data_new

loop_
_journal_name_full                 'European Journal of Chemistry'
_journal_coden_ASTM                EJCUA9
_journal_volume                    8
_journal_issue                     1
_journal_year                      2017
_journal_page_first                1
_journal_page_last                 7

_audit_creation_method            SHELXL-97

_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety           'C21 H24 F N3'
_chemical_formula_sum  'C21 H24 F N3'
_chemical_formula_weight          337.43
 
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'
 
_symmetry_cell_setting            'Monoclinic'
_symmetry_space_group_name_H-M    P21/c:b1
_symmetry_space_group_name_Hall    '-P2ybc'
_symmetry_Int_Tables_number      14
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y-1/2, z-1/2'
 
_cell_length_a                    17.6087(11)
_cell_length_b                    5.9840(2)
_cell_length_c                    21.6813(16)
_cell_angle_alpha                 90.00
_cell_angle_beta                  126.496(4)
_cell_angle_gamma                 90.00
_cell_volume                      1836.56(19)
_cell_formula_units_Z             4
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     9979
_cell_measurement_theta_min       1.44
_cell_measurement_theta_max       28.23
 
_exptl_crystal_description        'prism.'
_exptl_crystal_colour             'colourless'
_exptl_crystal_size_max            0.640
_exptl_crystal_size_mid           0.480
_exptl_crystal_size_min            0.260
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.220
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              720
_exptl_absorpt_coefficient_mu     0.080
_exptl_absorpt_correction_type    integration
_exptl_absorpt_correction_T_min   0.9595
_exptl_absorpt_correction_T_max   0.9788
_exptl_absorpt_process_details    ?
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       296
_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   'STOE IPDS 2'
_diffrn_measurement_method           'w scan rotation'
_diffrn_detector_area_resol_mean  6.67
_diffrn_standards_number          0
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         1.999
_diffrn_reflns_number             12542
_diffrn_reflns_av_R_equivalents   0.0425
_diffrn_reflns_av_sigmaI/netI     0.0413
_diffrn_reflns_limit_h_min        -21
_diffrn_reflns_limit_h_max        21
_diffrn_reflns_limit_k_min        -7
_diffrn_reflns_limit_k_max        7
_diffrn_reflns_limit_l_min        -23
_diffrn_reflns_limit_l_max        26
_diffrn_reflns_theta_min          1.44
_diffrn_reflns_theta_max          26.00
_reflns_number_total              3619
_reflns_number_gt                 1800
_reflns_threshold_expression       I>2\s(I)
 
_computing_data_collection        'X-AREA (Stoe & Cie, 2002)'
_computing_cell_refinement        'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction         'X-RED (Stoe & Cie, 2002)'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     'Ortep-3 for Windows (Farrugia, 1997)' 
_computing_publication_material   'WinGX (Farrugia, 1998)'
 
