 
data_C4
 
_audit_creation_method            SHELXL-2014
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C29 H22 N4' 
_chemical_formula_weight          426.50

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'
 
_space_group_crystal_system       orthorhombic
_space_group_IT_number            19
_space_group_name_H-M_alt         'P 21 21 21'
_space_group_name_Hall            'P 2ac 2ab'
 
_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+1/2, -z+1/2'
 'x+1/2, -y+1/2, -z'
 
_cell_length_a                    9.608(6)
_cell_length_b                    11.778(8)
_cell_length_c                    21.090(14)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      2387(3)
_cell_formula_units_Z             4
_cell_measurement_temperature     296(2)
_cell_measurement_reflns_used     5802 
_cell_measurement_theta_min       2.33 
_cell_measurement_theta_max       27.15 
 
_exptl_crystal_description        '?' 
_exptl_crystal_colour             ? 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     ?              
_exptl_crystal_density_diffrn     1.187          
_exptl_crystal_F_000              896
_exptl_transmission_factor_min    ?                                             
_exptl_transmission_factor_max    ?                                             
_exptl_crystal_size_max           0.190
_exptl_crystal_size_mid           0.180
_exptl_crystal_size_min           0.170
_exptl_absorpt_coefficient_mu     0.071
_shelx_estimated_absorpt_T_min    0.987
_shelx_estimated_absorpt_T_max    0.988
_exptl_absorpt_correction_type    ? 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
_exptl_absorpt_process_details    ? 
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       296(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                    ?                       
_diffrn_measurement_device_type   'CCD area detector' 
_diffrn_measurement_method        ? 
_diffrn_detector_area_resol_mean  ? 
_diffrn_reflns_number             16848
_diffrn_reflns_av_unetI/netI      0.0485
_diffrn_reflns_av_R_equivalents   0.0493
_diffrn_reflns_limit_h_min        -11
_diffrn_reflns_limit_h_max        11
_diffrn_reflns_limit_k_min        -14
_diffrn_reflns_limit_k_max        14
_diffrn_reflns_limit_l_min        -23
_diffrn_reflns_limit_l_max        25
_diffrn_reflns_theta_min          1.931
_diffrn_reflns_theta_max          24.999
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   1.000
_diffrn_measured_fraction_theta_full  0.973
_diffrn_reflns_Laue_measured_fraction_max    1.000
_diffrn_reflns_Laue_measured_fraction_full   0.973
_diffrn_reflns_point_group_measured_fraction_max   0.999
_diffrn_reflns_point_group_measured_fraction_full  0.971
_reflns_number_total              4193
_reflns_number_gt                 2275
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.748
_reflns_Friedel_fraction_max      0.997
_reflns_Friedel_fraction_full     0.968
 
_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        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     ?
_computing_structure_refinement   'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
 
