 
data_01sot027
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C30 H23 N3 O2' 
_chemical_formula_weight          457.51 
 
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            Triclinic 
_symmetry_space_group_name_H-M    P-1 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, -y, -z' 
 
_cell_length_a                    9.4890(9) 
_cell_length_b                    9.4925(9) 
_cell_length_c                    27.4534(5) 
_cell_angle_alpha                 91.483(3) 
_cell_angle_beta                  88.321(3) 
_cell_angle_gamma                 73.520(4) 
_cell_volume                      2368.7(3) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     150(2) 
_cell_measurement_reflns_used     16808 
_cell_measurement_theta_min       1.02 
_cell_measurement_theta_max       27.48 
 
_exptl_crystal_description        prism 
_exptl_crystal_colour             colourless 
_exptl_crystal_size_max           0.10 
_exptl_crystal_size_mid           0.08 
_exptl_crystal_size_min           0.03 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.283 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              960 
_exptl_absorpt_coefficient_mu     0.082 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.9919 
_exptl_absorpt_correction_T_max   0.9976 
_exptl_absorpt_process_details    'SORTAV (Blessing, 1997)'
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       150(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'Bruker-Nonius FR591 rotating anode' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Bruker-Nonius KappaCCD' 
_diffrn_measurement_method        'Φ & ω scans' 
_diffrn_detector_area_resol_mean  9.091 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             12778 
_diffrn_reflns_av_R_equivalents   0.0863 
_diffrn_reflns_av_sigmaI/netI     0.1295 
_diffrn_reflns_limit_h_min        -10 
_diffrn_reflns_limit_h_max        10 
_diffrn_reflns_limit_k_min        -10 
_diffrn_reflns_limit_k_max        10 
_diffrn_reflns_limit_l_min        -28 
_diffrn_reflns_limit_l_max        30 
_diffrn_reflns_theta_min          3.07 
_diffrn_reflns_theta_max          23.26 
_reflns_number_total              6387 
_reflns_number_gt                 3762 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        'COLLECT (Hooft, 1998)'  
_computing_cell_refinement        
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, 1998)'  
_computing_data_reduction         
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, 1998)' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 
 
_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)+(0.0613P)²+0.5783P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      SHELXL 
_refine_ls_extinction_coef        0.0027(9) 
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^' 
_refine_ls_number_reflns          6387 
_refine_ls_number_parameters      632 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.1269 
_refine_ls_R_factor_gt            0.0622 
_refine_ls_wR_factor_ref          0.1625 
_refine_ls_wR_factor_gt           0.1249 
_refine_ls_goodness_of_fit_ref    1.016 
_refine_ls_restrained_S_all       1.016 
_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 
N1 N 0.8970(4) 0.7086(3) 0.12968(12) 0.0301(9) Uani 1 1 d . . . 
H1 H 0.9843 0.7114 0.1189 0.036 Uiso 1 1 calc R . . 
N2 N 0.7309(3) 0.8280(3) 0.01547(11) 0.0244(9) Uani 1 1 d . . . 
H2 H 0.6356 0.8555 0.0223 0.029 Uiso 1 1 calc R . . 
N3 N 0.7679(3) 0.8730(3) -0.11500(12) 0.0299(9) Uani 1 1 d . . . 
H3 H 0.8645 0.8436 -0.1144 0.036 Uiso 1 1 calc R . . 
O1 O 0.6577(3) 0.7651(3) 0.10838(10) 0.0352(8) Uani 1 1 d . . . 
O2 O 0.5648(3) 0.9428(3) -0.06300(10) 0.0338(8) Uani 1 1 d . . . 
C1 C 0.7607(5) 0.6798(4) 0.20486(15) 0.0324(11) Uani 1 1 d . . . 
H1A H 0.6691 0.7265 0.1912 0.039 Uiso 1 1 calc R . . 
C2 C 0.7651(5) 0.6302(5) 0.25190(16) 0.0397(13) Uani 1 1 d . . . 
H2A H 0.6759 0.6431 0.2704 0.048 Uiso 1 1 calc R . . 
C3 C 0.8973(5) 0.5622(5) 0.27227(16) 0.0383(12) Uani 1 1 d . . . 
H3A H 0.8996 0.5291 0.3047 0.046 Uiso 1 1 calc R . . 
