 
#  CIF produced by WinGX routine CIF_UPDATE
#  Created on 2000-11-27 at 13:51:39
#  Using CIFtbx version 2.6.2 16 Jun 1998
 
#  Dictionary name : cif_core.dic
#  Dictionary vers : 2.1
#  Request file    : c:\wingx\files\archive.dat
#  CIF files read  : ljf031 dreduc struct sortav
 
 
data_ljf031
 
_audit_creation_date            2000-11-27T13:51:39-00:00
_audit_creation_method         'WinGX routine CIF_UPDATE'
_audit_conform_dict_name        cif_core.dic
_audit_conform_dict_version     2.1
_audit_conform_dict_location    ftp://ftp.iucr.org/pub/cif_core.dic
_publ_requested_category        FO
 
#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#
 
_chemical_name_systematic
;
 ?
;
_chemical_formula_moiety                'C33 H23 N1 O1'
_chemical_formula_structural            'C33 H23 N O'
_chemical_formula_sum                   'C33 H23 N O'
_chemical_formula_weight                449.52
_chemical_compound_source               'synthesis as described'
 
#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#
 
_symmetry_cell_setting                  monoclinic
_symmetry_space_group_name_H-M          'P 21/c'
_symmetry_space_group_name_Hall         '-P 2ybc'
_symmetry_Int_Tables_number             14
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                          11.3176(2)
_cell_length_b                          11.7041(2)
_cell_length_c                          18.2329(4)
_cell_angle_alpha                       90
_cell_angle_beta                        103.0370
_cell_angle_gamma                       90
_cell_volume                            2352.92(8)
_cell_formula_units_Z                   4
_cell_measurement_temperature           293(2)
_cell_measurement_reflns_used           13664
_cell_measurement_theta_min             2.91
_cell_measurement_theta_max             34.338
_cell_measurement_wavelength            0.71073
 
#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#
 
_exptl_crystal_description              prism
_exptl_crystal_colour                   yellow-gold
_exptl_crystal_size_max                 0.5
_exptl_crystal_size_mid                 0.5
_exptl_crystal_size_min                 0.4
_exptl_crystal_density_diffrn           1.269
_exptl_crystal_density_method           'not measured'
_exptl_crystal_F_000                    944
_exptl_special_details
;
 ?
;
 
#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#
 
_exptl_absorpt_coefficient_mu           0.076
_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         1.113
 
#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#
 
_diffrn_source                          'Enraf Nonius FR590'
_diffrn_ambient_temperature             293(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             0.387206E-1
_diffrn_orient_matrix_ub_12             -0.640714E-1
_diffrn_orient_matrix_ub_13             0.511838E-1
_diffrn_orient_matrix_ub_21             0.548697E-1
_diffrn_orient_matrix_ub_22             0.579148E-1
_diffrn_orient_matrix_ub_23             0.306388E-1
_diffrn_orient_matrix_ub_31             -0.39889E-1
_diffrn_orient_matrix_ub_32             0.208404E-1
_diffrn_orient_matrix_ub_33             0.337931E-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         0.0504
_diffrn_reflns_av_unetI/netI            0.0451
_diffrn_reflns_number                   21418
_diffrn_reflns_limit_h_min              -15
_diffrn_reflns_limit_h_max              15
_diffrn_reflns_limit_k_min              -16
_diffrn_reflns_limit_k_max              15
_diffrn_reflns_limit_l_min              -25
_diffrn_reflns_limit_l_max              25
_diffrn_reflns_theta_min                3.13
_diffrn_reflns_theta_max                30.3
_diffrn_reflns_theta_full               27.5
_diffrn_measured_fraction_theta_full
                                        0.994
_diffrn_measured_fraction_theta_max
                                        0.873
_reflns_number_total                    6146
_reflns_number_gt                       4161
_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)+(0.0821P)²+0.1865P] 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_expression
                                    Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_coef              0.039(4)
_refine_ls_number_reflns                6146
_refine_ls_number_parameters            321
_refine_ls_number_restraints            0
_refine_ls_R_factor_all                 0.086
_refine_ls_R_factor_gt                  0.0538
_refine_ls_wR_factor_ref                0.1562
_refine_ls_wR_factor_gt                 0.1402
_refine_ls_goodness_of_fit_ref          1.045
_refine_ls_restrained_S_all             1.045
_refine_ls_shift/su_max                 0.008
_refine_ls_shift/su_mean                0
_refine_diff_density_max                0.344
_refine_diff_density_min                -0.236
_refine_diff_density_rms                0.063
 