_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)+(0.1043P)²+0.1934P] 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        0.011(4)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_abs_structure_details
;
 Flack x determined using 749 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack    -2.0(10)
_chemical_absolute_configuration  ?
_refine_ls_number_reflns          4193
_refine_ls_number_parameters      300
_refine_ls_number_restraints      4
_refine_ls_R_factor_all           0.1207
_refine_ls_R_factor_gt            0.0640
_refine_ls_wR_factor_ref          0.2118
_refine_ls_wR_factor_gt           0.1738
_refine_ls_goodness_of_fit_ref    1.042
_refine_ls_restrained_S_all       1.044
_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_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
C6 C -0.0387(6) 0.6316(6) 0.8639(3) 0.0830(16) Uani 1 1 d . . . . .
C5 C -0.0211(7) 0.5139(6) 0.8607(3) 0.0966(19) Uani 1 1 d . . . . .
C2 C -0.1633(8) 0.6232(11) 0.7659(3) 0.123(3) Uani 1 1 d . . . . .
H2 H -0.2126 0.6588 0.7336 0.148 Uiso 1 1 calc R U . . .
C1 C -0.1435(11) 0.5089(12) 0.7637(4) 0.143(3) Uani 1 1 d . . . . .
H1 H -0.1790 0.4684 0.7295 0.171 Uiso 1 1 calc R U . . .
C3 C -0.1103(7) 0.6882(7) 0.8162(3) 0.101(2) Uani 1 1 d . . . . .
H3 H -0.1228 0.7665 0.8176 0.121 Uiso 1 1 calc R U . . .
C4 C -0.0720(9) 0.4506(8) 0.8109(4) 0.132(3) Uani 1 1 d . . . . .
H4 H -0.0592 0.3724 0.8090 0.159 Uiso 1 1 calc R U . . .
C9 C 0.1899(11) 0.3006(13) 0.8902(6) 0.200(5) Uani 1 1 d D U . . .
H9A H 0.1816 0.2205 0.9003 0.241 Uiso 1 1 calc R U . . .
H9B H 0.1676 0.3091 0.8456 0.241 Uiso 1 1 calc R U . . .
C8 C 0.3226(13) 0.3308(13) 0.8984(5) 0.226(6) Uani 1 1 d D U . . .
H8A H 0.3427 0.3269 0.9435 0.271 Uiso 1 1 calc R U . . .
H8B H 0.3315 0.4097 0.8859 0.271 Uiso 1 1 calc R U . . .
C7 C 0.4416(11) 0.2596(9) 0.8616(6) 0.190(4) Uani 1 1 d . U . . .
H7A H 0.4389 0.1818 0.8752 0.285 Uiso 1 1 calc R U . . .
H7B H 0.5313 0.2913 0.8711 0.285 Uiso 1 1 calc R U . . .
H7C H 0.4253 0.2634 0.8168 0.285 Uiso 1 1 calc R U . . .
C10 C 0.0890(11) 0.3597(7) 0.9254(4) 0.144(3) Uani 1 1 d . U . . .
H10A H 0.1181 0.3561 0.9694 0.173 Uiso 1 1 calc R U . . .
H10B H 0.0037 0.3160 0.9224 0.173 Uiso 1 1 calc R U . . .
C15 C 0.1766(6) 0.6790(5) 1.0341(2) 0.0791(16) Uani 1 1 d . . . . .
H15 H 0.2208 0.6835 1.0732 0.095 Uiso 1 1 calc R U . . .
C12 C 0.0310(6) 0.6685(5) 0.9209(2) 0.0746(15) Uani 1 1 d . . . . .
C16 C 0.1269(6) 0.7789(4) 1.0055(3) 0.0715(14) Uani 1 1 d . . . . .
C13 C 0.0537(6) 0.7732(5) 0.9488(3) 0.0775(15) Uani 1 1 d . . . . .
H13 H 0.0203 0.8390 0.9298 0.093 Uiso 1 1 calc R U . . .
C14 C 0.1613(6) 0.5757(5) 1.0057(3) 0.0836(16) Uani 1 1 d . . . . .
H14 H 0.2006 0.5108 1.0233 0.100 Uiso 1 1 calc R U . . .
