##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in          #
# Acta Crystallographica Section E. It conforms to the requirements of       #
# Notes for Authors for Acta Crystallographica Section E, and has been       #
# peer reviewed under the auspices of the IUCr Commission on Journals.       #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
data_global
_audit_creation_method     'PLATON <TABLE ACC> option'
_journal_date_recd_electronic     2015-07-20
_journal_date_accepted     2015-07-30
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2015
_journal_volume     71
_journal_issue      9
_journal_page_first     o672
_journal_page_last     o673
_journal_paper_category     HO
_journal_paper_doi     10.1107/S2056989015014425
_journal_coeditor_code     HB7467
_publ_contact_author_name     'Dr M. Mahendra'
_publ_contact_author_address
;
Department of Studies in Physics,
University of Mysore,
Mysore 570 006,
Karnataka State,
India
;
_publ_contact_author_email     mahendra@physics.uni-mysore.ac.in
_publ_contact_author_fax     ?
_publ_contact_author_phone        .91E-306
_publ_section_title
;\
Crystal structure of
10-[(3-oxo-3H-benzo[f]chromen-1-yl)methyl]-2-trifluoromethyl-\
9a,10-dihydrobenz[4,5]imidazo[1,2-a]pyrimidin-4(5aH)-one
;
loop_
    _publ_author_name
    _publ_author_address
    'Chandra'
;
Department of Studies in Physics
Manasagangotri
University of Mysore
Mysore 570 006
India
;
    'Shamantha Kumar.'
;Department of Physics
SJB Institute of Technology
Kengeri
Bangalore 560 060
India
;
    'Puttaraju, K. B.'
;Department of Chemistry
Central College Campus
Bangalore University
Bangalore 560 001
India
;
    'Shivashankar, K.'
; Department of Chemistry
Central College Campus
Bangalore University
Bangalore 560 001
India
;
    'Mahendra, M.'
;Department of Studies in Physics
Manasagangotri
University of Mysore
Mysore 570 006
India
;
_publ_section_synopsis     .
data_I
_database_code_depnum_ccdc_archive     'CCDC 1416062'
_chemical_name_systematic
;\
10-[(3-oxo-3H-Benzo[f]chromen-1-yl)methyl]-\
2-trifluoromethyl-9a,10-dihydrobenz[4,5]imidazo[1,2-a]pyrimidin-\
4(5aH)-one
;
_chemical_name_common     ?
_chemical_formula_moiety     'C25 H14 F3 N3 O3'
_chemical_formula_sum     'C25 H14 F3 N3 O3'
_chemical_formula_structural     ?
_chemical_formula_iupac     'C25 H14 F3 N3 O3'
_chemical_formula_weight     461.39
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P 21/n'
_symmetry_space_group_name_Hall     '-P 2yn'
loop_
    _symmetry_equiv_pos_site_id
    _symmetry_equiv_pos_as_xyz
    1 x,y,z
    2 1/2-x,1/2+y,1/2-z
    3 -x,-y,-z
    4 1/2+x,1/2-y,1/2+z
_cell_length_a     9.7665(5)
_cell_length_b     7.7950(4)
_cell_length_c     27.0602(16)
_cell_angle_alpha     90
_cell_angle_beta     95.186(5)
_cell_angle_gamma     90
_cell_volume     2051.66(19)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     5020
_cell_measurement_theta_min     2.72
_cell_measurement_theta_max     28.28
_cell_measurement_temperature     293
_cell_special_details
;
;
_exptl_crystal_description     'bolck'
_exptl_crystal_colour     'yellow'
_exptl_crystal_size_max     0.30
_exptl_crystal_size_mid     0.25
_exptl_crystal_size_min     0.20
_exptl_crystal_size_rad     ?
_exptl_crystal_density_diffrn     1.494
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'Not Measured'
_exptl_crystal_F_000     944
_exptl_absorpt_coefficient_mu     0.118
_exptl_absorpt_correction_type     none
_exptl_absorpt_process_details     ?
_exptl_absorpt_correction_T_min     ?
_exptl_absorpt_correction_T_max     ?
_exptl_special_details
;
;
_diffrn_ambient_temperature     293
_diffrn_radiation_type     'MoK\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     ?
_diffrn_radiation_monochromator     ?