C4 C 1.0259(5) 0.5429(5) 0.24504(16) 0.0375(12) Uani 1 1 d . . . 
H4A H 1.1172 0.4949 0.2587 0.045 Uiso 1 1 calc R . . 
C5 C 1.0239(5) 0.5924(5) 0.19799(16) 0.0352(12) Uani 1 1 d . . . 
H5A H 1.1133 0.5796 0.1796 0.042 Uiso 1 1 calc R . . 
C6 C 0.8905(4) 0.6609(4) 0.17796(15) 0.0261(10) Uani 1 1 d . . . 
C7 C 0.7879(5) 0.7502(4) 0.09794(15) 0.0259(10) Uani 1 1 d . . . 
C8 C 0.8363(4) 0.7736(4) 0.04837(15) 0.0235(10) Uani 1 1 d . . . 
C9 C 0.9717(4) 0.7441(4) 0.02434(15) 0.0257(10) Uani 1 1 d . . . 
C10 C 0.9464(4) 0.7791(4) -0.02499(15) 0.0234(10) Uani 1 1 d . . . 
C11 C 0.7944(4) 0.8339(4) -0.02941(15) 0.0232(10) Uani 1 1 d . . . 
C12 C 0.6980(4) 0.8882(4) -0.07022(15) 0.0256(10) Uani 1 1 d . . . 
C13 C 0.7117(4) 0.8963(4) -0.16211(15) 0.0287(11) Uani 1 1 d . . . 
C14 C 0.8129(5) 0.8538(5) -0.20104(16) 0.0394(12) Uani 1 1 d . . . 
H14 H 0.9140 0.8122 -0.1950 0.047 Uiso 1 1 calc R . . 
C15 C 0.7686(5) 0.8713(5) -0.24847(17) 0.0404(13) Uani 1 1 d . . . 
H15 H 0.8389 0.8431 -0.2749 0.048 Uiso 1 1 calc R . . 
C16 C 0.6214(5) 0.9300(5) -0.25736(17) 0.0376(12) Uani 1 1 d . . . 
H16 H 0.5896 0.9411 -0.2899 0.045 Uiso 1 1 calc R . . 
C17 C 0.5206(5) 0.9723(4) -0.21851(16) 0.0366(12) Uani 1 1 d . . . 
H17 H 0.4194 1.0124 -0.2247 0.044 Uiso 1 1 calc R . . 
C18 C 0.5639(4) 0.9576(4) -0.17075(16) 0.0296(11) Uani 1 1 d . . . 
H18 H 0.4938 0.9888 -0.1444 0.035 Uiso 1 1 calc R . . 
C19 C 1.1222(4) 0.6867(4) 0.04341(14) 0.0217(10) Uani 1 1 d . . . 
C20 C 1.1836(4) 0.7768(4) 0.07100(15) 0.0294(11) Uani 1 1 d . . . 
H20 H 1.1257 0.8734 0.0804 0.035 Uiso 1 1 calc R . . 
C21 C 1.3279(5) 0.7284(5) 0.08513(15) 0.0333(11) Uani 1 1 d . . . 
H21 H 1.3692 0.7924 0.1033 0.040 Uiso 1 1 calc R . . 
C22 C 1.4118(5) 0.5865(5) 0.07263(16) 0.0350(12) Uani 1 1 d . . . 
H22 H 1.5106 0.5523 0.0824 0.042 Uiso 1 1 calc R . . 
C23 C 1.3510(5) 0.4956(5) 0.04604(17) 0.0406(13) Uani 1 1 d . . . 
H23 H 1.4086 0.3982 0.0375 0.049 Uiso 1 1 calc R . . 
C24 C 1.2069(4) 0.5436(4) 0.03135(15) 0.0314(11) Uani 1 1 d . . . 
H24 H 1.1663 0.4792 0.0131 0.038 Uiso 1 1 calc R . . 
C25 C 1.0662(4) 0.7686(4) -0.06217(14) 0.0225(10) Uani 1 1 d . . . 
C26 C 1.1571(4) 0.8605(4) -0.05780(15) 0.0288(11) Uani 1 1 d . . . 
H26 H 1.1383 0.9330 -0.0321 0.035 Uiso 1 1 calc R . . 
