 
data_2010sl0001a
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C13 H0 F5 N'
_chemical_formula_weight          265.14
 
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'
 'N'  'N'   0.0061   0.0033
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'F'  'F'   0.0171   0.0103
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_symmetry_cell_setting            ?
_symmetry_space_group_name_H-M    ?
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, -z'
 
_cell_length_a                    7.1359(12)
_cell_length_b                    15.247(2)
_cell_length_c                    20.576(3)
_cell_angle_alpha                 87.348(7)
_cell_angle_beta                  90.00
_cell_angle_gamma                 90.00
_cell_volume                      2236.4(6)
_cell_formula_units_Z             8
_cell_measurement_temperature     120(2)
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?
 
_exptl_crystal_description        ?
_exptl_crystal_colour             ?
_exptl_crystal_size_max           0.28
_exptl_crystal_size_mid           0.14
_exptl_crystal_size_min           0.02
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.575
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1040
_exptl_absorpt_coefficient_mu     0.153
_exptl_absorpt_correction_type    ?
_exptl_absorpt_correction_T_min   0.9585
_exptl_absorpt_correction_T_max   0.9970
_exptl_absorpt_process_details    ?
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       120(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device_type   ?
_diffrn_measurement_method        ?
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             23969
_diffrn_reflns_av_R_equivalents   0.1805
_diffrn_reflns_av_sigmaI/netI     0.2034
_diffrn_reflns_limit_h_min        -8
_diffrn_reflns_limit_h_max        8
_diffrn_reflns_limit_k_min        -18
_diffrn_reflns_limit_k_max        18
_diffrn_reflns_limit_l_min        -24
_diffrn_reflns_limit_l_max        24
_diffrn_reflns_theta_min          2.97
_diffrn_reflns_theta_max          25.00
_reflns_number_total              7705
_reflns_number_gt                 2624
_reflns_threshold_expression      >2σ(I)
 
_computing_data_collection        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     ?
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 2008)'
_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 > 2σ(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)+(0.1235P)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      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          7705
_refine_ls_number_parameters      685
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.2679
_refine_ls_R_factor_gt            0.1037
_refine_ls_wR_factor_ref          0.3234
_refine_ls_wR_factor_gt           0.2289
_refine_ls_goodness_of_fit_ref    0.988
_refine_ls_restrained_S_all       0.988
_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_symmetry_multiplicity
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
F1 F 0.1000(7) 0.1053(3) 0.5027(2) 0.0543(14) Uani 1 1 d . . .
F17 F 0.8473(7) 0.3998(3) 0.4989(2) 0.0549(14) Uani 1 1 d . . .
F3 F 0.2781(7) -0.2743(3) 0.1773(2) 0.0597(15) Uani 1 1 d . . .
F19 F 0.9477(6) 0.7385(3) 0.9500(2) 0.0513(14) Uani 1 1 d . . .
F12 F 0.6518(7) 0.3985(4) -0.0015(2) 0.0589(15) Uani 1 1 d . . .
F6 F 0.3984(7) 0.1058(3) 0.0025(2) 0.0563(14) Uani 1 1 d . . .
F15 F 0.6482(7) 0.5752(3) 0.4909(2) 0.0509(14) Uani 1 1 d . . .
F5 F 0.1268(7) -0.0710(3) 0.0091(2) 0.0604(16) Uani 1 1 d . . .
F20 F 0.8537(7) 0.5748(3) 0.9905(2) 0.0533(14) Uani 1 1 d . . .
F10 F 0.3745(7) -0.0714(3) -0.4909(2) 0.0595(16) Uani 1 1 d . . .
F18 F 1.0358(6) 0.7769(3) 0.8259(2) 0.0504(14) Uani 1 1 d . . .
F14 F 0.5517(6) 0.7393(3) 0.4503(2) 0.0495(13) Uani 1 1 d . . .
F13 F 0.4646(6) 0.7780(3) 0.3256(2) 0.0461(13) Uani 1 1 d . . .
F16 F 1.0350(7) 0.1887(3) 0.6586(2) 0.0532(14) Uani 1 1 d . . .
F8 F 0.2197(7) -0.2749(3) -0.3229(2) 0.0519(14) Uani 1 1 d . . .
F7 F 0.2073(7) 0.3153(4) -0.1578(2) 0.0634(15) Uani 1 1 d . . .