#----------------------------------------------------------------------------#
#                   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 0.33534(11) 0.12734(10) 0.05851(7) 0.0390(3) Uani 1 1 d ' ' ' ' ' '
C2 C 0.36450(13) 0.13598(12) -0.01095(8) 0.0483(3) Uani 1 1 d ' ' ' ' ' '
H2 H 0.4109 0.0786 -0.0259 0.058 Uiso 1 1 calc R ' ' ' '
C3 C 0.32662(14) 0.22810(13) -0.05944(8) 0.0529(4) Uani 1 1 d ' ' ' ' ' '
H3 H 0.3484 0.2321 -0.1056 0.063 Uiso 1 1 calc R ' ' ' '
C4 C 0.25784(14) 0.31149(12) -0.03845(8) 0.0508(4) Uani 1 1 d ' ' ' ' ' '
H4 H 0.2311 0.3718 -0.0712 0.061 Uiso 1 1 calc R ' ' ' '
C5 C 0.15668(14) 0.39866(12) 0.05262(10) 0.0562(4) Uani 1 1 d ' ' ' ' ' '
H5 H 0.129 0.4572 0.0186 0.067 Uiso 1 1 calc R ' ' ' '
C6 C 0.13033(16) 0.40020(13) 0.12159(11) 0.0621(4) Uani 1 1 d ' ' ' ' ' '
H6 H 0.085 0.46 0.1347 0.075 Uiso 1 1 calc R ' ' ' '
C7 C 0.17102(14) 0.31215(11) 0.17312(9) 0.0530(4) Uani 1 1 d ' ' ' ' ' '
H7 H 0.1534 0.3153 0.2205 0.064 Uiso 1 1 calc R ' ' ' '
C8 C 0.23652(11) 0.22094(10) 0.15550(7) 0.0396(3) Uani 1 1 d ' ' ' ' ' '
C9 C 0.26659(11) 0.21639(10) 0.08311(7) 0.0367(3) Uani 1 1 d ' ' ' ' ' '
C10 C 0.22593(12) 0.30865(10) 0.03203(8) 0.0429(3) Uani 1 1 d ' ' ' ' ' '
C11 C 0.37439(13) 0.02132(11) 0.10305(8) 0.0443(3) Uani 1 1 d ' ' ' ' ' '
C12 C 0.48141(13) 0.01856(13) 0.15690(9) 0.0530(4) Uani 1 1 d ' ' ' ' ' '
C13 C 0.51870(17) -0.08112(17) 0.19866(10) 0.0699(5) Uani 1 1 d ' ' ' ' ' '
H13 H 0.5915 -0.0816 0.2346 0.084 Uiso 1 1 calc R ' ' ' '
C14 C 0.4494(2) -0.17643(16) 0.18685(11) 0.0761(6) Uani 1 1 d ' ' ' ' ' '
H14 H 0.4747 -0.2413 0.2156 0.091 Uiso 1 1 calc R ' ' ' '
C15 C 0.2638(3) -0.27729(14) 0.11783(14) 0.0886(7) Uani 1 1 d ' ' ' ' ' '
H15 H 0.287 -0.3433 0.1458 0.106 Uiso 1 1 calc R ' ' ' '
C16 C 0.1583(3) -0.27689(16) 0.06459(15) 0.0954(7) Uani 1 1 d ' ' ' ' ' '
H16 H 0.1095 -0.3417 0.0573 0.114 Uiso 1 1 calc R ' ' ' '
C17 C 0.1226(2) -0.17955(15) 0.02063(12) 0.0788(6) Uani 1 1 d ' ' ' ' ' '
H17 H 0.0513 -0.1805 -0.0166 0.095 Uiso 1 1 calc R ' ' ' '
C18 C 0.19240(16) -0.08314(13) 0.03244(9) 0.0584(4) Uani 1 1 d ' ' ' ' ' '
H18 H 0.1674 -0.0186 0.0033 0.07 Uiso 1 1 calc R ' ' ' '
C19 C 0.30177(14) -0.07938(11) 0.08805(8) 0.0494(4) Uani 1 1 d ' ' ' ' ' '
C20 C 0.33967(19) -0.17947(12) 0.13183(10) 0.0652(5) Uani 1 1 d ' ' ' ' ' '
C21 C 0.22519(11) 0.07647(10) 0.24523(7) 0.0363(3) Uani 1 1 d ' ' ' ' ' '
C22 C 0.29032(12) 0.00379(11) 0.30840(7) 0.0405(3) Uani 1 1 d ' ' ' ' ' '
C23 C 0.41325(13) 0.02214(13) 0.33973(8) 0.0517(4) Uani 1 1 d ' ' ' ' ' '
H23 H 0.4545 0.0792 0.3203 0.062 Uiso 1 1 calc R ' ' ' '
C24 C 0.47387(16) -0.04309(16) 0.39897(10) 0.0684(5) Uani 1 1 d ' ' ' ' ' '
H24 H 0.5555 -0.0294 0.4196 0.082 Uiso 1 1 calc R ' ' ' '
