# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_I
_database_code_depnum_ccdc_archive 'CCDC 1496260'
_audit_update_record             
;
2016-07-27 deposited with the CCDC.
2016-09-08 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            Mustafa_091115
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H20 N6 O2'
_chemical_formula_iupac          ?
_chemical_formula_weight         448.48

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.5999(14)
_cell_length_b                   11.7125(15)
_cell_length_c                   11.9133(17)
_cell_angle_alpha                87.194(6)
_cell_angle_beta                 70.275(6)
_cell_angle_gamma                77.739(5)
_cell_volume                     1103.5(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_cell_measurement_temperature    293.(2)

_exptl_crystal_description       Needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             468

_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.617
_exptl_absorpt_correction_T_max  0.999

_exptl_special_details           
;
;

_diffrn_ambient_temperature      293.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω

_diffrn_detector_area_resol_mean 10.000

_diffrn_reflns_number            8725
_diffrn_reflns_av_R_equivalents  0.0708
_diffrn_reflns_av_sigmaI/netI    0.0976
_diffrn_reflns_theta_min         3.42
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_full        24.98
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14

_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 > 2sigma(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.
;

_reflns_number_total             3861
_reflns_number_gt                1660
_reflns_threshold_expression     >2sigma(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1544
_refine_ls_R_factor_gt           0.0580
_refine_ls_wR_factor_gt          0.1223
_refine_ls_wR_factor_ref         0.1644
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_restrained_S_all      0.983
_refine_ls_number_reflns         3861
_refine_ls_number_parameters     336
_refine_ls_number_restraints     81
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0702P)²+0.0000P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.176
_refine_diff_density_min         -0.206
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1 0.4202(4) 0.4859(3) 0.2388(3) 0.0963(11) Uani d D 1.0 A .
C C24 0.2967(5) 0.4456(3) 0.2732(4) 0.0711(11) Uani d DU 1.0 . .
O O2A 0.1524(8) 0.4984(6) 0.3561(6) 0.0752(16) Uani d PDU 0.552(7) A 1
C C25A 0.2101(13) 0.5438(8) 0.4630(8) 0.0684(18) Uani d PDU 0.552(7) A 1
H H25A 0.1486 0.5217 0.5425 0.082 Uiso calc PR 0.552(7) A 1
H H25B 0.331 0.5254 0.4476 0.082 Uiso calc PR 0.552(7) A 1
C C26A 0.1422(11) 0.6684(7) 0.4309(7) 0.078(2) Uani d PDU 0.552(7) A 1
H H26A 0.1566 0.7234 0.4819 0.117 Uiso calc PR 0.552(7) A 1
H H26B 0.0244 0.678 0.4416 0.117 Uiso calc PR 0.552(7) A 1
H H26C 0.2032 0.6819 0.3493 0.117 Uiso calc PR 0.552(7) A 1
O O2B 0.1979(9) 0.4506(6) 0.3917(6) 0.0583(15) Uani d PDU 0.448(7) A 2
C C25B 0.1683(16) 0.5963(9) 0.4248(11) 0.079(2) Uani d PDU 0.448(7) A 2
H H25C 0.2325 0.6411 0.3624 0.095 Uiso calc PR 0.448(7) A 2
H H25D 0.0519 0.6365 0.4617 0.095 Uiso calc PR 0.448(7) A 2
C C26B 0.2505(16) 0.5428(11) 0.5040(10) 0.091(3) Uani d PDU 0.448(7) A 2
H H26D 0.2646 0.6019 0.5507 0.136 Uiso calc PR 0.448(7) A 2
H H26E 0.3592 0.4972 0.4594 0.136 Uiso calc PR 0.448(7) A 2
H H26F 0.1837 0.4929 0.5559 0.136 Uiso calc PR 0.448(7) A 2
N N1 0.6292(3) 0.1791(2) -0.1153(2) 0.0458(7) Uani d . 1.0 A .
N N2 0.1494(3) 0.0967(2) 0.0446(2) 0.0443(7) Uani d . 1.0 A .
N N3 0.0907(4) 0.2329(2) 0.1969(3) 0.0507(8) Uani d . 1.0 A .
N N4 0.1257(4) 0.3183(2) 0.2520(3) 0.0579(9) Uani d . 1.0 . .
N N5 0.6194(4) -0.0489(3) -0.3062(3) 0.0694(10) Uani d . 1.0 A .
N N6 0.2124(3) -0.0404(2) -0.1052(2) 0.0540(8) Uani d . 1.0 A .
H H6A 0.1143 -0.0559 -0.07 0.065 Uiso calc R 1.0 . .
H H6B 0.2785 -0.0775 -0.17 0.065 Uiso calc R 1.0 . .
C C1 0.3976(4) 0.3011(3) 0.0944(3) 0.0475(9) Uani d . 1.0 . .
C C2 0.5558(4) 0.3258(3) 0.0409(3) 0.0514(10) Uani d . 1.0 A .
H H2 0.5878 0.3843 0.0728 0.062 Uiso calc R 1.0 . .
C C3 0.6682(4) 0.2624(3) -0.0617(3) 0.0475(9) Uani d . 1.0 . .
C C4 0.4731(4) 0.1552(3) -0.0643(3) 0.0427(9) Uani d . 1.0 . .
C C5 0.4230(4) 0.0671(3) -0.1141(3) 0.0432(9) Uani d . 1.0 A .
C C6 0.2629(4) 0.0424(3) -0.0585(3) 0.0429(9) Uani d . 1.0 . .
C C7 0.1998(4) 0.1772(3) 0.0906(3) 0.0437(8) Uani d . 1.0 . .
C C8 0.2690(5) 0.3526(3) 0.2035(3) 0.0566(10) Uani d . 1.0 A .
C C9 0.3551(4) 0.2133(3) 0.0404(3) 0.0415(8) Uani d . 1.0 A .
C C10 0.8430(4) 0.2827(3) -0.1166(3) 0.0477(9) Uani d . 1.0 A .
C C11 0.8910(5) 0.3800(3) -0.0890(4) 0.0704(12) Uani d . 1.0 . .
H H11 0.8123 0.4353 -0.0338 0.085 Uiso calc R 1.0 A .
C C12 1.0548(5) 0.3966(4) -0.1422(4) 0.0779(13) Uani d . 1.0 A .
H H12 1.0834 0.463 -0.1216 0.094 Uiso calc R 1.0 . .
C C13 1.1757(5) 0.3178(3) -0.2243(4) 0.0598(11) Uani d . 1.0 . .
C C14 1.1271(5) 0.2206(3) -0.2493(4) 0.0734(13) Uani d . 1.0 A .
H H14 1.2064 0.1646 -0.3033 0.088 Uiso calc R 1.0 . .
C C15 0.9649(5) 0.2030(3) -0.1971(4) 0.0681(12) Uani d . 1.0 . .
H H15 0.9375 0.1358 -0.2169 0.082 Uiso calc R 1.0 A .
C C16 1.3533(5) 0.3382(4) -0.2849(4) 0.0826(14) Uani d . 1.0 A .
H H16A 1.3797 0.3868 -0.2341 0.099 Uiso calc R 1.0 . .
H H16B 1.3603 0.3761 -0.3592 0.099 Uiso calc R 1.0 . .
H H16C 1.4323 0.2646 -0.2995 0.099 Uiso calc R 1.0 . .
C C17 0.5341(4) 0.0049(3) -0.2210(3) 0.0495(9) Uani d . 1.0 . .
C C18 -0.0608(4) 0.1955(3) 0.2682(3) 0.0491(9) Uani d . 1.0 . .
C C19 -0.0475(5) 0.0976(4) 0.3348(4) 0.0686(11) Uani d . 1.0 A .
H H19 0.0584 0.0527 0.3283 0.082 Uiso calc R 1.0 . .
C C20 -0.1918(6) 0.0651(4) 0.4121(4) 0.0756(13) Uani d . 1.0 . .
H H20 -0.1829 -0.0009 0.458 0.091 Uiso calc R 1.0 A .
C C21 -0.3490(6) 0.1317(5) 0.4204(4) 0.0759(14) Uani d . 1.0 A .
H H21 -0.4464 0.1113 0.4727 0.091 Uiso calc R 1.0 . .
C C22 -0.3600(5) 0.2268(4) 0.3518(4) 0.0757(13) Uani d . 1.0 . .
H H22 -0.4658 0.2704 0.356 0.091 Uiso calc R 1.0 A .
C C23 -0.2163(5) 0.2600(3) 0.2754(4) 0.0631(11) Uani d . 1.0 A .
H H23 -0.2256 0.3258 0.2293 0.076 Uiso calc R 1.0 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C24 . 1.191(4) ?
C24 O2A . 1.343(6) ?
C24 O2B . 1.377(7) ?
C24 C8 . 1.506(4) ?
O2A C25A . 1.659(8) ?
C25A C26A . 1.533(13) ?
C25A H25A . 0.97 ?
C25A H25B . 0.97 ?
C26A H26A . 0.96 ?
C26A H26B . 0.96 ?
C26A H26C . 0.96 ?
O2B C25B . 1.716(10) ?
C25B C26B . 1.409(17) ?
C25B H25C . 0.97 ?
C25B H25D . 0.97 ?
C26B H26D . 0.96 ?
C26B H26E . 0.96 ?
C26B H26F . 0.96 ?
N1 C3 . 1.348(4) ?
N1 C4 . 1.357(4) ?
N2 C7 . 1.327(3) ?
N2 C6 . 1.368(4) ?
N3 N4 . 1.358(3) ?
N3 C7 . 1.389(4) ?
N3 C18 . 1.439(4) ?
N4 C8 . 1.312(4) ?
N5 C17 . 1.153(4) ?
N6 C6 . 1.354(3) ?
N6 H6A . 0.86 ?
N6 H6B . 0.86 ?
C1 C2 . 1.381(5) ?
C1 C9 . 1.411(4) ?
C1 C8 . 1.448(5) ?
C2 C3 . 1.402(5) ?
C2 H2 . 0.93 ?
C3 C10 . 1.489(5) ?
C4 C9 . 1.408(4) ?
C4 C5 . 1.423(4) ?
C5 C6 . 1.397(4) ?
