data_x1310009
_audit_creation_date              2013-11-06
_audit_creation_method
;
Olex2 1.2
(compiled 2013.09.17 svn.r2790 for OlexSys, GUI svn.r4601)
;
_publ_contact_author_address      ?
_publ_contact_author_email        ?
_publ_contact_author_name         ''
_publ_contact_author_phone        ?
_chemical_name_common             ?
_chemical_name_systematic
;
 ? 
;
_chemical_formula_moiety          'C17 H15 Br F3 N O3'
_chemical_formula_sum             'C17 H15 Br F3 N O3'
_chemical_formula_weight          418.21
_chemical_absolute_configuration  ad
_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'
 'Br' 'Br' -0.6763 1.2805
 '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'
 'N' 'N' 0.0311 0.0180 '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'

_space_group_crystal_system       'monoclinic'
_space_group_IT_number            4
_space_group_name_H-M_alt         'P 1 21 1'
_space_group_name_Hall            'P 2yb'
loop_
  _space_group_symop_id
  _space_group_symop_operation_xyz
 1 'x, y, z'
 2 '-x, y+1/2, -z'

_cell_length_a                    9.0685(4)
_cell_length_b                    9.5467(4)
_cell_length_c                    10.5065(5)
_cell_angle_alpha                 90.00
_cell_angle_beta                  107.5626(17)
_cell_angle_gamma                 90.00
_cell_volume                      867.19(7)
_cell_formula_units_Z             2
_cell_measurement_reflns_used     9782
_cell_measurement_temperature     100(2)
_cell_measurement_theta_max       70.10
_cell_measurement_theta_min       4.41
_exptl_absorpt_coefficient_mu     3.671
_exptl_absorpt_correction_T_max   0.6766
_exptl_absorpt_correction_T_min   0.4089
_exptl_absorpt_correction_type    numerical
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0604 before and 0.0506 after correction.
The Ratio of minimum to maximum transmission is 0.6043.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour             'clear colourless'
_exptl_crystal_colour_lustre      clear
_exptl_crystal_colour_primary     colourless
_exptl_crystal_density_diffrn     1.602
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_description        block
_exptl_crystal_F_000              420
_exptl_crystal_size_max           0.247
_exptl_crystal_size_mid           0.213
_exptl_crystal_size_min           0.091
_exptl_special_details
;
 ? 
;
_diffrn_reflns_av_R_equivalents   0.0271
_diffrn_reflns_av_unetI/netI      0.0175
_diffrn_reflns_limit_h_max        11
_diffrn_reflns_limit_h_min        -11
_diffrn_reflns_limit_k_max        11
_diffrn_reflns_limit_k_min        -11
_diffrn_reflns_limit_l_max        10
_diffrn_reflns_limit_l_min        -12
_diffrn_reflns_number             26165
_diffrn_reflns_theta_full         70.09
_diffrn_reflns_theta_max          70.09
_diffrn_reflns_theta_min          4.41
_diffrn_ambient_temperature       100.15
_diffrn_detector_area_resol_mean  ?
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type   'Bruker APEX-II CCD'
_diffrn_measurement_method        '\f and \w scans'
_diffrn_radiation_monochromator   graphite
_diffrn_radiation_type            CuK\a
_diffrn_radiation_wavelength      1.54178
_diffrn_source                    'fine-focus sealed tube'
_diffrn_standards_number          0
_reflns_number_gt                 3183
_reflns_number_total              3201
_reflns_threshold_expression      >2sigma(I)
_computing_cell_refinement        ?
_computing_data_collection        ?
_computing_data_reduction         ?
_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
;
SHELX, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
'L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard, H. Puschmann, in preparation (2013)'
_refine_diff_density_max          0.267
_refine_diff_density_min          -0.260
_refine_diff_density_rms          0.046
_refine_ls_abs_structure_details  'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack    0.009(10)
_refine_ls_extinction_coef        ?