_diffrn_measurement_device_type     'Bruker APEXII CCD area-detector'
_diffrn_measurement_method     'ω and φ scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     9209
_diffrn_reflns_av_R_equivalents     0.0331
_diffrn_reflns_av_sigmaI/netI     0.0609
_diffrn_reflns_theta_min     2.72
_diffrn_reflns_theta_max     28.28
_diffrn_reflns_theta_full     28.28
_diffrn_measured_fraction_theta_max     0.984
_diffrn_measured_fraction_theta_full     0.984
_diffrn_reflns_limit_h_min     -11
_diffrn_reflns_limit_h_max     12
_diffrn_reflns_limit_k_min     -5
_diffrn_reflns_limit_k_max     10
_diffrn_reflns_limit_l_min     -27
_diffrn_reflns_limit_l_max     36
_diffrn_reflns_reduction_process
;
;
_refine_special_details
;
Refinement on F² for ALL reflections except those flagged by the user
for potential systematic errors. Weighted R-factors wR and all
goodnesses of fit S are based on F², conventional
R-factors R are based on F, with F set to zero for
negative F². The observed criterion of F² > σ(F²)
is used only for calculating -R-factor-obs 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.
;
_reflns_number_total     5020
_reflns_number_gt     2637
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.1119
_refine_ls_R_factor_gt     0.0570
_refine_ls_wR_factor_gt     0.1289
_refine_ls_wR_factor_ref     0.1764
_refine_ls_goodness_of_fit_ref     1.003
_refine_ls_restrained_S_all     1.003
_refine_ls_number_reflns     5020
_refine_ls_number_parameters     308
_refine_ls_number_restraints     0
_refine_ls_number_constraints     ?
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
                 'calc w=1/[σ²(Fo²)+(0.0676P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.212
_refine_diff_density_min     -0.189
_refine_ls_extinction_method     'shelxl'
_refine_ls_extinction_coef     0.0030(8)
_refine_ls_extinction_expression
                                  'FC^*^=KFC[1+0.001XFC²Λ³/SIN(2Θ)]^-1/4^'
_refine_ls_abs_structure_details     ?
_refine_ls_abs_structure_Flack     .
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    O O 0.0106 0.0060 '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'
    F F 0.0171 0.0103 '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'
    C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008)
;
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_thermal_displace_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    F F16 -0.06281(18) 0.8341(3) 0.10659(8) 0.1073(9) Uani . . 1.000
    F F17 -0.01199(16) 0.6009(3) 0.07308(6) 0.0921(8) Uani . . 1.000
    F F18 -0.14200(15) 0.5991(3) 0.13215(7) 0.1024(9) Uani . . 1.000
    O O11 0.20544(19) 0.5442(3) 0.27911(6) 0.0737(8) Uani . . 1.000
    O O23 0.4824(2) 1.3933(2) 0.15054(8) 0.0862(9) Uani . . 1.000
    O O24 0.62445(19) 1.3111(2) 0.09616(7) 0.0628(7) Uani . . 1.000
    N N1 0.31775(19) 0.6564(2) 0.21634(7) 0.0455(6) Uani . . 1.000