C5 C17 . 1.428(5) ?
C7 C9 . 1.413(4) ?
C10 C15 . 1.372(5) ?
C10 C11 . 1.381(4) ?
C11 C12 . 1.387(5) ?
C11 H11 . 0.93 ?
C12 C13 . 1.373(5) ?
C12 H12 . 0.93 ?
C13 C14 . 1.371(5) ?
C13 C16 . 1.518(5) ?
C14 C15 . 1.378(5) ?
C14 H14 . 0.93 ?
C15 H15 . 0.93 ?
C16 H16A . 0.96 ?
C16 H16B . 0.96 ?
C16 H16C . 0.96 ?
C18 C23 . 1.366(5) ?
C18 C19 . 1.369(5) ?
C19 C20 . 1.388(6) ?
C19 H19 . 0.93 ?
C20 C21 . 1.384(6) ?
C20 H20 . 0.93 ?
C21 C22 . 1.355(6) ?
C21 H21 . 0.93 ?
C22 C23 . 1.385(6) ?
C22 H22 . 0.93 ?
C23 H23 . 0.93 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 C24 O2A . . 123.3(4) ?
O1 C24 O2B . . 122.0(4) ?
O2A C24 O2B . . 34.2(3) ?
O1 C24 C8 . . 122.4(4) ?
O2A C24 C8 . . 111.8(4) ?
O2B C24 C8 . . 112.5(4) ?
C24 O2A C25A . . 105.4(6) ?
C26A C25A O2A . . 86.8(6) ?
C26A C25A H25A . . 114.2 ?
O2A C25A H25A . . 114.2 ?
C26A C25A H25B . . 114.2 ?
O2A C25A H25B . . 114.2 ?
H25A C25A H25B . . 111.4 ?
C25A C26A H26A . . 109.5 ?
C25A C26A H26B . . 109.5 ?
H26A C26A H26B . . 109.5 ?
C25A C26A H26C . . 109.5 ?
H26A C26A H26C . . 109.5 ?
H26B C26A H26C . . 109.5 ?
C24 O2B C25B . . 100.9(6) ?
C26B C25B O2B . . 77.9(8) ?
C26B C25B H25C . . 115.6 ?
O2B C25B H25C . . 115.6 ?
C26B C25B H25D . . 115.6 ?
O2B C25B H25D . . 115.6 ?
H25C C25B H25D . . 112.6 ?
C25B C26B H26D . . 109.5 ?
C25B C26B H26E . . 109.5 ?
H26D C26B H26E . . 109.5 ?
C25B C26B H26F . . 109.5 ?
H26D C26B H26F . . 109.5 ?
H26E C26B H26F . . 109.5 ?
C3 N1 C4 . . 117.1(3) ?
C7 N2 C6 . . 115.7(3) ?
N4 N3 C7 . . 123.7(3) ?
N4 N3 C18 . . 112.6(3) ?
C7 N3 C18 . . 123.2(2) ?
C8 N4 N3 . . 119.6(3) ?
C6 N6 H6A . . 120.0 ?
C6 N6 H6B . . 120.0 ?
H6A N6 H6B . . 120.0 ?
C2 C1 C9 . . 117.5(3) ?
C2 C1 C8 . . 127.6(3) ?
C9 C1 C8 . . 114.9(3) ?
C1 C2 C3 . . 119.8(3) ?
C1 C2 H2 . . 120.1 ?
C3 C2 H2 . . 120.1 ?
N1 C3 C2 . . 123.6(3) ?
N1 C3 C10 . . 115.8(3) ?
C2 C3 C10 . . 120.6(3) ?
N1 C4 C9 . . 122.5(3) ?
N1 C4 C5 . . 120.6(3) ?
C9 C4 C5 . . 116.9(3) ?
C6 C5 C4 . . 119.6(3) ?
C6 C5 C17 . . 119.9(3) ?
C4 C5 C17 . . 120.5(3) ?
N6 C6 N2 . . 115.8(3) ?
N6 C6 C5 . . 120.4(3) ?
N2 C6 C5 . . 123.7(3) ?
N2 C7 N3 . . 117.9(3) ?
N2 C7 C9 . . 125.9(3) ?
N3 C7 C9 . . 116.2(3) ?
N4 C8 C1 . . 123.3(3) ?
N4 C8 C24 . . 115.2(3) ?
C1 C8 C24 . . 121.3(3) ?
C4 C9 C1 . . 119.6(3) ?
C4 C9 C7 . . 118.2(3) ?
C1 C9 C7 . . 122.2(3) ?
C15 C10 C11 . . 117.0(3) ?
C15 C10 C3 . . 120.5(3) ?
C11 C10 C3 . . 122.5(3) ?
C10 C11 C12 . . 121.1(4) ?
C10 C11 H11 . . 119.5 ?
C12 C11 H11 . . 119.5 ?
C13 C12 C11 . . 121.8(3) ?
C13 C12 H12 . . 119.1 ?
C11 C12 H12 . . 119.1 ?
C14 C13 C12 . . 116.5(4) ?
C14 C13 C16 . . 122.0(4) ?
C12 C13 C16 . . 121.6(3) ?
C13 C14 C15 . . 122.3(4) ?
C13 C14 H14 . . 118.8 ?
C15 C14 H14 . . 118.8 ?
C10 C15 C14 . . 121.3(3) ?
C10 C15 H15 . . 119.4 ?
C14 C15 H15 . . 119.4 ?
C13 C16 H16A . . 109.5 ?
C13 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
C13 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
N5 C17 C5 . . 177.0(4) ?
C23 C18 C19 . . 120.0(4) ?
C23 C18 N3 . . 120.9(4) ?
C19 C18 N3 . . 118.9(4) ?
C18 C19 C20 . . 120.2(4) ?
C18 C19 H19 . . 119.9 ?
C20 C19 H19 . . 119.9 ?
C21 C20 C19 . . 119.5(5) ?
C21 C20 H20 . . 120.2 ?
C19 C20 H20 . . 120.2 ?
C22 C21 C20 . . 119.6(4) ?
C22 C21 H21 . . 120.2 ?
C20 C21 H21 . . 120.2 ?
C21 C22 C23 . . 121.0(4) ?
C21 C22 H22 . . 119.5 ?
C23 C22 H22 . . 119.5 ?
C18 C23 C22 . . 119.7(4) ?
C18 C23 H23 . . 120.2 ?
C22 C23 H23 . . 120.2 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O1 C24 O2A C25A . . . . -45.2(9) ?
O2B C24 O2A C25A . . . . 54.1(7) ?
C8 C24 O2A C25A . . . . 152.4(5) ?
C24 O2A C25A C26A . . . . 115.2(7) ?
O1 C24 O2B C25B . . . . 50.2(9) ?
O2A C24 O2B C25B . . . . -53.3(7) ?
C8 C24 O2B C25B . . . . -149.4(6) ?
C24 O2B C25B C26B . . . . -119.6(8) ?
C7 N3 N4 C8 . . . . 0.7(5) ?
C18 N3 N4 C8 . . . . 172.9(4) ?
C9 C1 C2 C3 . . . . -1.4(5) ?
C8 C1 C2 C3 . . . . 176.5(4) ?
C4 N1 C3 C2 . . . . -1.3(5) ?
C4 N1 C3 C10 . . . . 177.3(3) ?
C1 C2 C3 N1 . . . . 2.2(6) ?
C1 C2 C3 C10 . . . . -176.3(3) ?
C3 N1 C4 C9 . . . . -0.4(5) ?
C3 N1 C4 C5 . . . . -179.0(3) ?
N1 C4 C5 C6 . . . . 178.6(3) ?
C9 C4 C5 C6 . . . . -0.1(5) ?
N1 C4 C5 C17 . . . . -2.0(5) ?
C9 C4 C5 C17 . . . . 179.3(3) ?
C7 N2 C6 N6 . . . . 179.5(3) ?
C7 N2 C6 C5 . . . . 0.4(5) ?
C4 C5 C6 N6 . . . . 179.4(3) ?
C17 C5 C6 N6 . . . . 0.1(5) ?
C4 C5 C6 N2 . . . . -1.5(5) ?
C17 C5 C6 N2 . . . . 179.2(3) ?
C6 N2 C7 N3 . . . . -178.5(3) ?
C6 N2 C7 C9 . . . . 2.3(5) ?
N4 N3 C7 N2 . . . . -178.7(3) ?
C18 N3 C7 N2 . . . . 9.9(5) ?
N4 N3 C7 C9 . . . . 0.6(5) ?
C18 N3 C7 C9 . . . . -170.9(3) ?
N3 N4 C8 C1 . . . . -2.2(6) ?
N3 N4 C8 C24 . . . . -178.7(3) ?
C2 C1 C8 N4 . . . . -175.5(4) ?
C9 C1 C8 N4 . . . . 2.4(6) ?
C2 C1 C8 C24 . . . . 0.7(6) ?
C9 C1 C8 C24 . . . . 178.6(3) ?
O1 C24 C8 N4 . . . . -179.0(4) ?
O2A C24 C8 N4 . . . . -16.3(7) ?
O2B C24 C8 N4 . . . . 20.7(6) ?
O1 C24 C8 C1 . . . . 4.5(7) ?
O2A C24 C8 C1 . . . . 167.2(5) ?
O2B C24 C8 C1 . . . . -155.8(5) ?
N1 C4 C9 C1 . . . . 1.1(5) ?
C5 C4 C9 C1 . . . . 179.7(3) ?
N1 C4 C9 C7 . . . . -176.2(3) ?
C5 C4 C9 C7 . . . . 2.4(5) ?
C2 C1 C9 C4 . . . . -0.1(5) ?
C8 C1 C9 C4 . . . . -178.3(3) ?
C2 C1 C9 C7 . . . . 177.0(3) ?
C8 C1 C9 C7 . . . . -1.1(5) ?
N2 C7 C9 C4 . . . . -3.8(5) ?
N3 C7 C9 C4 . . . . 176.9(3) ?
N2 C7 C9 C1 . . . . 179.0(3) ?
N3 C7 C9 C1 . . . . -0.3(5) ?
N1 C3 C10 C15 . . . . -14.9(5) ?
