  
data_dc 
  
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          'C19 H20 N6 O' 
_chemical_formula_sum 
 'C19 H20 N6 O' 
_chemical_formula_weight          348.41 
  
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                    6.6443(9) 
_cell_length_b                    9.7386(14) 
_cell_length_c                    13.869(2) 
_cell_angle_alpha                 96.807(12) 
_cell_angle_beta                  101.217(12) 
_cell_angle_gamma                 99.915(12) 
_cell_volume                      856.3(2) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     295(2) 
_cell_measurement_reflns_used     2428 
_cell_measurement_theta_min       3.03 
_cell_measurement_theta_max       28.28 
  
_exptl_crystal_description        prism 
_exptl_crystal_colour             colorless 
_exptl_crystal_size_max           0.25 
_exptl_crystal_size_mid           0.20 
_exptl_crystal_size_min           0.15 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.351 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              368 
_exptl_absorpt_coefficient_mu     0.089 
_exptl_absorpt_correction_type    none 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
_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   'Xcalibur S' 
_diffrn_measurement_method        'omega scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          0
_diffrn_standards_interval_count  0 
_diffrn_standards_interval_time   0 
_diffrn_standards_decay_%         0 
_diffrn_reflns_number             4922 
_diffrn_reflns_av_R_equivalents   0.0140 
_diffrn_reflns_av_sigmaI/netI     0.0308 
_diffrn_reflns_limit_h_min        -8 
_diffrn_reflns_limit_h_max        8 
_diffrn_reflns_limit_k_min        -10 
_diffrn_reflns_limit_k_max        12 
_diffrn_reflns_limit_l_min        -18 
_diffrn_reflns_limit_l_max        16 
_diffrn_reflns_theta_min          3.03 
_diffrn_reflns_theta_max          28.28 
_reflns_number_total              4069 
_reflns_number_gt                 2428 
_reflns_threshold_expression      >2sigma(I) 
  
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.29.9 (release 23-03-2006 CrysAlis171 .NET)
(compiled Mar 23 2006,23:39:28)
;
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.9 (release 23-03-2006 CrysAlis171 .NET)
(compiled Mar 23 2006,23:39:28)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.9 (release 23-03-2006 CrysAlis171 .NET)
(compiled Mar 23 2006,23:39:28)
;
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'Bruker SHELXTL' 
_computing_publication_material   'Bruker SHELXTL' 
  
_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)+(0.0550P)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          4069 
_refine_ls_number_parameters      310 
_refine_ls_number_restraints      52 
_refine_ls_R_factor_all           0.0703 
_refine_ls_R_factor_gt            0.0373 
_refine_ls_wR_factor_ref          0.1027 
_refine_ls_wR_factor_gt           0.0960 
_refine_ls_goodness_of_fit_ref    1.023 
_refine_ls_restrained_S_all       1.025 
_refine_ls_shift/su_max           0.001 
_refine_ls_shift/su_mean          0.000 
  
loop_ 
 _atom_site_label 
 _atom_site_type_symbol 
 _atom_site_fract_x 
 _atom_site_fract_y 
 _atom_site_fract_z 
 _atom_site_U_iso_or_equiv 
 _atom_site_adp_type 
 _atom_site_occupancy 
 _atom_site_symmetry_multiplicity 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
N1 N 0.23094(15) 0.67924(10) 0.97593(7) 0.0424(2) Uani 1 1 d . . . 
O1 O 0.24935(15) 0.28380(9) 0.91269(7) 0.0613(3) Uani 1 1 d . . . 
N2 N 0.23727(17) 0.81318(11) 1.01136(7) 0.0505(3) Uani 1 1 d . . . 
N3 N 0.27397(14) 0.81096(10) 1.10652(7) 0.0436(3) Uani 1 1 d . A . 
N4 N 0.29034(15) 0.68705(10) 1.13563(8) 0.0448(3) Uani 1 1 d . . . 
C5 C 0.26340(16) 0.60035(12) 1.04980(9) 0.0395(3) Uani 1 1 d . . . 