C27 C 1.2740(4) 0.8475(4) -0.09041(16) 0.0331(12) Uani 1 1 d . . . 
H27 H 1.3347 0.9110 -0.0869 0.040 Uiso 1 1 calc R . . 
C28 C 1.3031(4) 0.7432(4) -0.12783(15) 0.0321(12) Uani 1 1 d . . . 
H28 H 1.3836 0.7348 -0.1502 0.038 Uiso 1 1 calc R . . 
C29 C 1.2153(5) 0.6507(5) -0.13277(16) 0.0385(12) Uani 1 1 d . . . 
H29 H 1.2347 0.5791 -0.1588 0.046 Uiso 1 1 calc R . . 
C30 C 1.0986(4) 0.6621(4) -0.09984(15) 0.0313(11) Uani 1 1 d . . . 
H30 H 1.0401 0.5963 -0.1030 0.038 Uiso 1 1 calc R . . 
C31 C 0.6727(4) 0.2948(4) -0.28471(14) 0.0265(11) Uani 1 1 d . . . 
H31 H 0.7091 0.2003 -0.3003 0.032 Uiso 1 1 calc R . . 
C32 C 0.6372(4) 0.3098(5) -0.23509(16) 0.0321(12) Uani 1 1 d . . . 
H32 H 0.6488 0.2241 -0.2167 0.039 Uiso 1 1 calc R . . 
C33 C 0.5858(4) 0.4451(5) -0.21198(16) 0.0329(12) Uani 1 1 d . . . 
H33 H 0.5627 0.4528 -0.1779 0.039 Uiso 1 1 calc R . . 
C34 C 0.5677(4) 0.5695(5) -0.23819(15) 0.0344(12) Uani 1 1 d . . . 
H34 H 0.5324 0.6637 -0.2224 0.041 Uiso 1 1 calc R . . 
C35 C 0.6010(4) 0.5573(4) -0.28763(16) 0.0308(11) Uani 1 1 d . . . 
H35 H 0.5874 0.6437 -0.3058 0.037 Uiso 1 1 calc R . . 
C36 C 0.6539(4) 0.4213(4) -0.31106(14) 0.0235(10) Uani 1 1 d . . . 
C37 C 0.7416(4) 0.3033(5) -0.39351(14) 0.0242(10) Uani 1 1 d . . . 
C38 C 0.7711(4) 0.3409(4) -0.44409(14) 0.0207(10) Uani 1 1 d . . . 
C39 C 0.7426(4) 0.4733(4) -0.46795(14) 0.0225(10) Uani 1 1 d . . . 
C40 C 0.7785(4) 0.4371(4) -0.51813(15) 0.0244(10) Uani 1 1 d . . . 
C41 C 0.8309(4) 0.2838(4) -0.52291(14) 0.0213(10) Uani 1 1 d . . . 
C42 C 0.8837(4) 0.1794(4) -0.56419(15) 0.0236(10) Uani 1 1 d . . . 
C43 C 0.8687(4) 0.1627(4) -0.65510(15) 0.0269(11) Uani 1 1 d . . . 
C44 C 0.7915(5) 0.2440(5) -0.69229(16) 0.0408(13) Uani 1 1 d . . . 
H44 H 0.7359 0.3434 -0.6859 0.049 Uiso 1 1 calc R . . 
C45 C 0.7954(5) 0.1811(5) -0.73842(17) 0.0469(14) Uani 1 1 d . . . 
H45 H 0.7436 0.2378 -0.7637 0.056 Uiso 1 1 calc R . . 
C46 C 0.8744(5) 0.0355(5) -0.74807(16) 0.0396(12) Uani 1 1 d . . . 
H46 H 0.8760 -0.0088 -0.7796 0.048 Uiso 1 1 calc R . . 
C47 C 0.9505(5) -0.0434(5) -0.71094(17) 0.0350(12) Uani 1 1 d . . . 
H47 H 1.0048 -0.1433 -0.7171 0.042 Uiso 1 1 calc R . . 
C48 C 0.9495(4) 0.0196(4) -0.66498(15) 0.0284(11) Uani 1 1 d . . . 
H48 H 1.0048 -0.0362 -0.6401 0.034 Uiso 1 1 calc R . . 
C49 C 0.6892(4) 0.6268(4) -0.44778(15) 0.0256(11) Uani 1 1 d . . . 