C2 C3 C10 C15 . . . . 163.7(4) ?
N1 C3 C10 C11 . . . . 165.8(3) ?
C2 C3 C10 C11 . . . . -15.6(6) ?
C15 C10 C11 C12 . . . . 1.0(6) ?
C3 C10 C11 C12 . . . . -179.7(4) ?
C10 C11 C12 C13 . . . . 0.1(7) ?
C11 C12 C13 C14 . . . . -1.3(7) ?
C11 C12 C13 C16 . . . . 178.2(4) ?
C12 C13 C14 C15 . . . . 1.3(6) ?
C16 C13 C14 C15 . . . . -178.2(4) ?
C11 C10 C15 C14 . . . . -1.0(6) ?
C3 C10 C15 C14 . . . . 179.7(4) ?
C13 C14 C15 C10 . . . . -0.1(7) ?
C6 C5 C17 N5 . . . . -15.(8) ?
C4 C5 C17 N5 . . . . 166.(8) ?
N4 N3 C18 C23 . . . . 79.0(4) ?
C7 N3 C18 C23 . . . . -108.7(4) ?
N4 N3 C18 C19 . . . . -97.2(4) ?
C7 N3 C18 C19 . . . . 75.1(4) ?
C23 C18 C19 C20 . . . . -1.7(5) ?
N3 C18 C19 C20 . . . . 174.5(3) ?
C18 C19 C20 C21 . . . . 0.7(5) ?
C19 C20 C21 C22 . . . . 0.9(5) ?
C20 C21 C22 C23 . . . . -1.5(6) ?
C19 C18 C23 C22 . . . . 1.1(5) ?
N3 C18 C23 C22 . . . . -175.1(3) ?
C21 C22 C23 C18 . . . . 0.5(6) ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_User-defined
_database_code_depnum_ccdc_archive 'CCDC 1496261'
_audit_update_record             
;
2016-07-27 deposited with the CCDC.
2016-09-08 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C16 H10 N6 O'
_chemical_formula_moiety         'C16 H10 N6 O'
_chemical_formula_weight         302.29
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_Int_Tables_number      60
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,+Z
3 +X,-Y,1/2+Z
4 1/2-X,1/2-Y,1/2+Z
5 -X,-Y,-Z
6 1/2+X,1/2-Y,-Z
7 -X,+Y,1/2-Z
8 1/2+X,1/2+Y,1/2-Z
#------------------------------------------------------------------------------
_cell_length_a                   13.79(6)
_cell_length_b                   7.03(3)
_cell_length_c                   29.43(11)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     2854(18)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    67
_cell_measurement_theta_min      9.63
_cell_measurement_theta_max      25.07
_cell_measurement_temperature    293
#------------------------------------------------------------------------------
_exptl_crystal_description       Platelet
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.030
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1248.00
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.119
_exptl_absorpt_correction_T_max  0.997

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      293
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            11818
_diffrn_reflns_av_R_equivalents  0.1244
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             2518
_reflns_number_gt                1051
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0794
_refine_ls_wR_factor_ref         0.2455
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         2518
_refine_ls_number_parameters     209
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1207P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.200
_refine_diff_density_min         -0.190
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
O1 O 0.5647(2) 0.7174(6) 0.79618(9) 0.0774(12) Uani 1.0 8 d . . .
N1 N 0.6567(3) 0.6394(7) 0.87281(11) 0.0646(13) Uani 1.0 8 d . . .
N2 N 0.5725(3) 0.6269(6) 0.89078(11) 0.0618(12) Uani 1.0 8 d . . .
N3 N 0.4021(3) 0.7293(6) 0.79968(11) 0.0639(12) Uani 1.0 8 d . . .
N4 N 0.2417(3) 0.8942(7) 0.71521(13) 0.0763(14) Uani 1.0 8 d . . .
N5 N 0.0548(3) 0.7183(9) 0.81759(14) 0.1050(19) Uani 1.0 8 d . . .
N6 N 0.1631(3) 0.6237(9) 0.91546(14) 0.0910(17) Uani 1.0 8 d . . .
C1 C 0.7406(3) 0.6124(8) 0.89914(13) 0.0577(13) Uani 1.0 8 d . . .
C2 C 0.8291(3) 0.6383(8) 0.87867(14) 0.0666(15) Uani 1.0 8 d . . .
C3 C 0.9121(3) 0.6193(9) 0.90364(16) 0.0751(16) Uani 1.0 8 d . . .
C4 C 0.9067(4) 0.5698(9) 0.94901(17) 0.0834(18) Uani 1.0 8 d . . .
C5 C 0.8175(4) 0.5425(9) 0.96885(16) 0.0802(18) Uani 1.0 8 d . . .
C6 C 0.7347(4) 0.5632(9) 0.94417(14) 0.0717(16) Uani 1.0 8 d . . .
C7 C 0.4911(3) 0.6559(8) 0.86681(13) 0.0600(14) Uani 1.0 8 d . . .
C8 C 0.4905(3) 0.7029(8) 0.81889(14) 0.0625(14) Uani 1.0 8 d . . .
C9 C 0.3140(3) 0.7172(7) 0.82063(13) 0.0545(13) Uani 1.0 8 d . . .
C10 C 0.3174(3) 0.6633(8) 0.86789(13) 0.0587(14) Uani 1.0 8 d . . .
C11 C 0.4027(3) 0.6362(8) 0.89028(13) 0.0579(14) Uani 1.0 8 d . . .
C12 C 0.2327(3) 0.7561(8) 0.79577(14) 0.0586(13) Uani 1.0 8 d . . .
C13 C 0.2394(3) 0.8317(8) 0.75066(16) 0.0622(14) Uani 1.0 8 d . . .
C14 C 0.1349(4) 0.7329(9) 0.81012(15) 0.0700(15) Uani 1.0 8 d . . .
C15 C 0.2295(4) 0.6426(8) 0.89320(14) 0.0664(15) Uani 1.0 8 d . . .
C16 C 0.4046(4) 0.5908(10) 0.94007(13) 0.0806(18) Uani 1.0 8 d . . .
H1 H 0.6620 0.6646 0.8443 0.0776 Uiso 1.0 8 calc R . .
H2 H 0.8325 0.6686 0.8480 0.0800 Uiso 1.0 8 calc R . .
H3 H 0.4014 0.7566 0.7712 0.0767 Uiso 1.0 8 calc R . .
H3A H 0.9721 0.6397 0.8901 0.0901 Uiso 1.0 8 calc R . .
H4 H 0.9631 0.5550 0.9660 0.1001 Uiso 1.0 8 calc R . .
H5 H 0.8137 0.5095 0.9994 0.0962 Uiso 1.0 8 calc R . .
H6 H 0.6745 0.5442 0.9577 0.0860 Uiso 1.0 8 calc R . .
H16A H 0.3446 0.6297 0.9537 0.0967 Uiso 1.0 8 calc R . .
H16B H 0.4574 0.6572 0.9542 0.0967 Uiso 1.0 8 calc R . .
H16C H 0.4131 0.4563 0.9441 0.0967 Uiso 1.0 8 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_structure_solution    'Superflip (Palatinus, et al., 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
O1 C8 1.226(7) yes . .
N1 N2 1.279(7) yes . .
N1 C1 1.406(7) yes . .
N2 C7 1.341(7) yes . .
N3 C8 1.357(7) yes . .
N3 C9 1.364(7) yes . .
N4 C13 1.133(8) yes . .
N5 C14 1.131(8) yes . .
N6 C15 1.134(7) yes . .
C1 C2 1.373(8) yes . .
C1 C6 1.372(8) yes . .
C2 C3 1.367(8) yes . .
C3 C4 1.382(9) yes . .
C4 C5 1.376(9) yes . .
C5 C6 1.361(8) yes . .
C7 C8 1.448(8) yes . .
C7 C11 1.408(8) yes . .
C9 C10 1.442(8) yes . .
C9 C12 1.366(7) yes . .
C10 C11 1.363(8) yes . .
C10 C15 1.429(8) yes . .
C11 C16 1.500(8) yes . .
C12 C13 1.433(8) yes . .
C12 C14 1.423(9) yes . .
N1 H1 0.860 no . .
N3 H3 0.860 no . .
C2 H2 0.930 no . .
C3 H3A 0.930 no . .
C4 H4 0.930 no . .
C5 H5 0.930 no . .
C6 H6 0.930 no . .
C16 H16A 0.960 no . .
C16 H16B 0.960 no . .
C16 H16C 0.960 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
N2 N1 C1 120.7(5) yes . . .
N1 N2 C7 122.1(5) yes . . .
C8 N3 C9 127.1(5) yes . . .
N1 C1 C2 118.2(5) yes . . .
N1 C1 C6 121.2(4) yes . . .
C2 C1 C6 120.7(4) yes . . .
C1 C2 C3 119.7(5) yes . . .
C2 C3 C4 120.0(5) yes . . .
C3 C4 C5 119.5(5) yes . . .
C4 C5 C6 120.6(6) yes . . .
C1 C6 C5 119.5(5) yes . . .
N2 C7 C8 123.5(4) yes . . .
N2 C7 C11 116.8(5) yes . . .
C8 C7 C11 119.7(4) yes . . .
O1 C8 N3 120.7(5) yes . . .
O1 C8 C7 123.0(4) yes . . .
N3 C8 C7 116.3(4) yes . . .
N3 C9 C10 115.1(4) yes . . .
N3 C9 C12 118.4(5) yes . . .
C10 C9 C12 126.5(4) yes . . .
C9 C10 C11 122.1(4) yes . . .
C9 C10 C15 120.2(4) yes . . .
C11 C10 C15 117.8(5) yes . . .
C7 C11 C10 119.8(5) yes . . .
C7 C11 C16 119.0(4) yes . . .
C10 C11 C16 121.1(4) yes . . .
C9 C12 C13 121.2(5) yes . . .
C9 C12 C14 126.6(5) yes . . .
C13 C12 C14 112.2(4) yes . . .
N4 C13 C12 177.6(5) yes . . .
N5 C14 C12 173.8(5) yes . . .
N6 C15 C10 175.9(5) yes . . .
N2 N1 H1 119.663 no . . .
C1 N1 H1 119.662 no . . .
