 
data_s92 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          'C20 H26 N6 O4'  
_chemical_formula_sum 
 'C20 H26 N6 O4' 
_chemical_formula_weight          414.47 
 
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    P21/c
_symmetry_space_group_name_hall   '-P 2ybc'
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, y+1/2, -z+1/2' 
 '-x, -y, -z' 
 'x, -y-1/2, z-1/2' 
 
_cell_length_a                    15.449(6) 
_cell_length_b                    9.065(4) 
_cell_length_c                    29.222(16) 
_cell_angle_alpha                 90.000 
_cell_angle_beta                  96.233(1) 
_cell_angle_gamma                 90.000 
_cell_volume                      4068(3) 
_cell_formula_units_Z             8 
_cell_measurement_temperature     120(2) 
_cell_measurement_reflns_used     27347 
_cell_measurement_theta_min       2.91
_cell_measurement_theta_max       25.35
 
_exptl_crystal_description        block
_exptl_crystal_colour             orange
_exptl_crystal_size_max           0.15 
_exptl_crystal_size_mid           0.08 
_exptl_crystal_size_min           0.04 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.353 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1760 
_exptl_absorpt_coefficient_mu     0.097 
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.9856 
_exptl_absorpt_correction_T_max   0.9961 
_exptl_absorpt_process_details    'SORTAV (R.H.Blessing, 1995, 1997)'
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       120(2) 
_diffrn_radiation_wavelength      0.71069 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'Enraf Nonius FR591 rotating anode'
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Enraf Nonius KappaCCD area detector'
_diffrn_measurement_method        'ω and φ scans to fill Ewald sphere'
_diffrn_detector_area_resol_mean  '9.091 pixels/mm'
_diffrn_standards_number          'n/a'
_diffrn_standards_interval_count  'n/a'
_diffrn_standards_interval_time   'n/a'
_diffrn_standards_decay_%         'n/a' 
_diffrn_reflns_number             18351 
_diffrn_reflns_av_R_equivalents   0.1055 
_diffrn_reflns_av_sigmaI/netI     0.1582 
_diffrn_reflns_limit_h_min        -18 
_diffrn_reflns_limit_h_max        17 
_diffrn_reflns_limit_k_min        -10 
_diffrn_reflns_limit_k_max        8 
_diffrn_reflns_limit_l_min        -30 
_diffrn_reflns_limit_l_max        34 
_diffrn_reflns_theta_min          3.03 
_diffrn_reflns_theta_max          25.03 
_reflns_number_total              6942 
_reflns_number_gt                 3294 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        
;
'DENZO (Otwinowski and Minor, 1997) & COLLECT (Hooft, 1998) '
;
_computing_cell_refinement        'DENZO and COLLECT'
_computing_data_reduction         'DENZO and COLLECT'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 2008)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 2008)' 
_computing_molecular_graphics     'PLATON (Watkin, Pearce 1995)'
_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)+(0.1432P)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      SHELXL 
_refine_ls_extinction_coef        0.0024(6) 
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^' 
_refine_ls_number_reflns          6942 
_refine_ls_number_parameters      558 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.1763 
_refine_ls_R_factor_gt            0.0690 
_refine_ls_wR_factor_ref          0.2305 
_refine_ls_wR_factor_gt           0.1644 
_refine_ls_goodness_of_fit_ref    0.838 
_refine_ls_restrained_S_all       0.838 
_refine_ls_shift/su_max           0.000 
_refine_ls_shift/su_mean          0.000 
 
loop_ 
 _atom_site_label 
 _atom_site_type_symbol 
 _atom_site_fract_x 
 _atom_site_fract_y 
 _atom_site_fract_z 
 _atom_site_U_iso_or_equiv 
 _atom_site_adp_type 
 _atom_site_occupancy 
 _atom_site_symmetry_multiplicity 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
C1 C 0.1835(3) 0.4984(5) 0.86777(15) 0.0348(12) Uani 1 1 d . . . 
H1A H 0.2168 0.4092 0.8609 0.042 Uiso 1 1 calc R . . 
H1B H 0.2206 0.5574 0.8907 0.042 Uiso 1 1 calc R . . 
C2 C 0.1651(3) 0.5883(5) 0.82407(15) 0.0337(11) Uani 1 1 d . . . 
