 1 d . . .
C18 C 1.00014(12) 0.2043(2) -0.0463(7) 0.0902(14) Uani 1 1 d . . .
H18A H 0.9838 0.2216 -0.1237 0.135 Uiso 1 1 calc R . .
H18C H 1.0215 0.1925 -0.0986 0.135 Uiso 1 1 calc R . .
H18B H 1.0042 0.2411 0.0322 0.135 Uiso 1 1 calc R . .
C6 C 0.83256(10) 0.1388(2) 0.1974(5) 0.0648(9) Uani 1 1 d . . .
H6 H 0.8522 0.1278 0.1378 0.078 Uiso 1 1 calc R . .
C8 C 0.83971(11) 0.1695(3) 0.6979(5) 0.0766(12) Uani 1 1 d . . .
H8B H 0.8444 0.1967 0.7945 0.092 Uiso 1 1 calc R A .
H8A H 0.8336 0.1206 0.7285 0.092 Uiso 1 1 calc R . .
C7 C 0.80964(11) 0.2037(3) 0.6105(6) 0.0811(12) Uani 1 1 d . A .
H7A H 0.7885 0.1942 0.6691 0.097 Uiso 1 1 calc R . .
H7B H 0.8130 0.2556 0.6070 0.097 Uiso 1 1 calc R . .
F3 F 0.90339(14) 0.1305(4) 0.8185(7) 0.1185(17) Uani 0.648(4) 1 d PU A 2
F1 F 0.93337(13) 0.1534(5) 0.6154(8) 0.1226(18) Uani 0.648(4) 1 d PU A 2
F2 F 0.90944(18) 0.2362(4) 0.7480(11) 0.147(2) Uani 0.648(4) 1 d PU A 2
F1' F 0.9273(2) 0.2192(8) 0.6244(14) 0.1226(18) Uani 0.352(4) 1 d PU A 1
F3' F 0.9247(3) 0.1093(7) 0.6546(14) 0.1185(17) Uani 0.352(4) 1 d PU A 1
F2' F 0.9019(3) 0.1815(8) 0.832(2) 0.147(2) Uani 0.352(4) 1 d PU A 1


_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
C16 H16 0.9300 . ?
C16 C15 1.390(5) . ?
C16 C11 1.386(5) . ?
C5 C10 1.476(5) . ?
C5 C4 1.406(5) . ?
C5 C6 1.396(6) . ?
C12 H12 0.9300 . ?
C12 C11 1.395(5) . ?
C12 C13 1.383(5) . ?
O1 C14 1.370(4) . ?
O1 C18 1.438(5) . ?
C15 H15 0.9300 . ?
C15 C14 1.387(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.397(6) . ?
C3 C2 1.369(7) . ?
C14 C13 1.374(5) . ?
C9 C10 1.351(5) . ?
C9 C17 1.482(6) . ?
C9 C8 1.508(5) . ?
C11 C10 1.489(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.371(7) . ?
C1 C6 1.387(5) . ?
C4 C7 1.486(7) . ?
C13 H13 0.9300 . ?
C2 H2 0.9300 . ?
C17 F3 1.343(7) . ?
C17 F1 1.288(8) . ?
C17 F2 1.335(8) . ?
C17 F1' 1.351(13) . ?
C17 F3' 1.393(13) . ?
C17 F2' 1.252(16) . ?
C18 H18A 0.9600 . ?
C18 H18C 0.9600 . ?
C18 H18B 0.9600 . ?
C6 H6 0.9300 . ?
C8 H8B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 C7 1.512(7) . ?
C7 H7A 0.9700 . ?
C7 H7B 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
C15 C16 H16 119.5 . . ?
C11 C16 H16 119.5 . . ?
C11 C16 C15 121.0(3) . . ?
C4 C5 C10 119.9(4) . . ?
C6 C5 C10 121.0(3) . . ?
C6 C5 C4 119.1(3) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C13 C12 C11 121.0(3) . . ?
C14 O1 C18 116.8(3) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 C16 119.8(3) . . ?
C14 C15 H15 120.1 . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.1(4) . . ?
O1 C14 C15 115.4(3) . . ?
O1 C14 C13 124.8(3) . . ?
C13 C14 C15 119.8(3) . . ?
C10 C9 C17 123.3(4) . . ?
C10 C9 C8 121.8(4) . . ?
C17 C9 C8 114.8(4) . . ?
C16 C11 C12 118.2(3) . . ?
C16 C11 C10 121.4(3) . . ?
C12 C11 C10 120.4(3) . . ?
C5 C10 C11 117.1(3) . . ?
C9 C10 C5 119.2(3) . . ?
C9 C10 C11 123.7(3) . . ?
C2 C1 H1 119.9 . . ?
C2 C1 C6 120.1(5) . . ?
C6 C1 H1 119.9 . . ?
C5 C4 C7 119.0(3) . . ?
C3 C4 C5 119.4(4) . . ?
C3 C4 C7 121.4(4) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.2(3) . . ?
C14 C13 H13 119.9 . . ?
C3 C2 C1 121.0(4) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
F3 C17 C9 111.5(5) . . ?
F3 C17 F1' 135.1(6) . . ?
F3 C17 F3' 74.1(6) . . ?
F1 C17 C9 120.0(5) . . ?
F1 C17 F3 106.1(6) . . ?
F1 C17 F2 106.9(6) . . ?
F1 C17 F1' 56.1(6) . . ?
F1 C17 F3' 40.8(5) . . ?
F2 C17 C9 110.2(5) . . ?
F2 C17 F3 100.3(6) . . ?
F2 C17 F1' 57.1(6) . . ?
F2 C17 F3' 137.6(7) . . ?
F1' C17 C9 112.8(6) . . ?
F1' C17 F3' 96.7(8) . . ?
F3' C17 C9 110.8(6) . . ?
F2' C17 C9 115.2(8) . . ?
F2' C17 F3 42.9(7) . . ?
F2' C17 F1 124.3(8) . . ?
F2' C17 F2 58.5(8) . . ?
F2' C17 F1' 108.7(9) . . ?
F2' C17 F3' 111.2(9) . . ?
O1 C18 H18A 109.5 . . ?
O1 C18 H18C 109.5 . . ?
O1 C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18C C18 H18B 109.5 . . ?
C5 C6 H6 119.9 . . ?
C1 C6 C5 120.2(4) . . ?
C1 C6 H6 119.9 . . ?
C9 C8 H8B 109.3 . . ?
C9 C8 H8A 109.3 . . ?
C9 C8 C7 111.4(4) . . ?
H8B C8 H8A 108.0 . . ?
C7 C8 H8B 109.3 . . ?
C7 C8 H8A 109.3 . . ?
C4 C7 C8 112.4(3) . . ?
C4 C7 H7A 109.1 . . ?
C4 C7 H7B 109.1 . . ?
C8 C7 H7A 109.1 . . ?
C8 C7 H7B 109.1 . . ?
H7A C7 H7B 107.8 . . ?

