#\#CIF_1.1
 
#  CIF produced by WinGX routine CIF_UPDATE
#  Created on 2005-07-20 at 13:27:15
#  Using CIFtbx version 2.6.2 16 Jun 1998
 
#  Dictionary name : cif_core.dic
#  Dictionary vers : 2.3
#  Request file    : c:\wingx\files\archive.dat
#  CIF files read  : ljf132 sortav struct
 
 
data_ljf132
 
_audit_creation_date                    2005-07-20T13:27:15-00:00
_audit_creation_method                  'WinGX routine CIF_UPDATE'
_audit_conform_dict_name                cif_core.dic
_audit_conform_dict_version             2.3
_audit_conform_dict_location            ftp://ftp.iucr.org/pub/cif_core.dic
_publ_requested_category                FO
 
#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#
 
_chemical_name_systematic
;
 10-p-toyl-7-trifluromethyl-10H-pyrimido[4,5-6]quinoline-2,4-dione
;
_chemical_formula_moiety                'C19 H12 F3 N3 O2'
_chemical_formula_sum                   'C19 H12 F3 N3 O2'
_chemical_formula_weight                371.32
_chemical_compound_source               'synthesis as described'
 
#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#
 
_space_group_crystal_system             triclinic
_space_group_name_H-M_alt               'P -1'
_space_group_name_Hall                  '-P 1'
_space_group_IT_number                  2
loop_
    _space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
 
_cell_length_a                          10.0933(4)
_cell_length_b                          12.4331(5)
_cell_length_c                          14.8188(6)
_cell_angle_alpha                       108.609(2)
_cell_angle_beta                        93.650(2)
_cell_angle_gamma                       97.445(2)
_cell_volume                            1736.60(12)
_cell_formula_units_Z                   4
_cell_measurement_temperature           291(2)
_cell_measurement_reflns_used           8739
_cell_measurement_theta_min             2.378
_cell_measurement_theta_max             25.417
_cell_measurement_wavelength            0.71073
 
#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#
 
_exptl_crystal_description              prism
_exptl_crystal_colour                   yellow
_exptl_crystal_size_max                 0.6
_exptl_crystal_size_mid                 0.4
_exptl_crystal_size_min                 0.2
_exptl_crystal_density_diffrn           1.42
_exptl_crystal_density_method           'not measured'
_exptl_crystal_F_000                    760
_exptl_special_details
;
 Despite a good physical appearence, the crystal diffracted very
 poorly above theta=20 deg
;
 
#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#
 
_exptl_absorpt_coefficient_mu           0.116
_exptl_absorpt_correction_type          none
 
#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#
 
_diffrn_ambient_temperature             291(2)
_diffrn_radiation_wavelength            0.71073
_diffrn_radiation_type                  MoK\a
_diffrn_radiation_monochromator         graphite
_diffrn_radiation_probe                 x-ray
_diffrn_reflns_av_R_equivalents         0.0287
_diffrn_reflns_av_unetI/netI            0.0266
_diffrn_reflns_number                   33364
_diffrn_reflns_limit_h_min              -12
_diffrn_reflns_limit_h_max              12
_diffrn_reflns_limit_k_min              -13
_diffrn_reflns_limit_k_max              15
_diffrn_reflns_limit_l_min              -18
_diffrn_reflns_limit_l_max              17
_diffrn_reflns_theta_min                1.46
_diffrn_reflns_theta_max                26.51
_diffrn_reflns_theta_full               26.51
_diffrn_measured_fraction_theta_full
                                        0.99
_diffrn_measured_fraction_theta_max
                                        0.99
_reflns_number_total                    7137
_reflns_number_gt                       4747
_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              'APEX2 (Bruker, 20004)'
_computing_cell_refinement              'APEX2 (Bruker, 20004)'
_computing_data_reduction               'APEX2 (Bruker, 20004)'
_computing_structure_solution           'SHELXS-86 (Sheldrick, 1986)'
_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.
 The CF3 group in one of the independent molecules was disordered over two
 positions.
;
_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)+(0.0653P)²+0.2757P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary            direct
_atom_sites_solution_secondary          difmap
_atom_sites_solution_hydrogens          geom
_refine_ls_hydrogen_treatment           noref
_refine_ls_extinction_method            SHELXL
_refine_ls_extinction_expression
                                    Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_coef              0.0102(13)
_refine_ls_number_reflns                7137
_refine_ls_number_parameters            501
_refine_ls_number_restraints            0
_refine_ls_R_factor_all                 0.0759
_refine_ls_R_factor_gt                  0.047
_refine_ls_wR_factor_ref                0.1385
_refine_ls_wR_factor_gt                 0.1227
_refine_ls_goodness_of_fit_ref          1.052
_refine_ls_restrained_S_all             1.052
_refine_ls_shift/su_max                 0.008
_refine_ls_shift/su_mean                0
_refine_diff_density_max                0.188
_refine_diff_density_min                -0.19
_refine_diff_density_rms                0.036
 
