 
data_2010sl0008a
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C13 H0 F3 N'
_chemical_formula_weight          227.14
 
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'
 
_cell_length_a                    6.3923(12)
_cell_length_b                    7.4769(10)
_cell_length_c                    21.635(4)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.030(7)
_cell_angle_gamma                 90.00
_cell_volume                      1034.1(3)
_cell_formula_units_Z             4
_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           0.26
_exptl_crystal_size_mid           0.11
_exptl_crystal_size_min           0.05
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.459
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              448
_exptl_absorpt_coefficient_mu     0.125
_exptl_absorpt_correction_type    ?
_exptl_absorpt_correction_T_min   0.9682
_exptl_absorpt_correction_T_max   0.9938
_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             13483
_diffrn_reflns_av_R_equivalents   0.1382
_diffrn_reflns_av_sigmaI/netI     0.3485
_diffrn_reflns_limit_h_min        -8
_diffrn_reflns_limit_h_max        8
_diffrn_reflns_limit_k_min        -9
_diffrn_reflns_limit_k_max        8
_diffrn_reflns_limit_l_min        -28
_diffrn_reflns_limit_l_max        28
_diffrn_reflns_theta_min          3.19
_diffrn_reflns_theta_max          27.48
_reflns_number_total              7813
_reflns_number_gt                 2676
_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)+(0.1822P)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_abs_structure_details
 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack    1(2)
_refine_ls_number_reflns          7813
_refine_ls_number_parameters      614
_refine_ls_number_restraints      3
_refine_ls_R_factor_all           0.2783
_refine_ls_R_factor_gt            0.0935
_refine_ls_wR_factor_ref          0.3505
_refine_ls_wR_factor_gt           0.2229
_refine_ls_goodness_of_fit_ref    0.856
_refine_ls_restrained_S_all       0.856
_refine_ls_shift/su_max           0.000
_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 0.7885(12) 0.3191(10) 0.0586(4) 0.056(2) Uani 1 1 d . . .
F2 F 0.7768(12) 0.8161(10) 0.5586(4) 0.058(2) Uani 1 1 d . . .
F3 F 0.7695(12) 0.4909(10) 0.7102(4) 0.061(2) Uani 1 1 d . . .
F4 F 0.9987(11) 0.5879(11) 0.3680(4) 0.060(2) Uani 1 1 d . . .
F5 F 1.2965(11) 0.9907(9) -0.4106(3) 0.057(2) Uani 1 1 d . . .
F6 F 1.2773(12) -0.1819(10) 0.2398(3) 0.057(2) Uani 1 1 d . . .
F7 F 0.7953(12) 0.6423(10) 0.2105(3) 0.062(2) Uani 1 1 d . . .
F8 F 0.2684(12) 0.1420(10) 0.0888(3) 0.060(2) Uani 1 1 d . . .
F9 F 0.2872(12) 1.3169(10) -0.2589(4) 0.056(2) Uani 1 1 d . . .
F10 F 0.5668(11) 0.5484(11) -0.1319(4) 0.060(2) Uani 1 1 d . . .
F11 F 0.0677(12) 1.0861(11) -0.0684(4) 0.063(2) Uani 1 1 d . . .
F12 F 1.4974(12) 0.0474(11) 0.4307(4) 0.061(2) Uani 1 1 d . . .
N1 N 0.6266(16) 0.4301(14) 0.3444(5) 0.047(3) Uani 1 1 d . . .
N2 N 0.4389(15) 0.9300(14) -0.0468(5) 0.045(3) Uani 1 1 d . . .
C55 C 0.313(2) 0.2094(17) 0.1456(6) 0.045(3) Uani 1 1 d . . .
N4 N 0.9425(16) 0.6996(13) -0.1558(5) 0.043(3) Uani 1 1 d . . .
C1 C 0.754(2) 0.7123(18) 0.1530(7) 0.047(4) Uani 1 1 d . . .
N5 N 1.1241(16) 0.2001(13) 0.4537(5) 0.045(3) Uani 1 1 d . . .
C3 C 0.1696(19) 1.2038(17) -0.1639(7) 0.048(4) Uani 1 1 d . . .