_refine_ls_extinction_method      none
_refine_ls_goodness_of_fit_ref    1.087
_refine_ls_hydrogen_treatment     mixed
_refine_ls_matrix_type            full
_refine_ls_number_parameters      230
_refine_ls_number_reflns          3201
_refine_ls_number_restraints      1
_refine_ls_R_factor_all           0.0178
_refine_ls_R_factor_gt            0.0177
_refine_ls_restrained_S_all       1.087
_refine_ls_shift/su_max           0.001
_refine_ls_shift/su_mean          0.000
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0319P)^2^+0.0645P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme       calc
_refine_ls_wR_factor_gt           0.0462
_refine_ls_wR_factor_ref          0.0463
_refine_special_details
;
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F^2^, conventional R-factors R are based 
 on F, with F set to zero for negative F^2^. The threshold expression of 
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ 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. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7), C9(H9), C16(H16)
2.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3A), C5(H5), C6(H6), C11(H11), C12(H12), C13(H13), C14(H14),
 C15(H15)
;
_atom_sites_solution_hydrogens    geom
_atom_sites_solution_primary      iterative
_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
 Br1 Br -0.465835(16) -0.68733(2) -0.017717(15) 0.02330(6) Uani 1 1 d . . .
 F1 F -0.14976(12) -1.48572(11) 0.41847(10) 0.0242(2) Uani 1 1 d . . .
 F2 F -0.29626(13) -1.44065(11) 0.21961(11) 0.0263(2) Uani 1 1 d . . .
 F3 F -0.35326(13) -1.35898(12) 0.39064(12) 0.0298(3) Uani 1 1 d . . .
 O1 O 0.17862(17) -0.92736(16) 0.05368(15) 0.0322(3) Uani 1 1 d . . .
 O2 O 0.31466(16) -0.94410(15) 0.26063(14) 0.0317(3) Uani 1 1 d . . .
 O3 O -0.07285(14) -1.20563(15) 0.46833(11) 0.0199(3) Uani 1 1 d . . .
 H3 H -0.134(3) -1.169(4) 0.497(3) 0.047(8) Uiso 1 1 d . . .
 N1 N 0.22373(16) -0.99137(16) 0.15865(15) 0.0199(3) Uani 1 1 d . . .
 C1 C -0.30891(18) -0.82001(16) 0.06203(17) 0.0173(3) Uani 1 1 d . . .
 C2 C -0.2132(2) -0.79592(18) 0.19037(18) 0.0209(3) Uani 1 1 d . . .
 H2 H -0.2247 -0.7138 0.2376 0.025 Uiso 1 1 calc R . .
 C3 C -0.0999(2) -0.89423(18) 0.24870(17) 0.0190(3) Uani 1 1 d . . .
 H3A H -0.0325 -0.8783 0.3362 0.023 Uiso 1 1 calc R . .
 C4 C -0.08367(18) -1.01563(16) 0.18086(16) 0.0149(3) Uani 1 1 d . . .
 C5 C -0.18206(18) -1.03680(17) 0.05083(16) 0.0155(3) Uani 1 1 d . . .
 H5 H -0.1716 -1.1190 0.0033 0.019 Uiso 1 1 calc R . .
 C6 C -0.29474(19) -0.93846(17) -0.00899(17) 0.0165(3) Uani 1 1 d . . .
 H6 H -0.3609 -0.9525 -0.0973 0.020 Uiso 1 1 calc R . .
 C7 C 0.0407(2) -1.12093(17) 0.24666(17) 0.0162(3) Uani 1 1 d . . .
 H7 H 0.0972 -1.0855 0.3379 0.019 Uiso 1 1 calc R . .
 C8 C 0.15804(19) -1.13387(18) 0.16720(17) 0.0183(3) Uani 1 1 d . . .
 H8A H 0.2418 -1.1996 0.2127 0.022 Uiso 1 1 calc R . .
 H8B H 0.1061 -1.1703 0.0765 0.022 Uiso 1 1 calc R . .
 C9 C -0.0247(2) -1.26841(17) 0.26192(17) 0.0159(3) Uani 1 1 d . . .
 H9 H -0.0795 -1.3041 0.1704 0.019 Uiso 1 1 calc R . .
 C10 C 0.10452(19) -1.37108(17) 0.32683(17) 0.0165(3) Uani 1 1 d . . .
 C11 C 0.2177(2) -1.3412(2) 0.44779(19) 0.0232(4) Uani 1 1 d . . .
 H11 H 0.2116 -1.2569 0.4940 0.028 Uiso 1 1 calc R . .
 C12 C 0.3382(2) -1.4335(2) 0.5005(2) 0.0309(4) Uani 1 1 d . . .
