 
data_mo_d8v18619_0m 
  
_audit_creation_method            SHELXL-2013 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C16 H15 F3 N4 O2' 
_chemical_formula_weight          352.32 
  
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' 
 'F'  'F'   0.0171   0.0103 
 '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' 
 'O'  'O'   0.0106   0.0060 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
  
_space_group_crystal_system       monoclinic 
_space_group_IT_number            13 
_space_group_name_H-M_alt         'P 2/n' 
_space_group_name_Hall            '-P 2yac' 
  
_shelx_space_group_comment 
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
; 
  
loop_ 
 _space_group_symop_operation_xyz 
 'x, y, z' 
 '-x+1/2, y, -z+1/2' 
 '-x, -y, -z' 
 'x-1/2, -y, z-1/2' 
  
_cell_length_a                    13.6950(7) 
_cell_length_b                    7.7192(4) 
_cell_length_c                    15.7441(7) 
_cell_angle_alpha                 90 
_cell_angle_beta                  103.099(2) 
_cell_angle_gamma                 90 
_cell_volume                      1621.07(14) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     296(2) 
_cell_measurement_reflns_used     8014 
_cell_measurement_theta_min       4.479 
_cell_measurement_theta_max       54.312 
  
_exptl_crystal_description        prismatic 
_exptl_crystal_colour             colorless 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     ? 
_exptl_crystal_density_diffrn     1.444 
_exptl_crystal_F_000              728 
_exptl_transmission_factor_min    ? 
_exptl_transmission_factor_max    ? 
_exptl_crystal_size_max           0.200 
_exptl_crystal_size_mid           0.180 
_exptl_crystal_size_min           0.140 
_exptl_absorpt_coefficient_mu     0.121 
_shelx_estimated_absorpt_T_min    0.976 
_shelx_estimated_absorpt_T_max    0.983 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.6553 
_exptl_absorpt_correction_T_max   0.7456 
_exptl_absorpt_process_details    sadabs 
  
_exptl_special_details 
; 
 ? 
; 
  
_diffrn_ambient_temperature       296(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_source                    ? 
_diffrn_measurement_device_type   'Bruker APEX-II CCD' 
_diffrn_measurement_method        'φ and ω scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_reflns_number             16963 
_diffrn_reflns_av_unetI/netI      0.0168 
_diffrn_reflns_av_R_equivalents   0.0255 
_diffrn_reflns_limit_h_min        -16 
_diffrn_reflns_limit_h_max        15 
_diffrn_reflns_limit_k_min        -9 
_diffrn_reflns_limit_k_max        9 
_diffrn_reflns_limit_l_min        -19 
_diffrn_reflns_limit_l_max        19 
_diffrn_reflns_theta_min          2.639 
_diffrn_reflns_theta_max          25.500 
_diffrn_reflns_theta_full         25.242 
_diffrn_measured_fraction_theta_max   0.987 
_diffrn_measured_fraction_theta_full  0.986 
_diffrn_reflns_Laue_measured_fraction_max    0.987 
_diffrn_reflns_Laue_measured_fraction_full   0.986 
_diffrn_reflns_point_group_measured_fraction_max   0.987 
_diffrn_reflns_point_group_measured_fraction_full  0.986 
_reflns_number_total              2982 
_reflns_number_gt                 2545 
_reflns_threshold_expression      'I > 2σ(I)' 
_reflns_Friedel_coverage          0.000 
_reflns_Friedel_fraction_max      . 
_reflns_Friedel_fraction_full     . 
  
_reflns_special_details 
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
; 
  
_computing_data_collection        'Bruker APEX2' 
_computing_cell_refinement        'Bruker SAINT' 
_computing_data_reduction         'Bruker SAINT' 
_computing_structure_solution     'SHELXS-97 (Sheldrick 2008)' 
_computing_structure_refinement   'SHELXL-2013 (Sheldrick, 2013)' 
_computing_molecular_graphics     'Bruker SHELXTL' 
_computing_publication_material   'Bruker SHELXTL' 
  
_refine_special_details 
; 
 ? 
; 
_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc 
_refine_ls_weighting_details 
'w=1/[σ²(Fo²)+(0.0500P)²+0.7345P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      ? 
_atom_sites_solution_secondary    ? 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     constr 
_refine_ls_extinction_method      SHELXL 
_refine_ls_extinction_coef        0.117(13) 
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^' 
_refine_ls_number_reflns          2982 
_refine_ls_number_parameters      254 
_refine_ls_number_restraints      36 
_refine_ls_R_factor_all           0.0607 
_refine_ls_R_factor_gt            0.0524 
_refine_ls_wR_factor_ref          0.1300 
_refine_ls_wR_factor_gt           0.1218 
_refine_ls_goodness_of_fit_ref    1.022 
_refine_ls_restrained_S_all       1.031 
_refine_ls_shift/su_max           0.025 
_refine_ls_shift/su_mean          0.002 
  
