# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_08432
_database_code_depnum_ccdc_archive 'CCDC 1520619'
_audit_update_record             
;
2016-12-03 deposited with the CCDC.
2016-12-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
13-(Trifluoromethyl)benzo[4,5]imidazo[1,2-a][1,10]phenanthroline
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H20 F6 N6'
_chemical_formula_weight         674.60

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.7235(4)
_cell_length_b                   7.2386(2)
_cell_length_c                   25.4616(7)
_cell_angle_alpha                90
_cell_angle_beta                 96.401(3)
_cell_angle_gamma                90
_cell_volume                     2879.87(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.01(10)
_cell_measurement_reflns_used    9342
_cell_measurement_theta_min      2.9210
_cell_measurement_theta_max      29.2330

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_F_000             1376
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_absorpt_coefficient_mu    0.122
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.66434
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.9g (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22616
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.927
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             6501
_reflns_number_gt                5111
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.39.9g (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.9g (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.9g (Rigaku OD, 2015)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0411P)²+2.6962P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6501
_refine_ls_number_parameters     451
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0532
_refine_ls_wR_factor_ref         0.1223
_refine_ls_wR_factor_gt          0.1128
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.000
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F 0.79995(8) 1.0266(2) 0.91949(5) 0.0317(3) Uani 1 1 d . . . . .
F23 F 0.78650(8) 0.44539(19) 0.94316(5) 0.0308(3) Uani 1 1 d . . . . .
F21 F 0.91629(9) 0.3450(2) 0.95090(5) 0.0355(3) Uani 1 1 d . . . . .
F2 F 0.71076(9) 0.8079(2) 0.92743(5) 0.0367(3) Uani 1 1 d . . . . .
F22 F 0.89222(9) 0.63750(19) 0.95243(5) 0.0348(3) Uani 1 1 d . . . . .
F3 F 0.67248(9) 1.0899(2) 0.93678(5) 0.0392(4) Uani 1 1 d . . . . .
N21 N 0.89663(10) 0.5057(2) 0.71054(6) 0.0176(3) Uani 1 1 d . . . . .
N1 N 0.58593(10) 0.9939(2) 0.69378(6) 0.0180(4) Uani 1 1 d . . . . .
N31 N 1.00642(10) 0.6129(2) 0.76926(7) 0.0208(4) Uani 1 1 d . . . . .
N10 N 0.75178(10) 0.9649(2) 0.65877(7) 0.0196(4) Uani 1 1 d . . . . .
N30 N 0.71581(10) 0.4881(2) 0.67916(7) 0.0205(4) Uani 1 1 d . . . . .
N11 N 0.50720(11) 1.1257(2) 0.75387(7) 0.0225(4) Uani 1 1 d . . . . .
C10A C 0.68194(12) 0.9121(3) 0.62577(8) 0.0181(4) Uani 1 1 d . . . . .
C15A C 0.63497(12) 0.9805(3) 0.74311(8) 0.0178(4) Uani 1 1 d . . . . .
C35 C 0.79871(12) 0.4112(3) 0.78149(8) 0.0194(4) Uani 1 1 d . . . . .
H35 H 0.7531 0.3583 0.7588 0.023 Uiso 1 1 calc R U . . .
C35A C 0.86948(12) 0.4903(3) 0.76126(8) 0.0173(4) Uani 1 1 d . . . . .
C15 C 0.71098(12) 0.8897(3) 0.76142(8) 0.0184(4) Uani 1 1 d . . . . .
H15 H 0.7436 0.8261 0.7379 0.022 Uiso 1 1 calc R U . . .
C21A C 0.86104(12) 0.4568(3) 0.65923(8) 0.0168(4) Uani 1 1 d . . . . .
C22 C 0.98118(12) 0.5733(3) 0.71944(8) 0.0187(4) Uani 1 1 d . . . . .
C1A C 0.59868(12) 0.9401(3) 0.64231(8) 0.0180(4) Uani 1 1 d . . . . .
C33 C 0.86526(13) 0.4869(3) 0.86982(8) 0.0203(4) Uani 1 1 d . . . . .
C34 C 0.79760(13) 0.4129(3) 0.83577(8) 0.0200(4) Uani 1 1 d . . . . .
H34 H 0.7496 0.3625 0.8504 0.024 Uiso 1 1 calc R U . . .
C30A C 0.77062(12) 0.4342(3) 0.64452(8) 0.0181(4) Uani 1 1 d . . . . .
C14 C 0.73689(12) 0.8958(3) 0.81493(8) 0.0190(4) Uani 1 1 d . . . . .
H14 H 0.7887 0.8366 0.8283 0.023 Uiso 1 1 calc R U . . .