 H12 H 0.4142 -1.4122 0.5827 0.037 Uiso 1 1 calc R . .
 C13 C 0.3491(2) -1.5573(2) 0.4340(2) 0.0324(5) Uani 1 1 d . . .
 H13 H 0.4331 -1.6196 0.4698 0.039 Uiso 1 1 calc R . .
 C14 C 0.2369(3) -1.5893(2) 0.3155(2) 0.0296(4) Uani 1 1 d . . .
 H14 H 0.2428 -1.6744 0.2705 0.035 Uiso 1 1 calc R . .
 C15 C 0.1151(2) -1.49644(18) 0.26220(18) 0.0220(3) Uani 1 1 d . . .
 H15 H 0.0384 -1.5190 0.1808 0.026 Uiso 1 1 calc R . .
 C16 C -0.14571(18) -1.25112(17) 0.33663(16) 0.0149(3) Uani 1 1 d . . .
 H16 H -0.2212 -1.1775 0.2900 0.018 Uiso 1 1 calc R . .
 C17 C -0.2351(2) -1.38498(18) 0.34172(17) 0.0187(3) Uani 1 1 d . . .

loop_
  _atom_site_aniso_label
  _atom_site_aniso_U_11
  _atom_site_aniso_U_22
  _atom_site_aniso_U_33
  _atom_site_aniso_U_23
  _atom_site_aniso_U_13
  _atom_site_aniso_U_12
 Br1 0.01901(9) 0.01798(8) 0.02953(9) 0.00035(8) 0.00223(6) 0.00576(8)
 F1 0.0267(5) 0.0181(5) 0.0267(5) 0.0080(4) 0.0063(4) 0.0015(4)
 F2 0.0294(6) 0.0215(5) 0.0234(5) -0.0029(4) 0.0009(4) -0.0068(4)
 F3 0.0265(6) 0.0240(5) 0.0458(7) 0.0006(5) 0.0211(5) -0.0029(4)
 O1 0.0327(8) 0.0318(7) 0.0319(8) 0.0158(6) 0.0095(6) 0.0000(6)
 O2 0.0288(8) 0.0280(7) 0.0333(8) -0.0016(6) 0.0018(6) -0.0088(6)
 O3 0.0222(5) 0.0231(7) 0.0153(5) -0.0050(5) 0.0070(4) -0.0004(5)
 N1 0.0166(7) 0.0207(7) 0.0228(8) 0.0039(6) 0.0065(6) 0.0010(6)
 C1 0.0150(8) 0.0124(8) 0.0240(9) 0.0040(6) 0.0053(6) 0.0033(6)
 C2 0.0265(9) 0.0151(7) 0.0211(9) -0.0028(6) 0.0073(7) 0.0027(7)
 C3 0.0241(9) 0.0173(8) 0.0138(8) -0.0021(6) 0.0030(6) 0.0008(7)
 C4 0.0174(8) 0.0129(8) 0.0154(8) 0.0019(6) 0.0063(6) -0.0013(6)
 C5 0.0186(8) 0.0122(7) 0.0163(8) -0.0014(6) 0.0061(6) -0.0013(6)
 C6 0.0166(8) 0.0164(7) 0.0157(8) 0.0014(6) 0.0037(6) -0.0021(6)
 C7 0.0195(9) 0.0146(8) 0.0137(8) 0.0004(6) 0.0036(6) 0.0009(6)
 C8 0.0189(8) 0.0156(7) 0.0202(9) 0.0010(6) 0.0056(6) 0.0008(6)
 C9 0.0201(9) 0.0145(8) 0.0125(8) 0.0009(5) 0.0038(6) 0.0016(6)
 C10 0.0186(8) 0.0152(8) 0.0175(8) 0.0051(6) 0.0081(6) 0.0019(6)
 C11 0.0206(8) 0.0233(8) 0.0243(9) 0.0053(7) 0.0049(7) 0.0011(7)
 C12 0.0192(9) 0.0356(11) 0.0349(11) 0.0150(8) 0.0034(7) 0.0014(8)
 C13 0.0252(10) 0.0294(10) 0.0486(13) 0.0219(9) 0.0204(9) 0.0126(8)
 C14 0.0391(11) 0.0188(8) 0.0409(12) 0.0100(8) 0.0273(9) 0.0118(8)
 C15 0.0294(9) 0.0172(8) 0.0234(9) 0.0043(6) 0.0139(7) 0.0039(7)
 C16 0.0175(8) 0.0127(7) 0.0139(8) -0.0011(6) 0.0037(6) -0.0008(6)
 C17 0.0192(8) 0.0160(8) 0.0203(9) 0.0020(6) 0.0051(6) 0.0009(6)

_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 1.9005(16) . ?
