 
data_jk89a
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C14 H12 F3 N O3'
_chemical_formula_weight          299.25
 
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'
 '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'
 
_symmetry_cell_setting            TRICLINIC
_symmetry_space_group_name_H-M    'P-1'
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, -z'
 
_cell_length_a                    9.8661(2)
_cell_length_b                    12.1391(3)
_cell_length_c                    12.6797(3)
_cell_angle_alpha                 74.046(2)
_cell_angle_beta                  77.445(2)
_cell_angle_gamma                 67.218(2)
_cell_volume                      1335.61(5)
_cell_formula_units_Z             4
_cell_measurement_temperature     296(2)
_cell_measurement_reflns_used     6201
_cell_measurement_theta_min       4.04
_cell_measurement_theta_max       72.69
 
_exptl_crystal_description        PRISM
_exptl_crystal_colour             COLORLESS
_exptl_crystal_size_max           .18
_exptl_crystal_size_mid           .16
_exptl_crystal_size_min           .16
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.488
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              616
_exptl_absorpt_coefficient_mu     1.152

 
_exptl_special_details
;
 ?
;
 
_diffrn_detector                   'Pilatus100K'
_diffrn_detector_type              'STOE'
_diffrn_detector_area_resol_mean   5.81
_diffrn_source           'Cu GeniX 3D'
_diffrn_source_voltage             50
_diffrn_source_current             0.600
_diffrn_source_power               0.030
_diffrn_radiation_type             'Cu K\a'
_diffrn_radiation_wavelength       1.54186
_diffrn_radiation_monochromator    'none'
_diffrn_radiation_polarisn_norm    0
_diffrn_radiation_collimation      'focusing mirrors'
_diffrn_ambient_temperature        293
_diffrn_measurement_method         'rotation method'
_diffrn_measurement_details
; 2687 frames, detector distance = 60 mm
;

_diffrn_reflns_number             6122
_diffrn_reflns_av_R_equivalents   0.0889
_diffrn_reflns_av_sigmaI/netI     0.0865
_diffrn_reflns_limit_h_min        -12
_diffrn_reflns_limit_h_max        9
_diffrn_reflns_limit_k_min        -14
_diffrn_reflns_limit_k_max        14
_diffrn_reflns_limit_l_min        -13
_diffrn_reflns_limit_l_max        15
_diffrn_reflns_theta_min          3.65
_diffrn_reflns_theta_max          70.00
_reflns_number_total              4734
_reflns_number_gt                 1611
_reflns_threshold_expression      >2sigma(I)
 
_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
 
_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.
;
 
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
 'calc w=1/[σ²(Fo²)+(0.0630P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      SHELXL
_refine_ls_extinction_coef        0.0017(2)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_number_reflns          4734
_refine_ls_number_parameters      530
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.1014
_refine_ls_R_factor_gt            0.0422
_refine_ls_wR_factor_ref          0.1203
_refine_ls_wR_factor_gt           0.1033
_refine_ls_goodness_of_fit_ref    0.701
_refine_ls_restrained_S_all       0.701
_refine_ls_shift/su_max           0.354
_refine_ls_shift/su_mean          0.043
 