C50 C 0.7794(5) 0.6864(5) -0.41973(16) 0.0337(12) Uani 1 1 d . . . 
H50 H 0.8735 0.6261 -0.4117 0.040 Uiso 1 1 calc R . . 
C51 C 0.7344(5) 0.8319(5) -0.40333(16) 0.0394(12) Uani 1 1 d . . . 
H51 H 0.7971 0.8711 -0.3842 0.047 Uiso 1 1 calc R . . 
C52 C 0.5979(5) 0.9195(5) -0.41493(18) 0.0468(14) Uani 1 1 d . . . 
H52 H 0.5664 1.0196 -0.4039 0.056 Uiso 1 1 calc R . . 
C53 C 0.5072(5) 0.8623(5) -0.44252(18) 0.0464(14) Uani 1 1 d . . . 
H53 H 0.4130 0.9235 -0.4502 0.056 Uiso 1 1 calc R . . 
C54 C 0.5513(4) 0.7159(4) -0.45947(16) 0.0346(12) Uani 1 1 d . . . 
H54 H 0.4882 0.6776 -0.4787 0.042 Uiso 1 1 calc R . . 
C55 C 0.7635(4) 0.5502(4) -0.55604(14) 0.0219(10) Uani 1 1 d . . . 
C56 C 0.8566(4) 0.6391(4) -0.55648(15) 0.0285(11) Uani 1 1 d . . . 
H56 H 0.9335 0.6235 -0.5341 0.034 Uiso 1 1 calc R . . 
C57 C 0.8387(5) 0.7496(4) -0.58912(15) 0.0303(11) Uani 1 1 d . . . 
H57 H 0.9033 0.8100 -0.5891 0.036 Uiso 1 1 calc R . . 
C58 C 0.7269(5) 0.7733(4) -0.62201(15) 0.0326(12) Uani 1 1 d . . . 
H58 H 0.7156 0.8491 -0.6448 0.039 Uiso 1 1 calc R . . 
C59 C 0.6325(4) 0.6871(4) -0.62163(15) 0.0282(11) Uani 1 1 d . . . 
H59 H 0.5555 0.7033 -0.6440 0.034 Uiso 1 1 calc R . . 
C60 C 0.6504(4) 0.5762(4) -0.58835(15) 0.0269(11) Uani 1 1 d . . . 
H60 H 0.5842 0.5175 -0.5878 0.032 Uiso 1 1 calc R . . 
N4 N 0.6928(3) 0.4187(3) -0.36133(12) 0.0273(9) Uani 1 1 d . . . 
H4 H 0.6839 0.5054 -0.3735 0.033 Uiso 1 1 calc R . . 
N5 N 0.8251(3) 0.2299(3) -0.47769(12) 0.0238(9) Uani 1 1 d . . . 
H5 H 0.8527 0.1360 -0.4711 0.029 Uiso 1 1 calc R . . 
N6 N 0.8581(3) 0.2367(3) -0.60915(12) 0.0286(9) Uani 1 1 d . . . 
H6 H 0.8313 0.3333 -0.6097 0.034 Uiso 1 1 calc R . . 
O3 O 0.7601(3) 0.1743(3) -0.38282(10) 0.0316(8) Uani 1 1 d . . . 
O4 O 0.9401(3) 0.0476(3) -0.55775(10) 0.0333(8) Uani 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 
N1 C7 1.351(5) . ? 
N1 C6 1.417(5) . ? 
N2 C11 1.365(4) . ? 
N2 C8 1.367(5) . ? 
N3 C12 1.364(5) . ? 
N3 C13 1.412(5) . ? 
O1 C7 1.228(4) . ? 
O2 C12 1.230(4) . ? 
C1 C6 1.382(5) . ? 
C1 C2 1.384(5) . ? 
C2 C3 1.380(6) . ? 
C3 C4 1.376(5) . ? 
C4 C5 1.385(5) . ? 
C5 C6 1.385(5) . ? 
C7 C8 1.466(5) . ? 
C8 C9 1.379(5) . ? 
C9 C10 1.414(5) . ? 
C9 C19 1.493(5) . ? 
C10 C11 1.398(5) . ? 
C10 C25 1.485(5) . ? 