C8 N3 H3 116.457 no . . .
C9 N3 H3 116.463 no . . .
C1 C2 H2 120.152 no . . .
C3 C2 H2 120.155 no . . .
C2 C3 H3A 120.024 no . . .
C4 C3 H3A 120.010 no . . .
C3 C4 H4 120.224 no . . .
C5 C4 H4 120.233 no . . .
C4 C5 H5 119.699 no . . .
C6 C5 H5 119.694 no . . .
C1 C6 H6 120.250 no . . .
C5 C6 H6 120.269 no . . .
C11 C16 H16A 109.471 no . . .
C11 C16 H16B 109.486 no . . .
C11 C16 H16C 109.475 no . . .
H16A C16 H16B 109.459 no . . .
H16A C16 H16C 109.467 no . . .
H16B C16 H16C 109.470 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
N2 N1 C1 C2 -176.3(4) no . . . .
N2 N1 C1 C6 3.1(7) no . . . .
C1 N1 N2 C7 178.5(4) no . . . .
N1 N2 C7 C8 0.3(8) no . . . .
N1 N2 C7 C11 179.4(4) no . . . .
C8 N3 C9 C10 -2.5(7) no . . . .
C8 N3 C9 C12 177.5(5) no . . . .
C9 N3 C8 O1 179.8(5) no . . . .
C9 N3 C8 C7 0.3(8) no . . . .
N1 C1 C2 C3 177.9(4) no . . . .
N1 C1 C6 C5 -178.5(5) no . . . .
C2 C1 C6 C5 0.9(8) no . . . .
C6 C1 C2 C3 -1.6(8) no . . . .
C1 C2 C3 C4 1.5(9) no . . . .
C2 C3 C4 C5 -0.9(9) no . . . .
C3 C4 C5 C6 0.2(9) no . . . .
C4 C5 C6 C1 -0.2(9) no . . . .
N2 C7 C8 O1 1.0(9) no . . . .
N2 C7 C8 N3 -179.5(5) no . . . .
N2 C7 C11 C10 -179.8(4) no . . . .
N2 C7 C11 C16 1.9(7) no . . . .
C8 C7 C11 C10 -0.7(8) no . . . .
C8 C7 C11 C16 -179.0(4) no . . . .
C11 C7 C8 O1 -178.1(5) no . . . .
C11 C7 C8 N3 1.4(7) no . . . .
N3 C9 C10 C11 3.2(7) no . . . .
N3 C9 C10 C15 -178.8(4) no . . . .
N3 C9 C12 C13 -8.1(7) no . . . .
N3 C9 C12 C14 173.2(5) no . . . .
C10 C9 C12 C13 171.9(5) no . . . .
C10 C9 C12 C14 -6.8(9) no . . . .
C12 C9 C10 C11 -176.8(5) no . . . .
C12 C9 C10 C15 1.2(8) no . . . .
C9 C10 C11 C7 -1.7(8) no . . . .
C9 C10 C11 C16 176.6(4) no . . . .
C15 C10 C11 C7 -179.7(5) no . . . .
C15 C10 C11 C16 -1.5(7) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
O1 N1 2.645(9) no . .
O1 N2 2.858(11) no . .
O1 C9 3.531(15) no . .
N1 C8 2.823(10) no . .
N1 C11 3.539(15) no . .
N2 C2 3.557(16) no . .
N2 C6 2.770(10) no . .
N2 C10 3.591(15) no . .
N2 C16 2.743(10) no . .
N3 N4 3.523(10) no . .
N3 C11 2.746(11) no . .
N3 C13 2.762(10) no . .
N4 C9 3.488(12) no . .
N4 C14 3.355(11) no . .
N5 N6 3.312(12) no . .
N5 C9 3.576(16) no . .
N5 C13 3.317(11) no . .
N5 C15 3.323(11) no . .
N6 C9 3.542(11) no . .
N6 C11 3.387(15) no . .
N6 C14 3.217(13) no . .
N6 C16 3.416(15) no . .
C1 C4 2.737(11) no . .
C1 C7 3.582(15) no . .
C2 C5 2.743(12) no . .
C3 C6 2.750(11) no . .
C7 C9 2.828(11) no . .
C8 C10 2.803(11) no . .
C10 C14 3.076(11) no . .
C12 C15 2.977(12) no . .
C14 C15 2.843(11) no . .
C15 C16 2.804(11) no . .
O1 O1 3.251(10) no . 7_656
O1 N3 2.859(11) no . 7_656
O1 N4 2.964(12) no . 7_656
O1 N4 3.352(11) no . 8_546
O1 C8 3.472(13) no . 7_656
O1 C13 3.137(11) no . 7_656
N1 N4 3.447(10) no . 7_656
N1 N4 3.325(10) no . 8_546
N1 C2 3.534(13) no . 2_645
N1 C2 3.518(13) no . 2_655
N2 C3 3.596(14) no . 2_645
N2 C3 3.490(13) no . 2_655
N2 C4 3.567(12) no . 2_655
N3 O1 2.859(11) no . 7_656
N3 N5 3.530(13) no . 2_555
N3 C14 3.541(13) no . 2_545
N3 C14 3.591(14) no . 2_555
N4 O1 2.964(12) no . 7_656
N4 O1 3.352(11) no . 8_456
N4 N1 3.447(10) no . 7_656
N4 N1 3.325(10) no . 8_456
N4 N4 3.524(13) no . 2_545
N4 N4 3.524(13) no . 2_555
N4 C2 3.439(11) no . 7_656
N4 C2 3.469(11) no . 8_456
N4 C12 3.496(11) no . 2_555
N4 C13 3.259(12) no . 2_555
N5 N3 3.530(13) no . 2_545
N5 C3 3.281(11) no . 1_455
N5 C7 3.460(12) no . 2_555
N5 C8 3.465(14) no . 2_555
N6 C3 3.479(15) no . 1_455
N6 C10 3.538(12) no . 2_545
N6 C16 3.491(13) no . 2_555
C1 C1 3.526(14) no . 2_645
C1 C1 3.526(14) no . 2_655
C1 C2 3.522(13) no . 2_645
C1 C6 3.453(12) no . 2_655
C2 N1 3.518(13) no . 2_645
C2 N1 3.534(13) no . 2_655
C2 N4 3.439(11) no . 7_656
C2 N4 3.469(11) no . 8_546
C2 C1 3.522(13) no . 2_655
C3 N2 3.490(13) no . 2_645
C3 N2 3.596(14) no . 2_655
C3 N5 3.281(11) no . 1_655
C3 N6 3.479(15) no . 1_655
C4 N2 3.567(12) no . 2_645
C5 C6 3.522(14) no . 2_645
C6 C1 3.453(12) no . 2_645
C6 C5 3.522(14) no . 2_655
C6 C6 3.542(14) no . 2_645
C6 C6 3.542(14) no . 2_655
C7 N5 3.460(12) no . 2_545
C8 O1 3.472(13) no . 7_656
C8 N5 3.465(14) no . 2_545
C9 C12 3.387(12) no . 2_545
C9 C13 3.484(11) no . 2_545
C9 C14 3.492(13) no . 2_545
C10 N6 3.538(12) no . 2_555
C10 C14 3.534(12) no . 2_545
C10 C15 3.512(13) no . 2_555
C12 N4 3.496(11) no . 2_545
C12 C9 3.387(12) no . 2_555
C12 C12 3.549(14) no . 2_545
C12 C12 3.549(14) no . 2_555
C12 C13 3.289(12) no . 2_545
C13 O1 3.137(11) no . 7_656
C13 N4 3.259(12) no . 2_545
C13 C9 3.484(11) no . 2_555
C13 C12 3.289(12) no . 2_555
C13 C13 3.529(14) no . 2_545
C13 C13 3.529(14) no . 2_555
C14 N3 3.591(14) no . 2_545
C14 N3 3.541(13) no . 2_555
C14 C9 3.492(13) no . 2_555
C14 C10 3.534(12) no . 2_555
C15 C10 3.512(13) no . 2_545
C15 C15 3.562(14) no . 2_545
C15 C15 3.562(14) no . 2_555
C16 N6 3.491(13) no . 2_545
O1 H1 1.9865 no . .
O1 H3 2.3838 no . .
N1 H2 2.5408 no . .
N1 H6 2.5987 no . .
N2 H6 2.4897 no . .
N2 H16B 2.4593 no . .
N2 H16C 2.9554 no . .
N4 H3 2.9161 no . .
N6 H16A 2.7442 no . .
C1 H3A 3.2092 no . .
C1 H5 3.2008 no . .
C2 H1 2.5224 no . .
C2 H4 3.2193 no . .
C2 H6 3.2237 no . .
C3 H5 3.2215 no . .
C4 H2 3.2208 no . .
C4 H6 3.2174 no . .
C5 H3A 3.2224 no . .
C6 H1 3.1852 no . .
C6 H2 3.2228 no . .
C6 H4 3.2152 no . .
C7 H1 2.4481 no . .
C7 H3 3.1539 no . .
C7 H16A 3.2647 no . .
C7 H16B 2.6143 no . .
C7 H16C 2.8821 no . .
C8 H1 2.4951 no . .
C10 H3 3.1420 no . .
C10 H16A 2.5649 no . .
C10 H16B 3.1919 no . .
C10 H16C 2.9824 no . .
C12 H3 2.4360 no . .
C13 H3 2.3737 no . .
C15 H16A 2.3872 no . .
C15 H16C 3.2196 no . .
H1 H2 2.3537 no . .
H1 H6 3.4471 no . .
H2 H3A 2.2991 no . .
H3A H4 2.3150 no . .
H4 H5 2.3045 no . .
H5 H6 2.2908 no . .
H6 H16B 3.0985 no . .