H3 H 0.0356 1.2567 -0.1692 0.058 Uiso 1 1 calc R . .
C4 C 0.653(2) 0.3233(17) 0.6241(7) 0.048(4) Uani 1 1 d . . .
H4 H 0.5188 0.3059 0.6420 0.057 Uiso 1 1 calc R . .
C5 C 0.905(2) 0.8090(18) 0.1230(6) 0.046(3) Uani 1 1 d . . .
H5 H 1.0388 0.8251 0.1416 0.055 Uiso 1 1 calc R . .
C6 C 1.345(2) 0.0271(17) 0.3862(6) 0.039(3) Uani 1 1 d . . .
C7 C 0.159(2) 0.3087(18) 0.1762(6) 0.046(3) Uani 1 1 d . . .
H7 H 0.0244 0.3254 0.1582 0.055 Uiso 1 1 calc R . .
C8 C 0.4103(19) 1.0250(15) -0.1006(6) 0.036(3) Uani 1 1 d . . .
C9 C 0.889(2) 0.7014(16) 0.4631(7) 0.045(3) Uani 1 1 d . . .
H9 H 1.0222 0.7556 0.4689 0.054 Uiso 1 1 calc R . .
C10 C 1.023(2) 0.4869(18) -0.0013(7) 0.049(4) Uani 1 1 d . . .
H10 H 1.1276 0.4686 0.0291 0.059 Uiso 1 1 calc R . .
C11 C 0.507(2) 0.1822(16) 0.1711(6) 0.045(3) Uani 1 1 d . . .
H11 H 0.6068 0.1094 0.1506 0.053 Uiso 1 1 calc R . .
C12 C 1.394(2) -0.0711(17) 0.3351(6) 0.046(3) Uani 1 1 d . . .
H12 H 1.5273 -0.1248 0.3296 0.055 Uiso 1 1 calc R . .
C13 C 0.902(2) 0.2767(18) 0.5399(6) 0.046(3) Uani 1 1 d . . .
C14 C 0.519(2) 1.1458(16) -0.1995(6) 0.041(3) Uani 1 1 d . . .
H14 H 0.6236 1.1598 -0.2303 0.049 Uiso 1 1 calc R . .
C15 C 0.827(2) 0.4130(17) 0.0077(6) 0.047(4) Uani 1 1 d . . .
C16 C 1.359(2) 0.7539(18) -0.2673(7) 0.049(4) Uani 1 1 d . . .
H16 H 1.4626 0.6877 -0.2458 0.059 Uiso 1 1 calc R . .
C17 C 1.234(2) -0.0868(17) 0.2917(7) 0.053(4) Uani 1 1 d . . .
C18 C 0.221(2) 1.1050(17) -0.1119(6) 0.045(3) Uani 1 1 d . . .
C19 C 0.662(2) 0.8550(17) 0.0409(6) 0.040(3) Uani 1 1 d . . .
C20 C 1.041(2) -0.0114(19) 0.2998(7) 0.052(4) Uani 1 1 d . . .
H20 H 0.9354 -0.0265 0.2693 0.063 Uiso 1 1 calc R . .
C21 C 0.946(2) 0.1872(16) 0.4817(6) 0.044(3) Uani 1 1 d . . .
H21 H 0.8387 0.1165 0.4634 0.053 Uiso 1 1 calc R . .
C22 C 1.2550(19) 0.9213(18) -0.3543(6) 0.043(3) Uani 1 1 d . . .
C23 C 0.809(2) 0.4199(17) 0.6530(6) 0.045(3) Uani 1 1 d . . .
C24 C 0.450(2) 0.4467(16) 0.3175(6) 0.045(4) Uani 1 1 d . . .
H24 H 0.3464 0.5200 0.3361 0.054 Uiso 1 1 calc R . .
C25 C 0.847(2) 0.6080(18) 0.4117(7) 0.047(4) Uani 1 1 d . . .
C26 C 0.6530(19) 0.5263(17) 0.4004(6) 0.042(3) Uani 1 1 d . . .