    N N3 0.44740(17) 0.7624(2) 0.16034(6) 0.0409(6) Uani . . 1.000
    N N14 0.21121(18) 0.7121(2) 0.13481(7) 0.0463(6) Uani . . 1.000
    C C2 0.3181(2) 0.7104(3) 0.16781(8) 0.0410(7) Uani . . 1.000
    C C4 0.5313(2) 0.7441(3) 0.20479(8) 0.0447(7) Uani . . 1.000
    C C5 0.4513(2) 0.6770(3) 0.24038(9) 0.0478(8) Uani . . 1.000
    C C6 0.5044(3) 0.6466(3) 0.28881(9) 0.0618(9) Uani . . 1.000
    C C7 0.6405(3) 0.6880(4) 0.29999(10) 0.0739(11) Uani . . 1.000
    C C8 0.7211(3) 0.7556(4) 0.26516(11) 0.0725(11) Uani . . 1.000
    C C9 0.6678(2) 0.7831(3) 0.21638(10) 0.0592(9) Uani . . 1.000
    C C10 0.1990(3) 0.5950(3) 0.23595(9) 0.0545(8) Uani . . 1.000
    C C12 0.0819(3) 0.6013(3) 0.20043(9) 0.0587(9) Uani . . 1.000
    C C13 0.0939(2) 0.6575(3) 0.15344(9) 0.0515(8) Uani . . 1.000
    C C15 -0.0306(3) 0.6693(4) 0.11661(10) 0.0623(10) Uani . . 1.000
    C C19 0.4956(2) 0.7898(3) 0.11163(8) 0.0424(7) Uani . . 1.000
    C C20 0.5353(2) 0.9744(3) 0.10211(8) 0.0402(7) Uani . . 1.000
    C C21 0.4909(2) 1.0969(3) 0.13174(9) 0.0511(8) Uani . . 1.000
    C C22 0.5260(3) 1.2748(3) 0.12793(10) 0.0608(10) Uani . . 1.000
    C C25 0.6706(3) 1.1898(3) 0.06486(9) 0.0538(8) Uani . . 1.000
    C C26 0.6241(2) 1.0222(3) 0.06349(8) 0.0418(7) Uani . . 1.000
    C C27 0.6713(2) 0.9122(3) 0.02498(8) 0.0461(7) Uani . . 1.000
    C C28 0.7704(2) 0.9786(4) -0.00588(9) 0.0598(9) Uani . . 1.000
    C C29 0.8182(3) 1.1485(4) 0.00084(11) 0.0763(11) Uani . . 1.000
    C C30 0.7689(3) 1.2528(4) 0.03478(11) 0.0730(11) Uani . . 1.000
    C C31 0.8178(3) 0.8749(5) -0.04365(11) 0.0803(13) Uani . . 1.000
    C C32 0.7698(3) 0.7147(5) -0.05239(11) 0.0787(13) Uani . . 1.000
    C C33 0.6709(3) 0.6507(4) -0.02363(10) 0.0682(10) Uani . . 1.000
    C C34 0.6220(3) 0.7459(3) 0.01357(9) 0.0536(8) Uani . . 1.000
    H H6 0.45110 0.60090 0.31240 0.0740 Uiso calc R 1.000
    H H7 0.67990 0.66990 0.33210 0.0890 Uiso calc R 1.000
    H H8 0.81240 0.78320 0.27460 0.0870 Uiso calc R 1.000
    H H9 0.72200 0.82580 0.19270 0.0710 Uiso calc R 1.000
    H H12 -0.00350 0.56670 0.20950 0.0700 Uiso calc R 1.000
    H H19A 0.42380 0.75540 0.08650 0.0510 Uiso calc R 1.000
    H H19B 0.57470 0.71680 0.10830 0.0510 Uiso calc R 1.000
    H H21 0.43440 1.06460 0.15600 0.0610 Uiso calc R 1.000
    H H29 0.88510 1.18930 -0.01850 0.0920 Uiso calc R 1.000
    H H30 0.79970 1.36540 0.03820 0.0880 Uiso calc R 1.000
    H H31 0.88380 0.91840 -0.06300 0.0960 Uiso calc R 1.000
    H H32 0.80250 0.64810 -0.07730 0.0950 Uiso calc R 1.000
    H H33 0.63690 0.54050 -0.02970 0.0820 Uiso calc R 1.000
    H H34 0.55460 0.69940 0.03170 0.0640 Uiso calc R 1.000
_geom_special_details
;
Bond distances, angles etc. have been calculated using the rounded
fractional coordinates. All su's are estimated from the variances of the
(full) variance-covariance matrix. The cell e.s.d.'s are taken into account in