_refine_special_details
;
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F^2^, conventional R-factors R are based
 on F, with F set to zero for negative F^2^. The threshold expression of
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F^2^ 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/[\s^2^(Fo^2^)+(0.0562P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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        0.0048(9)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^'
_refine_ls_number_reflns          3619
_refine_ls_number_parameters      227
_refine_ls_number_restraints      2
_refine_ls_R_factor_all           0.1072
_refine_ls_R_factor_gt            0.0447
_refine_ls_wR_factor_ref          0.1182
_refine_ls_wR_factor_gt           0.1004
_refine_ls_goodness_of_fit_ref    0.898
_refine_ls_restrained_S_all       0.899
_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
C1 C 0.83265(13) -0.0789(3) 0.09383(10) 0.0686(5) Uani 1 1 d . . .
C2 C 0.90646(14) -0.1896(4) 0.10133(11) 0.0820(6) Uani 1 1 d . . .
H2 H 0.9299 -0.3225 0.1288 0.098 Uiso 1 1 calc R . .
C3 C 0.94400(15) -0.0984(4) 0.06724(12) 0.0951(7) Uani 1 1 d . . .
H3 H 0.9934 -0.1710 0.0711 0.114 Uiso 1 1 calc R . .
C4 C 0.90951(17) 0.1017(5) 0.02671(12) 0.0966(7) Uani 1 1 d . . .
H4 H 0.9373 0.1625 0.0051 0.116 Uiso 1 1 calc R . .
C5 C 0.83553(17) 0.2100(4) 0.01817(11) 0.0899(7) Uani 1 1 d . . .
H5 H 0.8122 0.3419 -0.0099 0.108 Uiso 1 1 calc R . .
C6 C 0.79557(14) 0.1208(3) 0.05198(10) 0.0753(5) Uani 1 1 d . . .
C7 C 0.72019(16) 0.1829(4) 0.05507(13) 0.0946(7) Uani 1 1 d . . .
H7 H 0.6817 0.3078 0.0322 0.114 Uiso 1 1 calc R . .
C8 C 0.71460(15) 0.0282(4) 0.09713(13) 0.0938(7) Uani 1 1 d . . .
H8 H 0.6713 0.0311 0.1085 0.113 Uiso 1 1 calc R . .
C9 C 0.80415(16) -0.3121(4) 0.17511(13) 0.0919(7) Uani 1 1 d . . .
H9A H 0.8198 -0.4464 0.1598 0.110 Uiso 1 1 calc R . .
H9B H 0.7489 -0.3441 0.1733 0.110 Uiso 1 1 calc R . .
C10 C 0.88559(16) -0.2534(4) 0.25638(13) 0.0976(7) Uani 1 1 d . . .
H10A H 0.8991 -0.3803 0.2893 0.117 Uiso 1 1 calc R . .
H10B H 0.9412 -0.2255 0.2583 0.117 Uiso 1 1 calc R . .
C11 C 0.86675(15) -0.0514(4) 0.28703(12) 0.0943(6) Uani 1 1 d U . .
H11A H 0.9225 -0.0208 0.3386 0.113 Uiso 1 1 calc R . .
H11B H 0.8561 0.0766 0.2554 0.113 Uiso 1 1 calc R . .
C12 C 0.80993(15) -0.2102(3) 0.35425(12) 0.0873(6) Uani 1 1 d . . .
H12A H 0.8595 -0.1361 0.4014 0.105 Uiso 1 1 calc R . .
H12B H 0.8339 -0.3539 0.3523 0.105 Uiso 1 1 calc R . .
C13 C 0.72600(14) -0.2462(3) 0.35489(12) 0.0840(6) Uani 1 1 d . . .
H13A H 0.6796 -0.3359 0.3108 0.101 Uiso 1 1 calc R . .
H13B H 0.7457 -0.3286 0.4007 0.101 Uiso 1 1 calc R . .
C14 C 0.66576(16) 0.1132(3) 0.29356(12) 0.0852(6) Uani 1 1 d . . .
H14A H 0.6474 0.2587 0.3004 0.102 Uiso 1 1 calc R . .
H14B H 0.6140 0.0560 0.2439 0.102 Uiso 1 1 calc R . .
C15 C 0.75163(17) 0.1381(3) 0.29519(13) 0.0922(7) Uani 1 1 d . . .
H15A H 0.7365 0.2334 0.2531 0.111 Uiso 1 1 calc R . .
H15B H 0.8012 0.2104 0.3427 0.111 Uiso 1 1 calc R . .
C16 C 0.61264(13) -0.0468(3) 0.36551(10) 0.0716(5) Uani 1 1 d U . .
C17 C 0.61013(16) -0.2194(4) 0.40666(12) 0.0898(6) Uani 1 1 d . . .
H17 H 0.6533 -0.3359 0.4239 0.108 Uiso 1 1 calc R . .
C18 C 0.54521(17) -0.2234(4) 0.42276(14) 0.1002(7) Uani 1 1 d . . .
H18 H 0.5451 -0.3410 0.4507 0.120 Uiso 1 1 calc R . .
C19 C 0.48195(16) -0.0559(5) 0.39779(13) 0.0945(7) Uani 1 1 d . . .
C20 C 0.48099(17) 0.1135(5) 0.35703(14) 0.1073(8) Uani 1 1 d . . .
H20 H 0.4370 0.2280 0.3402 0.129 Uiso 1 1 calc R . .
C21 C 0.54485(17) 0.1191(4) 0.33997(13) 0.0973(7) Uani 1 1 d . . .
H21 H 0.5425 0.2364 0.3108 0.117 Uiso 1 1 calc R . .
F1 F 0.41817(9) -0.0601(3) 0.41385(9) 0.1341(6) Uani 1 1 d . . .
N1 N 0.78154(11) -0.1344(3) 0.12093(9) 0.0785(5) Uani 1 1 d . . .
N2 N 0.78609(11) -0.0759(3) 0.28913(8) 0.0774(4) Uani 1 1 d U . .
N3 N 0.68242(11) -0.0365(2) 0.35303(8) 0.0714(4) Uani 1 1 d U . .
 
