 
data_lwf-1 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          
 'C25 H22 N6 O6, H0.5 O0.25' 
_chemical_formula_sum 
 'C25 H22.50 N6 O6.25' 
_chemical_formula_weight          506.99 
 
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            monoclinic 
_symmetry_space_group_name_H-M    'P 21/n'
_symmetry_space_group_name_Hall    '-P 2yn'
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x+1/2, y+1/2, -z+1/2' 
 '-x, -y, -z' 
 'x-1/2, -y-1/2, z-1/2' 
 
_cell_length_a                    14.144(3) 
_cell_length_b                    12.445(3) 
_cell_length_c                    14.545(3) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  91.32(3) 
_cell_angle_gamma                 90.00 
_cell_volume                      2559.6(9) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     12491 
_cell_measurement_theta_min       3.18
_cell_measurement_theta_max       27.68
 
_exptl_crystal_description        block
_exptl_crystal_colour             colorless
_exptl_crystal_size_max           0.13 
_exptl_crystal_size_mid           0.12 
_exptl_crystal_size_min           0.10 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.316 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1058 
_exptl_absorpt_coefficient_mu     0.097 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.9875 
_exptl_absorpt_correction_T_max   0.9903 
_exptl_absorpt_process_details    ? 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       293(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    'Rigaku RAXIS-RAPID' 
_diffrn_measurement_method        'ω scans'  
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             23075 
_diffrn_reflns_av_R_equivalents   0.0635 
_diffrn_reflns_av_sigmaI/netI     0.0766 
_diffrn_reflns_limit_h_min        -18 
_diffrn_reflns_limit_h_max        18 
_diffrn_reflns_limit_k_min        -16 
_diffrn_reflns_limit_k_max        15 
_diffrn_reflns_limit_l_min        -18 
_diffrn_reflns_limit_l_max        18 
_diffrn_reflns_theta_min          3.25 
_diffrn_reflns_theta_max          27.48 
_reflns_number_total              5813 
_reflns_number_gt                 2258 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        'RAPID-AUTO (Rigaku Corporation, 1998)' 
_computing_cell_refinement        RAPID-AUTO  
_computing_data_reduction         
'CrystalStructure (Rigaku/MSC and Rigaku Corporation, 2002)'  
_computing_structure_solution     'SHELXS-97 (Sheldrick, 2008)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 2008)' 
_computing_molecular_graphics     'SHELXTL (Sheldrick, 2008)'
_computing_publication_material   'SHELXL-97' 
 
_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. 
; 
 
_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc  
_refine_ls_weighting_details 
 'calc w=1/[σ²(Fo²)+(0.1747P)²+0.0000P] where P=(Fo²+2Fc²)/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      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          5813 
_refine_ls_number_parameters      343 
_refine_ls_number_restraints      6 
_refine_ls_R_factor_all           0.1561 
_refine_ls_R_factor_gt            0.0728 
_refine_ls_wR_factor_ref          0.2663 
_refine_ls_wR_factor_gt           0.2281 
_refine_ls_goodness_of_fit_ref    0.817 
_refine_ls_restrained_S_all       0.821 
_refine_ls_shift/su_max           0.086 
_refine_ls_shift/su_mean          0.019 
 
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 0.1283(3) 0.6547(3) 0.0773(2) 0.0531(9) Uani 1 1 d . . . 
C2 C 0.1380(3) 0.7299(3) 0.0110(3) 0.0699(12) Uani 1 1 d . . . 
H2 H 0.1425 0.8025 0.0255 0.084 Uiso 1 1 calc R . . 
C3 C 0.1410(3) 0.6949(4) -0.0797(3) 0.0787(14) Uani 1 1 d . . . 
H3 H 0.1476 0.7454 -0.1263 0.094 Uiso 1 1 calc R . . 
C4 C 0.1346(3) 0.5885(4) -0.1022(3) 0.0689(12) Uani 1 1 d . . . 
H4 H 0.1365 0.5674 -0.1635 0.083 Uiso 1 1 calc R . . 