C11 C12 1.477(5) . ? 
C13 C18 1.387(5) . ? 
C13 C14 1.387(5) . ? 
C14 C15 1.380(6) . ? 
C15 C16 1.381(6) . ? 
C16 C17 1.383(6) . ? 
C17 C18 1.384(5) . ? 
C19 C20 1.386(6) . ? 
C19 C24 1.393(5) . ? 
C20 C21 1.386(5) . ? 
C21 C22 1.385(6) . ? 
C22 C23 1.372(6) . ? 
C23 C24 1.389(6) . ? 
C25 C30 1.392(5) . ? 
C25 C26 1.395(5) . ? 
C26 C27 1.380(5) . ? 
C27 C28 1.374(6) . ? 
C28 C29 1.378(6) . ? 
C29 C30 1.387(5) . ? 
C31 C32 1.388(5) . ? 
C31 C36 1.389(5) . ? 
C32 C33 1.369(6) . ? 
C33 C34 1.370(5) . ? 
C34 C35 1.379(5) . ? 
C35 C36 1.379(5) . ? 
C36 N4 1.416(5) . ? 
C37 O3 1.231(4) . ? 
C37 N4 1.354(5) . ? 
C37 C38 1.481(5) . ? 
C38 N5 1.356(5) . ? 
C38 C39 1.393(5) . ? 
C39 C40 1.419(5) . ? 
C39 C49 1.487(5) . ? 
C40 C41 1.399(5) . ? 
C40 C55 1.495(5) . ? 
C41 N5 1.360(4) . ? 
C41 C42 1.465(5) . ? 
C42 O4 1.232(4) . ? 
C42 N6 1.362(5) . ? 
C43 C48 1.373(5) . ? 
C43 C44 1.392(5) . ? 
C43 N6 1.415(5) . ? 
C44 C45 1.381(6) . ? 
C45 C46 1.387(6) . ? 
C46 C47 1.377(6) . ? 
C47 C48 1.381(6) . ? 
C49 C50 1.392(6) . ? 
C49 C54 1.393(5) . ? 
C50 C51 1.384(6) . ? 
C51 C52 1.377(6) . ? 
C52 C53 1.375(6) . ? 
C53 C54 1.396(6) . ? 
C55 C56 1.384(5) . ? 
C55 C60 1.385(5) . ? 
C56 C57 1.375(5) . ? 
C57 C58 1.387(6) . ? 
C58 C59 1.374(6) . ? 
C59 C60 1.389(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 
C7 N1 C6 129.1(3) . . ? 
C11 N2 C8 110.4(3) . . ? 
C12 N3 C13 131.0(3) . . ? 
C6 C1 C2 119.5(4) . . ? 
C3 C2 C1 120.9(4) . . ? 
C4 C3 C2 119.2(4) . . ? 
C3 C4 C5 120.8(4) . . ? 
C4 C5 C6 119.5(4) . . ? 
C1 C6 C5 120.1(4) . . ? 
C1 C6 N1 123.5(4) . . ? 
C5 C6 N1 116.4(3) . . ? 
O1 C7 N1 124.0(4) . . ? 
O1 C7 C8 121.1(4) . . ? 
N1 C7 C8 114.9(3) . . ? 
N2 C8 C9 107.9(3) . . ? 
N2 C8 C7 118.0(3) . . ? 
C9 C8 C7 134.0(4) . . ? 
C8 C9 C10 107.4(4) . . ? 
C8 C9 C19 129.8(4) . . ? 
C10 C9 C19 122.8(3) . . ? 
C11 C10 C9 107.3(3) . . ? 
C11 C10 C25 129.0(4) . . ? 
C9 C10 C25 123.5(4) . . ? 
N2 C11 C10 107.0(3) . . ? 
N2 C11 C12 118.5(3) . . ? 
C10 C11 C12 134.4(4) . . ? 
O2 C12 N3 124.1(4) . . ? 
O2 C12 C11 120.8(4) . . ? 
N3 C12 C11 115.1(3) . . ? 
C18 C13 C14 119.8(4) . . ? 
C18 C13 N3 123.6(4) . . ? 
C14 C13 N3 116.5(4) . . ? 
C15 C14 C13 120.9(4) . . ? 
C14 C15 C16 119.6(4) . . ? 