O1 H3 2.0558 no . 7_656
N1 H2 3.3946 no . 2_645
N2 H3A 3.4815 no . 2_645
N3 H3 3.4246 no . 7_656
N4 H1 2.7276 no . 7_656
N4 H1 2.8098 no . 8_456
N4 H2 2.6498 no . 7_656
N4 H2 2.9577 no . 8_456
N5 H2 3.2107 no . 1_455
N5 H3 3.5734 no . 2_545
N5 H3A 2.4814 no . 1_455
N6 H3A 2.7392 no . 1_455
N6 H4 3.1706 no . 1_455
N6 H5 2.6940 no . 5_667
N6 H16C 2.6999 no . 2_555
C2 H1 3.4831 no . 2_645
C3 H6 3.5903 no . 2_655
C3 H16C 3.5849 no . 2_655
C4 H4 3.2007 no . 5_767
C4 H6 3.5291 no . 2_655
C4 H16B 3.4569 no . 2_645
C4 H16B 3.5049 no . 6_567
C5 H6 3.5213 no . 2_645
C5 H6 3.5455 no . 2_655
C5 H16A 3.4136 no . 5_667
C5 H16A 3.2629 no . 6_567
C6 H5 3.5971 no . 2_655
C6 H16A 3.4733 no . 5_667
C7 H3A 3.5072 no . 2_655
C8 H3 3.0646 no . 7_656
C13 H1 3.3228 no . 7_656
C13 H2 3.2746 no . 7_656
C14 H3 3.5753 no . 2_545
C14 H3A 3.3174 no . 1_455
C15 H3A 3.5500 no . 1_455
C15 H5 3.3897 no . 5_667
C15 H16C 3.3137 no . 2_555
C16 H5 3.5684 no . 5_667
C16 H5 3.5564 no . 6_467
C16 H6 3.3376 no . 5_667
H1 N4 2.7276 no . 7_656
H1 N4 2.8098 no . 8_546
H1 C2 3.4831 no . 2_655
H1 C13 3.3228 no . 7_656
H1 H2 3.4914 no . 2_645
H1 H2 3.5465 no . 2_655
H1 H3 3.5698 no . 7_656
H2 N1 3.3946 no . 2_655
H2 N4 2.6498 no . 7_656
H2 N4 2.9577 no . 8_546
H2 N5 3.2107 no . 1_655
H2 C13 3.2746 no . 7_656
H2 H1 3.5465 no . 2_645
H2 H1 3.4914 no . 2_655
H3 O1 2.0558 no . 7_656
H3 N3 3.4246 no . 7_656
H3 N5 3.5734 no . 2_555
H3 C8 3.0646 no . 7_656
H3 C14 3.5753 no . 2_555
H3 H1 3.5698 no . 7_656
H3 H3 2.9904 no . 7_656
H3A N2 3.4815 no . 2_655
H3A N5 2.4814 no . 1_655
H3A N6 2.7392 no . 1_655
H3A C7 3.5072 no . 2_645
H3A C14 3.3174 no . 1_655
H3A C15 3.5500 no . 1_655
H3A H16C 3.1612 no . 2_655
H4 N6 3.1706 no . 1_655
H4 C4 3.2007 no . 5_767
H4 H4 2.3741 no . 5_767
H4 H5 3.2729 no . 5_767
H4 H16B 3.0246 no . 2_645
H4 H16B 3.1005 no . 6_567
H4 H16C 3.3612 no . 2_655
H5 N6 2.6940 no . 5_667
H5 C6 3.5971 no . 2_645
H5 C15 3.3897 no . 5_667
H5 C16 3.5684 no . 5_667
H5 C16 3.5564 no . 6_567
H5 H4 3.2729 no . 5_767
H5 H6 3.4987 no . 2_645
H5 H16A 2.7615 no . 5_667
H5 H16A 2.9192 no . 6_567
H5 H16B 3.3591 no . 6_567
H5 H16C 3.5490 no . 5_667
H6 C3 3.5903 no . 2_645
H6 C4 3.5291 no . 2_645
H6 C5 3.5455 no . 2_645
H6 C5 3.5213 no . 2_655
H6 C16 3.3376 no . 5_667
H6 H5 3.4987 no . 2_655
H6 H16A 2.8907 no . 5_667
H6 H16B 3.4684 no . 5_667
H6 H16C 3.1307 no . 5_667
H16A C5 3.4136 no . 5_667
H16A C5 3.2629 no . 6_467
H16A C6 3.4733 no . 5_667
H16A H5 2.7615 no . 5_667
H16A H5 2.9192 no . 6_467
H16A H6 2.8907 no . 5_667
H16B C4 3.4569 no . 2_655
H16B C4 3.5049 no . 6_467
H16B H4 3.0246 no . 2_655
H16B H4 3.1005 no . 6_467
H16B H5 3.3591 no . 6_467
H16B H6 3.4684 no . 5_667
H16B H16C 3.5740 no . 5_667
H16C N6 2.6999 no . 2_545
H16C C3 3.5849 no . 2_645
H16C C15 3.3137 no . 2_545
H16C H3A 3.1612 no . 2_645
H16C H4 3.3612 no . 2_645
H16C H5 3.5490 no . 5_667
H16C H6 3.1307 no . 5_667
H16C H16B 3.5740 no . 5_667

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H1 O1 . . . 2.645(9) 0.860 1.986 132.5 no
N3 H3 O1 . . 7_656 2.859(11) 0.860 2.056 155.2 no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_User-defined
_database_code_depnum_ccdc_archive 'CCDC 1496321'
_audit_update_record             
;
2016-07-27 deposited with the CCDC.
2016-09-08 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C21 H20 N6 O2'
_chemical_formula_moiety         'C21 H20 N6 O2'
_chemical_formula_weight         388.43
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   7.038(6)
_cell_length_b                   11.242(9)
_cell_length_c                   13.208(11)
_cell_angle_alpha                69.924(12)
_cell_angle_beta                 75.476(18)
_cell_angle_gamma                82.35(2)
_cell_volume                     948.8(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    313
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      27.00
_cell_measurement_temperature    150
#------------------------------------------------------------------------------
_exptl_crystal_description       Needle
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             408.00
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.722
_exptl_absorpt_correction_T_max  0.998

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      150
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            9352
_diffrn_reflns_av_R_equivalents  0.0818
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             4309
_reflns_number_gt                1965
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0544
_refine_ls_wR_factor_ref         0.1543
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4309
_refine_ls_number_parameters     265
_refine_ls_goodness_of_fit_ref   0.933
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0629P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.280
_refine_diff_density_min         -0.330
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
O1 O 0.2623(4) 1.20139(19) 0.53465(15) 0.0359(6) Uani 1.0 2 d . . .
O2 O 0.3013(3) 1.20589(17) 0.35944(14) 0.0290(5) Uani 1.0 2 d . . .
N1 N 0.2684(4) 0.6276(2) 0.53934(16) 0.0263(6) Uani 1.0 2 d . . .
N2 N 0.0947(4) 0.7404(2) 0.82155(17) 0.0258(6) Uani 1.0 2 d . . .
N3 N 0.2943(4) 0.9655(2) 0.41513(17) 0.0246(6) Uani 1.0 2 d . . .
N4 N 0.2814(4) 0.8404(2) 0.43121(16) 0.0245(6) Uani 1.0 2 d . . .
N5 N 0.2561(4) 0.4171(3) 0.64404(19) 0.0360(7) Uani 1.0 2 d . . .
N6 N 0.0858(4) 0.4005(3) 0.92921(19) 0.0384(7) Uani 1.0 2 d . . .
C1 C 0.2445(4) 0.7497(3) 0.5359(2) 0.0218(6) Uani 1.0 2 d . . .
C2 C 0.2324(4) 0.5405(3) 0.6400(2) 0.0242(6) Uani 1.0 2 d . . .
C3 C 0.1690(4) 0.5727(3) 0.73877(19) 0.0224(6) Uani 1.0 2 d . . .
C4 C 0.1485(4) 0.7024(3) 0.73139(19) 0.0207(6) Uani 1.0 2 d . . .
C5 C 0.0444(4) 0.8738(3) 0.8192(2) 0.0237(6) Uani 1.0 2 d . . .
C6 C 0.1198(4) 0.9642(3) 0.7053(2) 0.0243(6) Uani 1.0 2 d . . .
C7 C 0.1838(4) 0.9272(3) 0.6146(2) 0.0212(6) Uani 1.0 2 d . . .
C8 C 0.1913(4) 0.7931(3) 0.62573(19) 0.0201(6) Uani 1.0 2 d . . .
C9 C 0.2502(4) 1.0074(3) 0.50009(19) 0.0204(6) Uani 1.0 2 d . . .
C10 C 0.1245(4) 0.4762(3) 0.8438(2) 0.0263(7) Uani 1.0 2 d . . .
C11 C -0.1784(5) 0.8919(3) 0.8529(3) 0.0324(7) Uani 1.0 2 d . . .
C12 C 0.1412(5) 0.8954(3) 0.9031(3) 0.0367(8) Uani 1.0 2 d . . .
C13 C 0.2719(4) 1.1466(3) 0.4682(2) 0.0239(6) Uani 1.0 2 d . . .
C14 C 0.3240(5) 1.3418(3) 0.3222(3) 0.0288(7) Uani 1.0 2 d . . .
C15 C 0.3816(5) 1.3841(3) 0.1976(3) 0.0348(8) Uani 1.0 2 d . . .
C16 C 0.3304(4) 0.8083(3) 0.33028(19) 0.0224(6) Uani 1.0 2 d . . .
C17 C 0.4978(4) 0.8569(3) 0.2519(2) 0.0262(7) Uani 1.0 2 d . . .
C18 C 0.5430(5) 0.8313(3) 0.1526(2) 0.0314(7) Uani 1.0 2 d . . .
C19 C 0.4215(5) 0.7599(3) 0.1315(3) 0.0341(8) Uani 1.0 2 d . . .
C20 C 0.2539(5) 0.7126(3) 0.2103(3) 0.0327(7) Uani 1.0 2 d . . .
C21 C 0.2065(5) 0.7370(3) 0.3103(2) 0.0286(7) Uani 1.0 2 d . . .
H2 H 0.0890 0.6818 0.8865 0.0309 Uiso 1.0 2 calc R . .
H5A H 0.2934 0.3980 0.5825 0.0432 Uiso 1.0 2 calc R . .
H5B H 0.2341 0.3563 0.7083 0.0432 Uiso 1.0 2 calc R . .
H6 H 0.1227 1.0514 0.6967 0.0291 Uiso 1.0 2 calc R . .
H11A H -0.2130 0.9770 0.8588 0.0388 Uiso 1.0 2 calc R . .