F2 F 0.2924(7) 0.3144(4) 0.3415(2) 0.0609(15) Uani 1 1 d . . .
F11 F 0.4667(7) 0.1889(3) 0.1580(2) 0.0542(14) Uani 1 1 d . . .
F4 F 0.2121(7) -0.2337(3) 0.0529(2) 0.0567(15) Uani 1 1 d . . .
F9 F 0.2875(7) -0.2347(3) -0.4467(2) 0.0582(15) Uani 1 1 d . . .
N1 N 0.2912(9) 0.0133(5) -0.2110(3) 0.045(2) Uani 1 1 d . . .
N2 N 0.5358(9) 0.4913(5) 0.2122(3) 0.0393(18) Uani 1 1 d . . .
N3 N 0.9619(9) 0.4907(4) 0.7115(3) 0.0371(18) Uani 1 1 d . . .
N4 N 0.2085(9) 0.0140(5) 0.2901(3) 0.045(2) Uani 1 1 d . . .
C32 C 0.6025(11) 0.5911(6) 0.4270(4) 0.034(2) Uani 1 1 d . . .
C28 C 0.5661(10) 0.5448(6) 0.3187(4) 0.034(2) Uani 1 1 d . . .
C22 C 0.3444(10) 0.0611(6) -0.1026(4) 0.040(2) Uani 1 1 d . . .
H22 H 0.3684 0.0023 -0.0877 0.047 Uiso 1 1 calc R . .
C41 C 0.9321(10) 0.5450(5) 0.8188(4) 0.031(2) Uani 1 1 d . . .
C50 C 0.9386(10) 0.2916(6) 0.5763(4) 0.035(2) Uani 1 1 d . . .
H50 H 0.9322 0.2477 0.5451 0.042 Uiso 1 1 calc R . .
C30 C 0.5093(10) 0.6939(6) 0.3420(3) 0.030(2) Uani 1 1 d . . .
C51 C 0.8978(10) 0.3808(6) 0.5612(4) 0.036(2) Uani 1 1 d . . .
C9 C 0.1571(11) 0.0608(7) 0.3975(4) 0.051(3) Uani 1 1 d . . .
H9 H 0.1307 0.0019 0.4117 0.062 Uiso 1 1 calc R . .
C1 C 0.1751(11) 0.0266(6) 0.2286(4) 0.040(2) Uani 1 1 d . . .
H1 H 0.1421 0.0840 0.2128 0.049 Uiso 1 1 calc R . .
C3 C 0.2284(11) -0.1265(6) 0.2040(4) 0.045(2) Uani 1 1 d . . .
H3 H 0.2508 -0.1409 0.2487 0.054 Uiso 1 1 calc R . .
C17 C 0.3404(11) -0.0885(6) -0.4282(4) 0.035(2) Uani 1 1 d . . .
C37 C 0.5610(11) 0.2919(7) 0.0752(4) 0.045(2) Uani 1 1 d . . .
H37 H 0.5642 0.2487 0.0435 0.054 Uiso 1 1 calc R . .
C34 C 0.5472(10) 0.4218(6) 0.1693(3) 0.033(2) Uani 1 1 d . . .
C49 C 0.9898(11) 0.2732(7) 0.6419(4) 0.044(2) Uani 1 1 d . . .
C39 C 0.5958(10) 0.4422(5) 0.1046(4) 0.032(2) Uani 1 1 d . . .
H39 H 0.6219 0.5012 0.0905 0.038 Uiso 1 1 calc R . .
C45 C 0.9879(11) 0.6926(6) 0.8435(4) 0.042(2) Uani 1 1 d . . .
C2 C 0.1852(11) -0.0412(6) 0.1835(4) 0.038(2) Uani 1 1 d . . .
C27 C 0.5826(10) 0.4754(6) 0.2720(4) 0.035(2) Uani 1 1 d . . .
H27 H 0.6275 0.4190 0.2859 0.042 Uiso 1 1 calc R . .
C23 C 0.3507(11) 0.1299(7) -0.0606(4) 0.046(3) Uani 1 1 d . . .
C42 C 0.8894(11) 0.5271(6) 0.8839(4) 0.039(2) Uani 1 1 d . . .