#----------------------------------------------------------------------------#
#                   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'
F F 0.0171 0.0103 '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
F10 F 0.4194(3) 0.4290(3) -0.31215(13) 0.1233(10) Uani 0.902(5) 1 d P A 1
F11 F 0.5895(2) 0.4367(3) -0.21968(18) 0.1571(16) Uani 0.902(5) 1 d P A 1
F12 F 0.4291(3) 0.29841(19) -0.25324(18) 0.1407(13) Uani 0.902(5) 1 d P A 1
F10A F 0.5314(17) 0.3536(14) -0.2034(11) 0.074(5) Uiso 0.098(5) 1 d P A 2
F11A F 0.549(2) 0.4903(16) -0.2586(14) 0.100(7) Uiso 0.098(5) 1 d P A 2
F12A F 0.3996(18) 0.3657(18) -0.2995(16) 0.086(6) Uiso 0.098(5) 1 d P A 2
C10 C -0.0241(2) 0.63610(17) 0.24205(14) 0.0638(5) Uani 1 1 d . . .
C11 C 0.0273(2) 0.44211(17) 0.15944(14) 0.0653(5) Uani 1 1 d . . .
C12 C 0.1114(2) 0.49638(14) 0.10356(13) 0.0542(4) Uani 1 1 d . A .
C13 C 0.1768(2) 0.43360(15) 0.03337(13) 0.0584(5) Uani 1 1 d . . .
H13 H 0.1697 0.3547 0.0205 0.07 Uiso 1 1 calc R . .
C14 C 0.2562(2) 0.48710(15) -0.02079(13) 0.0577(5) Uani 1 1 d . A .
C15 C 0.3209(2) 0.42419(17) -0.09706(14) 0.0656(5) Uani 1 1 d . . .
H15 H 0.3137 0.3449 -0.1125 0.079 Uiso 1 1 calc R . .
C16 C 0.3943(2) 0.47874(19) -0.14871(16) 0.0721(6) Uani 1 1 d . A .
C16A C 0.4599(3) 0.4135(2) -0.2318(2) 0.0859(7) Uani 1 1 d . . .
C17 C 0.4072(3) 0.5983(2) -0.12400(18) 0.0850(7) Uani 1 1 d . . .
H17 H 0.4575 0.6352 -0.1591 0.102 Uiso 1 1 calc R A .
C18 C 0.3474(3) 0.66172(18) -0.04953(17) 0.0812(7) Uani 1 1 d . A .
H18 H 0.3587 0.7413 -0.0334 0.097 Uiso 1 1 calc R . .
C19 C 0.2696(2) 0.60742(15) 0.00235(14) 0.0614(5) Uani 1 1 d . . .
C19A C 0.12063(19) 0.61850(14) 0.12651(13) 0.0530(4) Uani 1 1 d . . .
C100 C 0.2208(2) 0.79553(15) 0.10400(15) 0.0629(5) Uani 1 1 d . . .
C101 C 0.1372(3) 0.84718(18) 0.05971(17) 0.0751(6) Uani 1 1 d . A .
H101 H 0.0719 0.803 0.01 0.09 Uiso 1 1 calc R . .
C102 C 0.1519(3) 0.9655(2) 0.0902(2) 0.0837(7) Uani 1 1 d . . .
H102 H 0.0957 1.0006 0.0602 0.1 Uiso 1 1 calc R A .
C103 C 0.2469(3) 1.03293(18) 0.1633(2) 0.0834(8) Uani 1 1 d . A .
C104 C 0.3316(3) 0.97895(19) 0.20470(18) 0.0805(7) Uani 1 1 d . . .
H104 H 0.3984 1.0233 0.2532 0.097 Uiso 1 1 calc R A .
C105 C 0.3193(2) 0.85974(17) 0.17567(17) 0.0718(6) Uani 1 1 d . A .
H105 H 0.3769 0.8244 0.2044 0.086 Uiso 1 1 calc R . .
C106 C 0.2579(4) 1.16297(19) 0.1988(2) 0.1226(12) Uani 1 1 d . . .
H10A H 0.3308 1.1956 0.2491 0.184 Uiso 1 1 calc R A .