the estimation of distances, angles and torsion angles
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_1
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    F16 C15 . . 1.344(4) n
    F17 C15 . . 1.320(3) n
    F18 C15 . . 1.320(3) n
    O11 C10 . . 1.229(3) n
    O23 C22 . . 1.207(3) n
    O24 C22 . . 1.376(3) n
    O24 C25 . . 1.372(3) n
    N1 C2 . . 1.379(3) n
    N1 C5 . . 1.413(3) n
    N1 C10 . . 1.403(3) n
    N3 C2 . . 1.359(3) n
    N3 C4 . . 1.400(3) n
    N3 C19 . . 1.455(3) n
    N14 C2 . . 1.311(3) n
    N14 C13 . . 1.361(3) n
    C4 C5 . . 1.396(3) no
    C4 C9 . . 1.376(3) no
    C5 C6 . . 1.386(3) no
    C6 C7 . . 1.375(4) no
    C7 C8 . . 1.386(4) no
    C8 C9 . . 1.391(4) no
    C10 C12 . . 1.427(4) no
    C12 C13 . . 1.360(3) no
    C13 C15 . . 1.504(4) no
    C19 C20 . . 1.518(3) no
    C20 C21 . . 1.344(3) no
    C20 C26 . . 1.465(3) no
    C21 C22 . . 1.434(3) no
    C25 C26 . . 1.383(3) no
    C25 C30 . . 1.402(4) no
    C26 C27 . . 1.456(3) no
    C27 C28 . . 1.431(3) no
    C27 C34 . . 1.407(3) no
    C28 C29 . . 1.411(4) no
    C28 C31 . . 1.414(4) no
    C29 C30 . . 1.348(4) no
    C31 C32 . . 1.347(5) no
    C32 C33 . . 1.387(4) no
    C33 C34 . . 1.371(4) no
    C6 H6 . . 0.9300 no
    C7 H7 . . 0.9300 no
    C8 H8 . . 0.9300 no
    C9 H9 . . 0.9300 no
    C12 H12 . . 0.9300 no
    C19 H19A . . 0.9700 no
    C19 H19B . . 0.9700 no
    C21 H21 . . 0.9300 no
    C29 H29 . . 0.9300 no
    C30 H30 . . 0.9300 no
    C31 H31 . . 0.9300 no
    C32 H32 . . 0.9300 no
    C33 H33 . . 0.9300 no
    C34 H34 . . 0.9300 no
loop_
    _geom_contact_atom_site_label_1
    _geom_contact_atom_site_label_2
    _geom_contact_distance
    _geom_contact_site_symmetry_1
    _geom_contact_site_symmetry_2
    _geom_contact_publ_flag
    F16 N14 2.878(3) . . no
    F16 C27 3.310(3) . 1_455 no
    F17 N14 2.763(2) . . no
    F17 H30 2.7100 . 1_445 no
    F17 H29 2.5900 . 3_675 no
    F17 H32 2.8100 . 3_665 no
    F18 H9 2.8200 . 1_455 no
    F18 H12 2.4000 . . no
    O11 C6 3.015(3) . . no
    O11 C2 2.991(3) . 2_545 no
    O11 N1 3.035(3) . 2_545 no
    O11 N3 3.191(3) . 2_545 no
    O11 C21 3.241(3) . 2_545 no
    O11 C4 3.345(3) . 2_545 no
    O11 C5 3.266(3) . 2_545 no
    O23 N3 2.912(2) . 1_565 no
    O23 C2 3.006(3) . 1_565 no
    O23 N1 3.237(3) . 1_565 no
    O23 C5 3.321(3) . 1_565 no
    O23 C19 3.271(3) . 1_565 no
    O23 C4 3.120(3) . 1_565 no
    O24 C33 3.352(3) . 3_675 no
    O11 H6 2.5200 . . no
    O11 H21 2.3300 . 2_545 no
    O23 H8 2.8500 . 2_655 no
    O24 H7 2.8200 . 2_655 no
    N1 O23 3.237(3) . 1_545 no
    N1 O11 3.035(3) . 2_555 no
    N3 O23 2.912(2) . 1_545 no
    N3 O11 3.191(3) . 2_555 no
    N14 F17 2.763(2) . . no
    N14 F16 2.878(3) . . no
    N3 H21 2.3600 . . no
    N14 H19A 2.5700 . . no
    C2 O23 3.006(3) . 1_545 no
    C2 O11 2.991(3) . 2_555 no
    C4 C21 3.389(3) . . no
    C4 O23 3.120(3) . 1_545 no