H42 H 0.8566 0.4691 0.8984 0.046 Uiso 1 1 calc R . .
C11 C 0.1958(10) 0.2157(6) 0.4250(4) 0.041(2) Uani 1 1 d . . .
H11 H 0.1925 0.2603 0.4557 0.049 Uiso 1 1 calc R . .
C43 C 0.8939(11) 0.5905(6) 0.9259(4) 0.039(2) Uani 1 1 d . . .
C10 C 0.1530(11) 0.1278(7) 0.4403(3) 0.046(3) Uani 1 1 d . . .
C38 C 0.6053(11) 0.3768(6) 0.0620(4) 0.038(2) Uani 1 1 d . . .
C6 C 0.1609(11) -0.0850(7) 0.0743(4) 0.045(2) Uani 1 1 d . . .
C31 C 0.5552(12) 0.6763(6) 0.4067(4) 0.042(2) Uani 1 1 d . . .
C48 C 0.9992(10) 0.3348(6) 0.6870(4) 0.035(2) Uani 1 1 d . . .
H48 H 1.0373 0.3193 0.7302 0.042 Uiso 1 1 calc R . .
C47 C 0.9522(10) 0.4214(6) 0.6692(4) 0.034(2) Uani 1 1 d . . .
C7 C 0.1481(11) -0.0207(6) 0.1170(4) 0.044(2) Uani 1 1 d . . .
H7 H 0.1148 0.0374 0.1026 0.053 Uiso 1 1 calc R . .
C16 C 0.3490(11) -0.0211(5) -0.3830(4) 0.038(2) Uani 1 1 d . . .
H16 H 0.3773 0.0375 -0.3976 0.046 Uiso 1 1 calc R . .
C13 C 0.2450(11) 0.1694(6) 0.3153(4) 0.038(2) Uani 1 1 d . . .
H13 H 0.2760 0.1858 0.2715 0.046 Uiso 1 1 calc R . .
C46 C 0.9842(11) 0.6297(6) 0.7979(4) 0.038(2) Uani 1 1 d . . .
H46 H 1.0159 0.6435 0.7538 0.046 Uiso 1 1 calc R . .
C5 C 0.2003(10) -0.1706(6) 0.0940(4) 0.036(2) Uani 1 1 d . . .
C52 C 0.9040(10) 0.4440(6) 0.6053(4) 0.036(2) Uani 1 1 d . . .
H52 H 0.8756 0.5032 0.5925 0.043 Uiso 1 1 calc R . .
C15 C 0.3153(12) -0.0412(7) -0.3163(4) 0.044(2) Uani 1 1 d . . .
C14 C 0.3283(12) 0.0274(6) -0.2702(4) 0.051(3) Uani 1 1 d . . .
H14 H 0.3659 0.0847 -0.2851 0.061 Uiso 1 1 calc R . .
C20 C 0.2708(11) -0.1265(6) -0.2969(4) 0.041(2) Uani 1 1 d . . .
H20 H 0.2470 -0.1406 -0.2522 0.050 Uiso 1 1 calc R . .
C12 C 0.2434(12) 0.2306(7) 0.3605(4) 0.050(2) Uani 1 1 d . . .
C40 C 0.9201(10) 0.4752(5) 0.7715(4) 0.033(2) Uani 1 1 d . . .
H40 H 0.8809 0.4180 0.7858 0.039 Uiso 1 1 calc R . .
C35 C 0.4987(11) 0.3343(6) 0.1875(4) 0.039(2) Uani 1 1 d . . .
H35 H 0.4599 0.3180 0.2306 0.047 Uiso 1 1 calc R . .
C25 C 0.2545(12) 0.2312(6) -0.1401(4) 0.042(2) Uani 1 1 d . . .
C21 C 0.3013(11) 0.0822(6) -0.1677(4) 0.039(2) Uani 1 1 d . . .
C18 C 0.2970(11) -0.1720(6) -0.4051(4) 0.042(2) Uani 1 1 d . . .
C19 C 0.2601(11) -0.1909(6) -0.3402(4) 0.035(2) Uani 1 1 d . . .
C44 C 0.9460(11) 0.6741(6) 0.9076(4) 0.039(2) Uani 1 1 d . . .
C36 C 0.5101(11) 0.2733(6) 0.1398(4) 0.034(2) Uani 1 1 d . . .