H11B H -0.2270 0.8284 0.9245 0.0388 Uiso 1.0 2 calc R . .
H11C H -0.2385 0.8820 0.7971 0.0388 Uiso 1.0 2 calc R . .
H12A H 0.2839 0.8806 0.8822 0.0441 Uiso 1.0 2 calc R . .
H12B H 0.0906 0.8365 0.9768 0.0441 Uiso 1.0 2 calc R . .
H12C H 0.1109 0.9828 0.9037 0.0441 Uiso 1.0 2 calc R . .
H14A H 0.4270 1.3609 0.3526 0.0346 Uiso 1.0 2 calc R . .
H14B H 0.1990 1.3861 0.3471 0.0346 Uiso 1.0 2 calc R . .
H15A H 0.2758 1.3680 0.1686 0.0417 Uiso 1.0 2 calc R . .
H15B H 0.5022 1.3367 0.1742 0.0417 Uiso 1.0 2 calc R . .
H15C H 0.4043 1.4750 0.1691 0.0417 Uiso 1.0 2 calc R . .
H17 H 0.5802 0.9071 0.2660 0.0315 Uiso 1.0 2 calc R . .
H18 H 0.6581 0.8630 0.0989 0.0377 Uiso 1.0 2 calc R . .
H19 H 0.4526 0.7432 0.0633 0.0409 Uiso 1.0 2 calc R . .
H20 H 0.1709 0.6631 0.1957 0.0392 Uiso 1.0 2 calc R . .
H21 H 0.0912 0.7053 0.3640 0.0343 Uiso 1.0 2 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
O1 C13 1.218(5) yes . .
O2 C13 1.335(3) yes . .
O2 C14 1.453(4) yes . .
N1 C1 1.346(4) yes . .
N1 C2 1.339(3) yes . .
N2 C4 1.351(4) yes . .
N2 C5 1.486(4) yes . .
N3 N4 1.359(4) yes . .
N3 C9 1.314(4) yes . .
N4 C1 1.393(3) yes . .
N4 C16 1.447(4) yes . .
N5 C2 1.359(4) yes . .
N6 C10 1.148(4) yes . .
C1 C8 1.383(5) yes . .
C2 C3 1.422(5) yes . .
C3 C4 1.417(5) yes . .
C3 C10 1.428(4) yes . .
C4 C8 1.404(3) yes . .
C5 C6 1.508(4) yes . .
C5 C11 1.525(4) yes . .
C5 C12 1.535(5) yes . .
C6 C7 1.354(5) yes . .
C7 C8 1.458(4) yes . .
C7 C9 1.463(4) yes . .
C9 C13 1.493(4) yes . .
C14 C15 1.509(4) yes . .
C16 C17 1.389(4) yes . .
C16 C21 1.385(5) yes . .
C17 C18 1.389(5) yes . .
C18 C19 1.381(6) yes . .
C19 C20 1.388(4) yes . .
C20 C21 1.391(5) yes . .
N2 H2 0.880 no . .
N5 H5A 0.880 no . .
N5 H5B 0.880 no . .
C6 H6 0.950 no . .
C11 H11A 0.980 no . .
C11 H11B 0.980 no . .
C11 H11C 0.980 no . .
C12 H12A 0.980 no . .
C12 H12B 0.980 no . .
C12 H12C 0.980 no . .
C14 H14A 0.990 no . .
C14 H14B 0.990 no . .
C15 H15A 0.980 no . .
C15 H15B 0.980 no . .
C15 H15C 0.980 no . .
C17 H17 0.950 no . .
C18 H18 0.950 no . .
C19 H19 0.950 no . .
C20 H20 0.950 no . .
C21 H21 0.950 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C13 O2 C14 116.5(3) yes . . .
C1 N1 C2 116.3(3) yes . . .
C4 N2 C5 124.9(2) yes . . .
N4 N3 C9 119.99(19) yes . . .
N3 N4 C1 122.8(3) yes . . .
N3 N4 C16 113.96(18) yes . . .
C1 N4 C16 122.9(3) yes . . .
N1 C1 N4 116.4(3) yes . . .
N1 C1 C8 126.4(2) yes . . .
N4 C1 C8 117.2(3) yes . . .
N1 C2 N5 116.6(3) yes . . .
N1 C2 C3 122.9(3) yes . . .
N5 C2 C3 120.6(2) yes . . .
C2 C3 C4 119.0(2) yes . . .
C2 C3 C10 120.7(3) yes . . .
C4 C3 C10 120.4(3) yes . . .
N2 C4 C3 122.5(2) yes . . .
N2 C4 C8 119.7(3) yes . . .
C3 C4 C8 117.8(3) yes . . .
N2 C5 C6 110.5(3) yes . . .
N2 C5 C11 108.6(3) yes . . .
N2 C5 C12 107.3(3) yes . . .
C6 C5 C11 110.1(3) yes . . .
C6 C5 C12 110.2(3) yes . . .
C11 C5 C12 110.1(3) yes . . .
C5 C6 C7 123.2(3) yes . . .
C6 C7 C8 119.8(2) yes . . .
C6 C7 C9 127.6(3) yes . . .
C8 C7 C9 112.6(3) yes . . .
C1 C8 C4 117.6(3) yes . . .
C1 C8 C7 122.7(2) yes . . .
C4 C8 C7 119.7(3) yes . . .
N3 C9 C7 123.9(3) yes . . .
N3 C9 C13 113.2(2) yes . . .
C7 C9 C13 122.9(3) yes . . .
N6 C10 C3 178.5(3) yes . . .
O1 C13 O2 123.0(3) yes . . .
O1 C13 C9 123.6(3) yes . . .
O2 C13 C9 113.4(3) yes . . .
O2 C14 C15 106.8(3) yes . . .
N4 C16 C17 118.3(3) yes . . .
N4 C16 C21 120.4(3) yes . . .
C17 C16 C21 121.2(3) yes . . .
C16 C17 C18 119.1(3) yes . . .
C17 C18 C19 120.4(3) yes . . .
C18 C19 C20 119.9(3) yes . . .
C19 C20 C21 120.5(4) yes . . .
C16 C21 C20 118.8(3) yes . . .
C4 N2 H2 117.550 no . . .
C5 N2 H2 117.541 no . . .
C2 N5 H5A 120.004 no . . .
C2 N5 H5B 119.994 no . . .
H5A N5 H5B 120.002 no . . .
C5 C6 H6 118.398 no . . .
C7 C6 H6 118.392 no . . .
C5 C11 H11A 109.472 no . . .
C5 C11 H11B 109.467 no . . .
C5 C11 H11C 109.475 no . . .
H11A C11 H11B 109.469 no . . .
H11A C11 H11C 109.473 no . . .
H11B C11 H11C 109.472 no . . .
C5 C12 H12A 109.478 no . . .
C5 C12 H12B 109.468 no . . .
C5 C12 H12C 109.468 no . . .
H12A C12 H12B 109.472 no . . .
H12A C12 H12C 109.472 no . . .
H12B C12 H12C 109.469 no . . .
O2 C14 H14A 110.365 no . . .
O2 C14 H14B 110.367 no . . .
C15 C14 H14A 110.359 no . . .
C15 C14 H14B 110.364 no . . .
H14A C14 H14B 108.591 no . . .
C14 C15 H15A 109.472 no . . .
C14 C15 H15B 109.476 no . . .
C14 C15 H15C 109.478 no . . .
H15A C15 H15B 109.465 no . . .
H15A C15 H15C 109.463 no . . .
H15B C15 H15C 109.472 no . . .
C16 C17 H17 120.433 no . . .
C18 C17 H17 120.442 no . . .
C17 C18 H18 119.810 no . . .
C19 C18 H18 119.792 no . . .
C18 C19 H19 120.041 no . . .
C20 C19 H19 120.046 no . . .
C19 C20 H20 119.747 no . . .
C21 C20 H20 119.747 no . . .
C16 C21 H21 120.584 no . . .
C20 C21 H21 120.591 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C13 O2 C14 C15 172.7(2) no . . . .
C14 O2 C13 O1 0.6(4) no . . . .
C14 O2 C13 C9 -180.0(2) no . . . .
C1 N1 C2 N5 179.9(3) no . . . .
C1 N1 C2 C3 1.0(4) no . . . .
C2 N1 C1 N4 -179.8(3) no . . . .
C2 N1 C1 C8 1.7(4) no . . . .
C4 N2 C5 C6 -17.5(4) no . . . .
C4 N2 C5 C11 103.4(3) no . . . .
C4 N2 C5 C12 -137.6(3) no . . . .
C5 N2 C4 C3 -171.2(3) no . . . .
C5 N2 C4 C8 10.5(4) no . . . .
N4 N3 C9 C7 -0.7(4) no . . . .
N4 N3 C9 C13 -180.0(2) no . . . .
C9 N3 N4 C1 -7.6(4) no . . . .
C9 N3 N4 C16 178.8(2) no . . . .
N3 N4 C1 N1 -169.1(3) no . . . .
N3 N4 C1 C8 9.6(4) no . . . .
N3 N4 C16 C17 45.7(3) no . . . .
N3 N4 C16 C21 -130.5(3) no . . . .
C1 N4 C16 C17 -127.8(3) no . . . .
C1 N4 C16 C21 55.9(4) no . . . .
C16 N4 C1 N1 3.9(4) no . . . .
C16 N4 C1 C8 -177.4(3) no . . . .
N1 C1 C8 C4 -3.3(5) no . . . .
N1 C1 C8 C7 175.0(3) no . . . .
N4 C1 C8 C4 178.2(3) no . . . .
N4 C1 C8 C7 -3.5(4) no . . . .
N1 C2 C3 C4 -1.9(5) no . . . .
N1 C2 C3 C10 177.3(3) no . . . .
N5 C2 C3 C4 179.2(3) no . . . .
N5 C2 C3 C10 -1.6(5) no . . . .
C2 C3 C4 N2 -178.0(3) no . . . .
C2 C3 C4 C8 0.3(4) no . . . .
C10 C3 C4 N2 2.7(4) no . . . .
C10 C3 C4 C8 -179.0(3) no . . . .
N2 C4 C8 C1 -179.6(3) no . . . .