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
O1 O 0.5972(3) 0.3981(3) 0.2307(3) 0.0702(10) Uani 1 1 d . . .
O2 O 0.6019(4) 0.6025(3) 0.2576(3) 0.0721(9) Uani 1 1 d . . .
O3 O 0.5667(5) 1.0350(3) 0.0974(3) 0.1085(14) Uani 1 1 d . . .
N1 N 0.6457(5) 0.8425(4) 0.2016(4) 0.0731(12) Uani 1 1 d . . .
C1 C 0.4827(5) 0.4725(4) 0.1788(3) 0.0553(12) Uani 1 1 d . . .
C2 C 0.4273(5) 0.5986(4) 0.1635(4) 0.0572(12) Uani 1 1 d . . .
C3 C 0.2967(6) 0.6486(4) 0.0986(4) 0.0622(14) Uani 1 1 d . . .
C4 C 0.1937(6) 0.5228(6) 0.0197(4) 0.0710(15) Uani 1 1 d . . .
C5 C 0.2094(6) 0.4073(6) 0.0124(5) 0.0780(16) Uani 1 1 d . . .
C6 C 0.3168(6) 0.3040(5) 0.0623(4) 0.0723(15) Uani 1 1 d . . .
C7 C 0.4131(6) 0.3160(5) 0.1195(4) 0.0645(14) Uani 1 1 d . . .
C8 C 0.3976(5) 0.4315(4) 0.1274(4) 0.0562(12) Uani 1 1 d . . .
C9 C 0.2880(5) 0.5360(4) 0.0781(3) 0.0601(13) Uani 1 1 d . . .
C10 C 0.4882(5) 0.6612(4) 0.2060(4) 0.0614(13) Uani 1 1 d . . .
C11 C 0.4238(7) 0.7973(5) 0.1926(5) 0.0717(16) Uani 1 1 d . . .
C12 C 0.4960(7) 0.8476(5) 0.2537(5) 0.0821(18) Uani 1 1 d . . .
C13 C 0.6629(6) 0.9395(5) 0.1288(4) 0.0719(15) Uani 1 1 d . . .
C14 C 0.8230(8) 0.9253(6) 0.0842(6) 0.0886(19) Uani 1 1 d . . .
F1 F 0.8300(15) 0.9412(19) -0.0155(12) 0.173(6) Uani 0.50 1 d P . .
F2 F 0.9066(10) 0.8124(8) 0.0537(9) 0.100(3) Uani 0.50 1 d P . .
F3 F 0.8998(10) 0.9311(15) 0.1533(9) 0.126(4) Uani 0.50 1 d P . .
F4 F 0.8377(14) 1.0309(11) 0.0901(17) 0.172(4) Uani 0.50 1 d P . .
F5 F 0.9143(11) 0.8423(14) 0.1264(16) 0.185(7) Uani 0.50 1 d P . .
F6 F 0.8450(11) 0.9995(12) -0.0130(12) 0.128(5) Uani 0.50 1 d P . .
O1A O 0.9030(3) 0.6008(3) 0.2692(3) 0.0681(9) Uani 1 1 d . . .
O2A O 0.8991(4) 0.3966(3) 0.2426(3) 0.0739(10) Uani 1 1 d . . .
O3A O 0.9328(5) -0.0348(3) 0.4029(4) 0.1094(14) Uani 1 1 d . . .
N1A N 0.8566(5) 0.1549(4) 0.2992(4) 0.0740(12) Uani 1 1 d . . .
C1A C 1.0161(5) 0.5278(4) 0.3217(4) 0.0575(12) Uani 1 1 d . . .
C2A C 1.0730(5) 0.4020(4) 0.3367(4) 0.0569(12) Uani 1 1 d . . .
C3A C 1.2034(6) 0.3508(5) 0.4013(4) 0.0617(14) Uani 1 1 d . . .
C4A C 1.3060(6) 0.4767(6) 0.4794(5) 0.0731(16) Uani 1 1 d . . .
C5A C 1.2913(6) 0.5922(6) 0.4871(4) 0.0778(17) Uani 1 1 d . . .
C6A C 1.1829(6) 0.6955(5) 0.4383(5) 0.0723(15) Uani 1 1 d . . .
C7A C 1.0867(6) 0.6847(5) 0.3800(4) 0.0637(13) Uani 1 1 d . . .