N6 N 0.26591(14) 0.46494(10) 1.03467(7) 0.0453(3) Uani 1 1 d . . . 
C7 C 0.23866(17) 0.40639(13) 0.93778(10) 0.0433(3) Uani 1 1 d . . . 
C8 C 0.18879(17) 0.49683(12) 0.85855(9) 0.0421(3) Uani 1 1 d . . . 
N9 N 0.18598(15) 0.62968(10) 0.87736(7) 0.0466(3) Uani 1 1 d . . . 
C10 C 0.30483(17) 0.94213(12) 1.17990(8) 0.0416(3) Uani 1 1 d . . . 
C11 C 0.1508(3) 1.0314(2) 1.13858(14) 0.0636(5) Uani 0.80 1 d P A 1 
H11A H 0.0081 0.9791 1.1277 0.076 Uiso 0.80 1 calc PR A 1 
H11B H 0.1757 1.0564 1.0756 0.076 Uiso 0.80 1 calc PR A 1 
C12 C 0.2651(3) 0.90021(18) 1.27641(13) 0.0633(5) Uani 0.80 1 d P A 1 
H12A H 0.3589 0.8394 1.3001 0.076 Uiso 0.80 1 calc PR A 1 
H12B H 0.1222 0.8488 1.2667 0.076 Uiso 0.80 1 calc PR A 1 
C13 C 0.5268(2) 1.02013(17) 1.19224(14) 0.0567(4) Uani 0.80 1 d P A 1 
H13A H 0.5510 1.0436 1.1289 0.068 Uiso 0.80 1 calc PR A 1 
H13B H 0.6241 0.9617 1.2163 0.068 Uiso 0.80 1 calc PR A 1 
C14 C 0.1844(5) 1.1646(3) 1.2150(2) 0.0703(7) Uani 0.80 1 d P A 1 
H14A H 0.0871 1.2245 1.1912 0.084 Uiso 0.80 1 calc PR A 1 
C15 C 0.5599(4) 1.1555(3) 1.2676(2) 0.0603(6) Uani 0.80 1 d P A 1 
H15A H 0.7033 1.2086 1.2765 0.072 Uiso 0.80 1 calc PR A 1 
C16 C 0.3019(6) 1.0348(3) 1.3532(2) 0.0665(7) Uani 0.80 1 d P A 1 
H16A H 0.2787 1.0101 1.4172 0.080 Uiso 0.80 1 calc PR A 1 
C17 C 0.1499(4) 1.1239(4) 1.3134(3) 0.0782(10) Uani 0.80 1 d P A 1 
H17A H 0.1675 1.2086 1.3612 0.094 Uiso 0.80 1 calc PR A 1 
H17B H 0.0077 1.0716 1.3045 0.094 Uiso 0.80 1 calc PR A 1 
C18 C 0.4086(5) 1.2432(3) 1.2287(3) 0.0634(8) Uani 0.80 1 d P A 1 
H18A H 0.4324 1.2674 1.1655 0.076 Uiso 0.80 1 calc PR A 1 
H18B H 0.4313 1.3302 1.2749 0.076 Uiso 0.80 1 calc PR A 1 
C19 C 0.5256(5) 1.1144(3) 1.36519(17) 0.0698(7) Uani 0.80 1 d P A 1 
H19A H 0.5522 1.1985 1.4146 0.084 Uiso 0.80 1 calc PR A 1 
H19B H 0.6227 1.0554 1.3882 0.084 Uiso 0.80 1 calc PR A 1 
C20 C 0.12932(19) 0.43491(12) 0.75217(9) 0.0455(3) Uani 1 1 d . . . 
C21 C 0.2471(2) 0.35174(15) 0.70957(11) 0.0632(4) Uani 1 1 d . . . 
H21A H 0.3675 0.3332 0.7482 0.076 Uiso 1 1 calc R . . 
C22 C 0.1869(3) 0.29615(17) 0.60997(12) 0.0768(5) Uani 1 1 d . . . 