N2 C4 C8 C7 2.0(4) no . . . .
C3 C4 C8 C1 2.1(4) no . . . .
C3 C4 C8 C7 -176.3(3) no . . . .
N2 C5 C6 C7 13.5(4) no . . . .
C11 C5 C6 C7 -106.5(3) no . . . .
C12 C5 C6 C7 131.9(3) no . . . .
C5 C6 C7 C8 -3.3(4) no . . . .
C5 C6 C7 C9 176.7(3) no . . . .
C6 C7 C8 C1 176.3(3) no . . . .
C6 C7 C8 C4 -5.5(4) no . . . .
C6 C7 C9 N3 -173.9(3) no . . . .
C6 C7 C9 C13 5.2(5) no . . . .
C8 C7 C9 N3 6.0(4) no . . . .
C8 C7 C9 C13 -174.8(2) no . . . .
C9 C7 C8 C1 -3.7(4) no . . . .
C9 C7 C8 C4 174.6(2) no . . . .
N3 C9 C13 O1 -170.5(3) no . . . .
N3 C9 C13 O2 10.0(4) no . . . .
C7 C9 C13 O1 10.3(4) no . . . .
C7 C9 C13 O2 -169.2(3) no . . . .
N4 C16 C17 C18 -177.45(19) no . . . .
N4 C16 C21 C20 177.2(2) no . . . .
C17 C16 C21 C20 1.1(4) no . . . .
C21 C16 C17 C18 -1.2(4) no . . . .
C16 C17 C18 C19 0.9(4) no . . . .
C17 C18 C19 C20 -0.5(4) no . . . .
C18 C19 C20 C21 0.3(4) no . . . .
C19 C20 C21 C16 -0.6(4) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
O1 N3 3.481(5) no . .
O1 C6 2.940(4) no . .
O1 C7 2.975(4) no . .
O1 C14 2.661(4) no . .
O2 N3 2.550(4) no . .
N1 N3 3.592(4) no . .
N1 C4 2.838(4) no . .
N1 C16 2.779(4) no . .
N1 C21 2.969(4) no . .
N2 N6 3.593(5) no . .
N2 C7 2.797(4) no . .
N2 C10 2.866(5) no . .
N3 C8 2.771(4) no . .
N3 C17 2.825(4) no . .
N3 C21 3.491(5) no . .
N4 C2 3.541(4) no . .
N4 C7 2.810(5) no . .
N5 C1 3.512(5) no . .
N5 C10 2.842(5) no . .
N6 C2 3.530(4) no . .
N6 C4 3.503(4) no . .
C1 C3 2.707(4) no . .
C1 C9 2.775(5) no . .
C1 C17 3.580(4) no . .
C1 C21 3.109(5) no . .
C2 C8 2.761(5) no . .
C4 C6 2.829(5) no . .
C4 C11 3.405(5) no . .
C5 C8 2.905(5) no . .
C6 C13 3.106(4) no . .
C7 C11 3.457(4) no . .
C9 C16 3.583(5) no . .
C16 C19 2.764(5) no . .
C17 C20 2.777(6) no . .
C18 C21 2.784(4) no . .
O1 N3 3.510(4) no . 2_676
O1 N4 3.304(5) no . 2_676
O1 N5 3.212(5) no . 1_565
O1 C1 3.428(5) no . 2_676
O1 C17 3.472(5) no . 2_676
O1 C21 3.541(4) no . 2_576
O2 C4 3.565(5) no . 2_576
O2 C8 3.422(5) no . 2_576
N2 N6 3.133(4) no . 2_567
N3 O1 3.510(4) no . 2_676
N3 C6 3.535(5) no . 2_576
N3 C7 3.491(5) no . 2_576
N4 O1 3.304(5) no . 2_676
N5 O1 3.212(5) no . 1_545
N5 C16 3.598(5) no . 2_666
N5 C17 3.354(4) no . 2_666
N5 C18 3.566(4) no . 2_666
N6 N2 3.133(4) no . 2_567
N6 N6 3.313(5) no . 2_567
C1 O1 3.428(5) no . 2_676
C4 O2 3.565(5) no . 2_576
C4 C15 3.582(5) no . 2_676
C6 N3 3.535(5) no . 2_576
C7 N3 3.491(5) no . 2_576
C8 O2 3.422(5) no . 2_576
C9 C9 3.548(5) no . 2_576
C9 C9 3.498(5) no . 2_676
C11 C17 3.482(5) no . 2_576
C15 C4 3.582(5) no . 2_676
C16 N5 3.598(5) no . 2_666
C17 O1 3.472(5) no . 2_676
C17 N5 3.354(4) no . 2_666
C17 C11 3.482(5) no . 2_576
C18 N5 3.566(4) no . 2_666
C21 O1 3.541(4) no . 2_576
O1 H6 2.3013 no . .
O1 H14A 2.5570 no . .
O1 H14B 2.7244 no . .
O2 H15A 2.5869 no . .
O2 H15B 2.5483 no . .
O2 H15C 3.2317 no . .
N1 H5A 2.4372 no . .
N1 H5B 3.0969 no . .
N1 H21 2.7300 no . .
N2 H6 3.3236 no . .
N2 H11A 3.2918 no . .
N2 H11B 2.5951 no . .
N2 H11C 2.6772 no . .
N2 H12A 2.6186 no . .
N2 H12B 2.6184 no . .
N2 H12C 3.2846 no . .
N3 H17 2.6284 no . .
N4 H17 2.5967 no . .
N4 H21 2.6365 no . .
N6 H2 3.0171 no . .
N6 H5B 3.0302 no . .
C1 H21 2.9522 no . .
C3 H2 2.5568 no . .
C3 H5A 3.2104 no . .
C3 H5B 2.5638 no . .
C4 H11C 3.2858 no . .
C6 H2 3.2504 no . .
C6 H11A 2.7105 no . .
C6 H11B 3.3296 no . .
C6 H11C 2.6461 no . .
C6 H12A 2.6893 no . .
C6 H12B 3.3380 no . .
C6 H12C 2.6845 no . .
C7 H11C 3.2966 no . .
C8 H2 3.1603 no . .
C8 H6 3.2883 no . .
C8 H11C 3.5473 no . .
C9 H6 2.7176 no . .
C10 H2 2.5279 no . .
C10 H5B 2.5110 no . .
C11 H2 2.7991 no . .
C11 H6 2.8710 no . .
C11 H12A 3.3522 no . .
C11 H12B 2.6815 no . .
C11 H12C 2.7109 no . .
C12 H2 2.5656 no . .
C12 H6 2.7130 no . .
C12 H11A 2.6739 no . .
C12 H11B 2.7140 no . .
C12 H11C 3.3539 no . .
C13 H6 2.8006 no . .
C13 H14A 2.5822 no . .
C13 H14B 2.6752 no . .
C16 H18 3.2542 no . .
C16 H20 3.2495 no . .
C17 H19 3.2607 no . .
C17 H21 3.2750 no . .
C18 H20 3.2535 no . .
C19 H17 3.2623 no . .
C19 H21 3.2726 no . .
C20 H18 3.2548 no . .
C21 H17 3.2736 no . .
C21 H19 3.2695 no . .
H2 H11B 2.6353 no . .
H2 H11C 3.1515 no . .
H2 H12A 2.7509 no . .
H2 H12B 2.4254 no . .
H2 H12C 3.4941 no . .
H6 H11A 2.7611 no . .
H6 H11C 3.1165 no . .
H6 H12A 2.9262 no . .
H6 H12C 2.5564 no . .
H11A H12A 3.5777 no . .
H11A H12B 2.9276 no . .
H11A H12C 2.5090 no . .
H11B H12A 3.5933 no . .
H11B H12B 2.5204 no . .
H11B H12C 3.0310 no . .
H11C H12B 3.5874 no . .
H11C H12C 3.5900 no . .
H14A H15A 2.8607 no . .
H14A H15B 2.3832 no . .
H14A H15C 2.3555 no . .
H14B H15A 2.3553 no . .
H14B H15B 2.8608 no . .
H14B H15C 2.3834 no . .
H17 H18 2.3424 no . .
H18 H19 2.3290 no . .
H19 H20 2.3354 no . .
H20 H21 2.3460 no . .