C5 C 0.1251(3) 0.5098(3) -0.0319(2) 0.0512(9) Uani 1 1 d . . . 
C6 C 0.1221(2) 0.5431(3) 0.0598(2) 0.0485(9) Uani 1 1 d . . . 
C7 C 0.1184(3) 0.3995(3) -0.0486(3) 0.0594(10) Uani 1 1 d . . . 
H7 H 0.1191 0.3738 -0.1086 0.071 Uiso 1 1 calc R . . 
C8 C 0.1107(3) 0.3291(3) 0.0232(2) 0.0550(9) Uani 1 1 d . . . 
H8 H 0.1057 0.2556 0.0128 0.066 Uiso 1 1 calc R . . 
C9 C 0.1106(3) 0.3710(3) 0.1132(2) 0.0500(9) Uani 1 1 d . . . 
C10 C 0.1073(3) 0.3019(3) 0.1947(2) 0.0543(9) Uani 1 1 d . . . 
H10 H 0.1037 0.3333 0.2526 0.065 Uiso 1 1 calc R . . 
C11 C 0.1200(3) 0.0397(3) 0.2774(2) 0.0536(9) Uani 1 1 d . . . 
C12 C 0.1251(2) 0.0004(3) 0.3755(2) 0.0461(8) Uani 1 1 d . . . 
C13 C 0.1397(3) -0.1093(3) 0.3907(2) 0.0494(9) Uani 1 1 d . . . 
H13 H 0.1469 -0.1565 0.3418 0.059 Uiso 1 1 calc R . . 
C14 C 0.1430(2) -0.1450(2) 0.4797(2) 0.0464(8) Uani 1 1 d . . . 
C15 C 0.1325(2) -0.0712(2) 0.5528(2) 0.0451(8) Uani 1 1 d . . . 
C16 C 0.1191(2) 0.0392(2) 0.5292(2) 0.0458(8) Uani 1 1 d . . . 
C17 C 0.1098(3) 0.1181(3) 0.5993(3) 0.0552(9) Uani 1 1 d . . . 
C18 C 0.1127(3) 0.0856(3) 0.6889(3) 0.0672(11) Uani 1 1 d . . . 
H18 H 0.1056 0.1365 0.7350 0.081 Uiso 1 1 calc R . . 
C19 C 0.1257(3) -0.0213(3) 0.7131(3) 0.0693(12) Uani 1 1 d . . . 
H19 H 0.1279 -0.0413 0.7747 0.083 Uiso 1 1 calc R . . 
C20 C 0.1352(3) -0.0962(3) 0.6465(2) 0.0555(9) Uani 1 1 d . . . 
C21 C 0.0988(3) 0.2336(3) 0.5737(3) 0.0708(12) Uani 1 1 d . . . 
H21A H 0.0829 0.2745 0.6271 0.106 Uiso 1 1 calc R . . 
H21B H 0.0494 0.2408 0.5278 0.106 Uiso 1 1 calc R . . 
H21C H 0.1571 0.2599 0.5497 0.106 Uiso 1 1 calc R . . 
C22 C 0.1599(3) -0.3304(3) 0.4347(3) 0.0610(10) Uani 1 1 d . . . 
H22A H 0.2195 -0.3259 0.4032 0.073 Uiso 1 1 calc R . . 
H22B H 0.1090 -0.3197 0.3899 0.073 Uiso 1 1 calc R . . 
C23 C 0.1505(4) -0.4391(3) 0.4792(3) 0.0815(14) Uani 1 1 d . . . 
H23 H 0.0908 -0.4391 0.5119 0.098 Uiso 1 1 calc R . . 
C24 C 0.2265(6) -0.4626(4) 0.5476(5) 0.160(4) Uani 1 1 d . . . 
H24A H 0.2869 -0.4551 0.5194 0.240 Uiso 1 1 calc R . . 
H24B H 0.2196 -0.5347 0.5698 0.240 Uiso 1 1 calc R . . 
H24C H 0.2225 -0.4132 0.5981 0.240 Uiso 1 1 calc R . . 