C13 C 0.68837(13) 0.9877(3) 0.85016(8) 0.0194(4) Uani 1 1 d . . . . .
C32 C 0.93644(13) 0.5609(3) 0.85036(8) 0.0200(4) Uani 1 1 d . . . . .
H32 H 0.9825 0.6103 0.8734 0.024 Uiso 1 1 calc R U . . .
C26A C 0.74203(13) 0.3701(3) 0.59289(8) 0.0207(4) Uani 1 1 d . . . . .
C24A C 0.91632(13) 0.4438(3) 0.61997(8) 0.0198(4) Uani 1 1 d . . . . .
C31A C 0.93854(12) 0.5609(3) 0.79580(8) 0.0182(4) Uani 1 1 d . . . . .
C23 C 1.03330(13) 0.5768(3) 0.67726(8) 0.0219(4) Uani 1 1 d . . . . .
H23 H 1.0890 0.6293 0.6824 0.026 Uiso 1 1 calc R U . . .
C6A C 0.68843(13) 0.8454(3) 0.57384(8) 0.0204(4) Uani 1 1 d . . . . .
C11A C 0.58500(12) 1.0674(3) 0.77863(8) 0.0203(4) Uani 1 1 d . . . . .
C12 C 0.61168(13) 1.0719(3) 0.83265(8) 0.0214(4) Uani 1 1 d . . . . .
H12 H 0.5782 1.1309 0.8566 0.026 Uiso 1 1 calc R U . . .
C5 C 0.53548(13) 0.8590(3) 0.55352(8) 0.0236(5) Uani 1 1 d . . . . .
H5 H 0.4859 0.8438 0.5289 0.028 Uiso 1 1 calc R U . . .
C4A C 0.52636(13) 0.9285(3) 0.60482(8) 0.0208(4) Uani 1 1 d . . . . .
C16 C 0.71756(13) 0.9796(3) 0.90768(8) 0.0237(5) Uani 1 1 d . . . . .
C6 C 0.61295(13) 0.8138(3) 0.53877(8) 0.0231(5) Uani 1 1 d . . . . .
H6 H 0.6169 0.7610 0.5050 0.028 Uiso 1 1 calc R U . . .
C2 C 0.50818(12) 1.0754(3) 0.70432(8) 0.0204(4) Uani 1 1 d . . . . .
C9 C 0.82772(13) 0.9446(3) 0.64216(8) 0.0219(4) Uani 1 1 d . . . . .
H9 H 0.8766 0.9816 0.6651 0.026 Uiso 1 1 calc R U . . .
C3 C 0.43766(13) 1.0781(3) 0.66396(8) 0.0225(4) Uani 1 1 d . . . . .
H3 H 0.3854 1.1355 0.6703 0.027 Uiso 1 1 calc R U . . .
C28 C 0.59828(13) 0.3994(3) 0.61517(9) 0.0248(5) Uani 1 1 d . . . . .
H28 H 0.5382 0.3856 0.6069 0.030 Uiso 1 1 calc R U . . .
C27 C 0.65283(13) 0.3498(3) 0.57958(8) 0.0241(5) Uani 1 1 d . . . . .
H27 H 0.6310 0.3018 0.5460 0.029 Uiso 1 1 calc R U . . .
C29 C 0.63269(13) 0.4713(3) 0.66432(9) 0.0230(4) Uani 1 1 d . . . . .
H29 H 0.5941 0.5100 0.6883 0.028 Uiso 1 1 calc R U . . .
C7 C 0.77124(13) 0.8223(3) 0.55860(8) 0.0224(4) Uani 1 1 d . . . . .
H7 H 0.7785 0.7727 0.5248 0.027 Uiso 1 1 calc R U . . .
C8 C 0.84077(13) 0.8713(3) 0.59252(8) 0.0227(4) Uani 1 1 d . . . . .
H8 H 0.8970 0.8563 0.5828 0.027 Uiso 1 1 calc R U . . .
C25 C 0.88517(14) 0.3784(3) 0.56890(8) 0.0230(4) Uani 1 1 d . . . . .
H25 H 0.9239 0.3634 0.5432 0.028 Uiso 1 1 calc R U . . .
C26 C 0.80119(14) 0.3368(3) 0.55595(8) 0.0235(5) Uani 1 1 d . . . . .
H26 H 0.7823 0.2857 0.5223 0.028 Uiso 1 1 calc R U . . .
C4 C 0.44537(13) 0.9992(3) 0.61709(8) 0.0233(4) Uani 1 1 d . . . . .
H4 H 0.3966 0.9899 0.5916 0.028 Uiso 1 1 calc R U . . .
C36 C 0.86465(14) 0.4787(3) 0.92845(9) 0.0252(5) Uani 1 1 d . . . . .
