# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2018

####################################################################### 
# 
# 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_vk52iitb
_database_code_depnum_ccdc_archive 'CCDC 1817425'
_audit_update_record             
;
2018-01-16 deposited with the CCDC.
2018-07-11 downloaded from the CCDC.
;
_audit_creation_date             2018-01-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            
5,6-Diphenyl-3-(trifluoromethoxy)indazolo[2,3-a]quinoline
_chemical_name_systematic        
5,6-Diphenyl-3-(trifluoromethoxy)indazolo[2,3-a]quinoline
_chemical_formula_moiety         'C28 H17 F3 N2 O'
_chemical_formula_sum            'C28 H17 F3 N2 O1.01'
_chemical_formula_weight         454.59
_chemical_melting_point          380.15
_chemical_oxdiff_formula         C20H20N2O2F2
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'
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 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.9330(6)
_cell_length_b                   11.1848(7)
_cell_length_c                   13.1762(10)
_cell_angle_alpha                72.919(6)
_cell_angle_beta                 73.841(6)
_cell_angle_gamma                84.499(5)
_cell_volume                     1073.27(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4527
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.4300
_cell_measurement_theta_min      1.9010
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.983
_exptl_absorpt_coefficient_mu    0.104
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56637
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.7b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear greenish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.164
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1169
_diffrn_reflns_av_unetI/netI     0.0832
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            21709
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.757
_diffrn_ambient_temperature      100.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  70.00   0.50   10.00    --  -20.00   0.00 -36.00  360
  2  ω    -78.00  19.00   0.50   10.00    --  -20.00 -72.00-180.00  194
  3  ω    -89.00   7.00   0.50   10.00    --  -20.00 -72.00 -36.00  192
  4  ω    -57.50   4.00   0.50   10.00    --  -20.00  72.00 108.00  123
  5  ω    -15.00  15.00   0.50   10.00    --  -20.00  72.00-108.00   60
  6  ω   -110.00  70.00   0.50   10.00    --  -20.00   0.00  36.00  360
  7  ω    -94.50  19.00   0.50   10.00    --  -20.00 -72.00  36.00  227
  8  ω    -76.50  19.00   0.50   10.00    --  -20.00 -72.00-108.00  191
  9  ω    -43.50   1.00   0.50   10.00    --  -20.00  72.00-180.00   89
 10  ω     -9.00  21.50   0.50   10.00    --  -20.00  72.00 -36.00   61
 11  ω    -16.00  14.50   0.50   10.00    --  -20.00 -72.00 108.00   61
 12  ω   -110.00  28.50   0.50   10.00    --  -20.00   0.00-108.00  277
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0251285000
_diffrn_orient_matrix_UB_12      0.0635073000
_diffrn_orient_matrix_UB_13      -0.0171761000
_diffrn_orient_matrix_UB_21      0.0489783000
_diffrn_orient_matrix_UB_22      -0.0133808000
_diffrn_orient_matrix_UB_23      0.0397081000
_diffrn_orient_matrix_UB_31      0.0750825000
_diffrn_orient_matrix_UB_32      -0.0137916000
_diffrn_orient_matrix_UB_33      -0.0391816000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2394
_reflns_number_total             3751
_reflns_odcompleteness_completeness 91.07
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.30
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.7b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.7b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.516
_refine_diff_density_min         -0.644
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         3751
_refine_ls_number_restraints     90
_refine_ls_R_factor_all          0.1282
_refine_ls_R_factor_gt           0.0827
_refine_ls_restrained_S_all      1.112
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1078P)²+0.3744P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1973
_refine_ls_wR_factor_ref         0.2309
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C0AA-F1 \\sim C0AA-F2 \\sim C0AA-F3
 with sigma of 0.02
 O1-F2A \\sim O1-F3A \\sim F2A-F3A
 with sigma of 0.04
 C0AB-O1 \\sim C0AB-F1 \\sim C0AB-F2A \\sim C0AB-F3A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C0AA) \\sim Ueq, Uanis(C0AB) \\sim Ueq, Uanis(F2A) \\sim Ueq, Uanis(F2)
\\sim Ueq, Uanis(F3A) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F1) \\sim Ueq: with
sigma of 0.001 and sigma for terminal atoms of 0.002
4. Rigid body (RIGU) restrains
 F2, F3, F1, C0AA
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F2A, F3A, F1, C0AB
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C0AB)=Sof(F2A)=Sof(F3A)=1-FVAR(1)
 Sof(F2)=Sof(F3)=Sof(C0AA)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C12(H12), C13(H13), C15(H15), C18(H18),
 C19(H19), C20(H20), C21(H21), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
O1 O 0.2888(3) 0.8489(3) 0.6236(2) 0.0487(8) Uani 1 1 d D . . A 2
N1 N 0.7630(4) 0.4872(3) 0.5039(2) 0.0314(7) Uani 1 1 d . . . . .