loop_
 _atom_site_aniso_label
 _atom_site_aniso_U_11
 _atom_site_aniso_U_22
 _atom_site_aniso_U_33
 _atom_site_aniso_U_23
 _atom_site_aniso_U_13
 _atom_site_aniso_U_12
C1 0.0665(11) 0.0690(12) 0.0610(11) -0.0081(9) 0.0328(10) 0.0027(10)
C2 0.0837(14) 0.0831(14) 0.0766(13) 0.0060(11) 0.0463(12) 0.0155(11)
C3 0.0847(14) 0.124(2) 0.0801(14) 0.0070(14) 0.0508(13) 0.0175(14)
C4 0.0974(17) 0.1208(19) 0.0693(13) 0.0034(13) 0.0484(13) -0.0076(16)
C5 0.1007(17) 0.0819(14) 0.0635(13) 0.0032(10) 0.0360(13) 0.0028(13)
C6 0.0722(12) 0.0766(13) 0.0601(11) -0.0071(10) 0.0301(10) 0.0062(11)
C7 0.0904(16) 0.0921(17) 0.0801(15) -0.0026(12) 0.0392(13) 0.0247(13)
C8 0.0714(13) 0.1165(19) 0.0832(14) -0.0181(14) 0.0403(12) 0.0103(13)
C9 0.1077(17) 0.0777(14) 0.1075(18) -0.0105(13) 0.0734(16) -0.0097(12)
C10 0.0992(17) 0.1067(18) 0.0927(16) 0.0146(14) 0.0603(15) 0.0030(14)
C11 0.1001(14) 0.0990(16) 0.0811(13) -0.0107(12) 0.0525(13) -0.0241(13)
C12 0.0964(15) 0.0774(13) 0.0846(14) 0.0097(11) 0.0519(13) 0.0018(12)
C13 0.0933(15) 0.0658(12) 0.0875(14) 0.0132(10) 0.0508(13) 0.0037(11)
C14 0.1189(17) 0.0524(11) 0.0907(14) 0.0047(10) 0.0657(13) -0.0025(11)
C15 0.1353(19) 0.0582(13) 0.0898(15) -0.0023(10) 0.0705(15) -0.0152(12)
C16 0.0739(11) 0.0642(12) 0.0584(10) -0.0034(9) 0.0294(9) -0.0113(10)
C17 0.0868(15) 0.0770(14) 0.0949(15) 0.0208(12) 0.0482(13) 0.0029(11)
C18 0.0917(16) 0.1003(18) 0.1036(17) 0.0231(14) 0.0554(15) -0.0056(14)
C19 0.0730(14) 0.1125(19) 0.0858(15) 0.0079(14) 0.0406(12) -0.0028(14)
C20 0.0986(17) 0.1089(19) 0.1169(19) 0.0281(16) 0.0654(16) 0.0254(15)
C21 0.1119(17) 0.0755(14) 0.1038(16) 0.0292(12) 0.0637(15) 0.0194(14)
F1 0.0985(9) 0.1637(14) 0.1487(13) 0.0212(11) 0.0782(10) 0.0050(9)
N1 0.0748(11) 0.0821(11) 0.0767(10) -0.0068(9) 0.0440(9) 0.0022(9)
N2 0.0965(11) 0.0604(10) 0.0730(10) -0.0048(8) 0.0491(9) -0.0124(9)
N3 0.0895(10) 0.0505(8) 0.0667(9) 0.0033(7) 0.0423(8) -0.0035(8)
 
