 
#  CIF produced by WinGX routine CIF_UPDATE
#  Created on 2002-02-22 at 17:37:45
#  Using CIFtbx version 2.6.2 16 Jun 1998
 
#  Dictionary name : cif_core.dic
#  Dictionary vers : 2.2
#  Request file    : c:\wingx\files\archive.dat
#  CIF files read  : ljf076 dreduc struct sortav absorb
 
 
data_ljf076
 
_audit_creation_date            2002-02-22T17:37:45-00:00
_audit_creation_method         'WinGX routine CIF_UPDATE'
_audit_conform_dict_name        cif_core.dic
_audit_conform_dict_version     2.2
_audit_conform_dict_location    ftp://ftp.iucr.org/pub/cif_core.dic
_publ_requested_category        FO
 
#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#
 
_chemical_name_systematic
;
 ?
;
_chemical_formula_moiety                'C18 H22 N3 O2, C7 H5 O2' 
_chemical_formula_sum                   'C25 H27 N3 O4'
_chemical_formula_weight                433.5
_chemical_compound_source               'synthesis as described'
 
#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#
 
_symmetry_cell_setting                  monoclinic
_symmetry_space_group_name_H-M          'P 21/a'
_symmetry_space_group_name_Hall         '-P 2yab'
_symmetry_Int_Tables_number             14
loop_
    _symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, -y-1/2, z'
 
_cell_length_a                          8.38460(10)
_cell_length_b                          14.0572(3)
_cell_length_c                          19.4458(4)
_cell_angle_alpha                       90
_cell_angle_beta                        93.9880(10)
_cell_angle_gamma                       90
_cell_volume                            2286.41(7)
_cell_formula_units_Z                   4
_cell_measurement_temperature           150(2)
_cell_measurement_reflns_used           4950
_cell_measurement_theta_min             2
_cell_measurement_theta_max             27.485
_cell_measurement_wavelength            0.71073
 
#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#
 
_exptl_crystal_description              prism
_exptl_crystal_colour                   yellow
_exptl_crystal_size_max                 0.65
_exptl_crystal_size_mid                 0.3
_exptl_crystal_size_min                 0.1
_exptl_crystal_density_diffrn           1.259
_exptl_crystal_density_method           'not measured'
_exptl_crystal_F_000                    920
_exptl_special_details
;
 ?
;
 
#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#
 
_exptl_absorpt_coefficient_mu           0.086
_exptl_absorpt_correction_type          multi-scan
_exptl_absorpt_process_details
;
 R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_absorpt_correction_T_min         0.896
_exptl_absorpt_correction_T_max         1.065
 
#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#
 
_diffrn_source                          'Enraf Nonius FR590'
_diffrn_ambient_temperature             150(2)
_diffrn_radiation_wavelength            0.71073
_diffrn_radiation_type                  MoK\a
_diffrn_radiation_monochromator         graphite
_diffrn_radiation_probe                 x-ray
_diffrn_detector                        'CCD plate'
_diffrn_orient_matrix_type              'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_ub_11             0.525438E-1
_diffrn_orient_matrix_ub_12             0.241064E-1
_diffrn_orient_matrix_ub_13             -0.412039E-1
_diffrn_orient_matrix_ub_21             -0.107392
_diffrn_orient_matrix_ub_22             0.123183E-1
_diffrn_orient_matrix_ub_23             -0.239954E-1
_diffrn_orient_matrix_ub_31             0.8549E-3
_diffrn_orient_matrix_ub_32             0.657856E-1
_diffrn_orient_matrix_ub_33             0.195919E-1
_diffrn_measurement_device              '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type         KappaCCD
_diffrn_measurement_method              'CCD rotation images, thick slices'
_diffrn_reflns_av_R_equivalents         0.0548
_diffrn_reflns_av_unetI/netI            0.0317
_diffrn_reflns_number                   5291
_diffrn_reflns_limit_h_min              -10
_diffrn_reflns_limit_h_max              10
_diffrn_reflns_limit_k_min              -18
_diffrn_reflns_limit_k_max              18
_diffrn_reflns_limit_l_min              -25
_diffrn_reflns_limit_l_max              25
_diffrn_reflns_theta_min                1.79
_diffrn_reflns_theta_max                27.86
_diffrn_reflns_theta_full               27.86
_diffrn_measured_fraction_theta_full
                                        0.971
_diffrn_measured_fraction_theta_max
                                        0.971
_reflns_number_total                    5291
_reflns_number_gt                       4102
_reflns_threshold_expression            >2sigma(I)
_diffrn_reflns_reduction_process
;
 Scaled and merged with SORTAV
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
 