N2 N 0.8730(4) 0.5052(3) 0.4008(2) 0.0367(8) Uani 1 1 d . . . . .
C1 C 0.9609(4) 0.3939(3) 0.4078(3) 0.0330(9) Uani 1 1 d . . . . .
C2 C 1.0880(5) 0.3610(4) 0.3221(3) 0.0406(10) Uani 1 1 d . . . . .
H2 H 1.125007 0.419378 0.251664 0.049 Uiso 1 1 calc R . . . .
C3 C 1.1569(5) 0.2423(4) 0.3429(3) 0.0444(10) Uani 1 1 d . . . . .
H3 H 1.242203 0.218003 0.285628 0.053 Uiso 1 1 calc R . . . .
C4 C 1.1047(5) 0.1554(4) 0.4470(3) 0.0419(10) Uani 1 1 d . . . . .
H4 H 1.155321 0.073610 0.458420 0.050 Uiso 1 1 calc R . . . .
C5 C 0.9834(5) 0.1858(4) 0.5316(3) 0.0408(10) Uani 1 1 d . . . . .
H5 H 0.949300 0.126281 0.601583 0.049 Uiso 1 1 calc R . . . .
C6 C 0.9093(4) 0.3074(3) 0.5133(3) 0.0330(9) Uani 1 1 d . . . . .
C7 C 0.7798(5) 0.3720(3) 0.5749(3) 0.0327(9) Uani 1 1 d . . . . .
C8 C 0.6719(5) 0.3418(3) 0.6855(3) 0.0328(9) Uani 1 1 d . . . . .
C9 C 0.5452(4) 0.4259(3) 0.7174(3) 0.0331(9) Uani 1 1 d . . . . .
C10 C 0.5305(4) 0.5463(3) 0.6403(3) 0.0323(8) Uani 1 1 d . . . . .
C11 C 0.6422(4) 0.5771(3) 0.5335(3) 0.0328(9) Uani 1 1 d . . . . .
C12 C 0.6351(5) 0.6945(3) 0.4592(3) 0.0373(9) Uani 1 1 d . . . . .
H12 H 0.711855 0.713133 0.387164 0.045 Uiso 1 1 calc R . . . .
C13 C 0.5169(5) 0.7825(3) 0.4908(3) 0.0386(9) Uani 1 1 d . . . . .
H13 H 0.508878 0.862248 0.440612 0.046 Uiso 1 1 calc R . . . .
C14 C 0.4091(5) 0.7537(3) 0.5971(3) 0.0384(9) Uani 1 1 d . . . . .
C15 C 0.4110(5) 0.6395(4) 0.6705(3) 0.0378(9) Uani 1 1 d . . . . .
H15 H 0.332099 0.622509 0.741874 0.045 Uiso 1 1 calc R . . . .
C17 C 0.7086(5) 0.2216(3) 0.7622(3) 0.0367(9) Uani 1 1 d . . . . .
C18 C 0.8599(5) 0.2093(4) 0.7977(3) 0.0429(10) Uani 1 1 d . . . . .
H18 H 0.938338 0.277245 0.772349 0.052 Uiso 1 1 calc R . . . .
C19 C 0.8975(6) 0.0988(4) 0.8697(3) 0.0517(11) Uani 1 1 d . . . . .