H2A H 0.2206 0.6269 0.8149 0.040 Uiso 1 1 calc R . . 
H2B H 0.1387 0.5239 0.7990 0.040 Uiso 1 1 calc R . . 
C3 C 0.0604(3) 0.7673(5) 0.78803(15) 0.0299(11) Uani 1 1 d . . . 
H3A H 0.0342 0.6842 0.7694 0.036 Uiso 1 1 calc R . . 
H3B H 0.1018 0.8185 0.7698 0.036 Uiso 1 1 calc R . . 
C4 C -0.0109(3) 0.8741(5) 0.79868(15) 0.0305(11) Uani 1 1 d . . . 
H4A H 0.0167 0.9619 0.8143 0.037 Uiso 1 1 calc R . . 
H4B H -0.0429 0.9075 0.7693 0.037 Uiso 1 1 calc R . . 
C5 C -0.1351(3) 0.7034(4) 0.80576(15) 0.0286(11) Uani 1 1 d . . . 
H5A H -0.1455 0.7247 0.7724 0.034 Uiso 1 1 calc R . . 
H5B H -0.1913 0.7127 0.8188 0.034 Uiso 1 1 calc R . . 
C6 C -0.1014(3) 0.5457(5) 0.81267(15) 0.0302(11) Uani 1 1 d . . . 
H6A H -0.1435 0.4764 0.7963 0.036 Uiso 1 1 calc R . . 
H6B H -0.0454 0.5357 0.7994 0.036 Uiso 1 1 calc R . . 
C7 C -0.0462(3) 0.3639(5) 0.87072(16) 0.0341(12) Uani 1 1 d . . . 
H7A H -0.0813 0.2876 0.8529 0.041 Uiso 1 1 calc R . . 
H7B H -0.0465 0.3403 0.9038 0.041 Uiso 1 1 calc R . . 
C8 C 0.0467(3) 0.3546(5) 0.85878(16) 0.0339(12) Uani 1 1 d . . . 
H8A H 0.0676 0.2516 0.8627 0.041 Uiso 1 1 calc R . . 
H8B H 0.0483 0.3824 0.8261 0.041 Uiso 1 1 calc R . . 
C9 C -0.1029(3) 0.9098(4) 0.86066(15) 0.0279(11) Uani 1 1 d . . . 
C10 C -0.0446(3) 0.9488(4) 0.89875(16) 0.0309(11) Uani 1 1 d . . . 
H10 H 0.0135 0.9134 0.9010 0.037 Uiso 1 1 calc R . . 
C11 C -0.0703(3) 1.0384(5) 0.93336(16) 0.0345(12) Uani 1 1 d . . . 
H11 H -0.0293 1.0659 0.9585 0.041 Uiso 1 1 calc R . . 
C12 C -0.1556(3) 1.0880(5) 0.93138(16) 0.0355(12) Uani 1 1 d . . . 
H12 H -0.1733 1.1467 0.9556 0.043 Uiso 1 1 calc R . . 
C13 C -0.2145(3) 1.0523(5) 0.89433(16) 0.0328(11) Uani 1 1 d . . . 
H13 H -0.2732 1.0847 0.8928 0.039 Uiso 1 1 calc R . . 
C14 C -0.1866(3) 0.9684(5) 0.85932(15) 0.0288(11) Uani 1 1 d . . . 
C15 C 0.1253(3) 0.3985(5) 0.93409(15) 0.0296(11) Uani 1 1 d . . . 
C16 C 0.1463(3) 0.2503(5) 0.94337(17) 0.0345(12) Uani 1 1 d . . . 
H16 H 0.1474 0.1836 0.9184 0.041 Uiso 1 1 calc R . . 
C17 C 0.1654(3) 0.1986(6) 0.98741(18) 0.0457(14) Uani 1 1 d . . . 
H17 H 0.1804 0.0977 0.9921 0.055 Uiso 1 1 calc R . . 
C19 C 0.1422(3) 0.4370(5) 1.01726(16) 0.0353(12) Uani 1 1 d . . . 
H19 H 0.1399 0.5022 1.0426 0.042 Uiso 1 1 calc R . . 