C11 C 0.0853(6) 0.5703(5) 0.9498(2) 0.0792(16) Uani 1 1 d . . . . .
C18 C 0.2178(7) 0.9740(5) 1.0040(3) 0.0855(17) Uani 1 1 d . . . . .
C17 C 0.2820(7) 0.9559(5) 0.9436(3) 0.0909(18) Uani 1 1 d . . . . .
C19 C 0.2296(9) 1.0868(6) 1.0290(3) 0.107(2) Uani 1 1 d . . . . .
C23 C -0.0796(6) 0.8726(5) 1.1851(3) 0.0796(16) Uani 1 1 d . . . . .
C20 C 0.1494(6) 0.8912(5) 1.0365(3) 0.0774(16) Uani 1 1 d . . . . .
C21 C 0.0921(6) 0.9136(5) 1.0983(3) 0.0816(15) Uani 1 1 d . . . . .
H21 H 0.1255 0.9762 1.1205 0.098 Uiso 1 1 calc R U . . .
C22 C -0.0069(6) 0.8495(5) 1.1261(3) 0.0788(16) Uani 1 1 d . . . . .
H22 H -0.0314 0.7830 1.1051 0.095 Uiso 1 1 calc R U . . .
C28 C -0.2399(6) 0.9241(5) 1.2915(3) 0.0802(16) Uani 1 1 d . . . . .
C29 C -0.3280(7) 0.9509(6) 1.3454(3) 0.098(2) Uani 1 1 d . . . . .
C25 C -0.1212(7) 0.9833(6) 1.2797(3) 0.099(2) Uani 1 1 d . . . . .
H25 H -0.0941 1.0407 1.3074 0.118 Uiso 1 1 calc R U . . .
C27 C -0.2775(7) 0.8365(5) 1.2516(3) 0.0934(19) Uani 1 1 d . . . . .
H27 H -0.3565 0.7935 1.2602 0.112 Uiso 1 1 calc R U . . .
C24 C -0.0398(7) 0.9595(6) 1.2270(3) 0.0958(19) Uani 1 1 d . . . . .
H24 H 0.0409 1.0009 1.2194 0.115 Uiso 1 1 calc R U . . .
C26 C -0.1983(7) 0.8134(6) 1.1995(3) 0.0931(19) Uani 1 1 d . . . . .
H26 H -0.2259 0.7549 1.1727 0.112 Uiso 1 1 calc R U . . .
N1 N 0.0518(6) 0.4769(5) 0.9130(2) 0.0961(16) Uani 1 1 d . . . . .
N2 N 0.3348(7) 0.9425(5) 0.8960(3) 0.1129(19) Uani 1 1 d . . . . .
N3 N 0.2389(9) 1.1757(6) 1.0490(3) 0.140(3) Uani 1 1 d . . . . .
N4 N -0.3998(7) 0.9732(6) 1.3865(3) 0.123(2) Uani 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
C6 C3 1.390(8) . ?
C6 C5 1.398(9) . ?
C6 C12 1.442(8) . ?
C5 N1 1.377(8) . ?
C5 C4 1.378(9) . ?
C2 C1 1.360(12) . ?
C2 C3 1.403(10) . ?
C2 H2 0.9300 . ?
C1 C4 1.391(12) . ?
C1 H1 0.9300 . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C9 C8 1.335(10) . ?
C9 C10 1.405(12) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C8 C7 1.617(15) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C10 N1 1.450(8) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C15 C14 1.364(7) . ?
C15 C16 1.405(7) . ?
C15 H15 0.9300 . ?
C12 C13 1.384(8) . ?
C12 C11 1.408(7) . ?
C16 C13 1.388(8) . ?
C16 C20 1.492(8) . ?
C13 H13 0.9300 . ?
C14 C11 1.388(7) . ?
C14 H14 0.9300 . ?
C11 N1 1.385(7) . ?
C18 C20 1.361(8) . ?
C18 C17 1.432(9) . ?
C18 C19 1.433(10) . ?
C17 N2 1.136(8) . ?
C19 N3 1.133(8) . ?
C23 C26 1.372(8) . ?
C23 C24 1.405(8) . ?
C23 C22 1.453(8) . ?
C20 C21 1.439(8) . ?
C21 C22 1.348(8) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C28 C25 1.360(8) . ?
C28 C27 1.380(8) . ?
C28 C29 1.452(9) . ?
C29 N4 1.138(8) . ?
C25 C24 1.388(8) . ?
C25 H25 0.9300 . ?
C27 C26 1.364(8) . ?
C27 H27 0.9300 . ?
C24 H24 0.9300 . ?
C26 H26 0.9300 . ?
 