H19 H 1.001187 0.090815 0.893924 0.062 Uiso 1 1 calc R . . . .
C20 C 0.7837(7) 0.0009(4) 0.9058(4) 0.0601(13) Uani 1 1 d . . . . .
H20 H 0.808026 -0.074558 0.956356 0.072 Uiso 1 1 calc R . . . .
C21 C 0.6352(6) 0.0110(4) 0.8696(3) 0.0551(12) Uani 1 1 d . . . . .
H21 H 0.558940 -0.058123 0.893514 0.066 Uiso 1 1 calc R . . . .
C22 C 0.5965(6) 0.1212(4) 0.7985(3) 0.0441(10) Uani 1 1 d . . . . .
H22 H 0.480(5) 0.126(4) 0.773(3) 0.049(11) Uiso 1 1 d . . . . .
C23 C 0.4228(5) 0.3958(3) 0.8296(3) 0.0350(9) Uani 1 1 d . . . . .
C24 C 0.4820(5) 0.3790(4) 0.9223(3) 0.0430(10) Uani 1 1 d . . . . .
H24 H 0.603497 0.386511 0.914516 0.052 Uiso 1 1 calc R . . . .
C25 C 0.3664(6) 0.3514(4) 1.0263(3) 0.0470(11) Uani 1 1 d . . . . .
H25 H 0.408789 0.340391 1.089197 0.056 Uiso 1 1 calc R . . . .
C26 C 0.1903(6) 0.3401(4) 1.0384(3) 0.0465(11) Uani 1 1 d . . . . .
H26 H 0.110850 0.320856 1.109621 0.056 Uiso 1 1 calc R . . . .
C27 C 0.1300(5) 0.3566(4) 0.9472(3) 0.0447(10) Uani 1 1 d . . . . .
H27 H 0.008323 0.348948 0.955521 0.054 Uiso 1 1 calc R . . . .
C28 C 0.2445(5) 0.3843(4) 0.8435(3) 0.0403(10) Uani 1 1 d . . . . .
H28 H 0.200987 0.395653 0.781034 0.048 Uiso 1 1 calc R . . . .
F1 F 0.1964(3) 0.9895(2) 0.7078(2) 0.0662(8) Uani 1 1 d D U . . .
F2 F 0.4217(9) 0.8846(8) 0.7402(8) 0.054(2) Uani 0.489(15) 1 d D U P B 1
F3 F 0.1744(12) 0.7993(6) 0.7956(5) 0.053(2) Uani 0.489(15) 1 d D U P B 1
C0AA C 0.2763(13) 0.8786(9) 0.7075(10) 0.041(3) Uani 0.489(15) 1 d D U P B 1
C0AB C 0.2984(13) 0.8874(9) 0.7107(8) 0.042(3) Uani 0.511(15) 1 d D U P A 2
F2A F 0.4598(8) 0.9209(7) 0.6936(8) 0.0517(19) Uani 0.511(15) 1 d D U P A 2
F3A F 0.2478(14) 0.8062(6) 0.8095(5) 0.065(2) Uani 0.511(15) 1 d D U P A 2


_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
O1 C14 1.416(4) . ?
O1 C0AB 1.361(10) . ?
N1 N2 1.363(4) . ?
N1 C7 1.372(4) . ?
N1 C11 1.385(4) . ?
N2 C1 1.358(5) . ?
C1 C2 1.403(5) . ?
C1 C6 1.416(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.366(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.406(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.359(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.410(5) . ?
C6 C7 1.405(5) . ?
C7 C8 1.429(5) . ?
C8 C9 1.374(5) . ?
C8 C17 1.484(5) . ?
C9 C10 1.446(5) . ?
C9 C23 1.488(5) . ?
C10 C11 1.402(5) . ?
C10 C15 1.410(5) . ?
C11 C12 1.396(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.367(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.385(5) . ?
C14 C15 1.359(5) . ?
C15 H15 0.9500 . ?
C17 C18 1.386(5) . ?