C26 C 0.2532(10) 0.1690(6) -0.1859(4) 0.041(2) Uani 1 1 d . . .
H26 H 0.2200 0.1844 -0.2296 0.049 Uiso 1 1 calc R . .
C33 C 0.6092(11) 0.5263(6) 0.3850(3) 0.036(2) Uani 1 1 d . . .
H33 H 0.6427 0.4684 0.3997 0.043 Uiso 1 1 calc R . .
C8 C 0.2017(11) 0.0825(6) 0.3323(4) 0.037(2) Uani 1 1 d . . .
C29 C 0.5162(10) 0.6308(5) 0.2986(4) 0.034(2) Uani 1 1 d . . .
H29 H 0.4871 0.6445 0.2542 0.041 Uiso 1 1 calc R . .
C24 C 0.3057(10) 0.2161(6) -0.0741(4) 0.041(2) Uani 1 1 d . . .
H24 H 0.3085 0.2602 -0.0430 0.049 Uiso 1 1 calc R . .
C4 C 0.2383(11) -0.1884(6) 0.1600(5) 0.048(3) Uani 1 1 d . . .
 
 
_geom_special_details
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
F1 C10 1.367(8) . ?
F17 C51 1.350(8) . ?
F3 C4 1.371(10) . ?
F19 C44 1.345(8) . ?
F12 C38 1.373(9) . ?
F6 C23 1.376(9) . ?
F15 C32 1.365(9) . ?
F5 C6 1.369(9) . ?
F20 C43 1.372(9) . ?
F10 C17 1.327(9) . ?
F18 C45 1.363(9) . ?
F14 C31 1.345(9) . ?
F13 C30 1.348(9) . ?
F16 C49 1.358(10) . ?
F8 C19 1.344(9) . ?
F7 C25 1.359(10) . ?
F2 C12 1.364(10) . ?
F11 C36 1.359(9) . ?
F4 C5 1.313(8) . ?
F9 C18 1.313(9) . ?
N1 C14 1.255(10) . ?
N1 C21 1.410(11) . ?
N2 C27 1.287(9) . ?
N2 C34 1.414(10) . ?
N3 C40 1.281(9) . ?
N3 C47 1.401(9) . ?
N4 C1 1.292(10) . ?
N4 C8 1.390(10) . ?
C32 C33 1.343(11) . ?
C32 C31 1.388(12) . ?
C28 C29 1.402(11) . ?
C28 C33 1.415(10) . ?
C28 C27 1.466(11) . ?
C22 C23 1.391(12) . ?
C22 C21 1.397(11) . ?
C22 H22 0.9500 . ?
C41 C42 1.387(10) . ?
C41 C46 1.393(11) . ?
C41 C40 1.478(10) . ?
C50 C49 1.414(11) . ?
C50 C51 1.412(11) . ?
C50 H50 0.9500 . ?
C30 C29 1.345(10) . ?
C30 C31 1.383(11) . ?
C51 C52 1.354(11) . ?
C9 C10 1.379(13) . ?
C9 C8 1.404(11) . ?
C9 H9 0.9500 . ?
C1 C2 1.423(11) . ?
C1 H1 0.9500 . ?
C3 C4 1.340(13) . ?
C3 C2 1.383(12) . ?
C3 H3 0.9500 . ?
C17 C18 1.374(12) . ?
C17 C16 1.419(11) . ?
C37 C38 1.348(12) . ?
C37 C36 1.393(11) . ?
C37 H37 0.9500 . ?
C34 C39 1.396(10) . ?
C34 C35 1.412(11) . ?
C49 C48 1.352(11) . ?
C39 C38 1.361(11) . ?
C39 H39 0.9500 . ?
C45 C44 1.367(11) . ?
C45 C46 1.373(11) . ?
C2 C7 1.415(11) . ?
C27 H27 0.9500 . ?
C23 C24 1.368(12) . ?
C42 C43 1.326(11) . ?
C42 H42 0.9500 . ?
C11 C12 1.379(11) . ?
C11 C10 1.396(12) . ?
C11 H11 0.9500 . ?
C43 C44 1.364(12) . ?
C6 C7 1.350(11) . ?
C6 C5 1.377(12) . ?
C48 C47 1.394(11) . ?
C48 H48 0.9500 . ?