O1 H5A 2.5469 no . 1_565
O1 H5B 3.2791 no . 1_565
O1 H17 2.9240 no . 2_676
O1 H21 2.7716 no . 2_576
O2 H11C 2.7242 no . 2_576
N1 H5A 3.1266 no . 2_666
N1 H14A 2.8951 no . 2_676
N1 H14B 3.2552 no . 2_576
N2 H15A 2.9781 no . 2_576
N2 H15B 2.8624 no . 2_676
N3 H11C 2.8327 no . 2_576
N4 H6 3.5345 no . 2_576
N4 H11C 3.5591 no . 2_576
N5 H14A 3.5792 no . 2_676
N5 H17 3.5522 no . 2_666
N5 H20 3.2473 no . 2_566
N5 H21 3.0007 no . 2_566
N6 H2 2.3553 no . 2_567
N6 H11B 2.8653 no . 2_567
N6 H12B 2.8318 no . 2_567
N6 H15A 3.5347 no . 2_576
N6 H18 3.3409 no . 2_666
N6 H19 3.4392 no . 2_666
N6 H20 3.0253 no . 2_566
C1 H14A 2.9572 no . 2_676
C1 H14B 3.4188 no . 2_576
C2 H14A 2.8079 no . 2_676
C2 H14B 3.0157 no . 2_576
C3 H14A 2.8844 no . 2_676
C3 H14B 3.0001 no . 2_576
C3 H15A 3.1342 no . 2_576
C3 H15B 3.2364 no . 2_676
C3 H15C 3.4263 no . 2_676
C3 H20 3.5469 no . 2_566
C4 H14A 2.9959 no . 2_676
C4 H14B 3.2661 no . 2_576
C4 H15A 3.0364 no . 2_576
C4 H15B 2.9434 no . 2_676
C5 H17 3.5569 no . 2_676
C6 H17 2.8787 no . 2_676
C7 H17 3.5888 no . 2_676
C8 H14A 3.0167 no . 2_676
C8 H14B 3.4945 no . 2_576
C10 H2 3.4320 no . 2_567
C10 H15A 3.1226 no . 2_576
C10 H15B 3.4919 no . 2_676
C10 H15C 3.3855 no . 2_676
C10 H20 3.0044 no . 2_566
C11 H15A 3.2079 no . 2_576
C11 H18 3.0797 no . 1_456
C11 H19 3.4069 no . 1_456
C12 H12C 3.3195 no . 2_577
C12 H15B 3.5979 no . 2_676
C12 H17 3.0529 no . 2_676
C12 H18 3.2136 no . 2_676
C12 H19 3.3239 no . 1_556
C13 H21 3.5740 no . 2_576
C14 H11C 3.5735 no . 2_576
C14 H20 3.5675 no . 1_565
C15 H11C 3.2538 no . 2_576
C15 H20 3.2814 no . 1_565
C16 H5A 3.4316 no . 2_666
C16 H5B 3.3808 no . 2_666
C16 H6 3.4095 no . 2_576
C16 H11A 3.0183 no . 2_576
C16 H11C 3.3613 no . 2_576
C17 H5A 3.3685 no . 2_666
C17 H5B 2.8306 no . 2_666
C17 H6 3.2838 no . 2_676
C17 H11A 2.8701 no . 2_576
C17 H11C 3.1978 no . 2_576
C17 H12A 3.2340 no . 2_676
C17 H12C 3.3159 no . 2_676
C18 H5B 2.8619 no . 2_666
C18 H11A 2.9461 no . 2_576
C18 H11B 3.0506 no . 1_654
C18 H12A 3.4547 no . 2_676
C18 H12C 3.1993 no . 2_676
C19 H5B 3.4481 no . 2_666
C19 H11A 3.1504 no . 2_576
C19 H11B 3.1399 no . 1_654
C19 H12A 3.4363 no . 1_554
C19 H12B 3.3144 no . 1_554
C19 H15C 3.0829 no . 1_545
C20 H5B 3.4405 no . 2_566
C20 H11A 3.2818 no . 2_576
C20 H12B 3.3421 no . 1_554
C20 H14B 3.5160 no . 1_545
C20 H15C 2.9167 no . 1_545
C21 H5B 3.4930 no . 2_566
C21 H6 3.0858 no . 2_576
C21 H11A 3.2226 no . 2_576
H2 N6 2.3553 no . 2_567
H2 C10 3.4320 no . 2_567
H2 H15A 3.0061 no . 2_576
H2 H15B 2.7858 no . 2_676
H5A O1 2.5469 no . 1_545
H5A N1 3.1266 no . 2_666
H5A C16 3.4316 no . 2_666
H5A C17 3.3685 no . 2_666
H5A H14A 3.0997 no . 1_545
H5A H14B 3.3869 no . 1_545
H5A H17 3.4537 no . 2_666
H5A H21 2.9132 no . 2_566
H5B O1 3.2791 no . 1_545
H5B C16 3.3808 no . 2_666
H5B C17 2.8306 no . 2_666
H5B C18 2.8619 no . 2_666
H5B C19 3.4481 no . 2_666
H5B C20 3.4405 no . 2_566
H5B C21 3.4930 no . 2_566
H5B H17 3.0156 no . 2_666
H5B H18 3.0501 no . 2_666
H5B H20 2.8188 no . 2_566
H5B H21 2.9334 no . 2_566
H6 N4 3.5345 no . 2_576
H6 C16 3.4095 no . 2_576
H6 C17 3.2838 no . 2_676
H6 C21 3.0858 no . 2_576
H6 H17 2.4019 no . 2_676
H6 H21 2.8966 no . 2_576
H11A C16 3.0183 no . 2_576
H11A C17 2.8701 no . 2_576
H11A C18 2.9461 no . 2_576
H11A C19 3.1504 no . 2_576
H11A C20 3.2818 no . 2_576
H11A C21 3.2226 no . 2_576
H11A H12C 3.5706 no . 2_577
H11A H17 3.2952 no . 2_576
H11A H18 2.9322 no . 1_456
H11A H18 3.4164 no . 2_576
H11B N6 2.8653 no . 2_567
H11B C18 3.0506 no . 1_456
H11B C19 3.1399 no . 1_456
H11B H12A 3.5651 no . 1_455
H11B H15A 2.9637 no . 2_576
H11B H15B 3.5752 no . 2_576
H11B H18 2.3892 no . 1_456
H11B H19 2.5804 no . 1_456
H11C O2 2.7242 no . 2_576
H11C N3 2.8327 no . 2_576
H11C N4 3.5591 no . 2_576
H11C C14 3.5735 no . 2_576
H11C C15 3.2538 no . 2_576
H11C C16 3.3613 no . 2_576
H11C C17 3.1978 no . 2_576
H11C H12A 3.2666 no . 1_455
H11C H15A 2.7266 no . 2_576
H11C H15B 3.1390 no . 2_576
H11C H17 3.1986 no . 2_576
H11C H19 3.5812 no . 1_456
H12A C17 3.2340 no . 2_676
H12A C18 3.4547 no . 2_676
H12A C19 3.4363 no . 1_556
H12A H11B 3.5651 no . 1_655
H12A H11C 3.2666 no . 1_655
H12A H15B 2.9145 no . 2_676
H12A H17 2.6273 no . 2_676
H12A H18 3.0651 no . 2_676
H12A H19 2.8135 no . 1_556
H12B N6 2.8318 no . 2_567
H12B C19 3.3144 no . 1_556
H12B C20 3.3421 no . 1_556
H12B H12C 2.9898 no . 2_577
H12B H18 3.0947 no . 1_456
H12B H19 2.9697 no . 1_556
H12B H20 3.0222 no . 1_556
H12C C12 3.3195 no . 2_577
H12C C17 3.3159 no . 2_676
H12C C18 3.1993 no . 2_676
H12C H11A 3.5706 no . 2_577
H12C H12B 2.9898 no . 2_577
H12C H12C 2.7531 no . 2_577
H12C H17 2.7657 no . 2_676
H12C H18 2.5158 no . 2_676
H14A N1 2.8951 no . 2_676
H14A N5 3.5792 no . 2_676
H14A C1 2.9572 no . 2_676
H14A C2 2.8079 no . 2_676
H14A C3 2.8844 no . 2_676
H14A C4 2.9959 no . 2_676
H14A C8 3.0167 no . 2_676
H14A H5A 3.0997 no . 1_565
H14B N1 3.2552 no . 2_576
H14B C1 3.4188 no . 2_576
H14B C2 3.0157 no . 2_576
H14B C3 3.0001 no . 2_576
H14B C4 3.2661 no . 2_576
H14B C8 3.4945 no . 2_576
H14B C20 3.5160 no . 1_565
H14B H5A 3.3869 no . 1_565
H14B H20 3.0817 no . 1_565
H15A N2 2.9781 no . 2_576
H15A N6 3.5347 no . 2_576
H15A C3 3.1342 no . 2_576
H15A C4 3.0364 no . 2_576
H15A C10 3.1226 no . 2_576
H15A C11 3.2079 no . 2_576
H15A H2 3.0061 no . 2_576
H15A H11B 2.9637 no . 2_576
H15A H11C 2.7266 no . 2_576
H15A H20 3.4219 no . 1_565
H15B N2 2.8624 no . 2_676
H15B C3 3.2364 no . 2_676
H15B C4 2.9434 no . 2_676
H15B C10 3.4919 no . 2_676
H15B C12 3.5979 no . 2_676
H15B H2 2.7858 no . 2_676
H15B H11B 3.5752 no . 2_576
H15B H11C 3.1390 no . 2_576
H15B H12A 2.9145 no . 2_676
H15B H19 3.4793 no . 2_675
H15C C3 3.4263 no . 2_676
H15C C10 3.3855 no . 2_676
H15C C19 3.0829 no . 1_565
H15C C20 2.9167 no . 1_565
H15C H19 2.8818 no . 1_565
H15C H20 2.5676 no . 1_565
H17 O1 2.9240 no . 2_676
H17 N5 3.5522 no . 2_666
H17 C5 3.5569 no . 2_676
H17 C6 2.8787 no . 2_676
H17 C7 3.5888 no . 2_676
H17 C12 3.0529 no . 2_676
H17 H5A 3.4537 no . 2_666
H17 H5B 3.0156 no . 2_666
H17 H6 2.4019 no . 2_676
H17 H11A 3.2952 no . 2_576
H17 H11C 3.1986 no . 2_576
H17 H12A 2.6273 no . 2_676
H17 H12C 2.7657 no . 2_676
H18 N6 3.3409 no . 2_666
H18 C11 3.0797 no . 1_654
H18 C12 3.2136 no . 2_676
H18 H5B 3.0501 no . 2_666
H18 H11A 2.9322 no . 1_654
H18 H11A 3.4164 no . 2_576
H18 H11B 2.3892 no . 1_654
H18 H12A 3.0651 no . 2_676
H18 H12B 3.0947 no . 1_654
H18 H12C 2.5158 no . 2_676
H19 N6 3.4392 no . 2_666
H19 C11 3.4069 no . 1_654
H19 C12 3.3239 no . 1_554
H19 H11B 2.5804 no . 1_654
H19 H11C 3.5812 no . 1_654
H19 H12A 2.8135 no . 1_554
H19 H12B 2.9697 no . 1_554
H19 H15B 3.4793 no . 2_675
H19 H15C 2.8818 no . 1_545
H20 N5 3.2473 no . 2_566
H20 N6 3.0253 no . 2_566
H20 C3 3.5469 no . 2_566
H20 C10 3.0044 no . 2_566
H20 C14 3.5675 no . 1_545
H20 C15 3.2814 no . 1_545
H20 H5B 2.8188 no . 2_566
H20 H12B 3.0222 no . 1_554
H20 H14B 3.0817 no . 1_545
H20 H15A 3.4219 no . 1_545
H20 H15C 2.5676 no . 1_545
H21 O1 2.7716 no . 2_576
H21 N5 3.0007 no . 2_566
H21 C13 3.5740 no . 2_576
H21 H5A 2.9132 no . 2_566
H21 H5B 2.9334 no . 2_566
H21 H6 2.8966 no . 2_576

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