C15 C16 C17 119.5(4) . . ? 
C16 C17 C18 121.5(4) . . ? 
C17 C18 C13 118.7(4) . . ? 
C20 C19 C24 118.7(4) . . ? 
C20 C19 C9 120.8(3) . . ? 
C24 C19 C9 120.4(4) . . ? 
C19 C20 C21 121.1(4) . . ? 
C22 C21 C20 119.8(4) . . ? 
C23 C22 C21 119.5(4) . . ? 
C22 C23 C24 121.1(4) . . ? 
C23 C24 C19 119.8(4) . . ? 
C30 C25 C26 118.0(4) . . ? 
C30 C25 C10 122.1(4) . . ? 
C26 C25 C10 119.8(4) . . ? 
C27 C26 C25 120.9(4) . . ? 
C28 C27 C26 120.4(4) . . ? 
C27 C28 C29 119.8(4) . . ? 
C28 C29 C30 120.1(4) . . ? 
C29 C30 C25 120.8(4) . . ? 
C32 C31 C36 118.4(4) . . ? 
C33 C32 C31 121.6(4) . . ? 
C32 C33 C34 119.7(4) . . ? 
C33 C34 C35 119.8(4) . . ? 
C34 C35 C36 120.8(4) . . ? 
C35 C36 C31 119.7(4) . . ? 
C35 C36 N4 117.2(3) . . ? 
C31 C36 N4 123.0(4) . . ? 
O3 C37 N4 123.8(4) . . ? 
O3 C37 C38 120.5(4) . . ? 
N4 C37 C38 115.7(3) . . ? 
N5 C38 C39 108.0(3) . . ? 
N5 C38 C37 118.5(3) . . ? 
C39 C38 C37 133.2(4) . . ? 
C38 C39 C40 106.8(3) . . ? 
C38 C39 C49 129.8(4) . . ? 
C40 C39 C49 123.4(3) . . ? 
C41 C40 C39 107.2(3) . . ? 
C41 C40 C55 129.7(4) . . ? 
C39 C40 C55 123.1(3) . . ? 
N5 C41 C40 107.3(3) . . ? 
N5 C41 C42 118.4(3) . . ? 
C40 C41 C42 134.2(4) . . ? 
O4 C42 N6 123.4(4) . . ? 
O4 C42 C41 121.1(4) . . ? 
N6 C42 C41 115.5(3) . . ? 
C48 C43 C44 119.1(4) . . ? 
C48 C43 N6 124.6(4) . . ? 
C44 C43 N6 116.3(4) . . ? 
C45 C44 C43 120.4(4) . . ? 
C44 C45 C46 120.4(4) . . ? 
C47 C46 C45 118.5(4) . . ? 
C46 C47 C48 121.4(4) . . ? 
C43 C48 C47 120.1(4) . . ? 
C50 C49 C54 119.1(4) . . ? 
C50 C49 C39 120.7(4) . . ? 
C54 C49 C39 120.1(4) . . ? 
C51 C50 C49 121.2(4) . . ? 
C52 C51 C50 119.5(5) . . ? 
C53 C52 C51 120.1(5) . . ? 
C52 C53 C54 121.1(4) . . ? 
C49 C54 C53 119.1(5) . . ? 
C56 C55 C60 119.0(3) . . ? 
C56 C55 C40 119.6(4) . . ? 
C60 C55 C40 121.2(4) . . ? 
C57 C56 C55 120.5(4) . . ? 
C56 C57 C58 120.3(4) . . ? 
C59 C58 C57 119.9(4) . . ? 
C58 C59 C60 119.6(4) . . ? 
C55 C60 C59 120.7(4) . . ? 
C37 N4 C36 130.0(3) . . ? 
C38 N5 C41 110.7(3) . . ? 
C42 N6 C43 129.1(3) . . ? 
 
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 
N2 H2 O2  0.88 2.50 3.238(4) 142.3 2_675 
N5 H5 O4  0.88 2.40 3.127(4) 140.4 2_754 
 
_diffrn_measured_fraction_theta_max    0.935 
_diffrn_reflns_theta_full              23.26 
_diffrn_measured_fraction_theta_full   0.935 
_refine_diff_density_max    0.236 
_refine_diff_density_min   -0.299 
_refine_diff_density_rms    0.057 