C25 C 0.41462(19) -0.12863(16) 0.42805(11) 0.0749(5) Uani 1 1 d ' ' ' ' ' '
H25 H 0.4561 -0.1727 0.4681 0.09 Uiso 1 1 calc R ' ' ' '
C26 C 0.29423(19) -0.14855(15) 0.39772(10) 0.0711(5) Uani 1 1 d ' ' ' ' ' '
H26 H 0.2543 -0.2069 0.4169 0.085 Uiso 1 1 calc R ' ' ' '
C27 C 0.23149(15) -0.08245(12) 0.33869(8) 0.0533(4) Uani 1 1 d ' ' ' ' ' '
H27 H 0.1494 -0.0958 0.3192 0.064 Uiso 1 1 calc R ' ' ' '
C28 C 0.09020(12) 0.06231(11) 0.22145(7) 0.0422(3) Uani 1 1 d ' ' ' ' ' '
C29 C 0.04432(13) -0.02660(14) 0.17330(9) 0.0533(4) Uani 1 1 d ' ' ' ' ' '
H29 H 0.0976 -0.0752 0.1565 0.064 Uiso 1 1 calc R ' ' ' '
C30 C -0.07894(15) -0.04449(17) 0.14980(10) 0.0690(5) Uani 1 1 d ' ' ' ' ' '
H30 H -0.108 -0.1047 0.1175 0.083 Uiso 1 1 calc R ' ' ' '
C31 C -0.15743(15) 0.02552(19) 0.17382(12) 0.0760(6) Uani 1 1 d ' ' ' ' ' '
H31 H -0.2405 0.0141 0.1571 0.091 Uiso 1 1 calc R ' ' ' '
C32 C -0.11570(16) 0.11330(18) 0.22269(13) 0.0775(6) Uani 1 1 d ' ' ' ' ' '
H32 H -0.1705 0.1607 0.2391 0.093 Uiso 1 1 calc R ' ' ' '
C33 C 0.01047(15) 0.13185(14) 0.24825(10) 0.0614(4) Uani 1 1 d ' ' ' ' ' '
H33 H 0.0393 0.1898 0.2825 0.074 Uiso 1 1 calc R ' ' ' '
N1 N 0.28802(9) 0.14240(9) 0.21252(6) 0.0394(3) Uani 1 1 d ' ' ' ' ' '
O1 O 0.55596(10) 0.11159(12) 0.17408(8) 0.0691(3) Uani 1 1 d ' ' ' ' ' '
H1 H 0.514(2) 0.169(2) 0.1492(15) 0.113(9) 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 C2 1.3828(19) ' ' ?
C1 C9 1.4319(17) ' ' ?
C1 C11 1.4942(17) ' ' ?
C2 C3 1.399(2) ' ' ?
C2 H2 0.93 ' ' ?
C3 C4 1.356(2) ' ' ?
C3 H3 0.93 ' ' ?
C4 C10 1.412(2) ' ' ?
C4 H4 0.93 ' ' ?
C5 C6 1.356(2) ' ' ?
C5 C10 1.4134(19) ' ' ?
C5 H5 0.93 ' ' ?
C6 C7 1.401(2) ' ' ?
C6 H6 0.93 ' ' ?
C7 C8 1.3783(18) ' ' ?
C7 H7 0.93 ' ' ?
C8 N1 1.4115(16) ' ' ?
C8 C9 1.4365(17) ' ' ?
C9 C10 1.4324(17) ' ' ?
C11 C12 1.377(2) ' ' ?
C11 C19 1.428(2) ' ' ?
C12 O1 1.370(2) ' ' ?
C12 C13 1.405(2) ' ' ?
C13 C14 1.353(3) ' ' ?
C13 H13 0.93 ' ' ?
C14 C20 1.410(3) ' ' ?
C14 H14 0.93 ' ' ?
C15 C16 1.359(3) ' ' ?
C15 C20 1.419(3) ' ' ?
C15 H15 0.93 ' ' ?
C16 C17 1.399(3) ' ' ?
C16 H16 0.93 ' ' ?
C17 C18 1.366(2) ' ' ?
C17 H17 0.93 ' ' ?
C18 C19 1.413(2) ' ' ?
C18 H18 0.93 ' ' ?
C19 C20 1.428(2) ' ' ?
C21 N1 1.2837(15) ' ' ?
C21 C22 1.4868(17) ' ' ?
C21 C28 1.5003(18) ' ' ?
C22 C27 1.3903(19) ' ' ?
C22 C23 1.3962(19) ' ' ?
C23 C24 1.373(2) ' ' ?
C23 H23 0.93 ' ' ?
C24 C25 1.376(3) ' ' ?
C24 H24 0.93 ' ' ?
C25 C26 1.370(3) ' ' ?
C25 H25 0.93 ' ' ?
C26 C27 1.384(2) ' ' ?
C26 H26 0.93 ' ' ?
C27 H27 0.93 ' ' ?
C28 C33 1.3836(19) ' ' ?
C28 C29 1.385(2) ' ' ?
C29 C30 1.380(2) ' ' ?
C29 H29 0.93 ' ' ?
C30 C31 1.352(3) ' ' ?
C30 H30 0.93 ' ' ?
C31 C32 1.372(3) ' ' ?
C31 H31 0.93 ' ' ?
C32 C33 1.415(3) ' ' ?
C32 H32 0.93 ' ' ?
C33 H33 0.93 ' ' ?
O1 H1 0.89(3) ' ' ?
 