C47 C52 1.388(11) . ?
C7 H7 0.9500 . ?
C16 C15 1.414(11) . ?
C16 H16 0.9500 . ?
C13 C12 1.348(11) . ?
C13 C8 1.389(11) . ?
C13 H13 0.9500 . ?
C46 H46 0.9500 . ?
C5 C4 1.400(12) . ?
C52 H52 0.9500 . ?
C15 C20 1.380(12) . ?
C15 C14 1.448(12) . ?
C14 H14 0.9500 . ?
C20 C19 1.358(12) . ?
C20 H20 0.9500 . ?
C40 H40 0.9500 . ?
C35 C36 1.386(10) . ?
C35 H35 0.9500 . ?
C25 C26 1.368(11) . ?
C25 C24 1.415(11) . ?
C21 C26 1.400(12) . ?
C18 C19 1.377(11) . ?
C26 H26 0.9500 . ?
C33 H33 0.9500 . ?
C29 H29 0.9500 . ?
C24 H24 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
C14 N1 C21 120.2(8) . . ?
C27 N2 C34 118.0(8) . . ?
C40 N3 C47 118.5(7) . . ?
C1 N4 C8 121.6(8) . . ?
C33 C32 F15 120.6(8) . . ?
C33 C32 C31 121.4(8) . . ?
F15 C32 C31 118.0(7) . . ?
C29 C28 C33 118.8(7) . . ?
C29 C28 C27 121.4(7) . . ?
C33 C28 C27 119.7(8) . . ?
C23 C22 C21 117.1(9) . . ?
C23 C22 H22 121.5 . . ?
C21 C22 H22 121.5 . . ?
C42 C41 C46 119.7(7) . . ?
C42 C41 C40 120.5(8) . . ?
C46 C41 C40 119.8(7) . . ?
C49 C50 C51 114.2(8) . . ?
C49 C50 H50 122.9 . . ?
C51 C50 H50 122.9 . . ?
C29 C30 F13 122.9(7) . . ?
C29 C30 C31 121.1(8) . . ?
F13 C30 C31 115.9(7) . . ?
C52 C51 F17 121.1(8) . . ?
C52 C51 C50 123.7(7) . . ?
F17 C51 C50 115.2(7) . . ?
C10 C9 C8 117.7(9) . . ?
C10 C9 H9 121.1 . . ?
C8 C9 H9 121.1 . . ?
N4 C1 C2 123.4(9) . . ?
N4 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
C4 C3 C2 119.2(9) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
F10 C17 C18 121.0(7) . . ?
F10 C17 C16 120.9(8) . . ?
C18 C17 C16 118.1(8) . . ?
C38 C37 C36 113.9(8) . . ?
C38 C37 H37 123.0 . . ?
C36 C37 H37 123.0 . . ?
C39 C34 N2 117.9(8) . . ?
C39 C34 C35 118.8(7) . . ?
N2 C34 C35 123.1(7) . . ?
C48 C49 F16 119.7(8) . . ?
C48 C49 C50 123.7(9) . . ?
F16 C49 C50 116.6(8) . . ?
C38 C39 C34 119.2(8) . . ?
C38 C39 H39 120.4 . . ?
C34 C39 H39 120.4 . . ?
F18 C45 C44 117.5(8) . . ?
F18 C45 C46 120.2(8) . . ?
C44 C45 C46 122.3(9) . . ?
C3 C2 C7 120.0(8) . . ?
C3 C2 C1 120.8(8) . . ?
C7 C2 C1 119.1(8) . . ?
N2 C27 C28 119.7(8) . . ?
N2 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C24 C23 F6 117.5(7) . . ?
C24 C23 C22 127.7(9) . . ?
F6 C23 C22 114.7(9) . . ?
C43 C42 C41 120.4(9) . . ?
C43 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C12 C11 C10 112.6(9) . . ?
C12 C11 H11 123.7 . . ?
C10 C11 H11 123.7 . . ?
C42 C43 C44 121.8(8) . . ?
C42 C43 F20 121.8(9) . . ?
C44 C43 F20 116.4(7) . . ?
F1 C10 C9 116.4(9) . . ?
F1 C10 C11 117.9(8) . . ?
C9 C10 C11 125.7(8) . . ?
C37 C38 C39 125.7(8) . . ?