    C4 O11 3.345(3) . 2_555 no
    C5 O11 3.266(3) . 2_555 no
    C5 O23 3.321(3) . 1_545 no
    C6 O11 3.015(3) . . no
    C9 C20 3.569(3) . . no
    C19 C34 3.045(3) . . no
    C19 O23 3.271(3) . 1_545 no
    C20 C9 3.569(3) . . no
    C21 O11 3.241(3) . 2_555 no
    C21 C4 3.389(3) . . no
    C21 C32 3.502(4) . 3_675 no
    C22 C33 3.320(4) . 3_675 no
    C22 C32 3.386(4) . 3_675 no
    C25 C34 3.439(4) . 3_675 no
    C26 C34 3.534(3) . 3_675 no
    C27 F16 3.310(3) . 1_655 no
    C30 C33 3.572(4) . 1_565 no
    C32 C22 3.386(4) . 3_675 no
    C32 C21 3.502(4) . 3_675 no
    C33 C22 3.320(4) . 3_675 no
    C33 O24 3.352(3) . 3_675 no
    C33 C30 3.572(4) . 1_545 no
    C34 C19 3.045(3) . . no
    C34 C25 3.439(4) . 3_675 no
    C34 C26 3.534(3) . 3_675 no
    C2 H21 3.0100 . . no
    C4 H21 2.9400 . . no
    C9 H19B 3.0300 . . no
    C10 H6 3.0700 . . no
    C19 H9 2.9800 . . no
    C19 H34 2.3900 . . no
    C20 H34 2.8900 . . no
    C22 H7 3.0900 . 2_655 no
    C22 H8 2.9500 . 2_655 no
    C25 H7 3.0300 . 2_655 no
    C27 H19B 2.9500 . . no
    C30 H33 3.0500 . 1_565 no
    C33 H30 2.9900 . 1_545 no
    C34 H19B 2.6600 . . no
    C34 H19A 2.8900 . . no
    H6 O11 2.5200 . . no
    H6 C10 3.0700 . . no
    H7 O24 2.8200 . 2_645 no
    H7 C22 3.0900 . 2_645 no
    H7 C25 3.0300 . 2_645 no
    H8 O23 2.8500 . 2_645 no
    H8 C22 2.9500 . 2_645 no
    H9 F18 2.8200 . 1_655 no
    H9 C19 2.9800 . . no
    H12 F18 2.4000 . . no
    H19A N14 2.5700 . . no
    H19A C34 2.8900 . . no
    H19A H34 2.0900 . . no
    H19B C9 3.0300 . . no
    H19B C27 2.9500 . . no
    H19B C34 2.6600 . . no
    H19B H34 2.0700 . . no
    H21 N3 2.3600 . . no
    H21 C2 3.0100 . . no
    H21 C4 2.9400 . . no
    H21 O11 2.3300 . 2_555 no
    H29 H31 2.4300 . . no
    H29 F17 2.5900 . 3_675 no
    H30 F17 2.7100 . 1_665 no
    H30 C33 2.9900 . 1_565 no
    H31 H29 2.4300 . . no
    H32 F17 2.8100 . 3_665 no
    H33 C30 3.0500 . 1_545 no
    H34 C19 2.3900 . . no
    H34 C20 2.8900 . . no
    H34 H19A 2.0900 . . no
    H34 H19B 2.0700 . . no
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_2
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    C22 O24 C25 . . . 122.07(19) n
    C2 N1 C5 . . . 108.78(18) no
    C2 N1 C10 . . . 122.53(19) no
    C5 N1 C10 . . . 128.7(2) no
    C2 N3 C4 . . . 108.75(17) no
    C2 N3 C19 . . . 124.04(17) no
    C4 N3 C19 . . . 125.53(16) no
    C2 N14 C13 . . . 112.93(19) no
    N1 C2 N3 . . . 108.36(17) no
    N1 C2 N14 . . . 125.54(19) no
    N3 C2 N14 . . . 126.1(2) no
    N3 C4 C5 . . . 108.08(17) no
    N3 C4 C9 . . . 130.8(2) no
    C5 C4 C9 . . . 121.1(2) no
    N1 C5 C4 . . . 106.02(19) no
    N1 C5 C6 . . . 131.8(2) no
    C4 C5 C6 . . . 122.1(2) no
    C5 C6 C7 . . . 116.1(2) no
    C6 C7 C8 . . . 122.5(3) no
    C7 C8 C9 . . . 121.1(3) no
    C4 C9 C8 . . . 117.0(2) no
    O11 C10 N1 . . . 119.8(2) no
    O11 C10 C12 . . . 128.3(3) no