C20 C 0.1244(3) 0.4888(5) 0.97265(16) 0.0305(11) Uani 1 1 d . . . 
C21 C 0.5415(3) 0.6265(5) 0.85138(16) 0.0354(12) Uani 1 1 d . . . 
H21A H 0.5481 0.5946 0.8195 0.043 Uiso 1 1 calc R . . 
H21B H 0.5611 0.7303 0.8548 0.043 Uiso 1 1 calc R . . 
C22 C 0.4464(3) 0.6162(5) 0.85974(17) 0.0348(12) Uani 1 1 d . . . 
H22A H 0.4409 0.6492 0.8916 0.042 Uiso 1 1 calc R . . 
H22B H 0.4125 0.6857 0.8386 0.042 Uiso 1 1 calc R . . 
C23 C 0.4010(3) 0.4183(4) 0.80611(15) 0.0298(11) Uani 1 1 d . . . 
H23A H 0.4594 0.4225 0.7951 0.036 Uiso 1 1 calc R . . 
H23B H 0.3621 0.4852 0.7866 0.036 Uiso 1 1 calc R . . 
C24 C 0.3663(3) 0.2619(4) 0.80087(15) 0.0287(11) Uani 1 1 d . . . 
H24A H 0.3074 0.2583 0.8112 0.034 Uiso 1 1 calc R . . 
H24B H 0.3609 0.2341 0.7679 0.034 Uiso 1 1 calc R . . 
C25 C 0.4906(3) 0.0846(5) 0.80320(15) 0.0306(11) Uani 1 1 d . . . 
H25A H 0.4633 0.0429 0.7738 0.037 Uiso 1 1 calc R . . 
H25B H 0.5161 0.0017 0.8222 0.037 Uiso 1 1 calc R . . 
C26 C 0.5631(3) 0.1875(5) 0.79306(15) 0.0320(11) Uani 1 1 d . . . 
H26A H 0.6071 0.1316 0.7779 0.038 Uiso 1 1 calc R . . 
H26B H 0.5392 0.2653 0.7715 0.038 Uiso 1 1 calc R . . 
C27 C 0.6621(3) 0.3780(5) 0.82653(15) 0.0340(12) Uani 1 1 d . . . 
H27A H 0.6358 0.4350 0.7996 0.041 Uiso 1 1 calc R . . 
H27B H 0.7186 0.3385 0.8190 0.041 Uiso 1 1 calc R . . 
C28 C 0.6775(3) 0.4799(5) 0.86818(16) 0.0340(12) Uani 1 1 d . . . 
H28A H 0.7113 0.4263 0.8937 0.041 Uiso 1 1 calc R . . 
H28B H 0.7125 0.5656 0.8601 0.041 Uiso 1 1 calc R . . 
C29 C 0.6067(3) 0.5866(5) 0.93030(17) 0.0362(12) Uani 1 1 d . . . 
C30 C 0.6056(3) 0.7360(6) 0.9418(2) 0.0544(15) Uani 1 1 d . . . 
H30 H 0.5973 0.8077 0.9180 0.065 Uiso 1 1 calc R . . 
C31 C 0.6163(4) 0.7808(8) 0.9870(2) 0.074(2) Uani 1 1 d . . . 
H31 H 0.6134 0.8831 0.9937 0.089 Uiso 1 1 calc R . . 
C32 C 0.6313(3) 0.6821(8) 1.0229(2) 0.0618(18) Uani 1 1 d . . . 
H32 H 0.6396 0.7160 1.0538 0.074 Uiso 1 1 calc R . . 
C33 C 0.6338(3) 0.5320(6) 1.01299(18) 0.0479(14) Uani 1 1 d . . . 
H33 H 0.6449 0.4611 1.0368 0.057 Uiso 1 1 calc R . . 
C34 C 0.6197(3) 0.4895(5) 0.96730(16) 0.0341(12) Uani 1 1 d . . . 
C35 C 0.3849(3) 0.0586(4) 0.85805(15) 0.0264(11) Uani 1 1 d . . . 
C36 C 0.4341(3) 0.0152(4) 0.89885(16) 0.0315(11) Uani 1 1 d . . . 
H36 H 0.4933 0.0452 0.9043 0.038 Uiso 1 1 calc R . . 