H10B H 0.1755 1.184 0.2228 0.184 Uiso 1 1 calc R . .
H10C H 0.2743 1.1915 0.1469 0.184 Uiso 1 1 calc R . .
N11 N -0.0364(2) 0.51745(14) 0.22370(12) 0.0727(5) Uani 1 1 d . . .
H11 H -0.0897 0.489 0.2563 0.087 Uiso 1 1 calc R . .
N12 N 0.05837(17) 0.68550(12) 0.19179(11) 0.0596(4) Uani 1 1 d . A .
N13 N 0.20295(17) 0.67011(12) 0.07653(11) 0.0604(4) Uani 1 1 d . A .
O11 O -0.08849(18) 0.69062(13) 0.30215(11) 0.0885(5) Uani 1 1 d . . .
O12 O 0.01330(19) 0.34045(12) 0.15029(12) 0.0899(5) Uani 1 1 d . . .
C20 C 0.61123(17) 0.08323(13) 0.13110(12) 0.0449(4) Uani 1 1 d . . .
C21 C 0.73210(18) -0.08026(14) 0.10827(12) 0.0491(4) Uani 1 1 d . . .
C22 C 0.80859(16) -0.01454(13) 0.20227(11) 0.0429(4) Uani 1 1 d . . .
C23 C 0.91108(17) -0.05403(14) 0.23881(12) 0.0466(4) Uani 1 1 d . . .
H23 H 0.9323 -0.1256 0.2054 0.056 Uiso 1 1 calc R . .
C24 C 0.98614(16) 0.01300(14) 0.32758(11) 0.0439(4) Uani 1 1 d . . .
C25 C 1.10079(17) -0.02043(15) 0.36335(13) 0.0507(4) Uani 1 1 d . . .
H25 H 1.1272 -0.0897 0.3296 0.061 Uiso 1 1 calc R . .
C26 C 1.17344(17) 0.04849(16) 0.44741(13) 0.0508(4) Uani 1 1 d . . .
C26A C 1.3039(2) 0.0227(2) 0.48114(15) 0.0669(5) Uani 1 1 d . . .
C27 C 1.12892(18) 0.14902(16) 0.50148(13) 0.0546(4) Uani 1 1 d . . .
H27 H 1.1761 0.1932 0.5604 0.065 Uiso 1 1 calc R . .
C28 C 1.01728(17) 0.18331(15) 0.46906(12) 0.0505(4) Uani 1 1 d . . .
H28 H 0.9881 0.2497 0.5063 0.061 Uiso 1 1 calc R . .
C29 C 0.94701(16) 0.11815(13) 0.37958(11) 0.0419(4) Uani 1 1 d . . .
C29A C 0.77126(16) 0.09477(13) 0.25192(11) 0.0408(4) Uani 1 1 d . . .
C200 C 0.80090(16) 0.26511(13) 0.39378(11) 0.0436(4) Uani 1 1 d . . .
C201 C 0.8663(2) 0.36488(15) 0.38655(14) 0.0585(5) Uani 1 1 d . . .
H201 H 0.9333 0.3631 0.346 0.07 Uiso 1 1 calc R . .
C202 C 0.8317(2) 0.46843(16) 0.44021(15) 0.0689(6) Uani 1 1 d . . .
H202 H 0.8753 0.5362 0.4344 0.083 Uiso 1 1 calc R . .
C203 C 0.7349(2) 0.47416(17) 0.50175(15) 0.0684(6) Uani 1 1 d . . .
C204 C 0.6700(3) 0.3724(2) 0.50625(18) 0.0839(7) Uani 1 1 d . . .
H204 H 0.6034 0.3739 0.547 0.101 Uiso 1 1 calc R . .
C205 C 0.7008(2) 0.26711(17) 0.45169(16) 0.0703(6) Uani 1 1 d . . .
H205 H 0.6539 0.199 0.4546 0.084 Uiso 1 1 calc R . .
C206 C 0.7014(3) 0.5884(2) 0.5630(2) 0.1094(10) Uani 1 1 d . . .
H20A H 0.6313 0.5752 0.6008 0.164 Uiso 1 1 calc R . .
H20B H 0.6718 0.6294 0.5225 0.164 Uiso 1 1 calc R . .
H20C H 0.78 0.633 0.6046 0.164 Uiso 1 1 calc R . .
F21 F 1.40626(13) 0.09857(17) 0.47708(14) 0.1234(6) Uani 1 1 d . . .