C17 C22 1.385(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.383(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.373(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.373(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.379(5) . ?
C22 H22 1.06(4) . ?
C23 C24 1.383(5) . ?
C23 C28 1.388(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.386(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.375(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.371(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.379(5) . ?
C28 H28 0.9500 . ?
F1 C0AA 1.338(10) . ?
F1 C0AB 1.332(10) . ?
F2 C0AA 1.353(11) . ?
F3 C0AA 1.341(10) . ?
C0AB F2A 1.309(10) . ?
C0AB F3A 1.328(10) . ?

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
C0AB O1 C14 116.5(5) . . ?
N2 N1 C7 114.4(3) . . ?
N2 N1 C11 122.7(3) . . ?
C7 N1 C11 122.9(3) . . ?
C1 N2 N1 102.6(3) . . ?
N2 C1 C2 126.1(3) . . ?
N2 C1 C6 113.1(3) . . ?
C2 C1 C6 120.8(3) . . ?
C1 C2 H2 121.0 . . ?
C3 C2 C1 117.9(4) . . ?
C3 C2 H2 121.0 . . ?
C2 C3 H3 119.2 . . ?
C2 C3 C4 121.6(4) . . ?
C4 C3 H3 119.2 . . ?
C3 C4 H4 119.3 . . ?
C5 C4 C3 121.4(4) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 H5 120.7 . . ?
C4 C5 C6 118.7(4) . . ?
C6 C5 H5 120.7 . . ?
C5 C6 C1 119.6(3) . . ?
C7 C6 C1 104.3(3) . . ?
C7 C6 C5 136.1(4) . . ?
N1 C7 C6 105.6(3) . . ?
N1 C7 C8 119.8(3) . . ?
C6 C7 C8 134.6(3) . . ?
C7 C8 C17 117.5(3) . . ?
C9 C8 C7 119.4(3) . . ?
C9 C8 C17 123.1(3) . . ?
C8 C9 C10 119.3(3) . . ?
C8 C9 C23 121.4(3) . . ?
C10 C9 C23 119.3(3) . . ?
C11 C10 C9 120.7(3) . . ?
C11 C10 C15 117.2(3) . . ?
C15 C10 C9 121.9(3) . . ?
N1 C11 C10 117.7(3) . . ?
N1 C11 C12 120.6(3) . . ?
C12 C11 C10 121.7(3) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.6(3) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 H13 120.5 . . ?
C12 C13 C14 119.0(3) . . ?
C14 C13 H13 120.5 . . ?
C13 C14 O1 115.9(3) . . ?
C15 C14 O1 121.4(3) . . ?
C15 C14 C13 122.7(3) . . ?
C10 C15 H15 120.1 . . ?
C14 C15 C10 119.8(3) . . ?
C14 C15 H15 120.1 . . ?
C18 C17 C8 119.0(3) . . ?
C22 C17 C8 121.8(4) . . ?
C22 C17 C18 119.2(4) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.5(4) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 120.3 . . ?
C20 C19 C18 119.5(4) . . ?
C20 C19 H19 120.3 . . ?
C19 C20 H20 119.7 . . ?
C19 C20 C21 120.6(4) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 120.1(4) . . ?
C22 C21 H21 120.0 . . ?
C17 C22 H22 122(2) . . ?
C21 C22 C17 120.1(4) . . ?
C21 C22 H22 118(2) . . ?
C24 C23 C9 121.5(3) . . ?
C24 C23 C28 118.2(3) . . ?
C28 C23 C9 120.2(3) . . ?
C23 C24 H24 119.5 . . ?
C23 C24 C25 120.9(4) . . ?
C25 C24 H24 119.5 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 120.0(4) . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 120.2 . . ?
C27 C26 C25 119.7(4) . . ?
C27 C26 H26 120.2 . . ?
C26 C27 H27 119.7 . . ?
C26 C27 C28 120.5(4) . . ?
C28 C27 H27 119.7 . . ?
C23 C28 H28 119.7 . . ?
C27 C28 C23 120.7(4) . . ?
C27 C28 H28 119.7 . . ?