#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#
 
_computing_data_collection              'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement
                                       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction
                             'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution           'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement         'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics           'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material
                                   'WinGX publication routines (Farrugia, 1999)'
 
#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#
 
_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)+(0.0592P)²+2.6809P] 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_number_reflns                5291
_refine_ls_number_parameters            331
_refine_ls_number_restraints            0
_refine_ls_R_factor_all                 0.1038
_refine_ls_R_factor_gt                  0.0797
_refine_ls_wR_factor_ref                0.1928
_refine_ls_wR_factor_gt                 0.1809
_refine_ls_goodness_of_fit_ref          1.09
_refine_ls_restrained_S_all             1.09
_refine_ls_shift/su_max                 0
_refine_ls_shift/su_mean                0
_refine_diff_density_max                0.564
_refine_diff_density_min                -0.277
_refine_diff_density_rms                0.049
 
#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#
 
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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
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 0.9975(5) 0.3295(4) 0.5227(2) 0.0378(10) Uani 0.666(7) 1 d P A 1
H1 H 1.0862 0.3019 0.5484 0.045 Uiso 0.666(7) 1 calc PR A 1
C3 C 1.1437(5) 0.2996(3) 0.4271(2) 0.0423(12) Uani 0.666(7) 1 d P A 1
H3A H 1.1251 0.2331 0.4117 0.051 Uiso 0.666(7) 1 calc PR A 1
H3B H 1.2336 0.2995 0.4629 0.051 Uiso 0.666(7) 1 calc PR A 1
C1A C 1.0293(10) 0.3775(7) 0.5105(5) 0.0323(19) Uani 0.334(7) 1 d P A 2
H1A H 1.1325 0.3695 0.5331 0.039 Uiso 0.334(7) 1 calc PR A 2
C3A C 1.1721(9) 0.3930(6) 0.4130(4) 0.035(2) Uani 0.334(7) 1 d P A 2
H3A1 H 1.2628 0.3906 0.4484 0.042 Uiso 0.334(7) 1 calc PR A 2
H3A2 H 1.1839 0.4514 0.3853 0.042 Uiso 0.334(7) 1 calc PR A 2
N2A N 1.0217(8) 0.3984(7) 0.4474(3) 0.0350(19) Uani 0.334(7) 1 d P A 2
C4A C 1.1794(11) 0.3077(8) 0.3668(5) 0.035(2) Uani 0.334(7) 1 d P A 2
H4A1 H 1.2906 0.2952 0.3552 0.042 Uiso 0.334(7) 1 calc PR A 2
H4A2 H 1.1377 0.2504 0.3892 0.042 Uiso 0.334(7) 1 calc PR A 2
C4 C 1.1882(6) 0.3582(5) 0.3673(2) 0.0377(11) Uani 0.666(7) 1 d P A 1
H4A H 1.3005 0.3453 0.3577 0.045 Uiso 0.666(7) 1 calc PR A 1
H4B H 1.1783 0.4266 0.3783 0.045 Uiso 0.666(7) 1 calc PR A 1
C6 C 1.1334(3) 0.3886(2) 0.24534(13) 0.0414(6) Uani 1 1 d . A .
H6A H 1.244 0.3691 0.2372 0.05 Uiso 1 1 calc R . .
H6B H 1.1349 0.4571 0.2572 0.05 Uiso 1 1 calc R . .