C25 C 0.1413(5) -0.5222(3) 0.4028(4) 0.117(2) Uani 1 1 d . . . 
H25A H 0.0841 -0.5094 0.3678 0.175 Uiso 1 1 calc R . . 
H25B H 0.1394 -0.5928 0.4292 0.175 Uiso 1 1 calc R . . 
H25C H 0.1945 -0.5167 0.3633 0.175 Uiso 1 1 calc R . . 
N1 N 0.1232(3) 0.6929(2) 0.1724(2) 0.0644(9) Uani 1 1 d . . . 
N2 N 0.1151(2) 0.4747(2) 0.13214(18) 0.0507(8) Uani 1 1 d . . . 
N3 N 0.1093(2) 0.1995(2) 0.18794(19) 0.0534(8) Uani 1 1 d . . . 
N4 N 0.1091(2) 0.1470(2) 0.2707(2) 0.0564(8) Uani 1 1 d . . . 
H4A H 0.1057 0.1777 0.3222 0.085 Uiso 1 1 d R . . 
N5 N 0.1161(2) 0.0730(2) 0.44010(19) 0.0467(7) Uani 1 1 d . . . 
N6 N 0.1479(3) -0.2082(3) 0.6794(2) 0.0683(10) Uani 1 1 d . . . 
O1 O 0.1938(3) 0.7266(3) 0.2091(3) 0.1102(13) Uani 1 1 d . . . 
O2 O 0.0479(3) 0.6893(3) 0.2105(2) 0.1093(12) Uani 1 1 d . . . 
O3 O 0.1251(3) -0.0210(2) 0.21266(19) 0.0833(10) Uani 1 1 d . . . 
O4 O 0.1562(2) -0.24906(17) 0.50460(17) 0.0584(7) Uani 1 1 d . . . 
O5 O 0.2265(3) -0.2347(3) 0.7049(2) 0.1029(12) Uani 1 1 d . . . 
O6 O 0.0788(3) -0.2652(3) 0.6834(3) 0.0944(11) Uani 1 1 d . . . 
O7 O 0.5000 0.5000 0.5000 0.273(14) Uani 0.50 2 d SPD . . 
H7B H 0.5091 0.4373 0.4776 0.410 Uiso 0.25 1 d PRD . . 
H7A H 0.5086 0.5435 0.4559 0.410 Uiso 0.25 1 d PRD . . 
 
 
_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 C2 1.354(5) . ? 
C1 C6 1.414(5) . ? 
C1 N1 1.466(5) . ? 
C2 C3 1.390(6) . ? 
C2 H2 0.9300 . ? 
C3 C4 1.367(6) . ? 
C3 H3 0.9300 . ? 
C4 C5 1.424(5) . ? 
C4 H4 0.9300 . ? 
C5 C7 1.397(5) . ? 
C5 C6 1.399(5) . ? 
C6 N2 1.359(4) . ? 
C7 C8 1.369(5) . ? 
C7 H7 0.9300 . ? 
C8 C9 1.409(5) . ? 
C8 H8 0.9300 . ? 
C9 N2 1.321(4) . ? 
C9 C10 1.466(5) . ? 
C10 N3 1.279(4) . ? 
C10 H10 0.9300 . ? 
C11 O3 1.210(4) . ? 
C11 N4 1.348(4) . ? 
C11 C12 1.508(5) . ? 
C12 N5 1.312(4) . ? 
C12 C13 1.397(5) . ? 
C13 C14 1.370(4) . ? 
C13 H13 0.9300 . ? 
C14 O4 1.356(4) . ? 
C14 C15 1.415(5) . ? 
C15 C20 1.398(5) . ? 
C15 C16 1.428(4) . ? 
C16 N5 1.362(4) . ? 
C16 C17 1.424(5) . ? 
C17 C18 1.363(5) . ? 
C17 C21 1.492(5) . ? 
C18 C19 1.387(6) . ? 
C18 H18 0.9300 . ? 
C19 C20 1.354(5) . ? 
C19 H19 0.9300 . ? 
C20 N6 1.483(5) . ? 