    N1 C10 C12 . . . 111.9(2) no
    C10 C12 C13 . . . 120.6(2) no
    N14 C13 C12 . . . 126.4(2) no
    N14 C13 C15 . . . 113.1(2) no
    C12 C13 C15 . . . 120.4(2) no
    F16 C15 F17 . . . 104.7(2) no
    F16 C15 F18 . . . 106.0(2) no
    F16 C15 C13 . . . 110.7(2) no
    F17 C15 F18 . . . 107.5(2) no
    F17 C15 C13 . . . 113.5(2) no
    F18 C15 C13 . . . 113.8(2) no
    N3 C19 C20 . . . 113.66(18) no
    C19 C20 C21 . . . 118.11(19) no
    C19 C20 C26 . . . 122.60(19) no
    C21 C20 C26 . . . 119.3(2) no
    C20 C21 C22 . . . 123.5(2) no
    O23 C22 O24 . . . 117.3(2) no
    O23 C22 C21 . . . 127.3(3) no
    O24 C22 C21 . . . 115.4(2) no
    O24 C25 C26 . . . 122.8(2) no
    O24 C25 C30 . . . 113.4(2) no
    C26 C25 C30 . . . 123.8(2) no
    C20 C26 C25 . . . 115.8(2) no
    C20 C26 C27 . . . 127.4(2) no
    C25 C26 C27 . . . 116.8(2) no
    C26 C27 C28 . . . 118.6(2) no
    C26 C27 C34 . . . 125.1(2) no
    C28 C27 C34 . . . 116.2(2) no
    C27 C28 C29 . . . 119.9(2) no
    C27 C28 C31 . . . 119.9(3) no
    C29 C28 C31 . . . 120.3(2) no
    C28 C29 C30 . . . 121.3(3) no
    C25 C30 C29 . . . 119.3(3) no
    C28 C31 C32 . . . 121.7(3) no
    C31 C32 C33 . . . 118.9(3) no
    C32 C33 C34 . . . 121.6(3) no
    C27 C34 C33 . . . 121.7(2) no
    C5 C6 H6 . . . 122.00 no
    C7 C6 H6 . . . 122.00 no
    C6 C7 H7 . . . 119.00 no
    C8 C7 H7 . . . 119.00 no
    C7 C8 H8 . . . 119.00 no
    C9 C8 H8 . . . 119.00 no
    C4 C9 H9 . . . 122.00 no
    C8 C9 H9 . . . 121.00 no
    C10 C12 H12 . . . 120.00 no
    C13 C12 H12 . . . 120.00 no
    N3 C19 H19A . . . 109.00 no
    N3 C19 H19B . . . 109.00 no
    C20 C19 H19A . . . 109.00 no
    C20 C19 H19B . . . 109.00 no
    H19A C19 H19B . . . 108.00 no
    C20 C21 H21 . . . 118.00 no
    C22 C21 H21 . . . 118.00 no
    C28 C29 H29 . . . 119.00 no
    C30 C29 H29 . . . 119.00 no
    C25 C30 H30 . . . 120.00 no
    C29 C30 H30 . . . 120.00 no
    C28 C31 H31 . . . 119.00 no
    C32 C31 H31 . . . 119.00 no
    C31 C32 H32 . . . 121.00 no
    C33 C32 H32 . . . 121.00 no
    C32 C33 H33 . . . 119.00 no
    C34 C33 H33 . . . 119.00 no
    C27 C34 H34 . . . 119.00 no
    C33 C34 H34 . . . 119.00 no
loop_
    _geom_torsion_atom_site_label_1
    _geom_torsion_atom_site_label_2
    _geom_torsion_atom_site_label_3
    _geom_torsion_atom_site_label_4
    _geom_torsion_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    C22 O24 C25 C30 . . . . 178.8(2) no
    C25 O24 C22 O23 . . . . -173.1(2) no
    C25 O24 C22 C21 . . . . 9.3(3) no
    C22 O24 C25 C26 . . . . -1.3(4) no
    C5 N1 C2 N14 . . . . -178.9(2) no
    C10 N1 C2 N3 . . . . 179.82(18) no
    C10 N1 C2 N14 . . . . 0.3(3) no
    C5 N1 C2 N3 . . . . 0.7(2) no
    C2 N1 C10 O11 . . . . 178.1(2) no
    C2 N1 C10 C12 . . . . -1.9(3) no
    C5 N1 C10 O11 . . . . -3.0(4) no
    C2 N1 C5 C4 . . . . -0.2(2) no
    C2 N1 C5 C6 . . . . 178.2(2) no