C27 C 1.164(2) 0.7778(17) -0.2401(6) 0.042(3) Uani 1 1 d . . .
C28 C 0.999(2) 0.0872(18) 0.3528(7) 0.048(4) Uani 1 1 d . . .
H28 H 0.8664 0.1420 0.3583 0.057 Uiso 1 1 calc R . .
C29 C 1.407(2) 0.8239(17) -0.3252(7) 0.050(4) Uani 1 1 d . . .
H29 H 1.5393 0.8047 -0.3438 0.060 Uiso 1 1 calc R . .
C30 C 0.563(2) 1.0497(17) -0.1468(7) 0.044(3) Uani 1 1 d . . .
H30 H 0.6979 0.9992 -0.1416 0.053 Uiso 1 1 calc R . .
C31 C 1.070(2) 0.5870(18) -0.0534(6) 0.044(3) Uani 1 1 d . . .
H31 H 1.2042 0.6403 -0.0584 0.053 Uiso 1 1 calc R . .
C32 C 1.010(2) 0.4523(17) 0.6290(6) 0.046(3) Uani 1 1 d . . .
H32 H 1.1107 0.5219 0.6505 0.055 Uiso 1 1 calc R . .
C33 C 0.671(2) 0.4312(17) -0.0358(7) 0.048(4) Uani 1 1 d . . .
H33 H 0.5365 0.3798 -0.0296 0.057 Uiso 1 1 calc R . .
C34 C 0.328(2) 1.2206(17) -0.2079(6) 0.048(4) Uani 1 1 d . . .
C35 C 0.540(2) 0.6438(17) 0.4999(7) 0.049(4) Uani 1 1 d . . .
H35 H 0.4345 0.6568 0.5304 0.059 Uiso 1 1 calc R . .
C36 C 0.706(2) 0.2527(18) 0.5664(6) 0.047(4) Uani 1 1 d . . .
H36 H 0.6046 0.1855 0.5443 0.056 Uiso 1 1 calc R . .
C37 C 1.055(2) 0.9506(16) -0.3308(6) 0.044(3) Uani 1 1 d . . .
H37 H 0.9523 1.0171 -0.3526 0.053 Uiso 1 1 calc R . .
C38 C 0.6166(19) 0.9450(16) -0.0171(6) 0.038(3) Uani 1 1 d . . .
H38 H 0.7219 1.0191 -0.0345 0.046 Uiso 1 1 calc R . .
C39 C 0.912(2) 0.6072(17) -0.0990(6) 0.043(3) Uani 1 1 d . . .
C40 C 0.403(2) 0.3582(18) 0.2599(6) 0.043(3) Uani 1 1 d . . .
C41 C 0.503(2) 0.5490(16) 0.4457(6) 0.042(3) Uani 1 1 d . . .
H41 H 0.3684 0.4979 0.4395 0.050 Uiso 1 1 calc R . .
C42 C 1.0166(19) 0.8760(15) -0.2733(6) 0.036(3) Uani 1 1 d . . .
H42 H 0.8822 0.8928 -0.2555 0.044 Uiso 1 1 calc R . .
C43 C 0.733(2) 0.7171(16) 0.5078(6) 0.044(3) Uani 1 1 d . . .
C44 C 0.865(2) 0.8826(18) 0.0662(7) 0.048(4) Uani 1 1 d . . .
H44 H 0.9680 0.9494 0.0446 0.058 Uiso 1 1 calc R . .
C45 C 0.560(2) 0.6844(16) 0.1280(6) 0.047(4) Uani 1 1 d . . .
H45 H 0.4596 0.6156 0.1499 0.057 Uiso 1 1 calc R . .
C46 C 0.512(2) 0.7534(17) 0.0731(7) 0.046(3) Uani 1 1 d . . .
H46 H 0.3772 0.7344 0.0558 0.056 Uiso 1 1 calc R . .
C47 C 0.555(2) 0.2615(17) 0.2267(7) 0.047(4) Uani 1 1 d . . .
H47 H 0.6926 0.2511 0.2429 0.056 Uiso 1 1 calc R . .