C21 H21A 0.9600 . ? 
C21 H21B 0.9600 . ? 
C21 H21C 0.9600 . ? 
C22 O4 1.436(4) . ? 
C22 C23 1.507(5) . ? 
C22 H22A 0.9700 . ? 
C22 H22B 0.9700 . ? 
C23 C24 1.477(7) . ? 
C23 C25 1.520(6) . ? 
C23 H23 0.9800 . ? 
C24 H24A 0.9600 . ? 
C24 H24B 0.9600 . ? 
C24 H24C 0.9600 . ? 
C25 H25A 0.9600 . ? 
C25 H25B 0.9600 . ? 
C25 H25C 0.9600 . ? 
N1 O1 1.197(4) . ? 
N1 O2 1.213(5) . ? 
N3 N4 1.370(4) . ? 
N4 H4A 0.8425 . ? 
N6 O6 1.209(5) . ? 
N6 O5 1.209(5) . ? 
O7 H7B 0.8567 . ? 
O7 H7A 0.8499 . ? 
 
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 
C2 C1 C6 123.9(4) . . ? 
C2 C1 N1 117.1(3) . . ? 
C6 C1 N1 119.0(3) . . ? 
C1 C2 C3 117.7(4) . . ? 
C1 C2 H2 121.1 . . ? 
C3 C2 H2 121.1 . . ? 
C4 C3 C2 121.8(4) . . ? 
C4 C3 H3 119.1 . . ? 
C2 C3 H3 119.1 . . ? 
C3 C4 C5 120.0(4) . . ? 
C3 C4 H4 120.0 . . ? 
C5 C4 H4 120.0 . . ? 
C7 C5 C6 116.9(3) . . ? 
C7 C5 C4 123.9(4) . . ? 
C6 C5 C4 119.2(4) . . ? 
N2 C6 C5 123.9(3) . . ? 
N2 C6 C1 118.8(3) . . ? 
C5 C6 C1 117.3(3) . . ? 
C8 C7 C5 120.2(4) . . ? 
C8 C7 H7 119.9 . . ? 
C5 C7 H7 119.9 . . ? 
C7 C8 C9 118.3(3) . . ? 
C7 C8 H8 120.8 . . ? 
C9 C8 H8 120.9 . . ? 
N2 C9 C8 123.6(3) . . ? 
N2 C9 C10 113.9(3) . . ? 
C8 C9 C10 122.4(3) . . ? 
N3 C10 C9 121.4(3) . . ? 
N3 C10 H10 119.3 . . ? 
C9 C10 H10 119.3 . . ? 
O3 C11 N4 124.8(3) . . ? 
O3 C11 C12 122.1(3) . . ? 
N4 C11 C12 113.1(3) . . ? 
N5 C12 C13 125.2(3) . . ? 
N5 C12 C11 116.8(3) . . ? 
C13 C12 C11 118.0(3) . . ? 
C14 C13 C12 117.9(3) . . ? 
C14 C13 H13 121.0 . . ? 
C12 C13 H13 121.0 . . ? 
O4 C14 C13 124.3(3) . . ? 
O4 C14 C15 115.8(3) . . ? 
C13 C14 C15 119.8(3) . . ? 
C20 C15 C14 125.9(3) . . ? 
C20 C15 C16 116.7(3) . . ? 
C14 C15 C16 117.4(3) . . ? 
N5 C16 C17 117.9(3) . . ? 
N5 C16 C15 121.8(3) . . ? 
C17 C16 C15 120.4(3) . . ? 
C18 C17 C16 118.6(3) . . ? 
C18 C17 C21 121.7(4) . . ? 
C16 C17 C21 119.7(3) . . ? 
C17 C18 C19 121.9(4) . . ? 
C17 C18 H18 119.1 . . ? 
C19 C18 H18 119.1 . . ? 
C20 C19 C18 119.6(4) . . ? 
C20 C19 H19 120.2 . . ? 
C18 C19 H19 120.2 . . ? 
C19 C20 C15 122.9(3) . . ? 
C19 C20 N6 115.5(3) . . ? 