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 C9 119.51(11) ' ' ' ' ?
C2 C1 C11 117.14(11) ' ' ' ' ?
C9 C1 C11 123.32(11) ' ' ' ' ?
C1 C2 C3 122.20(13) ' ' ' ' ?
C1 C2 H2 118.9 ' ' ' ' ?
C3 C2 H2 118.9 ' ' ' ' ?
C4 C3 C2 119.33(13) ' ' ' ' ?
C4 C3 H3 120.3 ' ' ' ' ?
C2 C3 H3 120.3 ' ' ' ' ?
C3 C4 C10 121.40(13) ' ' ' ' ?
C3 C4 H4 119.3 ' ' ' ' ?
C10 C4 H4 119.3 ' ' ' ' ?
C6 C5 C10 120.47(13) ' ' ' ' ?
C6 C5 H5 119.8 ' ' ' ' ?
C10 C5 H5 119.8 ' ' ' ' ?
C5 C6 C7 120.29(13) ' ' ' ' ?
C5 C6 H6 119.9 ' ' ' ' ?
C7 C6 H6 119.9 ' ' ' ' ?
C8 C7 C6 121.75(14) ' ' ' ' ?
C8 C7 H7 119.1 ' ' ' ' ?
C6 C7 H7 119.1 ' ' ' ' ?
C7 C8 N1 119.16(12) ' ' ' ' ?
C7 C8 C9 119.62(12) ' ' ' ' ?
N1 C8 C9 120.56(10) ' ' ' ' ?
C1 C9 C10 117.56(11) ' ' ' ' ?
C1 C9 C8 124.96(11) ' ' ' ' ?
C10 C9 C8 117.48(11) ' ' ' ' ?
C4 C10 C5 119.69(12) ' ' ' ' ?
C4 C10 C9 119.94(12) ' ' ' ' ?
C5 C10 C9 120.35(13) ' ' ' ' ?
C12 C11 C19 119.55(13) ' ' ' ' ?
C12 C11 C1 120.79(13) ' ' ' ' ?
C19 C11 C1 119.64(12) ' ' ' ' ?
O1 C12 C11 122.81(13) ' ' ' ' ?
O1 C12 C13 116.23(16) ' ' ' ' ?
C11 C12 C13 120.95(16) ' ' ' ' ?
C14 C13 C12 120.40(18) ' ' ' ' ?
C14 C13 H13 119.8 ' ' ' ' ?
C12 C13 H13 119.8 ' ' ' ' ?
C13 C14 C20 121.34(15) ' ' ' ' ?
C13 C14 H14 119.3 ' ' ' ' ?
C20 C14 H14 119.3 ' ' ' ' ?
C16 C15 C20 121.62(17) ' ' ' ' ?
C16 C15 H15 119.2 ' ' ' ' ?
C20 C15 H15 119.2 ' ' ' ' ?
C15 C16 C17 120.39(19) ' ' ' ' ?
C15 C16 H16 119.8 ' ' ' ' ?
C17 C16 H16 119.8 ' ' ' ' ?
C18 C17 C16 120.0(2) ' ' ' ' ?
C18 C17 H17 120 ' ' ' ' ?
C16 C17 H17 120 ' ' ' ' ?