 F1 C17 1.341(2) . ?
 F2 C17 1.344(2) . ?
 F3 C17 1.344(2) . ?
 O1 N1 1.218(2) . ?
 O2 N1 1.224(2) . ?
 O3 H3 0.79(3) . ?
 O3 C16 1.4099(19) . ?
 N1 C8 1.499(2) . ?
 C1 C2 1.385(2) . ?
 C1 C6 1.382(2) . ?
 C2 H2 0.9500 . ?
 C2 C3 1.390(2) . ?
 C3 H3A 0.9500 . ?
 C3 C4 1.391(2) . ?
 C4 C5 1.403(2) . ?
 C4 C7 1.513(2) . ?
 C5 H5 0.9500 . ?
 C5 C6 1.390(2) . ?
 C6 H6 0.9500 . ?
 C7 H7 1.0000 . ?
 C7 C8 1.543(2) . ?
 C7 C9 1.555(2) . ?
 C8 H8A 0.9900 . ?
 C8 H8B 0.9900 . ?
 C9 H9 1.0000 . ?
 C9 C10 1.522(2) . ?
 C9 C16 1.538(2) . ?
 C10 C11 1.401(2) . ?
 C10 C15 1.393(2) . ?
 C11 H11 0.9500 . ?
 C11 C12 1.383(3) . ?
 C12 H12 0.9500 . ?
 C12 C13 1.391(3) . ?
 C13 H13 0.9500 . ?
 C13 C14 1.383(3) . ?
 C14 H14 0.9500 . ?
 C14 C15 1.395(3) . ?
 C15 H15 0.9500 . ?
 C16 H16 1.0000 . ?
 C16 C17 1.523(2) . ?

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
 C16 O3 H3 110(2) . . ?
 O1 N1 O2 124.12(16) . . ?
 O1 N1 C8 118.59(15) . . ?
 O2 N1 C8 117.20(14) . . ?
 C2 C1 Br1 118.98(12) . . ?
 C6 C1 Br1 119.12(13) . . ?
 C6 C1 C2 121.89(15) . . ?
 C1 C2 H2 120.7 . . ?
 C1 C2 C3 118.69(16) . . ?
 C3 C2 H2 120.7 . . ?
 C2 C3 H3A 119.5 . . ?
 C2 C3 C4 120.98(16) . . ?
 C4 C3 H3A 119.5 . . ?
 C3 C4 C5 118.97(15) . . ?
 C3 C4 C7 119.91(14) . . ?
 C5 C4 C7 121.10(14) . . ?
 C4 C5 H5 119.7 . . ?
 C6 C5 C4 120.52(15) . . ?
 C6 C5 H5 119.7 . . ?
 C1 C6 C5 118.94(15) . . ?
 C1 C6 H6 120.5 . . ?
 C5 C6 H6 120.5 . . ?
 C4 C7 H7 108.0 . . ?
 C4 C7 C8 110.28(13) . . ?
 C4 C7 C9 113.18(13) . . ?
 C8 C7 H7 108.0 . . ?
 C8 C7 C9 109.29(13) . . ?
 C9 C7 H7 108.0 . . ?
 N1 C8 C7 108.14(14) . . ?
 N1 C8 H8A 110.1 . . ?
 N1 C8 H8B 110.1 . . ?
 C7 C8 H8A 110.1 . . ?
 C7 C8 H8B 110.1 . . ?
 H8A C8 H8B 108.4 . . ?
 C7 C9 H9 107.7 . . ?
 C10 C9 C7 111.28(13) . . ?
 C10 C9 H9 107.7 . . ?
 C10 C9 C16 114.32(13) . . ?
 C16 C9 C7 107.98(13) . . ?
 C16 C9 H9 107.7 . . ?
 C11 C10 C9 121.98(15) . . ?
 C15 C10 C9 119.45(15) . . ?
 C15 C10 C11 118.52(16) . . ?
