# Electronic Supplementary Material (ESI) for New Journal of Chemistry
# This journal is © The Royal Society of Chemistry and The Centre National de la Recherche Scientifique 2012


data_global
_journal_name_full               'New J.Chem.'
_journal_coden_cambridge         0440
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_name        'Zhaodi Liu'
_publ_contact_author_email       zhaodi_liu@163.com
_publ_author_name                'Zhaodi Liu'

data_liu
_database_code_depnum_ccdc_archive 'CCDC 894138'
#TrackingRef 'revised_894138.txt'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H17 N3 O3'
_chemical_formula_weight         359.38

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Trigonal
_symmetry_space_group_name_H-M   R-3

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   34.465(13)
_cell_length_b                   34.465(13)
_cell_length_c                   7.825(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     8050(5)
_cell_formula_units_Z            18
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4190
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      25.84

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3384
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9820
_exptl_absorpt_correction_T_max  0.9909
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(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  'CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13438
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_sigmaI/netI    0.0215
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.05
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3152
_reflns_number_gt                2409
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Siemens, 1996)'
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'

_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^)+(0.0460P)^2^+6.4458P] 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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3152
_refine_ls_number_parameters     246
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0415
_refine_ls_wR_factor_ref         0.1100
_refine_ls_wR_factor_gt          0.1007
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_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 0.87036(7) 0.27122(6) 0.2416(2) 0.0569(5) Uani 1 1 d . . .
C2 C 0.90525(9) 0.31274(7) 0.1874(3) 0.0797(7) Uani 1 1 d . . .
H2 H 0.9347 0.3192 0.1995 0.096 Uiso 1 1 calc R . .
C3 C 0.89670(11) 0.34418(8) 0.1166(3) 0.0888(8) Uani 1 1 d . . .
H3 H 0.9202 0.3716 0.0806 0.107 Uiso 1 1 calc R . .
C4 C 0.85310(12) 0.33474(8) 0.0993(3) 0.0876(8) Uani 1 1 d . . .
H4 H 0.8475 0.3564 0.0543 0.105 Uiso 1 1 calc R . .
C5 C 0.81760(9) 0.29387(8) 0.1470(3) 0.0783(7) Uani 1 1 d . . .
H5 H 0.7882 0.2875 0.1326 0.094 Uiso 1 1 calc R . .
C6 C 0.82710(7) 0.26223(6) 0.2178(2) 0.0581(5) Uani 1 1 d . . .
C7 C 0.79864(6) 0.19017(6) 0.3344(2) 0.0564(5) Uani 1 1 d . . .
H7 H 0.7739 0.1628 0.3630 0.068 Uiso 1 1 calc R . .
C8 C 0.83927(6) 0.19554(5) 0.3667(2) 0.0479(4) Uani 1 1 d . . .
C9 C 0.87894(6) 0.23759(6) 0.3220(3) 0.0596(5) Uani 1 1 d . . .
C10 C 0.84467(6) 0.15981(6) 0.4465(2) 0.0505(4) Uani 1 1 d . . .
H10 H 0.8733 0.1655 0.4733 0.061 Uiso 1 1 calc R . .
C11 C 0.81802(5) 0.08832(5) 0.5551(2) 0.0443(4) Uani 1 1 d . . .
C12 C 0.78349(5) 0.04632(6) 0.5959(2) 0.0490(4) Uani 1 1 d . . .
C13 C 0.85954(6) 0.09009(5) 0.5971(2) 0.0473(4) Uani 1 1 d . . .
C14 C 0.73423(6) 0.02923(7) 0.5844(3) 0.0724(6) Uani 1 1 d . . .
H14A H 0.7193 -0.0011 0.5437 0.109 Uiso 1 1 calc R . .
H14B H 0.7289 0.0476 0.5068 0.109 Uiso 1 1 calc R . .
H14C H 0.7229 0.0302 0.6954 0.109 Uiso 1 1 calc R . .
C15 C 0.77639(7) -0.02110(6) 0.7509(3) 0.0663(5) Uani 1 1 d . . .
H15A H 0.7469 -0.0268 0.7792 0.099 Uiso 1 1 calc R . .
H15B H 0.7926 -0.0187 0.8539 0.099 Uiso 1 1 calc R . .
H15C H 0.7742 -0.0453 0.6827 0.099 Uiso 1 1 calc R . .
C16 C 0.87557(5) 0.03005(5) 0.6948(2) 0.0448(4) Uani 1 1 d . . .
C17 C 0.86762(7) -0.01025(6) 0.6239(2) 0.0570(5) Uani 1 1 d . . .
H17 H 0.8422 -0.0273 0.5578 0.068 Uiso 1 1 calc R . .
C18 C 0.89790(8) -0.02479(7) 0.6525(3) 0.0730(6) Uani 1 1 d . . .
H18 H 0.8925 -0.0520 0.6072 0.088 Uiso 1 1 calc R . .
C19 C 0.93549(8) 0.00039(8) 0.7464(4) 0.0834(7) Uani 1 1 d . . .
H19 H 0.9558 -0.0095 0.7632 0.100 Uiso 1 1 calc R . .
C20 C 0.94370(7) 0.04047(7) 0.8168(3) 0.0728(6) Uani 1 1 d . . .
H20 H 0.9696 0.0575 0.8803 0.087 Uiso 1 1 calc R . .
C21 C 0.91340(6) 0.05544(6) 0.7935(2) 0.0535(5) Uani 1 1 d . . .
H21 H 0.9184 0.0821 0.8432 0.064 Uiso 1 1 calc R . .
N1 N 0.81129(5) 0.12131(5) 0.48012(18) 0.0498(4) Uani 1 1 d . . .
N2 N 0.84654(4) 0.04767(4) 0.6658(2) 0.0508(4) Uani 1 1 d . . .
N3 N 0.79993(4) 0.02053(4) 0.65518(19) 0.0498(4) Uani 1 1 d . . .
O1 O 0.79069(5) 0.22151(5) 0.26339(19) 0.0686(4) Uani 1 1 d . . .
O2 O 0.91710(5) 0.24509(5) 0.3499(3) 0.1007(6) Uani 1 1 d . . .
O3 O 0.89927(4) 0.11987(4) 0.57981(19) 0.0647(4) Uani 1 1 d . . .