    C10 N1 C5 C4 . . . . -179.3(2) no
    C10 N1 C5 C6 . . . . -0.9(4) no
    C5 N1 C10 C12 . . . . 177.1(2) no
    C19 N3 C2 N14 . . . . -15.4(3) no
    C2 N3 C4 C9 . . . . -178.1(2) no
    C19 N3 C4 C5 . . . . -164.93(19) no
    C2 N3 C4 C5 . . . . 0.7(2) no
    C2 N3 C19 C20 . . . . 116.5(2) no
    C4 N3 C19 C20 . . . . -80.0(2) no
    C19 N3 C2 N1 . . . . 165.06(18) no
    C19 N3 C4 C9 . . . . 16.2(4) no
    C4 N3 C2 N1 . . . . -0.8(2) no
    C4 N3 C2 N14 . . . . 178.7(2) no
    C13 N14 C2 N3 . . . . -178.0(2) no
    C2 N14 C13 C12 . . . . -1.6(3) no
    C2 N14 C13 C15 . . . . 176.5(2) no
    C13 N14 C2 N1 . . . . 1.5(3) no
    N3 C4 C9 C8 . . . . 177.6(2) no
    C5 C4 C9 C8 . . . . -1.2(4) no
    N3 C4 C5 N1 . . . . -0.3(2) no
    N3 C4 C5 C6 . . . . -178.9(2) no
    C9 C4 C5 N1 . . . . 178.7(2) no
    C9 C4 C5 C6 . . . . 0.1(4) no
    C4 C5 C6 C7 . . . . 0.6(4) no
    N1 C5 C6 C7 . . . . -177.6(2) no
    C5 C6 C7 C8 . . . . -0.3(4) no
    C6 C7 C8 C9 . . . . -0.8(5) no
    C7 C8 C9 C4 . . . . 1.5(4) no
    O11 C10 C12 C13 . . . . -178.2(3) no
    N1 C10 C12 C13 . . . . 1.7(3) no
    C10 C12 C13 C15 . . . . -178.0(2) no
    C10 C12 C13 N14 . . . . 0.0(4) no
    N14 C13 C15 F16 . . . . -68.0(3) no
    C12 C13 C15 F18 . . . . -9.0(4) no
    N14 C13 C15 F17 . . . . 49.4(3) no
    N14 C13 C15 F18 . . . . 172.8(2) no
    C12 C13 C15 F16 . . . . 110.3(3) no
    C12 C13 C15 F17 . . . . -132.3(3) no
    N3 C19 C20 C26 . . . . 160.66(18) no
    N3 C19 C20 C21 . . . . -16.8(3) no
    C19 C20 C21 C22 . . . . 177.3(2) no
    C21 C20 C26 C27 . . . . -173.5(2) no
    C19 C20 C26 C25 . . . . -169.1(2) no
    C19 C20 C26 C27 . . . . 9.1(3) no
    C26 C20 C21 C22 . . . . -0.2(3) no
    C21 C20 C26 C25 . . . . 8.3(3) no
    C20 C21 C22 O23 . . . . 174.1(3) no
    C20 C21 C22 O24 . . . . -8.6(4) no
    O24 C25 C26 C20 . . . . -7.7(3) no
    O24 C25 C26 C27 . . . . 173.9(2) no
    C30 C25 C26 C20 . . . . 172.2(2) no
    C30 C25 C26 C27 . . . . -6.2(4) no
    O24 C25 C30 C29 . . . . -177.2(3) no
    C26 C25 C30 C29 . . . . 2.9(4) no
    C20 C26 C27 C28 . . . . -173.0(2) no
    C20 C26 C27 C34 . . . . 10.4(4) no
    C25 C26 C27 C28 . . . . 5.2(3) no
    C25 C26 C27 C34 . . . . -171.4(2) no
    C26 C27 C28 C29 . . . . -1.2(3) no
    C26 C27 C28 C31 . . . . -179.8(2) no
    C34 C27 C28 C29 . . . . 175.7(2) no
    C34 C27 C28 C31 . . . . -2.9(3) no
    C26 C27 C34 C33 . . . . 179.4(2) no
    C28 C27 C34 C33 . . . . 2.7(4) no
    C27 C28 C29 C30 . . . . -2.3(4) no
    C31 C28 C29 C30 . . . . 176.3(3) no
    C27 C28 C31 C32 . . . . 1.5(4) no
    C29 C28 C31 C32 . . . . -177.1(3) no
    C28 C29 C30 C25 . . . . 1.6(4) no
    C28 C31 C32 C33 . . . . 0.3(5) no
    C31 C32 C33 C34 . . . . -0.5(5) no
    C32 C33 C34 C27 . . . . -1.1(4) no
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    _geom_hbond_publ_flag
    C21 H21 O11 2_555 0.93 2.33 3.241(3) 168 yes