C37 C 0.3991(3) -0.0701(5) 0.93139(16) 0.0368(12) Uani 1 1 d . . . 
H37 H 0.4352 -0.1000 0.9582 0.044 Uiso 1 1 calc R . . 
C38 C 0.3126(3) -0.1132(5) 0.92586(17) 0.0358(12) Uani 1 1 d . . . 
H38 H 0.2886 -0.1687 0.9490 0.043 Uiso 1 1 calc R . . 
C39 C 0.2623(3) -0.0738(5) 0.88603(16) 0.0331(11) Uani 1 1 d . . . 
H39 H 0.2027 -0.1013 0.8814 0.040 Uiso 1 1 calc R . . 
C40 C 0.2987(3) 0.0058(4) 0.85277(14) 0.0265(11) Uani 1 1 d . . . 
C18 C 0.1634(3) 0.2897(6) 1.02487(18) 0.0437(13) Uani 1 1 d . . . 
H18 H 0.1762 0.2527 1.0553 0.052 Uiso 1 1 calc R . . 
N1 N 0.1046(2) 0.4525(4) 0.88816(12) 0.0277(9) Uani 1 1 d . . . 
N2 N 0.1067(3) 0.7111(4) 0.83019(13) 0.0284(9) Uani 1 1 d . . . 
N3 N -0.0734(2) 0.8116(4) 0.82773(12) 0.0278(9) Uani 1 1 d . . . 
N4 N -0.0888(2) 0.5076(4) 0.86170(13) 0.0275(9) Uani 1 1 d . . . 
N5 N -0.2488(3) 0.9487(4) 0.81778(14) 0.0331(10) Uani 1 1 d . . . 
N6 N 0.1008(2) 0.6440(4) 0.96770(13) 0.0312(9) Uani 1 1 d . . . 
N7 N 0.5957(2) 0.5335(4) 0.88405(12) 0.0305(9) Uani 1 1 d . . . 
N8 N 0.4073(2) 0.4693(4) 0.85342(13) 0.0279(9) Uani 1 1 d . . . 
N9 N 0.4223(2) 0.1547(4) 0.82737(12) 0.0263(9) Uani 1 1 d . . . 
N10 N 0.6050(2) 0.2564(4) 0.83536(13) 0.0278(9) Uani 1 1 d . . . 
N11 N 0.2441(2) 0.0256(4) 0.80901(14) 0.0305(9) Uani 1 1 d . . . 
N12 N 0.6184(3) 0.3294(5) 0.95886(14) 0.0444(11) Uani 1 1 d . . . 
O1 O -0.2250(2) 0.9834(4) 0.78045(11) 0.0415(9) Uani 1 1 d . . . 
O2 O -0.3220(2) 0.9023(3) 0.82280(11) 0.0382(8) Uani 1 1 d . . . 
O3 O 0.1322(2) 0.7194(3) 0.93928(12) 0.0440(9) Uani 1 1 d . . . 
O4 O 0.0514(2) 0.6946(4) 0.99426(12) 0.0494(10) Uani 1 1 d . . . 
O5 O 0.1696(2) 0.0738(3) 0.80964(11) 0.0391(8) Uani 1 1 d . . . 
O6 O 0.2736(2) -0.0134(4) 0.77353(11) 0.0406(9) Uani 1 1 d . . . 
O7 O 0.5528(3) 0.2751(4) 0.93850(13) 0.0624(11) Uani 1 1 d . . . 
O8 O 0.6830(3) 0.2578(4) 0.97370(13) 0.0624(11) Uani 1 1 d . . . 
H4N H 0.557(3) 0.287(4) 0.8476(13) 0.013(11) Uiso 1 1 d . . . 
H1N H 0.068(3) 0.686(4) 0.8478(15) 0.025(13) Uiso 1 1 d . . . 
H2N H -0.055(3) 0.575(5) 0.8767(15) 0.033(13) Uiso 1 1 d . . . 
H3N H 0.443(3) 0.408(6) 0.8703(17) 0.058(17) Uiso 1 1 d . . . 
 
 
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
 
loop_ 
 _geom_bond_atom_site_label_1 
 _geom_bond_atom_site_label_2 
 _geom_bond_distance 
 _geom_bond_site_symmetry_2 
 _geom_bond_publ_flag 
C1 N1 1.474(5) . ? 