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 0.0663(12) 0.0468(10) 0.0630(12) -0.0035(9) 0.0027(9) 0.0324(10)
C2 0.0904(16) 0.0532(13) 0.0933(17) 0.0031(11) 0.0117(13) 0.0342(12)
C3 0.128(2) 0.0546(13) 0.0831(17) 0.0039(11) 0.0100(16) 0.0452(15)
C4 0.156(3) 0.0716(16) 0.0597(14) 0.0014(12) -0.0027(15) 0.0752(19)
C5 0.1104(19) 0.0874(17) 0.0677(14) -0.0052(12) -0.0125(13) 0.0724(16)
C6 0.0745(14) 0.0556(11) 0.0548(11) -0.0029(9) -0.0020(10) 0.0404(11)
C7 0.0546(11) 0.0532(11) 0.0685(12) 0.0000(9) -0.0048(9) 0.0322(9)
C8 0.0469(10) 0.0447(10) 0.0575(11) -0.0071(8) -0.0030(8) 0.0270(8)
C9 0.0497(11) 0.0505(11) 0.0863(14) -0.0021(10) 0.0022(10) 0.0310(9)
C10 0.0445(10) 0.0484(10) 0.0640(12) -0.0044(8) -0.0054(8) 0.0274(9)
C11 0.0394(9) 0.0404(9) 0.0550(10) -0.0063(7) -0.0042(7) 0.0214(8)
C12 0.0396(9) 0.0458(10) 0.0613(11) -0.0075(8) -0.0028(8) 0.0212(8)
C13 0.0400(10) 0.0399(9) 0.0602(11) -0.0015(8) -0.0036(8) 0.0187(8)
C14 0.0399(11) 0.0603(12) 0.1114(18) -0.0005(12) -0.0037(11) 0.0210(10)
C15 0.0527(11) 0.0506(11) 0.0801(14) 0.0125(10) 0.0044(10) 0.0141(9)
C16 0.0416(9) 0.0435(9) 0.0488(10) 0.0053(7) 0.0020(7) 0.0209(8)
C17 0.0639(12) 0.0463(10) 0.0585(11) 0.0003(8) 0.0009(9) 0.0258(9)
C18 0.0806(16) 0.0517(12) 0.0956(17) 0.0123(11) 0.0223(13) 0.0398(12)
C19 0.0677(15) 0.0691(15) 0.128(2) 0.0313(14) 0.0143(14) 0.0454(13)
C20 0.0500(12) 0.0739(15) 0.0918(16) 0.0183(12) -0.0095(11) 0.0290(11)
C21 0.0476(10) 0.0506(10) 0.0590(11) 0.0015(8) -0.0036(8) 0.0221(9)
N1 0.0454(8) 0.0443(8) 0.0620(9) -0.0059(7) -0.0050(7) 0.0243(7)
N2 0.0360(8) 0.0396(8) 0.0726(10) 0.0035(7) -0.0051(7) 0.0158(6)
N3 0.0356(8) 0.0409(8) 0.0666(10) 0.0013(7) -0.0019(7) 0.0143(6)
O1 0.0625(9) 0.0717(9) 0.0861(10) 0.0001(7) -0.0115(7) 0.0443(8)
O2 0.0487(9) 0.0673(10) 0.187(2) 0.0212(11) 0.0033(10) 0.0299(8)
O3 0.0374(7) 0.0453(7) 0.1042(11) 0.0126(7) -0.0037(6) 0.0152(6)