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
C16 C15 C14 O1 179.1(4) . . . . ?
C16 C15 C14 C13 -0.6(6) . . . . ?
C16 C11 C10 C5 -94.9(4) . . . . ?
C16 C11 C10 C9 84.7(5) . . . . ?
C5 C4 C7 C8 -35.9(5) . . . . ?
C12 C11 C10 C5 82.8(4) . . . . ?
C12 C11 C10 C9 -97.6(5) . . . . ?
O1 C14 C13 C12 -179.2(4) . . . . ?
C15 C16 C11 C12 0.8(6) . . . . ?
C15 C16 C11 C10 178.6(4) . . . . ?
C15 C14 C13 C12 0.5(6) . . . . ?
C3 C4 C7 C8 147.9(4) . . . . ?
C9 C8 C7 C4 46.0(5) . . . . ?
C11 C16 C15 C14 0.0(6) . . . . ?
C11 C12 C13 C14 0.3(6) . . . . ?
C10 C5 C4 C3 -177.0(3) . . . . ?
C10 C5 C4 C7 6.8(5) . . . . ?
C10 C5 C6 C1 178.2(3) . . . . ?
C10 C9 C17 F3 -138.3(5) . . . . ?
C10 C9 C17 F1 -13.5(9) . . . . ?
C10 C9 C17 F2 111.1(6) . . . . ?
C10 C9 C17 F1' 49.3(9) . . . . ?
C10 C9 C17 F3' -57.8(8) . . . . ?
C10 C9 C17 F2' 174.9(9) . . . . ?
C10 C9 C8 C7 -30.9(6) . . . . ?
C4 C5 C10 C9 11.4(5) . . . . ?
C4 C5 C10 C11 -169.0(3) . . . . ?
C4 C5 C6 C1 -0.1(5) . . . . ?
C4 C3 C2 C1 0.9(7) . . . . ?
C13 C12 C11 C16 -0.9(5) . . . . ?
C13 C12 C11 C10 -178.7(3) . . . . ?
C2 C3 C4 C5 -1.8(6) . . . . ?
C2 C3 C4 C7 174.4(4) . . . . ?
C2 C1 C6 C5 -0.8(6) . . . . ?
C17 C9 C10 C5 179.7(4) . . . . ?
C17 C9 C10 C11 0.1(6) . . . . ?
C17 C9 C8 C7 151.1(4) . . . . ?
C18 O1 C14 C15 -179.3(4) . . . . ?
C18 O1 C14 C13 0.3(6) . . . . ?
C6 C5 C10 C9 -166.9(4) . . . . ?
C6 C5 C10 C11 12.7(5) . . . . ?
C6 C5 C4 C3 1.4(5) . . . . ?
C6 C5 C4 C7 -174.9(4) . . . . ?
C6 C1 C2 C3 0.4(7) . . . . ?
C8 C9 C10 C5 1.9(6) . . . . ?
C8 C9 C10 C11 -177.7(3) . . . . ?
C8 C9 C17 F3 39.6(7) . . . . ?
C8 C9 C17 F1 164.4(6) . . . . ?
C8 C9 C17 F2 -70.9(7) . . . . ?
C8 C9 C17 F1' -132.7(8) . . . . ?
C8 C9 C17 F3' 120.1(7) . . . . ?
C8 C9 C17 F2' -7.2(11) . . . . ?

_database_code_depnum_ccdc_archive 'CCDC 1015427'