C24 C 1.00336(13) 0.5057(3) 0.63032(8) 0.0218(4) Uani 1 1 d . . . . .
H24 H 1.0403 0.4959 0.6034 0.026 Uiso 1 1 calc R U . . .


_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
F1 C16 1.341(2) . ?
F23 C36 1.346(3) . ?
F21 C36 1.349(3) . ?
F2 C16 1.349(3) . ?
F22 C36 1.350(3) . ?
F3 C16 1.344(2) . ?
N21 C21A 1.408(2) . ?
N21 C35A 1.409(3) . ?
N21 C22 1.411(2) . ?
N1 C15A 1.402(2) . ?
N1 C1A 1.403(3) . ?
N1 C2 1.410(3) . ?
N31 C22 1.318(3) . ?
N31 C31A 1.378(3) . ?
N10 C9 1.319(3) . ?
N10 C10A 1.361(3) . ?
N30 C29 1.325(3) . ?
N30 C30A 1.357(3) . ?
N11 C2 1.315(3) . ?
N11 C11A 1.378(3) . ?
C10A C6A 1.422(3) . ?
C10A C1A 1.434(3) . ?
C15A C15 1.398(3) . ?
C15A C11A 1.410(3) . ?
C35 C34 1.384(3) . ?
C35 C35A 1.400(3) . ?
C35 H35 0.9500 . ?
C35A C31A 1.414(3) . ?
C15 C14 1.378(3) . ?
C15 H15 0.9500 . ?
C21A C24A 1.399(3) . ?
C21A C30A 1.439(3) . ?
C22 C23 1.422(3) . ?
C1A C4A 1.403(3) . ?
C33 C32 1.381(3) . ?
C33 C34 1.402(3) . ?
C33 C36 1.495(3) . ?
C34 H34 0.9500 . ?
C30A C26A 1.419(3) . ?
C14 C13 1.408(3) . ?
C14 H14 0.9500 . ?
C13 C12 1.380(3) . ?
C13 C16 1.486(3) . ?
C32 C31A 1.393(3) . ?
C32 H32 0.9500 . ?
C26A C27 1.413(3) . ?
C26A C26 1.415(3) . ?
C24A C25 1.419(3) . ?
C24A C24 1.436(3) . ?
C23 C24 1.338(3) . ?
C23 H23 0.9500 . ?
C6A C7 1.410(3) . ?
C6A C6 1.422(3) . ?
C11A C12 1.393(3) . ?
C12 H12 0.9500 . ?
C5 C6 1.354(3) . ?
C5 C4A 1.422(3) . ?
C5 H5 0.9500 . ?
C4A C4 1.439(3) . ?
C6 H6 0.9500 . ?
C2 C3 1.425(3) . ?
C9 C8 1.407(3) . ?
C9 H9 0.9500 . ?
C3 C4 1.341(3) . ?
C3 H3 0.9500 . ?
C28 C27 1.363(3) . ?
C28 C29 1.407(3) . ?
C28 H28 0.9500 . ?
C27 H27 0.9500 . ?
C29 H29 0.9500 . ?
C7 C8 1.363(3) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C25 C26 1.359(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C4 H4 0.9500 . ?
C24 H24 0.9500 . ?

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
C21A N21 C35A 134.51(17) . . ?
C21A N21 C22 120.40(16) . . ?
C35A N21 C22 104.86(16) . . ?
C15A N1 C1A 134.14(17) . . ?
C15A N1 C2 105.08(16) . . ?
C1A N1 C2 120.74(16) . . ?
C22 N31 C31A 104.25(16) . . ?
C9 N10 C10A 117.89(18) . . ?
C29 N30 C30A 117.77(18) . . ?
C2 N11 C11A 104.43(17) . . ?
N10 C10A C6A 122.20(18) . . ?
N10 C10A C1A 118.64(18) . . ?
C6A C10A C1A 118.93(18) . . ?
C15 C15A N1 134.07(18) . . ?
C15 C15A C11A 120.83(18) . . ?
N1 C15A C11A 104.70(17) . . ?
C34 C35 C35A 117.57(19) . . ?
C34 C35 H35 121.2 . . ?
C35A C35 H35 121.2 . . ?
C35 C35A N21 134.76(19) . . ?
C35 C35A C31A 120.37(18) . . ?
N21 C35A C31A 104.56(16) . . ?
C14 C15 C15A 117.51(18) . . ?
C14 C15 H15 121.2 . . ?
C15A C15 H15 121.2 . . ?
C24A C21A N21 117.75(17) . . ?
C24A C21A C30A 118.75(18) . . ?
N21 C21A C30A 123.31(17) . . ?
N31 C22 N21 114.03(17) . . ?