C1 C2 1.516(6) . ? 
C2 N2 1.456(6) . ? 
C3 N2 1.448(5) . ? 
C3 C4 1.524(6) . ? 
C4 N3 1.468(5) . ? 
C5 N3 1.466(5) . ? 
C5 C6 1.527(6) . ? 
C6 N4 1.466(5) . ? 
C7 N4 1.470(5) . ? 
C7 C8 1.516(6) . ? 
C8 N1 1.469(5) . ? 
C9 C14 1.394(6) . ? 
C9 C10 1.399(6) . ? 
C9 N3 1.422(5) . ? 
C10 C11 1.388(6) . ? 
C11 C12 1.387(6) . ? 
C12 C13 1.375(6) . ? 
C13 C14 1.381(6) . ? 
C14 N5 1.476(6) . ? 
C15 C20 1.394(6) . ? 
C15 C16 1.402(6) . ? 
C15 N1 1.432(5) . ? 
C16 C17 1.371(6) . ? 
C17 C18 1.374(7) . ? 
C19 C20 1.385(6) . ? 
C19 C18 1.387(7) . ? 
C20 N6 1.456(6) . ? 
C21 N7 1.466(5) . ? 
C21 C22 1.518(6) . ? 
C22 N8 1.467(6) . ? 
C23 N8 1.451(5) . ? 
C23 C24 1.518(6) . ? 
C24 N9 1.466(5) . ? 
C25 N9 1.476(5) . ? 
C25 C26 1.511(6) . ? 
C26 N10 1.471(5) . ? 
C27 N10 1.453(6) . ? 
C27 C28 1.526(6) . ? 
C28 N7 1.475(5) . ? 
C29 C34 1.392(7) . ? 
C29 C30 1.396(7) . ? 
C29 N7 1.427(6) . ? 
C30 C31 1.374(8) . ? 
C31 C32 1.379(9) . ? 
C32 C33 1.392(8) . ? 
C33 C34 1.384(7) . ? 
C34 N12 1.472(6) . ? 
C35 C36 1.400(6) . ? 
C35 C40 1.407(6) . ? 
C35 N9 1.418(5) . ? 
C36 C37 1.381(6) . ? 
C37 C38 1.385(6) . ? 
C38 C39 1.374(6) . ? 
C39 C40 1.378(6) . ? 
C40 N11 1.465(5) . ? 
N5 O2 1.229(4) . ? 
N5 O1 1.230(5) . ? 
N6 O3 1.217(5) . ? 
N6 O4 1.234(4) . ? 
N11 O6 1.230(4) . ? 
N11 O5 1.233(4) . ? 
N12 O7 1.222(5) . ? 
N12 O8 1.230(5) . ? 
 
loop_ 
 _geom_angle_atom_site_label_1 
 _geom_angle_atom_site_label_2 
 _geom_angle_atom_site_label_3 
 _geom_angle 
 _geom_angle_site_symmetry_1 
 _geom_angle_site_symmetry_3 
 _geom_angle_publ_flag 
N1 C1 C2 113.9(4) . . ? 
N2 C2 C1 111.7(4) . . ? 
N2 C3 C4 110.5(4) . . ? 
N3 C4 C3 114.1(4) . . ? 
N3 C5 C6 111.9(3) . . ? 
N4 C6 C5 110.9(3) . . ? 
N4 C7 C8 115.1(4) . . ? 
N1 C8 C7 111.3(4) . . ? 
C14 C9 C10 116.1(4) . . ? 
C14 C9 N3 125.7(4) . . ? 
C10 C9 N3 118.1(4) . . ? 
C11 C10 C9 121.1(4) . . ? 
C12 C11 C10 120.3(4) . . ? 
C13 C12 C11 120.0(4) . . ? 
C12 C13 C14 118.7(4) . . ? 
C13 C14 C9 123.5(4) . . ? 
C13 C14 N5 116.6(4) . . ? 
C9 C14 N5 119.8(4) . . ? 
C20 C15 C16 115.4(4) . . ? 
C20 C15 N1 122.4(4) . . ? 
C16 C15 N1 122.2(4) . . ? 
C17 C16 C15 122.1(5) . . ? 