_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 C6 1.375(3) . ?
C1 C2 1.398(3) . ?
C1 C9 1.473(3) . ?
C2 C3 1.374(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.376(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.378(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.400(3) . ?
C5 H5 0.9300 . ?
C6 O1 1.382(2) . ?
C7 C8 1.341(2) . ?
C7 O1 1.359(2) . ?
C7 H7 0.9300 . ?
C8 C9 1.453(3) . ?
C8 C10 1.473(2) . ?
C9 O2 1.226(2) . ?
C10 N1 1.276(2) . ?
C10 H10 0.9300 . ?
C11 C12 1.375(2) . ?
C11 N1 1.398(2) . ?
C11 C13 1.439(2) . ?
C12 N3 1.353(2) . ?
C12 C14 1.496(2) . ?
C13 O3 1.241(2) . ?
C13 N2 1.404(2) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 N3 1.454(2) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C21 1.385(2) . ?
C16 C17 1.390(2) . ?
C16 N2 1.425(2) . ?
C17 C18 1.383(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.359(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.379(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.389(3) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
N2 N3 1.3998(19) . ?

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
C6 C1 C2 118.05(19) . . ?
C6 C1 C9 120.15(17) . . ?
C2 C1 C9 121.80(19) . . ?
C3 C2 C1 121.1(2) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C2 C3 C4 119.5(2) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C3 C4 C5 121.4(2) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C4 C5 C6 118.0(2) . . ?
C4 C5 H5 121.0 . . ?
C6 C5 H5 121.0 . . ?
C1 C6 O1 121.70(16) . . ?
C1 C6 C5 121.8(2) . . ?
O1 C6 C5 116.46(19) . . ?
C8 C7 O1 125.37(18) . . ?
C8 C7 H7 117.3 . . ?
O1 C7 H7 117.3 . . ?
C7 C8 C9 119.28(16) . . ?
C7 C8 C10 121.60(16) . . ?
C9 C8 C10 119.12(15) . . ?
O2 C9 C8 122.85(17) . . ?
O2 C9 C1 121.76(18) . . ?
C8 C9 C1 115.38(16) . . ?
N1 C10 C8 122.12(15) . . ?
N1 C10 H10 118.9 . . ?
C8 C10 H10 118.9 . . ?
C12 C11 N1 123.03(15) . . ?
C12 C11 C13 108.10(14) . . ?
N1 C11 C13 128.82(15) . . ?
N3 C12 C11 110.16(14) . . ?
N3 C12 C14 121.84(16) . . ?
C11 C12 C14 127.98(16) . . ?
O3 C13 N2 123.27(15) . . ?
O3 C13 C11 132.23(16) . . ?
N2 C13 C11 104.49(13) . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N3 C15 H15A 109.5 . . ?
N3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 120.45(16) . . ?
C21 C16 N2 117.33(15) . . ?
C17 C16 N2 122.19(15) . . ?
C18 C17 C16 119.31(19) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C19 C18 C17 120.5(2) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C20 120.6(2) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C19 C20 C21 120.2(2) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C16 C21 C20 118.93(18) . . ?