C37 C38 F12 115.9(7) . . ?
C39 C38 F12 118.3(8) . . ?
C7 C6 F5 122.7(9) . . ?
C7 C6 C5 122.0(8) . . ?
F5 C6 C5 115.3(8) . . ?
F14 C31 C32 119.4(8) . . ?
F14 C31 C30 121.6(8) . . ?
C32 C31 C30 119.0(7) . . ?
C49 C48 C47 119.2(8) . . ?
C49 C48 H48 120.4 . . ?
C47 C48 H48 120.4 . . ?
C52 C47 C48 120.0(7) . . ?
C52 C47 N3 116.1(8) . . ?
C48 C47 N3 123.8(7) . . ?
C6 C7 C2 118.8(9) . . ?
C6 C7 H7 120.6 . . ?
C2 C7 H7 120.6 . . ?
C15 C16 C17 119.8(8) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C12 C13 C8 120.4(8) . . ?
C12 C13 H13 119.8 . . ?
C8 C13 H13 119.8 . . ?
C45 C46 C41 117.4(8) . . ?
C45 C46 H46 121.3 . . ?
C41 C46 H46 121.3 . . ?
F4 C5 C6 122.5(8) . . ?
F4 C5 C4 119.8(9) . . ?
C6 C5 C4 117.7(8) . . ?
C51 C52 C47 119.3(9) . . ?
C51 C52 H52 120.4 . . ?
C47 C52 H52 120.4 . . ?
C20 C15 C16 118.6(8) . . ?
C20 C15 C14 121.7(8) . . ?
C16 C15 C14 119.7(9) . . ?
N1 C14 C15 121.7(9) . . ?
N1 C14 H14 119.1 . . ?
C15 C14 H14 119.1 . . ?
C19 C20 C15 121.6(8) . . ?
C19 C20 H20 119.2 . . ?
C15 C20 H20 119.2 . . ?
C13 C12 F2 118.0(8) . . ?
C13 C12 C11 125.3(10) . . ?
F2 C12 C11 116.7(9) . . ?
N3 C40 C41 121.1(8) . . ?
N3 C40 H40 119.5 . . ?
C41 C40 H40 119.5 . . ?
C36 C35 C34 117.0(8) . . ?
C36 C35 H35 121.5 . . ?
C34 C35 H35 121.5 . . ?
F7 C25 C26 119.3(8) . . ?
F7 C25 C24 115.6(8) . . ?
C26 C25 C24 125.1(9) . . ?
C22 C21 C26 118.9(8) . . ?
C22 C21 N1 118.1(9) . . ?
C26 C21 N1 122.7(7) . . ?
F9 C18 C17 118.4(8) . . ?
F9 C18 C19 119.7(9) . . ?
C17 C18 C19 121.8(8) . . ?
F8 C19 C20 123.2(7) . . ?
F8 C19 C18 116.8(7) . . ?
C20 C19 C18 120.0(8) . . ?
F19 C44 C43 121.6(8) . . ?
F19 C44 C45 120.0(9) . . ?
C43 C44 C45 118.3(7) . . ?
F11 C36 C35 116.7(7) . . ?
F11 C36 C37 118.1(7) . . ?
C35 C36 C37 125.2(9) . . ?
C25 C26 C21 119.4(8) . . ?
C25 C26 H26 120.3 . . ?
C21 C26 H26 120.3 . . ?
C32 C33 C28 119.5(8) . . ?
C32 C33 H33 120.2 . . ?
C28 C33 H33 120.2 . . ?
N4 C8 C13 124.7(8) . . ?
N4 C8 C9 117.0(9) . . ?
C13 C8 C9 118.1(8) . . ?
C30 C29 C28 120.1(7) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C23 C24 C25 111.6(9) . . ?
C23 C24 H24 124.2 . . ?
C25 C24 H24 124.2 . . ?
C3 C4 F3 122.1(9) . . ?
C3 C4 C5 122.3(9) . . ?
F3 C4 C5 115.6(9) . . ?
 
_diffrn_measured_fraction_theta_max    0.979
_diffrn_reflns_theta_full              25.00
_diffrn_measured_fraction_theta_full   0.979
_refine_diff_density_max    0.522
_refine_diff_density_min   -0.387
_refine_diff_density_rms    0.093