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_site_symmetry_order 
 _atom_site_calc_flag 
 _atom_site_refinement_flags_posn 
 _atom_site_refinement_flags_adp 
 _atom_site_refinement_flags_occupancy 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
O1 O 0.36790(10) 0.8590(2) 0.35842(10) 0.0794(5) Uani 1 1 d . . . . . 
O2 O 0.48970(13) 0.6873(2) 0.82113(9) 0.0797(5) Uani 1 1 d . . . . . 
N1 N 0.23667(12) 0.7172(2) 0.51452(10) 0.0612(5) Uani 1 1 d . . . . . 
N2 N 0.41996(11) 0.7251(2) 0.48965(9) 0.0526(4) Uani 1 1 d . . . . . 
H2 H 0.3976 0.6722 0.5295 0.063 Uiso 1 1 calc R U . . . 
N3 N 0.68344(11) 0.6864(2) 0.59942(10) 0.0606(5) Uani 1 1 d . . . . . 
N4 N 0.53890(11) 0.6721(2) 0.65524(9) 0.0511(4) Uani 1 1 d . . . . . 
C1 C 0.14607(16) 0.7183(3) 0.53187(15) 0.0722(6) Uani 1 1 d . . . . . 
H1 H 0.1377 0.6645 0.5826 0.087 Uiso 1 1 calc R U . . . 
C2 C 0.06446(16) 0.7946(3) 0.47864(17) 0.0769(7) Uani 1 1 d . . . . . 
H2A H 0.0025 0.7940 0.4935 0.092 Uiso 1 1 calc R U . . . 
C3 C 0.07553(16) 0.8715(4) 0.40353(18) 0.0836(7) Uani 1 1 d . . . . . 
H3 H 0.0211 0.9242 0.3664 0.100 Uiso 1 1 calc R U . . . 
C4 C 0.16838(15) 0.8704(3) 0.38297(15) 0.0707(6) Uani 1 1 d . . . . . 
H4 H 0.1778 0.9208 0.3318 0.085 Uiso 1 1 calc R U . . . 
C5 C 0.24647(13) 0.7924(2) 0.44077(12) 0.0510(5) Uani 1 1 d . . . . . 
C6 C 0.34993(14) 0.7953(3) 0.42405(12) 0.0526(5) Uani 1 1 d . . . . . 
C7 C 0.52419(12) 0.7280(2) 0.50066(11) 0.0472(4) Uani 1 1 d . . . . . 
C8 C 0.57097(13) 0.7510(2) 0.43268(12) 0.0519(5) Uani 1 1 d . . . . . 
H8 H 0.5335 0.7710 0.3765 0.062 Uiso 1 1 calc R U . . . 
C9 C 0.67461(14) 0.7439(3) 0.44932(12) 0.0538(5) Uani 1 1 d . . . . . 
C10 C 0.72700(14) 0.7092(3) 0.53257(13) 0.0622(5) Uani 1 1 d . . . . . 
H10 H 0.7965 0.7010 0.5430 0.075 Uiso 1 1 calc R U . . . 
C11 C 0.58435(13) 0.6993(2) 0.58513(11) 0.0489(4) Uani 1 1 d . . . . . 
C12 C 0.60366(16) 0.5929(3) 0.73285(12) 0.0658(6) Uani 1 1 d . . . . . 
H12A H 0.6551 0.6745 0.7602 0.079 Uiso 1 1 calc R U . . . 
H12B H 0.6363 0.4910 0.7162 0.079 Uiso 1 1 calc R U . . . 
C13 C 0.54065(19) 0.5434(3) 0.79565(13) 0.0739(6) Uani 1 1 d . . . . . 
H13A H 0.4919 0.4571 0.7687 0.089 Uiso 1 1 calc R U . . . 
H13B H 0.5832 0.4917 0.8471 0.089 Uiso 1 1 calc R U . . . 
C14 C 0.42707(18) 0.7640(3) 0.74616(15) 0.0731(6) Uani 1 1 d . . . . . 
H14A H 0.3924 0.8626 0.7637 0.088 Uiso 1 1 calc R U . . . 
H14B H 0.3770 0.6806 0.7182 0.088 Uiso 1 1 calc R U . . . 
C15 C 0.48712(16) 0.8222(3) 0.68230(13) 0.0593(5) Uani 1 1 d . . . . . 
H15A H 0.4430 0.8742 0.6317 0.071 Uiso 1 1 calc R U . . . 
H15B H 0.5358 0.9086 0.7092 0.071 Uiso 1 1 calc R U . . . 
C16 C 0.72714(15) 0.7681(3) 0.37775(14) 0.0648(6) Uani 1 1 d . . . . . 
F1 F 0.8107(3) 0.6829(7) 0.3866(3) 0.1109(12) Uani 0.5 1 d . U P A 1 
F2 F 0.7548(4) 0.9331(5) 0.3718(3) 0.1124(11) Uani 0.5 1 d . U P A 1 
F3 F 0.6717(3) 0.7395(9) 0.3002(3) 0.1118(13) Uani 0.5 1 d . U P A 1 
F1' F 0.7355(4) 0.6167(5) 0.3386(3) 0.1085(11) Uani 0.5 1 d . U P A 2 
F2' F 0.8162(3) 0.8296(10) 0.4016(3) 0.1215(13) Uani 0.5 1 d . U P A 2 
F3' F 0.6797(4) 0.8619(7) 0.3135(3) 0.1099(13) Uani 0.5 1 d . U P A 2 
  