N31 C22 C23 125.88(18) . . ?
N21 C22 C23 119.79(18) . . ?
C4A C1A N1 117.57(18) . . ?
C4A C1A C10A 119.27(18) . . ?
N1 C1A C10A 122.95(17) . . ?
C32 C33 C34 121.04(19) . . ?
C32 C33 C36 117.99(19) . . ?
C34 C33 C36 120.89(18) . . ?
C35 C34 C33 121.86(19) . . ?
C35 C34 H34 119.1 . . ?
C33 C34 H34 119.1 . . ?
N30 C30A C26A 122.50(18) . . ?
N30 C30A C21A 118.61(18) . . ?
C26A C30A C21A 118.70(18) . . ?
C15 C14 C13 121.57(19) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C12 C13 C14 121.27(19) . . ?
C12 C13 C16 119.90(18) . . ?
C14 C13 C16 118.64(18) . . ?
C33 C32 C31A 117.89(18) . . ?
C33 C32 H32 121.1 . . ?
C31A C32 H32 121.1 . . ?
C27 C26A C26 122.08(19) . . ?
C27 C26A C30A 117.36(19) . . ?
C26 C26A C30A 120.49(19) . . ?
C21A C24A C25 119.92(19) . . ?
C21A C24A C24 120.20(19) . . ?
C25 C24A C24 119.79(18) . . ?
N31 C31A C32 126.49(18) . . ?
N31 C31A C35A 112.13(17) . . ?
C32 C31A C35A 121.20(18) . . ?
C24 C23 C22 119.53(19) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C7 C6A C6 122.68(19) . . ?
C7 C6A C10A 117.42(18) . . ?
C6 C6A C10A 119.81(18) . . ?
N11 C11A C12 126.77(19) . . ?
N11 C11A C15A 111.88(18) . . ?
C12 C11A C15A 121.04(18) . . ?
C13 C12 C11A 117.69(19) . . ?
C13 C12 H12 121.2 . . ?
C11A C12 H12 121.2 . . ?
C6 C5 C4A 121.75(19) . . ?
C6 C5 H5 119.1 . . ?
C4A C5 H5 119.1 . . ?
C1A C4A C5 119.28(19) . . ?
C1A C4A C4 120.04(19) . . ?
C5 C4A C4 120.51(19) . . ?
F1 C16 F3 106.36(17) . . ?
F1 C16 F2 105.35(17) . . ?
F3 C16 F2 105.83(17) . . ?
F1 C16 C13 113.30(17) . . ?
F3 C16 C13 113.32(18) . . ?
F2 C16 C13 112.04(17) . . ?
C5 C6 C6A 120.0(2) . . ?
C5 C6 H6 120.0 . . ?
C6A C6 H6 120.0 . . ?
N11 C2 N1 113.69(17) . . ?
N11 C2 C3 126.63(19) . . ?
N1 C2 C3 119.32(18) . . ?
N10 C9 C8 123.94(19) . . ?
N10 C9 H9 118.0 . . ?
C8 C9 H9 118.0 . . ?
C4 C3 C2 119.72(19) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C27 C28 C29 118.73(19) . . ?
C27 C28 H28 120.6 . . ?
C29 C28 H28 120.6 . . ?
C28 C27 C26A 119.6(2) . . ?
C28 C27 H27 120.2 . . ?
C26A C27 H27 120.2 . . ?
N30 C29 C28 123.8(2) . . ?
N30 C29 H29 118.1 . . ?
C28 C29 H29 118.1 . . ?
C8 C7 C6A 119.67(19) . . ?
C8 C7 H7 120.2 . . ?
C6A C7 H7 120.2 . . ?
C7 C8 C9 118.73(19) . . ?
C7 C8 H8 120.6 . . ?
C9 C8 H8 120.6 . . ?
C26 C25 C24A 121.55(19) . . ?
C26 C25 H25 119.2 . . ?
C24A C25 H25 119.2 . . ?
C25 C26 C26A 119.60(19) . . ?
C25 C26 H26 120.2 . . ?
C26A C26 H26 120.2 . . ?
C3 C4 C4A 120.99(19) . . ?
C3 C4 H4 119.5 . . ?
C4A C4 H4 119.5 . . ?
F23 C36 F21 106.19(17) . . ?
F23 C36 F22 106.49(17) . . ?
F21 C36 F22 105.76(17) . . ?
F23 C36 C33 113.13(18) . . ?
F21 C36 C33 112.40(18) . . ?
F22 C36 C33 112.32(18) . . ?
C23 C24 C24A 121.14(19) . . ?
C23 C24 H24 119.4 . . ?
C24A C24 H24 119.4 . . ?

_refine_diff_density_max         0.382
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.053