C48 C 1.0500(19) 0.3770(16) 0.5729(6) 0.042(3) Uani 1 1 d . . .
H48 H 1.1848 0.3933 0.5553 0.050 Uiso 1 1 calc R . .
C49 C 1.121(2) 0.6875(18) -0.1833(7) 0.053(4) Uani 1 1 d . . .
H49 H 1.2273 0.6160 -0.1652 0.063 Uiso 1 1 calc R . .
C50 C 1.1544(19) 0.1051(16) 0.3979(6) 0.038(3) Uani 1 1 d . . .
C51 C 0.716(2) 0.5258(16) -0.0881(7) 0.044(3) Uani 1 1 d . . .
C52 C 0.205(2) 0.3809(17) 0.2326(7) 0.046(4) Uani 1 1 d . . .
H52 H 0.1017 0.4481 0.2539 0.055 Uiso 1 1 calc R . .
 
 
_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 C15 1.330(15) . ?
F2 C43 1.354(14) . ?
F3 C23 1.369(15) . ?
F4 C25 1.361(16) . ?
F5 C22 1.350(14) . ?
F6 C17 1.356(16) . ?
F7 C1 1.376(16) . ?
F8 C55 1.359(15) . ?
F9 C34 1.344(14) . ?
F10 C51 1.353(15) . ?
F11 C18 1.365(15) . ?
F12 C6 1.379(14) . ?
N1 C24 1.274(16) . ?
N1 C26 1.420(17) . ?
N2 C38 1.309(15) . ?
N2 C8 1.376(16) . ?
C55 C11 1.371(17) . ?
C55 C7 1.401(18) . ?
N4 C49 1.289(16) . ?
N4 C39 1.423(17) . ?
C1 C5 1.370(19) . ?
C1 C45 1.370(17) . ?
N5 C21 1.296(16) . ?
N5 C50 1.414(16) . ?
C3 C34 1.396(18) . ?
C3 C18 1.385(18) . ?
C3 H3 0.9500 . ?
C4 C23 1.380(18) . ?
C4 C36 1.398(18) . ?
C4 H4 0.9500 . ?
C5 C44 1.372(18) . ?
C5 H5 0.9500 . ?
C6 C50 1.374(17) . ?
C6 C12 1.363(17) . ?
C7 C52 1.368(18) . ?
C7 H7 0.9500 . ?
C8 C18 1.373(17) . ?
C8 C30 1.409(18) . ?
C9 C43 1.395(18) . ?
C9 C25 1.341(18) . ?
C9 H9 0.9500 . ?
C10 C15 1.381(19) . ?
C10 C31 1.387(19) . ?
C10 H10 0.9500 . ?
C11 C47 1.375(18) . ?
C11 H11 0.9500 . ?
C12 C17 1.395(18) . ?
C12 H12 0.9500 . ?
C13 C48 1.402(18) . ?
C13 C36 1.389(18) . ?
C13 C21 1.453(18) . ?
C14 C34 1.354(17) . ?
C14 C30 1.375(19) . ?
C14 H14 0.9500 . ?
C15 C33 1.378(18) . ?
C16 C29 1.392(19) . ?
C16 C27 1.388(18) . ?
C16 H16 0.9500 . ?
C17 C20 1.368(19) . ?
C19 C46 1.411(18) . ?
C19 C44 1.420(18) . ?
C19 C38 1.453(17) . ?
C20 C28 1.39(2) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C29 1.365(18) . ?
C22 C37 1.393(17) . ?
C23 C32 1.409(18) . ?
C24 C40 1.444(18) . ?
C24 H24 0.9500 . ?
C25 C26 1.405(17) . ?
C26 C41 1.382(18) . ?
C27 C42 1.394(16) . ?
C27 C49 1.430(18) . ?
C28 C50 1.399(18) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C39 1.422(18) . ?
C31 H31 0.9500 . ?
C32 C48 1.363(18) . ?
C32 H32 0.9500 . ?
C33 C51 1.365(18) . ?
C33 H33 0.9500 . ?
C35 C43 1.361(18) . ?
C35 C41 1.391(19) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C42 1.385(18) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C51 1.414(17) . ?