  
_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 C6 1.219(2) . ? 
O2 C13 1.417(3) . ? 
O2 C14 1.421(3) . ? 
N1 C1 1.330(3) . ? 
N1 C5 1.332(2) . ? 
N2 C6 1.353(2) . ? 
N2 C7 1.398(2) . ? 
N2 H2 0.8600 . ? 
N3 C11 1.328(2) . ? 
N3 C10 1.334(3) . ? 
N4 C11 1.400(2) . ? 
N4 C12 1.470(2) . ? 
N4 C15 1.471(2) . ? 
C1 C2 1.369(3) . ? 
C1 H1 0.9300 . ? 
C2 C3 1.362(4) . ? 
C2 H2A 0.9300 . ? 
C3 C4 1.381(3) . ? 
C3 H3 0.9300 . ? 
C4 C5 1.376(3) . ? 
C4 H4 0.9300 . ? 
C5 C6 1.499(3) . ? 
C7 C8 1.378(2) . ? 
C7 C11 1.414(2) . ? 
C8 C9 1.385(3) . ? 
C8 H8 0.9300 . ? 
C9 C10 1.371(3) . ? 
C9 C16 1.480(3) . ? 
C10 H10 0.9300 . ? 
C12 C13 1.502(3) . ? 
C12 H12A 0.9700 . ? 
C12 H12B 0.9700 . ? 
C13 H13A 0.9700 . ? 
C13 H13B 0.9700 . ? 
C14 C15 1.505(3) . ? 
C14 H14A 0.9700 . ? 
C14 H14B 0.9700 . ? 
C15 H15A 0.9700 . ? 
C15 H15B 0.9700 . ? 
C16 F2' 1.283(4) . ? 
C16 F3' 1.293(4) . ? 
C16 F1 1.299(4) . ? 
C16 F3 1.303(4) . ? 
C16 F2 1.338(4) . ? 
C16 F1' 1.339(4) . ? 
  