C8A C 1.1019(5) 0.5690(4) 0.3731(4) 0.0575(12) Uani 1 1 d . . .
C9A C 1.2109(5) 0.4642(4) 0.4218(4) 0.0599(13) Uani 1 1 d . . .
C10A C 1.0118(5) 0.3389(4) 0.2945(4) 0.0606(13) Uani 1 1 d . . .
C11A C 1.0770(7) 0.2030(5) 0.3069(5) 0.0694(15) Uani 1 1 d . . .
C12A C 1.0030(7) 0.1528(6) 0.2474(5) 0.0787(17) Uani 1 1 d . . .
C13A C 0.8343(7) 0.0597(4) 0.3722(4) 0.0747(16) Uani 1 1 d . . .
C14A C 0.6756(7) 0.0716(6) 0.4193(6) 0.0849(17) Uani 1 1 d . . .
F1A F 0.6616(13) 0.0298(12) 0.5238(6) 0.119(4) Uani 0.50 1 d P . .
F2A F 0.617(2) 0.158(2) 0.467(2) 0.212(10) Uani 0.50 1 d P . .
F3A F 0.5937(12) 0.1074(18) 0.3383(9) 0.144(5) Uani 0.50 1 d P . .
F4A F 0.6294(19) 0.012(2) 0.3770(13) 0.169(6) Uani 0.50 1 d P . .
F5A F 0.5853(11) 0.1840(10) 0.4159(18) 0.146(7) Uani 0.50 1 d P . .
F6A F 0.6709(14) -0.0280(13) 0.477(2) 0.221(9) Uani 0.50 1 d P . .
H3 H 0.304(3) 0.716(3) 0.031(3) 0.052(9) Uiso 1 1 d . . .
H31 H 0.201(5) 0.694(4) 0.141(4) 0.074(16) Uiso 1 1 d . . .
H4 H 0.125(5) 0.597(4) -0.018(3) 0.085(15) Uiso 1 1 d . . .
H5 H 0.148(5) 0.392(4) -0.034(3) 0.081(15) Uiso 1 1 d . . .
H6 H 0.329(5) 0.221(4) 0.052(3) 0.067(13) Uiso 1 1 d . . .
H7 H 0.484(5) 0.248(4) 0.152(3) 0.065(14) Uiso 1 1 d . . .
H1 H 0.632(4) 0.465(3) 0.253(3) 0.092(11) Uiso 1 1 d . . .
H11 H 0.426(6) 0.839(4) 0.110(4) 0.095(18) Uiso 1 1 d . . .
H111 H 0.319(5) 0.817(4) 0.220(4) 0.082(16) Uiso 1 1 d . . .
H12 H 0.516(5) 0.800(4) 0.327(3) 0.076(13) Uiso 1 1 d . . .
H121 H 0.430(5) 0.934(4) 0.247(3) 0.092(14) Uiso 1 1 d . . .
H3A H 1.180(4) 0.306(3) 0.480(3) 0.071(12) Uiso 1 1 d . . .
H31A H 1.297(5) 0.305(4) 0.358(3) 0.068(14) Uiso 1 1 d . . .
H4A H 1.379(5) 0.406(4) 0.513(4) 0.081(16) Uiso 1 1 d . . .
H5A H 1.360(5) 0.596(4) 0.528(3) 0.080(14) Uiso 1 1 d . . .
H6A H 1.174(6) 0.779(5) 0.444(4) 0.099(19) Uiso 1 1 d . . .
H7A H 1.004(5) 0.759(4) 0.353(3) 0.075(14) Uiso 1 1 d . . .
H11A H 1.074(4) 0.164(3) 0.384(3) 0.063(13) Uiso 1 1 d . . .
H11B H 1.190(6) 0.183(5) 0.280(4) 0.11(2) Uiso 1 1 d . . .
H1A H 0.773(3) 0.226(2) 0.2819(17) 0.039(5) Uiso 1 1 d . . .
H12A H 1.010(5) 0.197(4) 0.165(4) 0.090(15) Uiso 1 1 d . . .
H12B H 1.058(5) 0.079(4) 0.234(3) 0.082(14) Uiso 1 1 d . . .
H2A H 0.876(6) 0.500(6) 0.226(4) 0.17(2) Uiso 1 1 d . . .
H2 H 0.73(2) 0.717(15) 0.230(13) 0.59(10) Uiso 1 1 d . . .
 