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
C3 C6 C5 120.1(6) . . ?
C3 C6 C12 133.4(7) . . ?
C5 C6 C12 106.5(5) . . ?
N1 C5 C4 128.3(8) . . ?
N1 C5 C6 109.7(5) . . ?
C4 C5 C6 122.0(7) . . ?
C1 C2 C3 121.0(8) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 H2 119.5 . . ?
C2 C1 C4 122.2(8) . . ?
C2 C1 H1 118.9 . . ?
C4 C1 H1 118.9 . . ?
C6 C3 C2 117.7(8) . . ?
C6 C3 H3 121.2 . . ?
C2 C3 H3 121.2 . . ?
C5 C4 C1 117.0(9) . . ?
C5 C4 H4 121.5 . . ?
C1 C4 H4 121.5 . . ?
C8 C9 C10 117.2(12) . . ?
C8 C9 H9A 108.0 . . ?
C10 C9 H9A 108.0 . . ?
C8 C9 H9B 108.0 . . ?
C10 C9 H9B 108.0 . . ?
H9A C9 H9B 107.2 . . ?
C9 C8 C7 118.3(11) . . ?
C9 C8 H8A 107.7 . . ?
C7 C8 H8A 107.7 . . ?
C9 C8 H8B 107.7 . . ?
C7 C8 H8B 107.7 . . ?
H8A C8 H8B 107.1 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C10 N1 123.1(10) . . ?
C9 C10 H10A 106.5 . . ?
N1 C10 H10A 106.5 . . ?
C9 C10 H10B 106.5 . . ?
N1 C10 H10B 106.5 . . ?
H10A C10 H10B 106.5 . . ?
C14 C15 C16 121.4(5) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
C13 C12 C11 119.2(5) . . ?
C13 C12 C6 134.2(5) . . ?
C11 C12 C6 106.6(5) . . ?
C13 C16 C15 120.1(5) . . ?
C13 C16 C20 119.6(5) . . ?
C15 C16 C20 120.3(5) . . ?
C12 C13 C16 119.3(5) . . ?
C12 C13 H13 120.3 . . ?
C16 C13 H13 120.3 . . ?
C15 C14 C11 118.0(5) . . ?
C15 C14 H14 121.0 . . ?
C11 C14 H14 121.0 . . ?
N1 C11 C14 129.4(5) . . ?
N1 C11 C12 108.9(5) . . ?
C14 C11 C12 121.7(5) . . ?
C20 C18 C17 123.3(5) . . ?
C20 C18 C19 121.2(6) . . ?
C17 C18 C19 115.5(6) . . ?
N2 C17 C18 178.9(8) . . ?
N3 C19 C18 179.7(8) . . ?
C26 C23 C24 117.2(5) . . ?
C26 C23 C22 119.7(5) . . ?
C24 C23 C22 123.0(6) . . ?
C18 C20 C21 120.6(5) . . ?
C18 C20 C16 119.0(5) . . ?
C21 C20 C16 120.3(5) . . ?
C22 C21 C20 124.1(6) . . ?
C22 C21 H21 118.0 . . ?
C20 C21 H21 118.0 . . ?
C21 C22 C23 127.3(6) . . ?
C21 C22 H22 116.3 . . ?
C23 C22 H22 116.3 . . ?
C25 C28 C27 119.5(6) . . ?
C25 C28 C29 121.4(5) . . ?
C27 C28 C29 119.2(6) . . ?
N4 C29 C28 178.0(7) . . ?
C28 C25 C24 121.0(6) . . ?
C28 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C26 C27 C28 119.6(6) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C25 C24 C23 119.9(6) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C27 C26 C23 122.8(6) . . ?
C27 C26 H26 118.6 . . ?
C23 C26 H26 118.6 . . ?
C5 N1 C11 108.4(5) . . ?
C5 N1 C10 124.8(6) . . ?
C11 N1 C10 126.7(5) . . ?
 