_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
C1 N1 1.376(2) . ?
C1 C2 1.380(3) . ?
C1 C6 1.405(3) . ?
C2 C3 1.365(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.393(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.366(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.390(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.418(3) . ?
C7 C8 1.343(3) . ?
C7 H7 0.9300 . ?
C8 N1 1.371(2) . ?
C8 H8 0.9300 . ?
C9 N1 1.454(2) . ?
C9 C10 1.510(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.508(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 N2 1.455(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 N2 1.452(2) . ?
C12 C13 1.502(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 N3 1.459(2) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 N3 1.450(2) . ?
C14 C15 1.499(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 N2 1.456(2) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.383(3) . ?
C16 C21 1.390(3) . ?
C16 N3 1.408(2) . ?
C17 C18 1.380(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.349(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.339(3) . ?
C19 F1 1.360(3) . ?
C20 C21 1.377(3) . ?
C20 H20 0.9300 . ?
C21 H21 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
N1 C1 C2 130.01(19) . . ?
N1 C1 C6 108.08(17) . . ?
C2 C1 C6 121.9(2) . . ?
C3 C2 C1 118.0(2) . . ?
C3 C2 H2 121.0 . . ?
C1 C2 H2 121.0 . . ?
C2 C3 C4 121.0(2) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C5 C4 C3 121.1(2) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C4 C5 C6 119.2(2) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C5 C6 C1 118.7(2) . . ?
C5 C6 C7 134.9(2) . . ?
C1 C6 C7 106.3(2) . . ?
C8 C7 C6 107.5(2) . . ?
C8 C7 H7 126.3 . . ?
C6 C7 H7 126.3 . . ?
C7 C8 N1 110.5(2) . . ?
C7 C8 H8 124.7 . . ?
N1 C8 H8 124.7 . . ?
N1 C9 C10 112.74(17) . . ?
N1 C9 H9A 109.0 . . ?
C10 C9 H9A 109.0 . . ?
N1 C9 H9B 109.0 . . ?
C10 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
C11 C10 C9 113.29(18) . . ?
C11 C10 H10A 108.9 . . ?
C9 C10 H10A 108.9 . . ?
C11 C10 H10B 108.9 . . ?
C9 C10 H10B 108.9 . . ?
H10A C10 H10B 107.7 . . ?
N2 C11 C10 114.05(18) . . ?
N2 C11 H11A 108.7 . . ?
C10 C11 H11A 108.7 . . ?
N2 C11 H11B 108.7 . . ?
C10 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
N2 C12 C13 111.79(17) . . ?
N2 C12 H12A 109.3 . . ?
C13 C12 H12A 109.3 . . ?
N2 C12 H12B 109.3 . . ?
C13 C12 H12B 109.3 . . ?
H12A C12 H12B 107.9 . . ?
N3 C13 C12 112.39(16) . . ?
N3 C13 H13A 109.1 . . ?
C12 C13 H13A 109.1 . . ?
N3 C13 H13B 109.1 . . ?
C12 C13 H13B 109.1 . . ?
H13A C13 H13B 107.9 . . ?
N3 C14 C15 111.89(17) . . ?
N3 C14 H14A 109.2 . . ?
C15 C14 H14A 109.2 . . ?
N3 C14 H14B 109.2 . . ?
C15 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
N2 C15 C14 112.29(16) . . ?
N2 C15 H15A 109.1 . . ?
C14 C15 H15A 109.1 . . ?
N2 C15 H15B 109.1 . . ?
C14 C15 H15B 109.1 . . ?
H15A C15 H15B 107.9 . . ?
C17 C16 C21 116.2(2) . . ?
C17 C16 N3 121.53(19) . . ?
C21 C16 N3 122.23(19) . . ?
C18 C17 C16 121.7(2) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C19 C18 C17 119.7(2) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C20 C19 C18 120.7(2) . . ?
C20 C19 F1 119.7(2) . . ?
C18 C19 F1 119.6(2) . . ?
C19 C20 C21 120.3(2) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C20 C21 C16 121.4(2) . . ?
C20 C21 H21 119.3 . . ?
C16 C21 H21 119.3 . . ?
C8 N1 C1 107.58(18) . . ?
C8 N1 C9 125.8(2) . . ?
C1 N1 C9 125.97(17) . . ?
C12 N2 C11 111.28(17) . . ?
C12 N2 C15 107.08(15) . . ?
C11 N2 C15 112.40(17) . . ?
C16 N3 C14 117.37(16) . . ?
C16 N3 C13 117.53(15) . . ?
C14 N3 C13 112.39(15) . . ?
 