 
_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
O1 C1 1.316(4) . ?
O1 H1 1.12(4) . ?
O2 C10 1.280(5) . ?
O3 C13 1.209(6) . ?
N1 C13 1.325(6) . ?
N1 C12 1.466(7) . ?
C1 C2 1.383(6) . ?
C1 C8 1.454(6) . ?
C2 C10 1.396(6) . ?
C2 C3 1.512(6) . ?
C3 C9 1.497(6) . ?
C3 H3 1.02(3) . ?
C3 H31 1.01(5) . ?
C4 C5 1.377(7) . ?
C4 C9 1.385(6) . ?
C4 H4 0.96(5) . ?
C5 C6 1.386(7) . ?
C5 H5 1.03(4) . ?
C6 C7 1.384(6) . ?
C6 H6 1.01(4) . ?
C7 C8 1.380(6) . ?
C7 H7 0.91(4) . ?
C8 C9 1.402(6) . ?
C10 C11 1.497(6) . ?
C11 C12 1.522(7) . ?
C11 H11 1.03(5) . ?
C11 H111 0.97(5) . ?
C12 H12 0.97(4) . ?
C12 H121 0.99(4) . ?
C13 C14 1.516(8) . ?
C14 F5 1.150(10) . ?
C14 F1 1.217(14) . ?
C14 F3 1.309(9) . ?
C14 F6 1.343(12) . ?
C14 F4 1.369(10) . ?
C14 F2 1.409(10) . ?
F1 F6 0.787(18) . ?
F1 F2 1.550(19) . ?
F2 F5 1.11(2) . ?
F3 F5 1.167(16) . ?
F3 F4 1.261(13) . ?
F4 F6 1.439(17) . ?
O1A C1A 1.306(4) . ?
O2A C10A 1.274(5) . ?
O2A H2A 1.15(6) . ?
O3A C13A 1.211(6) . ?
N1A C13A 1.326(6) . ?
N1A C12A 1.445(7) . ?
N1A H1A 0.95(2) . ?
C1A C2A 1.381(6) . ?
C1A C8A 1.461(6) . ?
C2A C10A 1.400(6) . ?
C2A C3A 1.507(6) . ?
C3A C9A 1.501(6) . ?
C3A H3A 1.02(4) . ?
C3A H31A 1.00(4) . ?
C4A C5A 1.381(7) . ?
C4A C9A 1.380(6) . ?
C4A H4A 0.94(5) . ?
C5A C6A 1.386(7) . ?
C5A H5A 0.96(4) . ?
C6A C7A 1.385(6) . ?
C6A H6A 1.00(5) . ?
C7A C8A 1.380(6) . ?
C7A H7A 0.99(4) . ?
C8A C9A 1.398(6) . ?
C10A C11A 1.497(6) . ?
C11A C12A 1.520(7) . ?
C11A H11A 0.96(4) . ?
C11A H11B 1.04(6) . ?
C12A H12A 1.04(4) . ?
C12A H12B 0.89(4) . ?
C13A C14A 1.515(8) . ?
C14A F2A 1.231(16) . ?
C14A F6A 1.240(10) . ?
C14A F4A 1.264(10) . ?
C14A F1A 1.281(9) . ?
C14A F5A 1.305(13) . ?
C14A F3A 1.318(11) . ?
F1A F6A 1.01(2) . ?
F1A F2A 1.46(2) . ?
F2A F5A 0.71(2) . ?
F3A F4A 1.076(16) . ?
F3A F5A 1.499(18) . ?
F4A F6A 1.318(17) . ?
 