H22A H 0.2672 0.2406 0.5814 0.092 Uiso 1 1 calc R . . 
C23 C 0.0101(3) 0.32208(17) 0.55296(12) 0.0769(5) Uani 1 1 d . . . 
H23A H -0.0301 0.2839 0.4858 0.092 Uiso 1 1 calc R . . 
C24 C -0.1082(3) 0.40403(16) 0.59420(11) 0.0716(4) Uani 1 1 d . . . 
H24A H -0.2292 0.4212 0.5552 0.086 Uiso 1 1 calc R . . 
C25 C -0.0486(2) 0.46126(14) 0.69355(10) 0.0576(4) Uani 1 1 d . . . 
H25A H -0.1286 0.5179 0.7213 0.069 Uiso 1 1 calc R . . 
C11A C 0.5198(9) 0.9552(6) 1.2585(5) 0.0463(14) Uani 0.20 1 d PDU A 2 
H11C H 0.5144 0.8741 1.2931 0.056 Uiso 0.20 1 calc PR A 2 
H11D H 0.6353 0.9592 1.2249 0.056 Uiso 0.20 1 calc PR A 2 
C12A C 0.3238(14) 1.0765(7) 1.1355(5) 0.0650(19) Uani 0.20 1 d PDU A 2 
H12C H 0.2085 1.0678 1.0788 0.078 Uiso 0.20 1 calc PR A 2 
H12D H 0.4536 1.0936 1.1128 0.078 Uiso 0.20 1 calc PR A 2 
C13A C 0.1318(10) 0.9285(7) 1.2372(5) 0.0481(15) Uani 0.20 1 d PU A 2 
H13C H -0.0014 0.9245 1.1923 0.058 Uiso 0.20 1 calc PR A 2 
H13D H 0.1240 0.8415 1.2651 0.058 Uiso 0.20 1 calc PR A 2 
C14A C 0.171(2) 1.0508(10) 1.3192(9) 0.056(3) Uani 0.20 1 d PU A 2 
H14B H 0.0611 1.0378 1.3570 0.067 Uiso 0.20 1 calc PR A 2 
C15A C 0.320(3) 1.2031(12) 1.2164(9) 0.066(4) Uani 0.20 1 d PDU A 2 
H15B H 0.3118 1.2878 1.1853 0.080 Uiso 0.20 1 calc PR A 2 
C16A C 0.550(2) 1.0871(12) 1.3306(9) 0.0698(7) Uani 0.20 1 d PD A 2 
H16B H 0.6864 1.0982 1.3761 0.084 Uiso 0.20 1 calc PR A 2 
C17A C 0.3878(18) 1.0731(11) 1.3911(7) 0.057(2) Uani 0.20 1 d PDU A 2 
H17C H 0.4097 1.1578 1.4395 0.069 Uiso 0.20 1 calc PR A 2 
H17D H 0.3957 0.9934 1.4265 0.069 Uiso 0.20 1 calc PR A 2 
C18A C 0.546(2) 1.2223(10) 1.2881(9) 0.072(3) Uani 0.20 1 d PDU A 2 
H18C H 0.6547 1.2393 1.2510 0.087 Uiso 0.20 1 calc PR A 2 
H18D H 0.5677 1.3015 1.3410 0.087 Uiso 0.20 1 calc PR A 2 
C19A C 0.165(2) 1.1830(14) 1.2723(11) 0.079(4) Uani 0.20 1 d PU A 2 
H19C H 0.0286 1.1751 1.2294 0.095 Uiso 0.20 1 calc PR A 2 
H19D H 0.1880 1.2639 1.3240 0.095 Uiso 0.20 1 calc PR A 2 
  
  
_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 N2 1.3288(13) . ? 
N1 N9 1.3514(14) . ? 
N1 C5 1.3580(14) . ? 
O1 C7 1.2214(14) . ? 
N2 N3 1.2982(13) . ? 
N3 N4 1.3321(13) . ? 
N3 C10 1.4933(15) . ? 
N4 C5 1.3375(15) . ? 