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 
C13 O2 C14 109.53(16) . . ? 
C1 N1 C5 117.37(18) . . ? 
C6 N2 C7 127.96(15) . . ? 
C6 N2 H2 116.0 . . ? 
C7 N2 H2 116.0 . . ? 
C11 N3 C10 118.63(16) . . ? 
C11 N4 C12 115.15(15) . . ? 
C11 N4 C15 116.10(15) . . ? 
C12 N4 C15 109.05(15) . . ? 
N1 C1 C2 123.2(2) . . ? 
N1 C1 H1 118.4 . . ? 
C2 C1 H1 118.4 . . ? 
C3 C2 C1 118.9(2) . . ? 
C3 C2 H2A 120.6 . . ? 
C1 C2 H2A 120.6 . . ? 
C2 C3 C4 119.4(2) . . ? 
C2 C3 H3 120.3 . . ? 
C4 C3 H3 120.3 . . ? 
C5 C4 C3 117.8(2) . . ? 
C5 C4 H4 121.1 . . ? 
C3 C4 H4 121.1 . . ? 
N1 C5 C4 123.40(18) . . ? 
N1 C5 C6 116.47(16) . . ? 
C4 C5 C6 120.08(17) . . ? 
O1 C6 N2 124.35(17) . . ? 
O1 C6 C5 122.38(17) . . ? 
N2 C6 C5 113.24(15) . . ? 
C8 C7 N2 123.16(16) . . ? 
C8 C7 C11 118.44(16) . . ? 
N2 C7 C11 118.35(15) . . ? 
C7 C8 C9 119.02(17) . . ? 
C7 C8 H8 120.5 . . ? 
C9 C8 H8 120.5 . . ? 
C10 C9 C8 118.73(17) . . ? 
C10 C9 C16 120.90(18) . . ? 
C8 C9 C16 120.35(18) . . ? 
N3 C10 C9 123.33(18) . . ? 
N3 C10 H10 118.3 . . ? 
C9 C10 H10 118.3 . . ? 
N3 C11 N4 118.36(16) . . ? 
N3 C11 C7 121.75(16) . . ? 
N4 C11 C7 119.76(15) . . ? 
N4 C12 C13 108.94(17) . . ? 
N4 C12 H12A 109.9 . . ? 
C13 C12 H12A 109.9 . . ? 
N4 C12 H12B 109.9 . . ? 
C13 C12 H12B 109.9 . . ? 
H12A C12 H12B 108.3 . . ? 
O2 C13 C12 112.32(19) . . ? 
O2 C13 H13A 109.1 . . ? 
C12 C13 H13A 109.1 . . ? 
O2 C13 H13B 109.1 . . ? 
C12 C13 H13B 109.1 . . ? 
H13A C13 H13B 107.9 . . ? 
O2 C14 C15 111.16(18) . . ? 
O2 C14 H14A 109.4 . . ? 
C15 C14 H14A 109.4 . . ? 
O2 C14 H14B 109.4 . . ? 
C15 C14 H14B 109.4 . . ? 
H14A C14 H14B 108.0 . . ? 
N4 C15 C14 109.29(17) . . ? 
N4 C15 H15A 109.8 . . ? 
C14 C15 H15A 109.8 . . ? 
N4 C15 H15B 109.8 . . ? 
C14 C15 H15B 109.8 . . ? 
H15A C15 H15B 108.3 . . ? 
F2' C16 F3' 107.3(4) . . ? 
F1 C16 F3 109.1(4) . . ? 
F1 C16 F2 103.5(3) . . ? 
F3 C16 F2 102.1(4) . . ? 
F2' C16 F1' 106.5(4) . . ? 
F3' C16 F1' 102.1(3) . . ? 
F2' C16 C9 114.7(2) . . ? 
F3' C16 C9 114.9(2) . . ? 
F1 C16 C9 115.0(2) . . ? 
F3 C16 C9 114.4(2) . . ? 
F2 C16 C9 111.6(2) . . ? 
F1' C16 C9 110.3(2) . . ? 
  