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
C1 O1 H1 100.7(18) . . ?
C13 N1 C12 118.9(5) . . ?
O1 C1 C2 125.9(4) . . ?
O1 C1 C8 123.6(4) . . ?
C2 C1 C8 110.5(4) . . ?
C1 C2 C10 122.0(4) . . ?
C1 C2 C3 108.8(4) . . ?
C10 C2 C3 129.2(4) . . ?
C9 C3 C2 103.1(4) . . ?
C9 C3 H3 116.6(18) . . ?
C2 C3 H3 113.9(18) . . ?
C9 C3 H31 111(3) . . ?
C2 C3 H31 113(3) . . ?
H3 C3 H31 100(3) . . ?
C5 C4 C9 119.1(5) . . ?
C5 C4 H4 124(3) . . ?
C9 C4 H4 117(3) . . ?
C4 C5 C6 121.6(5) . . ?
C4 C5 H5 123(2) . . ?
C6 C5 H5 115(2) . . ?
C7 C6 C5 119.8(6) . . ?
C7 C6 H6 120(2) . . ?
C5 C6 H6 120(2) . . ?
C8 C7 C6 118.8(5) . . ?
C8 C7 H7 122(3) . . ?
C6 C7 H7 120(3) . . ?
C7 C8 C9 121.4(5) . . ?
C7 C8 C1 131.2(4) . . ?
C9 C8 C1 107.3(4) . . ?
C4 C9 C8 119.2(5) . . ?
C4 C9 C3 130.5(4) . . ?
C8 C9 C3 110.3(4) . . ?
O2 C10 C2 120.1(4) . . ?
O2 C10 C11 118.3(5) . . ?
C2 C10 C11 121.6(4) . . ?
C10 C11 C12 113.8(5) . . ?
C10 C11 H11 110(3) . . ?
C12 C11 H11 111(3) . . ?
C10 C11 H111 107(3) . . ?
C12 C11 H111 110(3) . . ?
H11 C11 H111 105(4) . . ?
N1 C12 C11 112.6(5) . . ?
N1 C12 H12 101(3) . . ?
C11 C12 H12 115(2) . . ?
N1 C12 H121 109(3) . . ?
C11 C12 H121 103(3) . . ?
H12 C12 H121 118(4) . . ?
O3 C13 N1 127.2(6) . . ?
O3 C13 C14 118.8(6) . . ?
N1 C13 C14 114.1(5) . . ?
F5 C14 F1 116.8(13) . . ?
F5 C14 F3 56.2(9) . . ?
F1 C14 F3 136.6(10) . . ?
F5 C14 F6 124.9(10) . . ?
F1 C14 F6 35.4(9) . . ?
F3 C14 F6 108.2(8) . . ?
F5 C14 F4 109.7(10) . . ?
F1 C14 F4 99.4(9) . . ?
F3 C14 F4 56.1(7) . . ?
F6 C14 F4 64.1(7) . . ?
F5 C14 F2 50.0(12) . . ?
F1 C14 F2 72.0(10) . . ?
F3 C14 F2 103.7(8) . . ?
F6 C14 F2 98.4(9) . . ?
F4 C14 F2 140.9(8) . . ?
F5 C14 C13 118.1(8) . . ?
F1 C14 C13 105.5(8) . . ?
F3 C14 C13 115.0(7) . . ?
F6 C14 C13 115.9(7) . . ?
F4 C14 C13 105.3(7) . . ?
F2 C14 C13 113.8(6) . . ?
F6 F1 C14 81.1(19) . . ?
F6 F1 F2 123(2) . . ?
C14 F1 F2 59.8(8) . . ?
F5 F2 C14 52.8(6) . . ?
F5 F2 F1 97.3(10) . . ?
C14 F2 F1 48.3(6) . . ?
F5 F3 F4 116.3(11) . . ?
F5 F3 C14 55.0(6) . . ?
F4 F3 C14 64.3(7) . . ?
F3 F4 C14 59.5(6) . . ?
F3 F4 F6 105.2(9) . . ?
C14 F4 F6 57.1(6) . . ?
F2 F5 C14 77.2(12) . . ?
F2 F5 F3 140.1(15) . . ?
C14 F5 F3 68.7(8) . . ?
F1 F6 C14 63.5(15) . . ?
F1 F6 F4 122(2) . . ?
C14 F6 F4 58.8(7) . . ?
C10A O2A H2A 109(3) . . ?
C13A N1A C12A 122.0(5) . . ?
C13A N1A H1A 118.3(15) . . ?
C12A N1A H1A 119.7(14) . . ?
O1A C1A C2A 125.8(4) . . ?
O1A C1A C8A 124.3(4) . . ?
C2A C1A C8A 110.0(4) . . ?
C1A C2A C10A 121.6(4) . . ?
C1A C2A C3A 109.9(4) . . ?