C5 N6 1.3140(15) . ? 
N6 C7 1.3608(16) . ? 
C7 C8 1.5104(16) . ? 
C8 N9 1.2933(14) . ? 
C8 C20 1.4754(17) . ? 
C10 C12 1.503(2) . ? 
C10 C13 1.5057(19) . ? 
C10 C12A 1.507(6) . ? 
C10 C13A 1.516(6) . ? 
C10 C11 1.5260(19) . ? 
C10 C11A 1.595(6) . ? 
C11 C14 1.528(3) . ? 
C11 H11A 0.9700 . ? 
C11 H11B 0.9700 . ? 
C12 C16 1.539(3) . ? 
C12 H12A 0.9700 . ? 
C12 H12B 0.9700 . ? 
C13 C15 1.537(3) . ? 
C13 H13A 0.9700 . ? 
C13 H13B 0.9700 . ? 
C14 C17 1.514(5) . ? 
C14 C18 1.518(4) . ? 
C14 H14A 0.9800 . ? 
C15 C18 1.492(4) . ? 
C15 C19 1.504(4) . ? 
C15 H15A 0.9800 . ? 
C16 C17 1.509(4) . ? 
C16 C19 1.522(4) . ? 
C16 H16A 0.9800 . ? 
C17 H17A 0.9700 . ? 
C17 H17B 0.9700 . ? 
C18 H18A 0.9700 . ? 
C18 H18B 0.9700 . ? 
C19 H19A 0.9700 . ? 
C19 H19B 0.9700 . ? 
C20 C21 1.3793(18) . ? 
C20 C25 1.3802(18) . ? 
C21 C22 1.376(2) . ? 
C21 H21A 0.9300 . ? 
C22 C23 1.363(2) . ? 
C22 H22A 0.9300 . ? 
C23 C24 1.366(2) . ? 
C23 H23A 0.9300 . ? 
C24 C25 1.3768(19) . ? 
C24 H24A 0.9300 . ? 
C25 H25A 0.9300 . ? 
C11A C16A 1.489(10) . ? 
C11A H11C 0.9700 . ? 
C11A H11D 0.9700 . ? 
C12A C15A 1.572(12) . ? 
C12A H12C 0.9700 . ? 
C12A H12D 0.9700 . ? 
C13A C14A 1.495(12) . ? 
C13A H13C 0.9700 . ? 
C13A H13D 0.9700 . ? 
C14A C19A 1.512(15) . ? 
C14A C17A 1.547(14) . ? 
C14A H14B 0.9800 . ? 
C15A C19A 1.406(18) . ? 
C15A C18A 1.596(18) . ? 
C15A H15B 0.9800 . ? 
C16A C17A 1.487(14) . ? 
C16A C18A 1.507(14) . ? 
C16A H16B 0.9800 . ? 
C17A H17C 0.9700 . ? 
C17A H17D 0.9700 . ? 
C18A H18C 0.9700 . ? 
C18A H18D 0.9700 . ? 
C19A H19C 0.9700 . ? 
C19A H19D 0.9700 . ? 
  
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 
N2 N1 N9 122.47(9) . . ? 
N2 N1 C5 111.98(10) . . ? 
N9 N1 C5 125.47(10) . . ? 
N3 N2 N1 101.33(9) . . ? 
N2 N3 N4 116.79(10) . . ? 
N2 N3 C10 121.56(9) . . ? 
N4 N3 C10 121.61(9) . . ? 
N3 N4 C5 103.20(9) . . ? 
N6 C5 N4 129.24(10) . . ? 
N6 C5 N1 124.06(11) . . ? 
N4 C5 N1 106.70(10) . . ? 
C5 N6 C7 115.31(10) . . ? 
O1 C7 N6 122.70(11) . . ? 
O1 C7 C8 119.13(12) . . ? 
N6 C7 C8 118.16(11) . . ? 
N9 C8 C20 115.19(10) . . ? 
N9 C8 C7 123.91(11) . . ? 