 C10 C11 H11 119.7 . . ?
 C12 C11 C10 120.51(18) . . ?
 C12 C11 H11 119.7 . . ?
 C11 C12 H12 119.8 . . ?
 C11 C12 C13 120.5(2) . . ?
 C13 C12 H12 119.8 . . ?
 C12 C13 H13 120.2 . . ?
 C14 C13 C12 119.66(18) . . ?
 C14 C13 H13 120.2 . . ?
 C13 C14 H14 120.0 . . ?
 C13 C14 C15 119.97(19) . . ?
 C15 C14 H14 120.0 . . ?
 C10 C15 C14 120.84(18) . . ?
 C10 C15 H15 119.6 . . ?
 C14 C15 H15 119.6 . . ?
 O3 C16 C9 109.79(13) . . ?
 O3 C16 H16 108.3 . . ?
 O3 C16 C17 108.71(13) . . ?
 C9 C16 H16 108.3 . . ?
 C17 C16 C9 113.39(13) . . ?
 C17 C16 H16 108.3 . . ?
 F1 C17 F2 106.71(14) . . ?
 F1 C17 F3 106.54(14) . . ?
 F1 C17 C16 113.96(13) . . ?
 F2 C17 C16 111.65(13) . . ?
 F3 C17 F2 106.94(13) . . ?
 F3 C17 C16 110.65(14) . . ?

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 C1 C2 C3 179.22(13) . . . . ?
 Br1 C1 C6 C5 -178.57(12) . . . . ?
 O1 N1 C8 C7 -104.05(17) . . . . ?
 O2 N1 C8 C7 72.58(18) . . . . ?
 O3 C16 C17 F1 -53.56(18) . . . . ?
 O3 C16 C17 F2 -174.54(13) . . . . ?
 O3 C16 C17 F3 66.47(17) . . . . ?
 C1 C2 C3 C4 -0.9(3) . . . . ?
 C2 C1 C6 C5 0.7(2) . . . . ?
 C2 C3 C4 C5 1.1(2) . . . . ?
 C2 C3 C4 C7 179.97(16) . . . . ?
 C3 C4 C5 C6 -0.4(2) . . . . ?
 C3 C4 C7 C8 -116.89(16) . . . . ?
 C3 C4 C7 C9 120.34(16) . . . . ?
 C4 C5 C6 C1 -0.4(2) . . . . ?
 C4 C7 C8 N1 57.16(17) . . . . ?
 C4 C7 C9 C10 179.26(14) . . . . ?
 C4 C7 C9 C16 -54.51(17) . . . . ?
 C5 C4 C7 C8 62.0(2) . . . . ?
 C5 C4 C7 C9 -60.83(19) . . . . ?
 C6 C1 C2 C3 0.0(3) . . . . ?
 C7 C4 C5 C6 -179.29(15) . . . . ?
 C7 C9 C10 C11 52.5(2) . . . . ?
 C7 C9 C10 C15 -124.91(16) . . . . ?
 C7 C9 C16 O3 -66.10(17) . . . . ?
 C7 C9 C16 C17 172.09(13) . . . . ?
 C8 C7 C9 C10 55.93(18) . . . . ?
 C8 C7 C9 C16 -177.84(13) . . . . ?
 C9 C7 C8 N1 -177.81(13) . . . . ?
 C9 C10 C11 C12 -176.53(16) . . . . ?
 C9 C10 C15 C14 176.55(16) . . . . ?
 C9 C16 C17 F1 68.86(18) . . . . ?
 C9 C16 C17 F2 -52.13(18) . . . . ?
 C9 C16 C17 F3 -171.11(14) . . . . ?
 C10 C9 C16 O3 58.33(18) . . . . ?
 C10 C9 C16 C17 -63.49(18) . . . . ?
 C10 C11 C12 C13 0.1(3) . . . . ?
 C11 C10 C15 C14 -1.0(2) . . . . ?
 C11 C12 C13 C14 -1.1(3) . . . . ?
 C12 C13 C14 C15 1.1(3) . . . . ?
 C13 C14 C15 C10 0.0(3) . . . . ?
 C15 C10 C11 C12 0.9(3) . . . . ?
 C16 C9 C10 C11 -70.1(2) . . . . ?
 C16 C9 C10 C15 112.44(17) . . . . ?