C10A C2A C3A 128.5(4) . . ?
C9A C3A C2A 102.0(4) . . ?
C9A C3A H3A 102(2) . . ?
C2A C3A H3A 113(2) . . ?
C9A C3A H31A 112(3) . . ?
C2A C3A H31A 112(2) . . ?
H3A C3A H31A 115(3) . . ?
C5A C4A C9A 119.3(5) . . ?
C5A C4A H4A 122(3) . . ?
C9A C4A H4A 119(3) . . ?
C4A C5A C6A 121.2(5) . . ?
C4A C5A H5A 116(3) . . ?
C6A C5A H5A 123(3) . . ?
C7A C6A C5A 120.3(6) . . ?
C7A C6A H6A 119(3) . . ?
C5A C6A H6A 120(3) . . ?
C8A C7A C6A 118.0(5) . . ?
C8A C7A H7A 123(3) . . ?
C6A C7A H7A 118(3) . . ?
C7A C8A C9A 122.1(5) . . ?
C7A C8A C1A 131.0(4) . . ?
C9A C8A C1A 106.9(4) . . ?
C4A C9A C8A 119.0(5) . . ?
C4A C9A C3A 129.7(4) . . ?
C8A C9A C3A 111.2(4) . . ?
O2A C10A C2A 120.5(4) . . ?
O2A C10A C11A 117.8(5) . . ?
C2A C10A C11A 121.6(4) . . ?
C10A C11A C12A 113.8(5) . . ?
C10A C11A H11A 110(2) . . ?
C12A C11A H11A 110(2) . . ?
C10A C11A H11B 106(3) . . ?
C12A C11A H11B 113(3) . . ?
H11A C11A H11B 104(4) . . ?
N1A C12A C11A 114.1(5) . . ?
N1A C12A H12A 116(3) . . ?
C11A C12A H12A 107(2) . . ?
N1A C12A H12B 110(3) . . ?
C11A C12A H12B 114(3) . . ?
H12A C12A H12B 95(3) . . ?
O3A C13A N1A 123.9(6) . . ?
O3A C13A C14A 118.8(6) . . ?
N1A C13A C14A 117.3(5) . . ?
F2A C14A F6A 114.6(13) . . ?
F2A C14A F4A 135.1(11) . . ?
F6A C14A F4A 63.5(9) . . ?
F2A C14A F1A 70.9(12) . . ?
F6A C14A F1A 47.1(12) . . ?
F4A C14A F1A 106.4(9) . . ?
F2A C14A F5A 32.4(11) . . ?
F6A C14A F5A 132.9(11) . . ?
F4A C14A F5A 112.7(11) . . ?
F1A C14A F5A 99.5(9) . . ?
F2A C14A F3A 101.1(11) . . ?
F6A C14A F3A 109.9(11) . . ?
F4A C14A F3A 49.2(8) . . ?
F1A C14A F3A 137.0(9) . . ?
F5A C14A F3A 69.7(8) . . ?
F2A C14A C13A 111.0(9) . . ?
F6A C14A C13A 109.9(8) . . ?
F4A C14A C13A 111.0(8) . . ?
F1A C14A C13A 112.2(8) . . ?
F5A C14A C13A 114.2(7) . . ?
F3A C14A C13A 110.0(7) . . ?
F6A F1A C14A 64.4(10) . . ?
F6A F1A F2A 113.8(13) . . ?
C14A F1A F2A 52.9(7) . . ?
F5A F2A C14A 80(2) . . ?
F5A F2A F1A 128(3) . . ?
C14A F2A F1A 56.1(10) . . ?
F4A F3A C14A 62.8(7) . . ?
F4A F3A F5A 111.2(11) . . ?
C14A F3A F5A 54.7(7) . . ?
F3A F4A C14A 68.1(9) . . ?
F3A F4A F6A 121.8(15) . . ?
C14A F4A F6A 57.4(7) . . ?
F2A F5A C14A 68(2) . . ?
F2A F5A F3A 122(3) . . ?
C14A F5A F3A 55.6(8) . . ?
F1A F6A C14A 68.6(9) . . ?
F1A F6A F4A 121.9(13) . . ?
C14A F6A F4A 59.1(7) . . ?
 
_diffrn_measured_fraction_theta_max    0.935
_diffrn_reflns_theta_full              70.00
_diffrn_measured_fraction_theta_full   0.935
_refine_diff_density_max    0.133
_refine_diff_density_min   -0.129
_refine_diff_density_rms    0.037