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
C3 C6 C5 N1 -179.6(5) . . . . ?
C12 C6 C5 N1 1.6(7) . . . . ?
C3 C6 C5 C4 0.5(10) . . . . ?
C12 C6 C5 C4 -178.4(6) . . . . ?
C3 C2 C1 C4 0.7(15) . . . . ?
C5 C6 C3 C2 0.2(9) . . . . ?
C12 C6 C3 C2 178.6(7) . . . . ?
C1 C2 C3 C6 -0.7(11) . . . . ?
N1 C5 C4 C1 179.6(7) . . . . ?
C6 C5 C4 C1 -0.5(11) . . . . ?
C2 C1 C4 C5 -0.1(13) . . . . ?
C10 C9 C8 C7 176.6(10) . . . . ?
C8 C9 C10 N1 70.8(17) . . . . ?
C3 C6 C12 C13 -0.8(12) . . . . ?
C5 C6 C12 C13 177.8(7) . . . . ?
C3 C6 C12 C11 -179.6(6) . . . . ?
C5 C6 C12 C11 -1.0(6) . . . . ?
C14 C15 C16 C13 3.6(8) . . . . ?
C14 C15 C16 C20 -177.9(6) . . . . ?
C11 C12 C13 C16 -1.4(8) . . . . ?
C6 C12 C13 C16 179.9(6) . . . . ?
C15 C16 C13 C12 -0.3(8) . . . . ?
C20 C16 C13 C12 -178.8(5) . . . . ?
C16 C15 C14 C11 -5.0(9) . . . . ?
C15 C14 C11 N1 -178.2(6) . . . . ?
C15 C14 C11 C12 3.2(8) . . . . ?
C13 C12 C11 N1 -178.9(5) . . . . ?
C6 C12 C11 N1 0.1(6) . . . . ?
C13 C12 C11 C14 -0.1(8) . . . . ?
C6 C12 C11 C14 178.9(5) . . . . ?
C17 C18 C20 C21 177.3(5) . . . . ?
C19 C18 C20 C21 -2.8(9) . . . . ?
C17 C18 C20 C16 -6.4(9) . . . . ?
C19 C18 C20 C16 173.5(6) . . . . ?
C13 C16 C20 C18 -58.9(8) . . . . ?
C15 C16 C20 C18 122.6(6) . . . . ?
C13 C16 C20 C21 117.4(6) . . . . ?
C15 C16 C20 C21 -61.1(7) . . . . ?
C18 C20 C21 C22 161.3(6) . . . . ?
C16 C20 C21 C22 -14.9(8) . . . . ?
C20 C21 C22 C23 -173.3(5) . . . . ?
C26 C23 C22 C21 165.3(6) . . . . ?
C24 C23 C22 C21 -10.2(9) . . . . ?
C27 C28 C25 C24 2.1(10) . . . . ?
C29 C28 C25 C24 -178.0(6) . . . . ?
C25 C28 C27 C26 -2.5(9) . . . . ?
C29 C28 C27 C26 177.6(6) . . . . ?
C28 C25 C24 C23 -0.3(10) . . . . ?
C26 C23 C24 C25 -1.2(9) . . . . ?
C22 C23 C24 C25 174.3(6) . . . . ?
C28 C27 C26 C23 1.1(10) . . . . ?
C24 C23 C26 C27 0.8(10) . . . . ?
C22 C23 C26 C27 -174.9(6) . . . . ?
C4 C5 N1 C11 178.4(7) . . . . ?
C6 C5 N1 C11 -1.5(7) . . . . ?
C4 C5 N1 C10 -0.1(12) . . . . ?
C6 C5 N1 C10 180.0(7) . . . . ?
C14 C11 N1 C5 -177.9(6) . . . . ?
C12 C11 N1 C5 0.9(7) . . . . ?
C14 C11 N1 C10 0.6(11) . . . . ?
C12 C11 N1 C10 179.3(7) . . . . ?
C9 C10 N1 C5 70.6(12) . . . . ?
C9 C10 N1 C11 -107.6(10) . . . . ?
 
_refine_diff_density_max    0.329
_refine_diff_density_min   -0.290
_refine_diff_density_rms    0.036

_shelxl_version_number 2014-3