C15 C20 N6 121.6(3) . . ? 
C17 C21 H21A 109.5 . . ? 
C17 C21 H21B 109.5 . . ? 
H21A C21 H21B 109.5 . . ? 
C17 C21 H21C 109.5 . . ? 
H21A C21 H21C 109.5 . . ? 
H21B C21 H21C 109.5 . . ? 
O4 C22 C23 108.9(3) . . ? 
O4 C22 H22A 109.9 . . ? 
C23 C22 H22A 109.9 . . ? 
O4 C22 H22B 109.9 . . ? 
C23 C22 H22B 109.9 . . ? 
H22A C22 H22B 108.3 . . ? 
C24 C23 C22 113.4(4) . . ? 
C24 C23 C25 114.0(5) . . ? 
C22 C23 C25 107.7(4) . . ? 
C24 C23 H23 107.1 . . ? 
C22 C23 H23 107.1 . . ? 
C25 C23 H23 107.1 . . ? 
C23 C24 H24A 109.5 . . ? 
C23 C24 H24B 109.5 . . ? 
H24A C24 H24B 109.5 . . ? 
C23 C24 H24C 109.5 . . ? 
H24A C24 H24C 109.5 . . ? 
H24B C24 H24C 109.5 . . ? 
C23 C25 H25A 109.5 . . ? 
C23 C25 H25B 109.5 . . ? 
H25A C25 H25B 109.5 . . ? 
C23 C25 H25C 109.5 . . ? 
H25A C25 H25C 109.5 . . ? 
H25B C25 H25C 109.5 . . ? 
O1 N1 O2 122.7(4) . . ? 
O1 N1 C1 118.4(4) . . ? 
O2 N1 C1 118.8(4) . . ? 
C9 N2 C6 117.1(3) . . ? 
C10 N3 N4 114.0(3) . . ? 
C11 N4 N3 122.2(3) . . ? 
C11 N4 H4A 113.2 . . ? 
N3 N4 H4A 124.5 . . ? 
C12 N5 C16 117.9(3) . . ? 
O6 N6 O5 124.3(4) . . ? 
O6 N6 C20 118.3(4) . . ? 
O5 N6 C20 117.3(4) . . ? 
C14 O4 C22 119.4(3) . . ? 
H7B O7 H7A 105.5 . . ? 
 
loop_ 
 _geom_torsion_atom_site_label_1 
 _geom_torsion_atom_site_label_2 
 _geom_torsion_atom_site_label_3 
 _geom_torsion_atom_site_label_4 
 _geom_torsion 
 _geom_torsion_site_symmetry_1 
 _geom_torsion_site_symmetry_2 
 _geom_torsion_site_symmetry_3 
 _geom_torsion_site_symmetry_4 
 _geom_torsion_publ_flag 
C6 C1 C2 C3 0.7(6) . . . . ? 
N1 C1 C2 C3 -178.8(4) . . . . ? 
C1 C2 C3 C4 -0.1(7) . . . . ? 
C2 C3 C4 C5 -0.4(7) . . . . ? 
C3 C4 C5 C7 -179.8(4) . . . . ? 
C3 C4 C5 C6 0.2(6) . . . . ? 
C7 C5 C6 N2 1.5(5) . . . . ? 
C4 C5 C6 N2 -178.6(3) . . . . ? 
C7 C5 C6 C1 -179.6(3) . . . . ? 
C4 C5 C6 C1 0.3(5) . . . . ? 
C2 C1 C6 N2 178.2(4) . . . . ? 
N1 C1 C6 N2 -2.3(5) . . . . ? 
C2 C1 C6 C5 -0.8(6) . . . . ? 
N1 C1 C6 C5 178.6(3) . . . . ? 
C6 C5 C7 C8 -1.0(5) . . . . ? 
C4 C5 C7 C8 179.1(4) . . . . ? 
C5 C7 C8 C9 -0.4(5) . . . . ? 
C7 C8 C9 N2 1.7(6) . . . . ? 
C7 C8 C9 C10 -177.0(4) . . . . ? 