F22 F 1.31206(12) 0.02392(12) 0.57137(9) 0.0829(4) Uani 1 1 d . . .
F23 F 1.33047(15) -0.07901(15) 0.42927(11) 0.1113(6) Uani 1 1 d . . .
N21 N 0.63749(15) -0.02523(12) 0.08023(10) 0.0506(4) Uani 1 1 d . . .
H21 H 0.5897 -0.0608 0.0262 0.061 Uiso 1 1 calc R . .
N22 N 0.67774(14) 0.14217(11) 0.21994(10) 0.0467(3) Uani 1 1 d . . .
N23 N 0.83981(13) 0.15576(11) 0.34079(9) 0.0419(3) Uani 1 1 d . . .
O21 O 0.52675(12) 0.12441(10) 0.09447(9) 0.0562(3) Uani 1 1 d . . .
O22 O 0.75161(15) -0.17523(11) 0.05929(10) 0.0715(4) Uani 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
F10 C16A 1.314(4) . ?
F11 C16A 1.290(3) . ?
F12 C16A 1.352(3) . ?
F10A C16A 1.247(15) . ?
F11A C16A 1.394(18) . ?
F12A C16A 1.09(2) . ?
C10 O11 1.215(2) . ?
C10 N12 1.365(2) . ?
C10 N11 1.399(2) . ?
C11 O12 1.216(2) . ?
C11 N11 1.365(2) . ?
C11 C12 1.469(3) . ?
C12 C13 1.353(2) . ?
C12 C19A 1.435(2) . ?
C13 C14 1.419(3) . ?
C13 H13 0.93 . ?
C14 C15 1.406(3) . ?
C14 C19 1.410(2) . ?
C15 C16 1.367(3) . ?
C15 H15 0.93 . ?
C16 C17 1.399(3) . ?
C16 C16A 1.489(3) . ?
C17 C18 1.362(3) . ?
C17 H17 0.93 . ?
C18 C19 1.391(3) . ?
C18 H18 0.93 . ?
C19 N13 1.397(2) . ?
C19A N12 1.313(2) . ?
C19A N13 1.376(2) . ?
C100 C105 1.369(3) . ?
C100 C101 1.376(3) . ?
C100 N13 1.464(2) . ?
C101 C102 1.379(3) . ?
C101 H101 0.93 . ?
C102 C103 1.370(4) . ?
C102 H102 0.93 . ?
C103 C104 1.378(4) . ?
C103 C106 1.519(3) . ?
C104 C105 1.391(3) . ?
C104 H104 0.93 . ?
C105 H105 0.93 . ?
C106 H10A 0.96 . ?
C106 H10B 0.96 . ?
C106 H10C 0.96 . ?
N11 H11 0.86 . ?
C20 O21 1.2310(19) . ?
C20 N22 1.366(2) . ?
C20 N21 1.388(2) . ?
C21 O22 1.221(2) . ?
C21 N21 1.361(2) . ?
C21 C22 1.476(2) . ?
C22 C23 1.354(2) . ?
C22 C29A 1.435(2) . ?
C23 C24 1.417(2) . ?
C23 H23 0.93 . ?
C24 C25 1.407(2) . ?
C24 C29 1.410(2) . ?
C25 C26 1.365(3) . ?
C25 H25 0.93 . ?
C26 C27 1.399(3) . ?
C26 C26A 1.488(3) . ?
C26A F21 1.324(3) . ?
C26A F23 1.325(3) . ?
C26A F22 1.329(2) . ?
C27 C28 1.367(2) . ?
C27 H27 0.93 . ?
C28 C29 1.401(2) . ?
C28 H28 0.93 . ?
C29 N23 1.394(2) . ?
C29A N22 1.315(2) . ?
C29A N23 1.378(2) . ?
C200 C205 1.364(2) . ?
C200 C201 1.367(2) . ?
C200 N23 1.4544(19) . ?
C201 C202 1.382(3) . ?
C201 H201 0.93 . ?
C202 C203 1.371(3) . ?
C202 H202 0.93 . ?
C203 C204 1.371(3) . ?
C203 C206 1.516(3) . ?
C204 C205 1.388(3) . ?
C204 H204 0.93 . ?
C205 H205 0.93 . ?
C206 H20A 0.96 . ?
C206 H20B 0.96 . ?
C206 H20C 0.96 . ?
N21 H21 0.86 . ?
 