C7 C 1.0265(3) 0.37321(19) 0.17988(13) 0.0363(6) Uani 1 1 d . . .
H7A H 1.0202 0.3046 0.1684 0.044 Uiso 1 1 calc R . .
H7B H 0.9172 0.3968 0.1862 0.044 Uiso 1 1 calc R . .
C9 C 1.0374(3) 0.50505(19) 0.10692(13) 0.0371(6) Uani 1 1 d . . .
H9 H 0.944 0.5265 0.1272 0.045 Uiso 1 1 calc R . .
C012 C 0.7277(4) 0.4007(3) 0.52643(15) 0.0575(9) Uani 1 1 d . A .
C20 C 0.6489(3) 0.3976(2) 0.27345(14) 0.0434(7) Uani 1 1 d . . .
C101 C 0.8689(4) 0.3625(3) 0.55809(15) 0.0579(9) Uani 1 1 d . . .
C103 C 0.5979(4) 0.4136(3) 0.56640(18) 0.0653(9) Uani 1 1 d . . .
H103 H 0.4994 0.4368 0.5458 0.078 Uiso 1 1 calc R A .
C104 C 0.6122(5) 0.3929(3) 0.63618(18) 0.0646(10) Uani 1 1 d . A .
H104 H 0.5231 0.4028 0.6629 0.078 Uiso 1 1 calc R . .
C105 C 0.7510(5) 0.3586(2) 0.66734(18) 0.0655(10) Uani 1 1 d . . .
H105 H 0.7595 0.3457 0.7154 0.079 Uiso 1 1 calc R A .
C106 C 0.8774(5) 0.3432(2) 0.62834(17) 0.0618(9) Uani 1 1 d . A .
H106 H 0.974 0.3185 0.6498 0.074 Uiso 1 1 calc R . .
C111 C 1.1085(3) 0.56524(19) 0.05558(13) 0.0358(5) Uani 1 1 d . . .
C112 C 1.2387(3) 0.53359(18) 0.02059(14) 0.0359(6) Uani 1 1 d . . .
C113 C 1.3044(3) 0.5919(2) -0.02819(15) 0.0430(6) Uani 1 1 d . . .
H113 H 1.3908 0.5698 -0.053 0.052 Uiso 1 1 calc R . .
C114 C 1.2422(3) 0.6826(2) -0.04021(15) 0.0435(6) Uani 1 1 d . . .
H114 H 1.2873 0.723 -0.0729 0.052 Uiso 1 1 calc R . .
C115 C 1.1149(3) 0.7142(2) -0.00475(16) 0.0447(7) Uani 1 1 d . . .
H115 H 1.0744 0.7768 -0.0123 0.054 Uiso 1 1 calc R . .
C116 C 1.0472(3) 0.6554(2) 0.04119(15) 0.0430(6) Uani 1 1 d . . .
H116 H 0.9566 0.6767 0.0636 0.052 Uiso 1 1 calc R . .
C201 C 0.6539(3) 0.4951(2) 0.24088(14) 0.0431(7) Uani 1 1 d . . .
C202 C 0.7753(3) 0.5591(2) 0.26113(15) 0.0469(7) Uani 1 1 d . . .
H202 H 0.853 0.542 0.2969 0.056 Uiso 1 1 calc R . .
C203 C 0.7838(4) 0.6468(2) 0.22991(17) 0.0549(8) Uani 1 1 d . . .
H203 H 0.8675 0.6895 0.2442 0.066 Uiso 1 1 calc R . .
C204 C 0.6712(4) 0.6732(2) 0.17789(18) 0.0614(9) Uani 1 1 d . . .
H204 H 0.6774 0.7335 0.1562 0.074 Uiso 1 1 calc R . .
C205 C 0.5489(4) 0.6100(3) 0.15783(18) 0.0653(9) Uani 1 1 d . . .
H205 H 0.4704 0.6276 0.1225 0.078 Uiso 1 1 calc R . .
C206 C 0.5409(4) 0.5221(2) 0.18893(16) 0.0518(8) Uani 1 1 d . . .
H206 H 0.457 0.4796 0.1746 0.062 Uiso 1 1 calc R . .
N2 N 1.0006(4) 0.3352(4) 0.45705(17) 0.0382(10) Uani 0.666(7) 1 d P A 1
N5 N 1.0766(2) 0.33321(19) 0.30378(11) 0.0450(6) Uani 1 1 d . . .
H5A H 1.0808 0.2691 0.2947 0.054 Uiso 1 1 calc R A 1
H5B H 0.9727 0.3492 0.3111 0.054 Uiso 1 1 calc R A 1
N8 N 1.0967(2) 0.42564(16) 0.12485(11) 0.0379(5) Uani 1 1 d . . .
O1 O 0.7100(3) 0.4238(3) 0.45917(12) 0.0827(10) Uani 1 1 d . . .
O2 O 1.3031(2) 0.44629(14) 0.03258(11) 0.0453(5) Uani 1 1 d . . .
H2 H 1.2561 0.4193 0.064 0.068 Uiso 1 1 calc R . .
O21 O 0.7639(2) 0.37316(16) 0.31430(10) 0.0494(5) Uani 1 1 d . . .
O22 O 0.5295(2) 0.34590(17) 0.25742(12) 0.0571(6) Uani 1 1 d . . .
H2A H 0.789(5) 0.407(3) 0.441(2) 0.084(13) Uiso 1 1 d . . .
 