C16 C21 H21 120.5 . . ?
C20 C21 H21 120.5 . . ?
C10 N1 C11 120.17(14) . . ?
N3 N2 C13 109.58(13) . . ?
N3 N2 C16 122.72(13) . . ?
C13 N2 C16 125.33(13) . . ?
C12 N3 N2 107.40(13) . . ?
C12 N3 C15 127.93(15) . . ?
N2 N3 C15 121.10(14) . . ?
C7 O1 C6 118.09(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
C6 C1 C2 C3 1.7(3) . . . . ?
C9 C1 C2 C3 -178.3(2) . . . . ?
C1 C2 C3 C4 0.3(4) . . . . ?
C2 C3 C4 C5 -1.9(4) . . . . ?
C3 C4 C5 C6 1.4(3) . . . . ?
C2 C1 C6 O1 178.19(18) . . . . ?
C9 C1 C6 O1 -1.7(3) . . . . ?
C2 C1 C6 C5 -2.2(3) . . . . ?
C9 C1 C6 C5 177.87(18) . . . . ?
C4 C5 C6 C1 0.7(3) . . . . ?
C4 C5 C6 O1 -179.69(18) . . . . ?
O1 C7 C8 C9 -0.8(3) . . . . ?
O1 C7 C8 C10 179.11(17) . . . . ?
C7 C8 C9 O2 178.9(2) . . . . ?
C10 C8 C9 O2 -1.0(3) . . . . ?
C7 C8 C9 C1 -0.5(3) . . . . ?
C10 C8 C9 C1 179.54(16) . . . . ?
C6 C1 C9 O2 -177.7(2) . . . . ?
C2 C1 C9 O2 2.4(3) . . . . ?
C6 C1 C9 C8 1.7(3) . . . . ?
C2 C1 C9 C8 -178.19(18) . . . . ?
C7 C8 C10 N1 4.0(3) . . . . ?
C9 C8 C10 N1 -176.08(17) . . . . ?
N1 C11 C12 N3 175.65(15) . . . . ?
C13 C11 C12 N3 -2.2(2) . . . . ?
N1 C11 C12 C14 -5.8(3) . . . . ?
C13 C11 C12 C14 176.37(19) . . . . ?
C12 C11 C13 O3 177.7(2) . . . . ?
N1 C11 C13 O3 0.0(3) . . . . ?
C12 C11 C13 N2 -1.13(19) . . . . ?
N1 C11 C13 N2 -178.82(16) . . . . ?
C21 C16 C17 C18 -0.1(3) . . . . ?
N2 C16 C17 C18 177.93(17) . . . . ?
C16 C17 C18 C19 -1.2(3) . . . . ?
C17 C18 C19 C20 1.1(4) . . . . ?
C18 C19 C20 C21 0.4(4) . . . . ?
C17 C16 C21 C20 1.5(3) . . . . ?
N2 C16 C21 C20 -176.60(16) . . . . ?
C19 C20 C21 C16 -1.7(3) . . . . ?
C8 C10 N1 C11 179.65(15) . . . . ?
C12 C11 N1 C10 179.43(17) . . . . ?
C13 C11 N1 C10 -3.2(3) . . . . ?
O3 C13 N2 N3 -175.04(16) . . . . ?
C11 C13 N2 N3 3.96(19) . . . . ?
O3 C13 N2 C16 -12.2(3) . . . . ?
C11 C13 N2 C16 166.76(16) . . . . ?
C21 C16 N2 N3 -144.70(16) . . . . ?
C17 C16 N2 N3 37.3(2) . . . . ?
C21 C16 N2 C13 54.6(2) . . . . ?
C17 C16 N2 C13 -123.39(19) . . . . ?
C11 C12 N3 N2 4.7(2) . . . . ?
C14 C12 N3 N2 -174.02(17) . . . . ?
C11 C12 N3 C15 163.16(17) . . . . ?
C14 C12 N3 C15 -15.5(3) . . . . ?
C13 N2 N3 C12 -5.41(19) . . . . ?
C16 N2 N3 C12 -168.74(15) . . . . ?
C13 N2 N3 C15 -165.68(16) . . . . ?
C16 N2 N3 C15 31.0(2) . . . . ?
C8 C7 O1 C6 0.9(3) . . . . ?
C1 C6 O1 C7 0.4(3) . . . . ?
C5 C6 O1 C7 -179.22(17) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.180
_refine_diff_density_min         -0.172
_refine_diff_density_rms         0.029