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
O11 C10 N12 122.88(18) . . ?
O11 C10 N11 118.10(18) . . ?
N12 C10 N11 119.02(16) . . ?
O12 C11 N11 122.14(18) . . ?
O12 C11 C12 124.60(18) . . ?
N11 C11 C12 113.25(16) . . ?
C13 C12 C19A 121.60(17) . . ?
C13 C12 C11 121.27(16) . . ?
C19A C12 C11 117.13(16) . . ?
C12 C13 C14 120.59(16) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C15 C14 C19 119.02(18) . . ?
C15 C14 C13 122.29(17) . . ?
C19 C14 C13 118.69(16) . . ?
C16 C15 C14 120.48(18) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C17 119.53(18) . . ?
C15 C16 C16A 121.4(2) . . ?
C17 C16 C16A 119.0(2) . . ?
F12A C16A F10A 112.5(13) . . ?
F12A C16A F11 125.2(10) . . ?
F10A C16A F11 57.5(8) . . ?
F12A C16A F10 41.0(12) . . ?
F10A C16A F10 139.2(7) . . ?
F11 C16A F10 107.5(3) . . ?
F12A C16A F12 62.8(13) . . ?
F10A C16A F12 55.6(8) . . ?
F11 C16A F12 106.0(3) . . ?
F10 C16A F12 102.8(3) . . ?
F12A C16A F11A 101.5(13) . . ?
F10A C16A F11A 105.3(12) . . ?
F11 C16A F11A 48.6(9) . . ?
F10 C16A F11A 65.4(9) . . ?
F12 C16A F11A 137.5(8) . . ?
F12A C16A C16 119.7(10) . . ?
F10A C16A C16 107.5(7) . . ?
F11 C16A C16 113.9(2) . . ?
F10 C16A C16 113.0(2) . . ?
F12 C16A C16 112.8(2) . . ?
F11A C16A C16 109.2(8) . . ?
C18 C17 C16 121.3(2) . . ?
C18 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
C17 C18 C19 119.9(2) . . ?
C17 C18 H18 120 . . ?
C19 C18 H18 120 . . ?
C18 C19 N13 121.02(17) . . ?
C18 C19 C14 119.67(17) . . ?
N13 C19 C14 119.31(16) . . ?
N12 C19A N13 117.12(15) . . ?
N12 C19A C12 125.63(17) . . ?
N13 C19A C12 117.25(15) . . ?
C105 C100 C101 121.02(19) . . ?
C105 C100 N13 118.9(2) . . ?
C101 C100 N13 120.1(2) . . ?
C100 C101 C102 118.9(2) . . ?
C100 C101 H101 120.5 . . ?
C102 C101 H101 120.5 . . ?
C103 C102 C101 121.9(2) . . ?
C103 C102 H102 119.1 . . ?
C101 C102 H102 119.1 . . ?
C102 C103 C104 117.9(2) . . ?
C102 C103 C106 121.2(3) . . ?
C104 C103 C106 120.9(3) . . ?
C103 C104 C105 121.6(2) . . ?
C103 C104 H104 119.2 . . ?
C105 C104 H104 119.2 . . ?
C100 C105 C104 118.6(2) . . ?
C100 C105 H105 120.7 . . ?
C104 C105 H105 120.7 . . ?
C103 C106 H10A 109.5 . . ?
C103 C106 H10B 109.5 . . ?
H10A C106 H10B 109.5 . . ?
C103 C106 H10C 109.5 . . ?
H10A C106 H10C 109.5 . . ?