C40 C47 1.410(17) . ?
C40 C52 1.402(18) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C44 H44 0.9500 . ?
C45 C46 1.331(18) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C52 H52 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
C24 N1 C26 116.4(11) . . ?
C38 N2 C8 119.1(11) . . ?
C11 C55 F8 119.8(12) . . ?
C11 C55 C7 121.7(12) . . ?
F8 C55 C7 118.4(12) . . ?
C49 N4 C39 119.1(11) . . ?
C5 C1 C45 122.2(13) . . ?
C5 C1 F7 119.7(12) . . ?
C45 C1 F7 118.1(12) . . ?
C21 N5 C50 118.9(11) . . ?
C34 C3 C18 115.5(11) . . ?
C34 C3 H3 122.3 . . ?
C18 C3 H3 122.3 . . ?
C23 C4 C36 115.2(13) . . ?
C23 C4 H4 122.4 . . ?
C36 C4 H4 122.4 . . ?
C1 C5 C44 120.2(13) . . ?
C1 C5 H5 119.9 . . ?
C44 C5 H5 119.9 . . ?
C50 C6 F12 116.8(11) . . ?
C50 C6 C12 125.6(12) . . ?
F12 C6 C12 117.6(12) . . ?
C52 C7 C55 118.5(12) . . ?
C52 C7 H7 120.8 . . ?
C55 C7 H7 120.8 . . ?
C18 C8 N2 119.5(11) . . ?
C18 C8 C30 115.3(12) . . ?
N2 C8 C30 125.2(11) . . ?
C43 C9 C25 118.5(12) . . ?
C43 C9 H9 120.7 . . ?
C25 C9 H9 120.7 . . ?
C15 C10 C31 122.1(13) . . ?
C15 C10 H10 119.0 . . ?
C31 C10 H10 119.0 . . ?
C55 C11 C47 119.3(12) . . ?
C55 C11 H11 120.3 . . ?
C47 C11 H11 120.3 . . ?
C17 C12 C6 115.0(12) . . ?
C17 C12 H12 122.5 . . ?
C6 C12 H12 122.5 . . ?
C48 C13 C36 117.8(13) . . ?
C48 C13 C21 124.0(12) . . ?
C36 C13 C21 118.0(13) . . ?
C34 C14 C30 120.6(13) . . ?
C34 C14 H14 119.7 . . ?
C30 C14 H14 119.7 . . ?
F1 C15 C33 118.9(12) . . ?
F1 C15 C10 119.8(12) . . ?
C33 C15 C10 121.3(14) . . ?
C29 C16 C27 122.0(13) . . ?
C29 C16 H16 119.0 . . ?
C27 C16 H16 119.0 . . ?
C20 C17 F6 120.6(12) . . ?
C20 C17 C12 122.7(14) . . ?
F6 C17 C12 116.8(12) . . ?
C8 C18 F11 117.7(12) . . ?
C8 C18 C3 125.8(12) . . ?
F11 C18 C3 116.5(12) . . ?
C46 C19 C44 120.6(12) . . ?
C46 C19 C38 122.6(12) . . ?
C44 C19 C38 116.7(12) . . ?
C17 C20 C28 119.9(13) . . ?
C17 C20 H20 120.0 . . ?
C28 C20 H20 120.0 . . ?
N5 C21 C13 122.6(12) . . ?
N5 C21 H21 118.7 . . ?
C13 C21 H21 118.7 . . ?
C29 C22 F5 118.7(12) . . ?
C29 C22 C37 124.5(13) . . ?
F5 C22 C37 116.8(11) . . ?
F3 C23 C4 118.8(13) . . ?
F3 C23 C32 115.7(12) . . ?
C4 C23 C32 125.5(12) . . ?
N1 C24 C40 122.4(12) . . ?
N1 C24 H24 118.8 . . ?
C40 C24 H24 118.8 . . ?
F4 C25 C9 119.4(12) . . ?
F4 C25 C26 117.5(12) . . ?
C9 C25 C26 123.1(13) . . ?
N1 C26 C25 118.2(11) . . ?