 
 
#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#
 
_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 N2 1.281(5) . ?
C1 C101 1.398(5) . ?
C1 H1 0.95 . ?
C3 N2 1.458(5) . ?
C3 C4 1.492(7) . ?
C3 H3A 0.99 . ?
C3 H3B 0.99 . ?
C1A N2A 1.258(11) . ?
C1A C101 1.698(10) . ?
C1A H1A 0.95 . ?
C3A N2A 1.470(10) . ?
C3A C4A 1.503(13) . ?
C3A H3A1 0.99 . ?
C3A H3A2 0.99 . ?
C4A N5 1.492(10) . ?
C4A H4A1 0.99 . ?
C4A H4A2 0.99 . ?
C4 N5 1.538(5) . ?
C4 H4A 0.99 . ?
C4 H4B 0.99 . ?
C6 N5 1.483(3) . ?
C6 C7 1.520(3) . ?
C6 H6A 0.99 . ?
C6 H6B 0.99 . ?
C7 N8 1.457(3) . ?
C7 H7A 0.99 . ?
C7 H7B 0.99 . ?
C9 N8 1.261(3) . ?
C9 C111 1.467(4) . ?
C9 H9 0.95 . ?
C012 O1 1.346(4) . ?
C012 C103 1.393(4) . ?
C012 C101 1.403(4) . ?
C20 O21 1.254(3) . ?
C20 O22 1.259(3) . ?
C20 C201 1.511(4) . ?
C101 C106 1.390(5) . ?
C103 C104 1.385(5) . ?
C103 H103 0.95 . ?
C104 C105 1.362(5) . ?
C104 H104 0.95 . ?
C105 C106 1.363(5) . ?
C105 H105 0.95 . ?
C106 H106 0.95 . ?
C111 C116 1.389(4) . ?
C111 C112 1.399(4) . ?
C112 O2 1.354(3) . ?
C112 C113 1.395(4) . ?
C113 C114 1.392(4) . ?
C113 H113 0.95 . ?
C114 C115 1.384(4) . ?
C114 H114 0.95 . ?
C115 C116 1.369(4) . ?
C115 H115 0.95 . ?
C116 H116 0.95 . ?
C201 C206 1.389(4) . ?
C201 C202 1.394(4) . ?
C202 C203 1.379(5) . ?
C202 H202 0.95 . ?
C203 C204 1.385(5) . ?
C203 H203 0.95 . ?
C204 C205 1.392(5) . ?
C204 H204 0.95 . ?
C205 C206 1.379(5) . ?
C205 H205 0.95 . ?
C206 H206 0.95 . ?
N5 H5A 0.92 . ?
N5 H5B 0.92 . ?
O1 H2A 0.80(4) . ?
O2 H2 0.84 . ?
 