N2 C9 C10 N3 -175.1(3) . . . . ? 
C8 C9 C10 N3 3.7(6) . . . . ? 
O3 C11 C12 N5 -178.1(4) . . . . ? 
N4 C11 C12 N5 1.6(5) . . . . ? 
O3 C11 C12 C13 2.5(6) . . . . ? 
N4 C11 C12 C13 -177.8(3) . . . . ? 
N5 C12 C13 C14 1.5(5) . . . . ? 
C11 C12 C13 C14 -179.2(3) . . . . ? 
C12 C13 C14 O4 179.6(3) . . . . ? 
C12 C13 C14 C15 -0.5(5) . . . . ? 
O4 C14 C15 C20 0.5(5) . . . . ? 
C13 C14 C15 C20 -179.4(4) . . . . ? 
O4 C14 C15 C16 179.6(3) . . . . ? 
C13 C14 C15 C16 -0.3(5) . . . . ? 
C20 C15 C16 N5 179.4(3) . . . . ? 
C14 C15 C16 N5 0.3(5) . . . . ? 
C20 C15 C16 C17 0.3(5) . . . . ? 
C14 C15 C16 C17 -178.8(3) . . . . ? 
N5 C16 C17 C18 180.0(4) . . . . ? 
C15 C16 C17 C18 -0.9(5) . . . . ? 
N5 C16 C17 C21 -1.0(5) . . . . ? 
C15 C16 C17 C21 178.2(3) . . . . ? 
C16 C17 C18 C19 1.0(6) . . . . ? 
C21 C17 C18 C19 -178.0(4) . . . . ? 
C17 C18 C19 C20 -0.5(7) . . . . ? 
C18 C19 C20 C15 -0.1(6) . . . . ? 
C18 C19 C20 N6 -179.4(4) . . . . ? 
C14 C15 C20 C19 179.2(4) . . . . ? 
C16 C15 C20 C19 0.2(5) . . . . ? 
C14 C15 C20 N6 -1.5(6) . . . . ? 
C16 C15 C20 N6 179.5(3) . . . . ? 
O4 C22 C23 C24 -60.5(6) . . . . ? 
O4 C22 C23 C25 172.4(4) . . . . ? 
C2 C1 N1 O1 -72.3(5) . . . . ? 
C6 C1 N1 O1 108.2(4) . . . . ? 
C2 C1 N1 O2 107.6(5) . . . . ? 
C6 C1 N1 O2 -71.9(5) . . . . ? 
C8 C9 N2 C6 -1.3(5) . . . . ? 
C10 C9 N2 C6 177.5(3) . . . . ? 
C5 C6 N2 C9 -0.3(5) . . . . ? 
C1 C6 N2 C9 -179.3(3) . . . . ? 
C9 C10 N3 N4 177.8(3) . . . . ? 
O3 C11 N4 N3 -4.8(6) . . . . ? 
C12 C11 N4 N3 175.5(3) . . . . ? 
C10 N3 N4 C11 -173.6(3) . . . . ? 
C13 C12 N5 C16 -1.6(5) . . . . ? 
C11 C12 N5 C16 179.1(3) . . . . ? 
C17 C16 N5 C12 179.8(3) . . . . ? 
C15 C16 N5 C12 0.6(5) . . . . ? 
C19 C20 N6 O6 95.1(5) . . . . ? 
C15 C20 N6 O6 -84.2(5) . . . . ? 
C19 C20 N6 O5 -81.2(5) . . . . ? 
C15 C20 N6 O5 99.4(4) . . . . ? 
C13 C14 O4 C22 -5.1(5) . . . . ? 
C15 C14 O4 C22 175.0(3) . . . . ? 
C23 C22 O4 C14 -166.1(4) . . . . ? 
 
_diffrn_measured_fraction_theta_max    0.992 
_diffrn_reflns_theta_full              27.48 
_diffrn_measured_fraction_theta_full   0.992 
_refine_diff_density_max    0.652 
_refine_diff_density_min   -0.238 
_refine_diff_density_rms    0.067 