N1 C26 C41 125.8(12) . . ?
C25 C26 C41 116.0(13) . . ?
C42 C27 C16 117.1(13) . . ?
C42 C27 C49 124.1(12) . . ?
C16 C27 C49 118.5(12) . . ?
C50 C28 C20 119.4(13) . . ?
C50 C28 H28 120.3 . . ?
C20 C28 H28 120.3 . . ?
C22 C29 C16 117.4(13) . . ?
C22 C29 H29 121.3 . . ?
C16 C29 H29 121.3 . . ?
C14 C30 C8 121.1(12) . . ?
C14 C30 H30 119.5 . . ?
C8 C30 H30 119.5 . . ?
C10 C31 C39 117.6(13) . . ?
C10 C31 H31 121.2 . . ?
C39 C31 H31 121.2 . . ?
C48 C32 C23 115.5(13) . . ?
C48 C32 H32 122.3 . . ?
C23 C32 H32 122.3 . . ?
C15 C33 C51 117.7(13) . . ?
C15 C33 H33 121.2 . . ?
C51 C33 H33 121.2 . . ?
F9 C34 C3 117.9(11) . . ?
F9 C34 C14 120.4(12) . . ?
C3 C34 C14 121.7(13) . . ?
C43 C35 C41 117.8(13) . . ?
C43 C35 H35 121.1 . . ?
C41 C35 H35 121.1 . . ?
C4 C36 C13 122.7(14) . . ?
C4 C36 H36 118.6 . . ?
C13 C36 H36 118.6 . . ?
C42 C37 C22 115.4(11) . . ?
C42 C37 H37 122.3 . . ?
C22 C37 H37 122.3 . . ?
N2 C38 C19 124.0(12) . . ?
N2 C38 H38 118.0 . . ?
C19 C38 H38 118.0 . . ?
C51 C39 N4 118.4(11) . . ?
C51 C39 C31 118.0(13) . . ?
N4 C39 C31 123.5(12) . . ?
C47 C40 C52 118.0(13) . . ?
C47 C40 C24 121.9(12) . . ?
C52 C40 C24 119.8(12) . . ?
C26 C41 C35 122.8(13) . . ?
C26 C41 H41 118.6 . . ?
C35 C41 H41 118.6 . . ?
C37 C42 C27 123.6(12) . . ?
C37 C42 H42 118.2 . . ?
C27 C42 H42 118.2 . . ?
C9 C43 F2 117.6(11) . . ?
C9 C43 C35 121.8(12) . . ?
F2 C43 C35 120.6(12) . . ?
C5 C44 C19 117.4(14) . . ?
C5 C44 H44 121.3 . . ?
C19 C44 H44 121.3 . . ?
C46 C45 C1 120.1(12) . . ?
C46 C45 H45 119.9 . . ?
C1 C45 H45 119.9 . . ?
C45 C46 C19 119.5(12) . . ?
C45 C46 H46 120.2 . . ?
C19 C46 H46 120.2 . . ?
C11 C47 C40 120.8(13) . . ?
C11 C47 H47 119.6 . . ?
C40 C47 H47 119.6 . . ?
C32 C48 C13 123.2(13) . . ?
C32 C48 H48 118.4 . . ?
C13 C48 H48 118.4 . . ?
N4 C49 C27 122.4(13) . . ?
N4 C49 H49 118.8 . . ?
C27 C49 H49 118.8 . . ?
C6 C50 N5 119.5(11) . . ?
C6 C50 C28 117.4(12) . . ?
N5 C50 C28 123.1(11) . . ?
F10 C51 C33 119.8(12) . . ?
F10 C51 C39 116.9(12) . . ?
C33 C51 C39 123.3(13) . . ?
C7 C52 C40 121.6(13) . . ?
C7 C52 H52 119.2 . . ?
C40 C52 H52 119.2 . . ?
 
_diffrn_measured_fraction_theta_max    0.912
_diffrn_reflns_theta_full              27.48
_diffrn_measured_fraction_theta_full   0.912
_refine_diff_density_max    0.317
_refine_diff_density_min   -0.326
_refine_diff_density_rms    0.073