C17 C18 C19 121.37(16) ' ' ' ' ?
C17 C18 H18 119.3 ' ' ' ' ?
C19 C18 H18 119.3 ' ' ' ' ?
C18 C19 C11 122.45(12) ' ' ' ' ?
C18 C19 C20 118.67(14) ' ' ' ' ?
C11 C19 C20 118.87(15) ' ' ' ' ?
C14 C20 C15 123.25(17) ' ' ' ' ?
C14 C20 C19 118.84(16) ' ' ' ' ?
C15 C20 C19 117.91(19) ' ' ' ' ?
N1 C21 C22 118.30(11) ' ' ' ' ?
N1 C21 C28 124.53(11) ' ' ' ' ?
C22 C21 C28 117.08(10) ' ' ' ' ?
C27 C22 C23 118.13(13) ' ' ' ' ?
C27 C22 C21 121.66(12) ' ' ' ' ?
C23 C22 C21 120.20(12) ' ' ' ' ?
C24 C23 C22 120.74(15) ' ' ' ' ?
C24 C23 H23 119.6 ' ' ' ' ?
C22 C23 H23 119.6 ' ' ' ' ?
C23 C24 C25 120.47(16) ' ' ' ' ?
C23 C24 H24 119.8 ' ' ' ' ?
C25 C24 H24 119.8 ' ' ' ' ?
C26 C25 C24 119.68(16) ' ' ' ' ?
C26 C25 H25 120.2 ' ' ' ' ?
C24 C25 H25 120.2 ' ' ' ' ?
C25 C26 C27 120.51(16) ' ' ' ' ?
C25 C26 H26 119.7 ' ' ' ' ?
C27 C26 H26 119.7 ' ' ' ' ?
C26 C27 C22 120.46(15) ' ' ' ' ?
C26 C27 H27 119.8 ' ' ' ' ?
C22 C27 H27 119.8 ' ' ' ' ?
C33 C28 C29 119.01(13) ' ' ' ' ?
C33 C28 C21 122.39(13) ' ' ' ' ?
C29 C28 C21 118.55(11) ' ' ' ' ?
C30 C29 C28 121.27(15) ' ' ' ' ?
C30 C29 H29 119.4 ' ' ' ' ?
C28 C29 H29 119.4 ' ' ' ' ?
C31 C30 C29 119.98(18) ' ' ' ' ?
C31 C30 H30 120 ' ' ' ' ?
C29 C30 H30 120 ' ' ' ' ?
C30 C31 C32 120.60(16) ' ' ' ' ?
C30 C31 H31 119.7 ' ' ' ' ?
C32 C31 H31 119.7 ' ' ' ' ?
C31 C32 C33 120.17(16) ' ' ' ' ?
C31 C32 H32 119.9 ' ' ' ' ?
C33 C32 H32 119.9 ' ' ' ' ?
C28 C33 C32 118.90(17) ' ' ' ' ?
C28 C33 H33 120.5 ' ' ' ' ?
C32 C33 H33 120.5 ' ' ' ' ?
C21 N1 C8 123.62(10) ' ' ' ' ?
C12 O1 H1 104.8(16) ' ' ' ' ?
 