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 C1 C101 122.7(4) . . ?
N2 C1 H1 118.6 . . ?
C101 C1 H1 118.6 . . ?
N2 C3 C4 112.3(4) . . ?
N2 C3 H3A 109.1 . . ?
C4 C3 H3A 109.1 . . ?
N2 C3 H3B 109.1 . . ?
C4 C3 H3B 109.1 . . ?
H3A C3 H3B 107.9 . . ?
N2A C1A C101 124.9(6) . . ?
N2A C1A H1A 117.5 . . ?
C101 C1A H1A 117.5 . . ?
N2A C3A C4A 112.7(7) . . ?
N2A C3A H3A1 109.1 . . ?
C4A C3A H3A1 109.1 . . ?
N2A C3A H3A2 109.1 . . ?
C4A C3A H3A2 109.1 . . ?
H3A1 C3A H3A2 107.8 . . ?
C1A N2A C3A 116.5(7) . . ?
N5 C4A C3A 104.7(7) . . ?
N5 C4A H4A1 110.8 . . ?
C3A C4A H4A1 110.8 . . ?
N5 C4A H4A2 110.8 . . ?
C3A C4A H4A2 110.8 . . ?
H4A1 C4A H4A2 108.9 . . ?
C3 C4 N5 109.2(4) . . ?
C3 C4 H4A 109.8 . . ?
N5 C4 H4A 109.8 . . ?
C3 C4 H4B 109.8 . . ?
N5 C4 H4B 109.8 . . ?
H4A C4 H4B 108.3 . . ?
N5 C6 C7 111.4(2) . . ?
N5 C6 H6A 109.3 . . ?
C7 C6 H6A 109.3 . . ?
N5 C6 H6B 109.3 . . ?
C7 C6 H6B 109.3 . . ?
H6A C6 H6B 108 . . ?
N8 C7 C6 107.4(2) . . ?
N8 C7 H7A 110.2 . . ?
C6 C7 H7A 110.2 . . ?
N8 C7 H7B 110.2 . . ?
C6 C7 H7B 110.2 . . ?
H7A C7 H7B 108.5 . . ?
N8 C9 C111 121.9(2) . . ?
N8 C9 H9 119.1 . . ?
C111 C9 H9 119.1 . . ?
O1 C012 C103 118.2(3) . . ?
O1 C012 C101 123.5(3) . . ?
C103 C012 C101 118.3(3) . . ?
O21 C20 O22 124.2(3) . . ?
O21 C20 C201 118.1(2) . . ?
O22 C20 C201 117.7(3) . . ?
C106 C101 C1 115.5(3) . . ?
C106 C101 C012 119.4(3) . . ?
C1 C101 C012 124.5(3) . . ?
C106 C101 C1A 124.9(4) . . ?
C1 C101 C1A 26.5(3) . . ?
C012 C101 C1A 112.9(4) . . ?
C104 C103 C012 120.1(3) . . ?
C104 C103 H103 120 . . ?
C012 C103 H103 120 . . ?
C105 C104 C103 121.6(3) . . ?
C105 C104 H104 119.2 . . ?
C103 C104 H104 119.2 . . ?
C104 C105 C106 118.8(3) . . ?
C104 C105 H105 120.6 . . ?
C106 C105 H105 120.6 . . ?
C105 C106 C101 121.8(3) . . ?
C105 C106 H106 119.1 . . ?
C101 C106 H106 119.1 . . ?
C116 C111 C112 118.9(2) . . ?
C116 C111 C9 120.1(2) . . ?
C112 C111 C9 121.0(2) . . ?
O2 C112 C113 118.6(2) . . ?
O2 C112 C111 121.3(2) . . ?
C113 C112 C111 120.1(2) . . ?
C114 C113 C112 119.4(2) . . ?
C114 C113 H113 120.3 . . ?
C112 C113 H113 120.3 . . ?
C115 C114 C113 120.2(3) . . ?
C115 C114 H114 119.9 . . ?
C113 C114 H114 119.9 . . ?
C116 C115 C114 120.0(3) . . ?
C116 C115 H115 120 . . ?
C114 C115 H115 120 . . ?
C115 C116 C111 121.2(3) . . ?
C115 C116 H116 119.4 . . ?
C111 C116 H116 119.4 . . ?
C206 C201 C202 118.5(3) . . ?
C206 C201 C20 121.0(3) . . ?
C202 C201 C20 120.5(3) . . ?
C203 C202 C201 120.8(3) . . ?
C203 C202 H202 119.6 . . ?
C201 C202 H202 119.6 . . ?
C202 C203 C204 120.5(3) . . ?
C202 C203 H203 119.8 . . ?
C204 C203 H203 119.8 . . ?
C203 C204 C205 119.1(3) . . ?
C203 C204 H204 120.5 . . ?
C205 C204 H204 120.5 . . ?
C206 C205 C204 120.4(3) . . ?
C206 C205 H205 119.8 . . ?
C204 C205 H205 119.8 . . ?
C205 C206 C201 120.8(3) . . ?
C205 C206 H206 119.6 . . ?
C201 C206 H206 119.6 . . ?
C1 N2 C3 116.8(4) . . ?
C6 N5 C4A 123.9(4) . . ?
C6 N5 C4 106.6(3) . . ?
C4A N5 C4 27.2(3) . . ?
C6 N5 H5A 110.4 . . ?
C4A N5 H5A 83.9 . . ?
C4 N5 H5A 110.4 . . ?
C6 N5 H5B 110.4 . . ?
C4A N5 H5B 115.5 . . ?
C4 N5 H5B 110.4 . . ?
H5A N5 H5B 108.6 . . ?
C9 N8 C7 118.7(2) . . ?
C012 O1 H2A 108(3) . . ?
C112 O2 H2 109.5 . . ?
 