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 
C5 N1 C1 C2 -1.1(3) . . . . ? 
N1 C1 C2 C3 1.0(4) . . . . ? 
C1 C2 C3 C4 0.0(4) . . . . ? 
C2 C3 C4 C5 -0.8(4) . . . . ? 
C1 N1 C5 C4 0.3(3) . . . . ? 
C1 N1 C5 C6 177.90(19) . . . . ? 
C3 C4 C5 N1 0.6(3) . . . . ? 
C3 C4 C5 C6 -176.9(2) . . . . ? 
C7 N2 C6 O1 7.7(3) . . . . ? 
C7 N2 C6 C5 -170.57(17) . . . . ? 
N1 C5 C6 O1 179.3(2) . . . . ? 
C4 C5 C6 O1 -3.0(3) . . . . ? 
N1 C5 C6 N2 -2.4(2) . . . . ? 
C4 C5 C6 N2 175.29(19) . . . . ? 
C6 N2 C7 C8 -23.1(3) . . . . ? 
C6 N2 C7 C11 159.39(18) . . . . ? 
N2 C7 C8 C9 -177.03(18) . . . . ? 
C11 C7 C8 C9 0.5(3) . . . . ? 
C7 C8 C9 C10 1.9(3) . . . . ? 
C7 C8 C9 C16 -179.99(18) . . . . ? 
C11 N3 C10 C9 -0.6(3) . . . . ? 
C8 C9 C10 N3 -2.0(3) . . . . ? 
C16 C9 C10 N3 179.9(2) . . . . ? 
C10 N3 C11 N4 178.85(17) . . . . ? 
C10 N3 C11 C7 3.1(3) . . . . ? 
C12 N4 C11 N3 -13.5(3) . . . . ? 
C15 N4 C11 N3 115.65(19) . . . . ? 
C12 N4 C11 C7 162.34(17) . . . . ? 
C15 N4 C11 C7 -68.5(2) . . . . ? 
C8 C7 C11 N3 -3.1(3) . . . . ? 
N2 C7 C11 N3 174.56(17) . . . . ? 
C8 C7 C11 N4 -178.77(17) . . . . ? 
N2 C7 C11 N4 -1.1(3) . . . . ? 
C11 N4 C12 C13 -170.11(17) . . . . ? 
C15 N4 C12 C13 57.3(2) . . . . ? 
C14 O2 C13 C12 58.8(2) . . . . ? 
N4 C12 C13 O2 -58.5(2) . . . . ? 
C13 O2 C14 C15 -58.9(2) . . . . ? 
C11 N4 C15 C14 169.68(16) . . . . ? 
C12 N4 C15 C14 -58.3(2) . . . . ? 
O2 C14 C15 N4 59.5(2) . . . . ? 
C10 C9 C16 F2' -29.4(5) . . . . ? 
C8 C9 C16 F2' 152.5(4) . . . . ? 
C10 C9 C16 F3' -154.6(4) . . . . ? 
C8 C9 C16 F3' 27.4(5) . . . . ? 
C10 C9 C16 F1 29.6(5) . . . . ? 
C8 C9 C16 F1 -148.4(4) . . . . ? 
C10 C9 C16 F3 156.9(4) . . . . ? 
C8 C9 C16 F3 -21.1(5) . . . . ? 
C10 C9 C16 F2 -87.8(4) . . . . ? 
C8 C9 C16 F2 94.1(4) . . . . ? 
C10 C9 C16 F1' 90.7(4) . . . . ? 
C8 C9 C16 F1' -87.3(4) . . . . ? 
  
loop_ 
 _geom_hbond_atom_site_label_D 
 _geom_hbond_atom_site_label_H 
 _geom_hbond_atom_site_label_A 
 _geom_hbond_distance_DH 
 _geom_hbond_distance_HA 
 _geom_hbond_distance_DA 
 _geom_hbond_angle_DHA 
 _geom_hbond_site_symmetry_A 
C15 H15B O1  0.97 2.59 3.314(3) 131.2 3_676 
C15 H15A N2  0.97 2.47 3.057(3) 118.6 . 
C14 H14A F3'  0.97 2.54 3.277(5) 133.2 3_676 
C8 H8 O1  0.93 2.32 2.885(2) 118.5 . 
C1 H1 O2  0.93 2.56 3.290(3) 135.2 2_556 
N2 H2 N1  0.86 2.19 2.628(2) 111.2 . 
C15 H15B O1  0.97 2.59 3.314(3) 131.2 3_676 
C15 H15A N2  0.97 2.47 3.057(3) 118.6 . 
C14 H14A F3'  0.97 2.54 3.277(5) 133.2 3_676 
C8 H8 O1  0.93 2.32 2.885(2) 118.5 . 
C1 H1 O2  0.93 2.56 3.290(3) 135.2 2_556 
N2 H2 N1  0.86 2.19 2.628(2) 111.2 . 
N2 H2 N1  0.86 2.19 2.628(2) 111.2 . 
C1 H1 O2  0.93 2.56 3.290(3) 135.2 2_556 
C8 H8 O1  0.93 2.32 2.885(2) 118.5 . 
C14 H14A F3'  0.97 2.54 3.277(5) 133.2 3_676 
C15 H15A N2  0.97 2.47 3.057(3) 118.6 . 
C15 H15B O1  0.97 2.59 3.314(3) 131.2 3_676 
N2 H2 N1  0.86 2.19 2.628(2) 111.2 . 
C1 H1 O2  0.93 2.56 3.290(3) 135.2 2_556 
C8 H8 O1  0.93 2.32 2.885(2) 118.5 . 
C14 H14A F3'  0.97 2.54 3.277(5) 133.2 3_676 
C15 H15A N2  0.97 2.47 3.057(3) 118.6 . 
C15 H15B O1  0.97 2.59 3.314(3) 131.2 3_676 
  
_refine_diff_density_max    0.363 
_refine_diff_density_min   -0.250 
_refine_diff_density_rms    0.029 
  
_shelxl_version_number 2013-4 
  
  
  