C20 C8 C7 120.85(11) . . ? 
C8 N9 N1 112.75(9) . . ? 
N3 C10 C12 108.31(10) . . ? 
N3 C10 C13 107.58(10) . . ? 
C12 C10 C13 111.25(13) . . ? 
N3 C10 C12A 114.5(3) . . ? 
C12 C10 C12A 135.8(3) . . ? 
C13 C10 C12A 65.9(4) . . ? 
N3 C10 C13A 109.4(3) . . ? 
C12 C10 C13A 40.4(3) . . ? 
C13 C10 C13A 139.5(3) . . ? 
C12A C10 C13A 111.4(4) . . ? 
N3 C10 C11 108.41(11) . . ? 
C12 C10 C11 110.76(14) . . ? 
C13 C10 C11 110.41(13) . . ? 
C12A C10 C11 45.3(3) . . ? 
C13A C10 C11 72.6(3) . . ? 
N3 C10 C11A 108.1(2) . . ? 
C12 C10 C11A 69.2(3) . . ? 
C13 C10 C11A 44.6(2) . . ? 
C12A C10 C11A 106.1(4) . . ? 
C13A C10 C11A 107.0(4) . . ? 
C11 C10 C11A 141.1(2) . . ? 
C10 C11 C14 107.51(15) . . ? 
C10 C11 H11A 110.2 . . ? 
C14 C11 H11A 110.2 . . ? 
C10 C11 H11B 110.2 . . ? 
C14 C11 H11B 110.2 . . ? 
H11A C11 H11B 108.5 . . ? 
C10 C12 C16 108.61(15) . . ? 
C10 C12 H12A 110.0 . . ? 
C16 C12 H12A 110.0 . . ? 
C10 C12 H12B 110.0 . . ? 
C16 C12 H12B 110.0 . . ? 
H12A C12 H12B 108.3 . . ? 
C10 C13 C15 107.93(14) . . ? 
C10 C13 H13A 110.1 . . ? 
C15 C13 H13A 110.1 . . ? 
C10 C13 H13B 110.1 . . ? 
C15 C13 H13B 110.1 . . ? 
H13A C13 H13B 108.4 . . ? 
C17 C14 C18 109.2(3) . . ? 
C17 C14 C11 109.6(2) . . ? 
C18 C14 C11 108.2(3) . . ? 
C17 C14 H14A 109.9 . . ? 
C18 C14 H14A 109.9 . . ? 
C11 C14 H14A 109.9 . . ? 
C18 C15 C19 110.9(2) . . ? 
C18 C15 C13 108.9(2) . . ? 
C19 C15 C13 108.4(2) . . ? 
C18 C15 H15A 109.5 . . ? 
C19 C15 H15A 109.5 . . ? 
C13 C15 H15A 109.5 . . ? 
C17 C16 C19 109.9(2) . . ? 
C17 C16 C12 107.7(3) . . ? 
C19 C16 C12 108.7(2) . . ? 
C17 C16 H16A 110.2 . . ? 
C19 C16 H16A 110.2 . . ? 
C12 C16 H16A 110.2 . . ? 
C16 C17 C14 111.1(2) . . ? 
C16 C17 H17A 109.4 . . ? 
C14 C17 H17A 109.4 . . ? 
C16 C17 H17B 109.4 . . ? 
C14 C17 H17B 109.4 . . ? 
H17A C17 H17B 108.0 . . ? 
C15 C18 C14 111.0(2) . . ? 
C15 C18 H18A 109.4 . . ? 
C14 C18 H18A 109.4 . . ? 
C15 C18 H18B 109.4 . . ? 
C14 C18 H18B 109.4 . . ? 
H18A C18 H18B 108.0 . . ? 
C15 C19 C16 110.3(2) . . ? 
C15 C19 H19A 109.6 . . ? 
C16 C19 H19A 109.6 . . ? 
C15 C19 H19B 109.6 . . ? 
C16 C19 H19B 109.6 . . ? 
H19A C19 H19B 108.1 . . ? 