C16 C17 C18 121.4(5) . . ? 
C20 C19 C18 119.8(5) . . ? 
C19 C20 C15 122.9(4) . . ? 
C19 C20 N6 116.3(4) . . ? 
C15 C20 N6 120.7(4) . . ? 
N7 C21 C22 110.7(4) . . ? 
N8 C22 C21 115.4(4) . . ? 
N8 C23 C24 112.3(4) . . ? 
N9 C24 C23 112.6(3) . . ? 
N9 C25 C26 114.3(4) . . ? 
N10 C26 C25 111.4(4) . . ? 
N10 C27 C28 111.2(4) . . ? 
N7 C28 C27 112.7(4) . . ? 
C34 C29 C30 115.5(5) . . ? 
C34 C29 N7 121.0(4) . . ? 
C30 C29 N7 123.5(5) . . ? 
C31 C30 C29 121.0(6) . . ? 
C30 C31 C32 122.1(6) . . ? 
C31 C32 C33 118.8(5) . . ? 
C34 C33 C32 117.9(5) . . ? 
C33 C34 C29 124.6(5) . . ? 
C33 C34 N12 115.7(4) . . ? 
C29 C34 N12 119.7(4) . . ? 
C36 C35 C40 114.7(4) . . ? 
C36 C35 N9 119.3(4) . . ? 
C40 C35 N9 125.9(4) . . ? 
C37 C36 C35 121.8(4) . . ? 
C36 C37 C38 121.5(4) . . ? 
C39 C38 C37 118.4(4) . . ? 
C38 C39 C40 119.8(4) . . ? 
C39 C40 C35 123.6(4) . . ? 
C39 C40 N11 116.1(4) . . ? 
C35 C40 N11 120.2(4) . . ? 
C17 C18 C19 118.4(5) . . ? 
C15 N1 C8 113.7(3) . . ? 
C15 N1 C1 111.4(3) . . ? 
C8 N1 C1 114.3(3) . . ? 
C3 N2 C2 114.8(4) . . ? 
C9 N3 C5 118.4(3) . . ? 
C9 N3 C4 115.4(3) . . ? 
C5 N3 C4 116.3(3) . . ? 
C6 N4 C7 113.2(3) . . ? 
O2 N5 O1 124.2(4) . . ? 
O2 N5 C14 118.0(4) . . ? 
O1 N5 C14 117.9(4) . . ? 
O3 N6 O4 122.7(4) . . ? 
O3 N6 C20 119.8(4) . . ? 
O4 N6 C20 117.5(4) . . ? 
C29 N7 C21 115.1(4) . . ? 
C29 N7 C28 113.0(3) . . ? 
C21 N7 C28 115.7(4) . . ? 
C23 N8 C22 113.1(4) . . ? 
C35 N9 C24 118.9(3) . . ? 
C35 N9 C25 113.6(3) . . ? 
C24 N9 C25 116.4(3) . . ? 
C27 N10 C26 113.2(3) . . ? 
O6 N11 O5 123.2(4) . . ? 
O6 N11 C40 118.0(4) . . ? 
O5 N11 C40 118.7(4) . . ? 
O7 N12 O8 123.9(5) . . ? 
O7 N12 C34 118.3(5) . . ? 
O8 N12 C34 117.8(4) . . ? 
 
loop_ 
 _geom_hbond_atom_site_label_D 
 _geom_hbond_atom_site_label_H 
 _geom_hbond_atom_site_label_A 
 _geom_hbond_distance_DH 
 _geom_hbond_distance_HA 
 _geom_hbond_distance_DA 
 _geom_hbond_angle_DHA 
 _geom_hbond_site_symmetry_A 
N10 H4N N9  0.90(4) 2.42(4) 2.954(5) 118(3) . 
N10 H4N O7  0.90(4) 2.67(4) 3.208(5) 120(3) . 
N2 H1N N3  0.86(4) 2.48(4) 2.922(5) 113(3) . 
 
_diffrn_measured_fraction_theta_max    0.964 
_diffrn_reflns_theta_full              25.03 
_diffrn_measured_fraction_theta_full   0.964 
_refine_diff_density_max    0.284 
_refine_diff_density_min   -0.327 
_refine_diff_density_rms    0.075 