H10B C106 H10C 109.5 . . ?
C11 N11 C10 126.77(17) . . ?
C11 N11 H11 116.6 . . ?
C10 N11 H11 116.6 . . ?
C19A N12 C10 118.12(16) . . ?
C19A N13 C19 122.45(15) . . ?
C19A N13 C100 117.76(14) . . ?
C19 N13 C100 119.79(15) . . ?
O21 C20 N22 121.12(14) . . ?
O21 C20 N21 118.53(14) . . ?
N22 C20 N21 120.35(14) . . ?
O22 C21 N21 122.57(15) . . ?
O22 C21 C22 123.49(16) . . ?
N21 C21 C22 113.94(14) . . ?
C23 C22 C29A 121.64(15) . . ?
C23 C22 C21 121.69(14) . . ?
C29A C22 C21 116.64(14) . . ?
C22 C23 C24 120.44(15) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C25 C24 C29 119.32(15) . . ?
C25 C24 C23 121.92(15) . . ?
C29 C24 C23 118.72(15) . . ?
C26 C25 C24 120.24(16) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C25 C26 C27 119.93(16) . . ?
C25 C26 C26A 121.47(17) . . ?
C27 C26 C26A 118.53(17) . . ?
F21 C26A F23 105.70(19) . . ?
F21 C26A F22 105.92(18) . . ?
F23 C26A F22 106.10(18) . . ?
F21 C26A C26 111.58(18) . . ?
F23 C26A C26 113.32(18) . . ?
F22 C26A C26 113.60(17) . . ?
C28 C27 C26 121.10(16) . . ?
C28 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
C27 C28 C29 119.77(16) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
N23 C29 C28 121.21(14) . . ?
N23 C29 C24 119.45(14) . . ?
C28 C29 C24 119.34(15) . . ?
N22 C29A N23 117.03(13) . . ?
N22 C29A C22 125.77(14) . . ?
N23 C29A C22 117.20(14) . . ?
C205 C200 C201 120.62(16) . . ?
C205 C200 N23 119.50(15) . . ?
C201 C200 N23 119.86(15) . . ?
C200 C201 C202 119.17(18) . . ?
C200 C201 H201 120.4 . . ?
C202 C201 H201 120.4 . . ?
C203 C202 C201 121.89(19) . . ?
C203 C202 H202 119.1 . . ?
C201 C202 H202 119.1 . . ?
C202 C203 C204 117.42(18) . . ?
C202 C203 C206 121.4(2) . . ?
C204 C203 C206 121.1(2) . . ?
C203 C204 C205 121.9(2) . . ?
C203 C204 H204 119.1 . . ?
C205 C204 H204 119.1 . . ?
C200 C205 C204 118.98(19) . . ?
C200 C205 H205 120.5 . . ?
C204 C205 H205 120.5 . . ?
C203 C206 H20A 109.5 . . ?
C203 C206 H20B 109.5 . . ?
H20A C206 H20B 109.5 . . ?
C203 C206 H20C 109.5 . . ?
H20A C206 H20C 109.5 . . ?
H20B C206 H20C 109.5 . . ?
C21 N21 C20 125.83(14) . . ?
C21 N21 H21 117.1 . . ?
C20 N21 H21 117.1 . . ?
C29A N22 C20 117.35(13) . . ?
C29A N23 C29 122.35(13) . . ?
C29A N23 C200 118.20(13) . . ?
C29 N23 C200 119.41(12) . . ?
 