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
N1 C1 C2 C3 178.91(19) . . . . ?
C6 C1 C2 C3 0.6(3) . . . . ?
C1 C2 C3 C4 0.6(3) . . . . ?
C2 C3 C4 C5 -1.6(3) . . . . ?
C3 C4 C5 C6 1.4(3) . . . . ?
C4 C5 C6 C1 -0.1(3) . . . . ?
C4 C5 C6 C7 -179.5(2) . . . . ?
N1 C1 C6 C5 -179.48(16) . . . . ?
C2 C1 C6 C5 -0.9(3) . . . . ?
N1 C1 C6 C7 0.0(2) . . . . ?
C2 C1 C6 C7 178.62(18) . . . . ?
C5 C6 C7 C8 179.9(2) . . . . ?
C1 C6 C7 C8 0.5(2) . . . . ?
C6 C7 C8 N1 -0.9(2) . . . . ?
N1 C9 C10 C11 61.1(2) . . . . ?
C9 C10 C11 N2 60.3(2) . . . . ?
N2 C12 C13 N3 -55.4(2) . . . . ?
N3 C14 C15 N2 56.0(2) . . . . ?
C21 C16 C17 C18 -1.4(3) . . . . ?
N3 C16 C17 C18 176.22(19) . . . . ?
C16 C17 C18 C19 0.3(4) . . . . ?
C17 C18 C19 C20 0.5(4) . . . . ?
C17 C18 C19 F1 -179.9(2) . . . . ?
C18 C19 C20 C21 0.0(4) . . . . ?
F1 C19 C20 C21 -179.6(2) . . . . ?
C19 C20 C21 C16 -1.3(4) . . . . ?
C17 C16 C21 C20 1.9(3) . . . . ?
N3 C16 C21 C20 -175.7(2) . . . . ?
C7 C8 N1 C1 0.9(2) . . . . ?
C7 C8 N1 C9 171.81(19) . . . . ?
C2 C1 N1 C8 -179.01(19) . . . . ?
C6 C1 N1 C8 -0.55(19) . . . . ?
C2 C1 N1 C9 10.1(3) . . . . ?
C6 C1 N1 C9 -171.41(17) . . . . ?
C10 C9 N1 C8 -94.3(2) . . . . ?
C10 C9 N1 C1 75.0(2) . . . . ?
C13 C12 N2 C11 -177.19(17) . . . . ?
C13 C12 N2 C15 59.6(2) . . . . ?
C10 C11 N2 C12 78.1(2) . . . . ?
C10 C11 N2 C15 -161.78(17) . . . . ?
C14 C15 N2 C12 -60.2(2) . . . . ?
C14 C15 N2 C11 177.27(16) . . . . ?
C17 C16 N3 C14 164.11(18) . . . . ?
C21 C16 N3 C14 -18.4(3) . . . . ?
C17 C16 N3 C13 25.2(3) . . . . ?
C21 C16 N3 C13 -157.33(18) . . . . ?
C15 C14 N3 C16 170.20(16) . . . . ?
C15 C14 N3 C13 -48.9(2) . . . . ?
C12 C13 N3 C16 -170.28(16) . . . . ?
C12 C13 N3 C14 48.9(2) . . . . ?
 
_diffrn_measured_fraction_theta_max    1.000
_diffrn_reflns_theta_full              26.00
_diffrn_measured_fraction_theta_full   1.000
_refine_diff_density_max    0.092
_refine_diff_density_min   -0.103
_refine_diff_density_rms    0.020