C21 C20 C25 119.06(12) . . ? 
C21 C20 C8 121.80(12) . . ? 
C25 C20 C8 119.14(12) . . ? 
C22 C21 C20 120.10(14) . . ? 
C22 C21 H21A 120.0 . . ? 
C20 C21 H21A 120.0 . . ? 
C23 C22 C21 120.34(15) . . ? 
C23 C22 H22A 119.8 . . ? 
C21 C22 H22A 119.8 . . ? 
C22 C23 C24 120.18(14) . . ? 
C22 C23 H23A 119.9 . . ? 
C24 C23 H23A 119.9 . . ? 
C23 C24 C25 120.03(15) . . ? 
C23 C24 H24A 120.0 . . ? 
C25 C24 H24A 120.0 . . ? 
C24 C25 C20 120.28(14) . . ? 
C24 C25 H25A 119.9 . . ? 
C20 C25 H25A 119.9 . . ? 
C16A C11A C10 107.6(7) . . ? 
C16A C11A H11C 110.2 . . ? 
C10 C11A H11C 110.2 . . ? 
C16A C11A H11D 110.2 . . ? 
C10 C11A H11D 110.2 . . ? 
H11C C11A H11D 108.5 . . ? 
C10 C12A C15A 109.3(6) . . ? 
C10 C12A H12C 109.8 . . ? 
C15A C12A H12C 109.8 . . ? 
C10 C12A H12D 109.8 . . ? 
C15A C12A H12D 109.8 . . ? 
H12C C12A H12D 108.3 . . ? 
C14A C13A C10 110.8(6) . . ? 
C14A C13A H13C 109.5 . . ? 
C10 C13A H13C 109.5 . . ? 
C14A C13A H13D 109.5 . . ? 
C10 C13A H13D 109.5 . . ? 
H13C C13A H13D 108.1 . . ? 
C13A C14A C19A 107.8(10) . . ? 
C13A C14A C17A 113.6(9) . . ? 
C19A C14A C17A 107.1(10) . . ? 
C13A C14A H14B 109.4 . . ? 
C19A C14A H14B 109.4 . . ? 
C17A C14A H14B 109.4 . . ? 
C19A C15A C12A 117.2(12) . . ? 
C19A C15A C18A 109.4(10) . . ? 
C12A C15A C18A 101.5(9) . . ? 
C19A C15A H15B 109.4 . . ? 
C12A C15A H15B 109.4 . . ? 
C18A C15A H15B 109.4 . . ? 
C17A C16A C11A 110.0(9) . . ? 
C17A C16A C18A 107.1(10) . . ? 
C11A C16A C18A 117.0(10) . . ? 
C17A C16A H16B 107.4 . . ? 
C11A C16A H16B 107.4 . . ? 
C18A C16A H16B 107.4 . . ? 
C16A C17A C14A 107.7(9) . . ? 
C16A C17A H17C 110.2 . . ? 
C14A C17A H17C 110.2 . . ? 
C16A C17A H17D 110.2 . . ? 
C14A C17A H17D 110.2 . . ? 
H17C C17A H17D 108.5 . . ? 
C16A C18A C15A 106.5(9) . . ? 
C16A C18A H18C 110.4 . . ? 
C15A C18A H18C 110.4 . . ? 
C16A C18A H18D 110.4 . . ? 
C15A C18A H18D 110.4 . . ? 
H18C C18A H18D 108.6 . . ? 
C15A C19A C14A 110.5(11) . . ? 
C15A C19A H19C 109.5 . . ? 
C14A C19A H19C 109.5 . . ? 
C15A C19A H19D 109.5 . . ? 
C14A C19A H19D 109.5 . . ? 
H19C C19A H19D 108.1 . . ? 
  
_diffrn_measured_fraction_theta_max    0.960 
_diffrn_reflns_theta_full              28.28 
_diffrn_measured_fraction_theta_full   0.960 
_refine_diff_density_max    0.132 
_refine_diff_density_min   -0.129 
_refine_diff_density_rms    0.027 
  