F1 C0AA F2 103.8(8) . . ?
F1 C0AA F3 103.2(8) . . ?
F3 C0AA F2 103.0(8) . . ?
F1 C0AB O1 105.4(7) . . ?
F2A C0AB O1 108.3(8) . . ?
F2A C0AB F1 107.7(7) . . ?
F2A C0AB F3A 109.5(8) . . ?
F3A C0AB O1 116.5(8) . . ?
F3A C0AB F1 109.0(8) . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C14 C15 C10 178.8(3) . . . . ?
N1 N2 C1 C2 178.0(3) . . . . ?
N1 N2 C1 C6 -0.6(4) . . . . ?
N1 C7 C8 C9 3.9(5) . . . . ?
N1 C7 C8 C17 -173.5(3) . . . . ?
N1 C11 C12 C13 -178.9(3) . . . . ?
N2 N1 C7 C6 -1.2(4) . . . . ?
N2 N1 C7 C8 179.9(3) . . . . ?
N2 N1 C11 C10 177.2(3) . . . . ?
N2 N1 C11 C12 -3.7(5) . . . . ?
N2 C1 C2 C3 -176.9(3) . . . . ?
N2 C1 C6 C5 177.1(3) . . . . ?
N2 C1 C6 C7 -0.1(4) . . . . ?
C1 C2 C3 C4 -0.7(6) . . . . ?
C1 C6 C7 N1 0.7(4) . . . . ?
C1 C6 C7 C8 179.4(4) . . . . ?
C2 C1 C6 C5 -1.5(5) . . . . ?
C2 C1 C6 C7 -178.7(3) . . . . ?
C2 C3 C4 C5 -0.1(6) . . . . ?
C3 C4 C5 C6 0.1(6) . . . . ?
C4 C5 C6 C1 0.7(5) . . . . ?
C4 C5 C6 C7 176.8(4) . . . . ?
C5 C6 C7 N1 -175.8(4) . . . . ?
C5 C6 C7 C8 2.9(7) . . . . ?
C6 C1 C2 C3 1.5(5) . . . . ?
C6 C7 C8 C9 -174.6(4) . . . . ?
C6 C7 C8 C17 7.9(6) . . . . ?
C7 N1 N2 C1 1.1(4) . . . . ?
C7 N1 C11 C10 -1.5(5) . . . . ?
C7 N1 C11 C12 177.6(3) . . . . ?
C7 C8 C9 C10 -3.6(5) . . . . ?
C7 C8 C9 C23 176.4(3) . . . . ?
C7 C8 C17 C18 71.0(4) . . . . ?
C7 C8 C17 C22 -108.5(4) . . . . ?
C8 C9 C10 C11 0.8(5) . . . . ?
C8 C9 C10 C15 -175.7(3) . . . . ?
C8 C9 C23 C24 65.9(5) . . . . ?
C8 C9 C23 C28 -114.4(4) . . . . ?
C8 C17 C18 C19 179.6(3) . . . . ?
C8 C17 C22 C21 179.9(4) . . . . ?
C9 C8 C17 C18 -106.3(4) . . . . ?
C9 C8 C17 C22 74.1(5) . . . . ?
C9 C10 C11 N1 1.7(5) . . . . ?
C9 C10 C11 C12 -177.4(3) . . . . ?
C9 C10 C15 C14 176.2(3) . . . . ?
C9 C23 C24 C25 179.7(3) . . . . ?
C9 C23 C28 C27 -179.9(4) . . . . ?
C10 C9 C23 C24 -114.1(4) . . . . ?
C10 C9 C23 C28 65.6(5) . . . . ?
C10 C11 C12 C13 0.2(5) . . . . ?
C11 N1 N2 C1 -177.7(3) . . . . ?
C11 N1 C7 C6 177.6(3) . . . . ?
C11 N1 C7 C8 -1.3(5) . . . . ?
C11 C10 C15 C14 -0.5(5) . . . . ?
C11 C12 C13 C14 1.3(5) . . . . ?
C12 C13 C14 O1 -179.4(3) . . . . ?
C12 C13 C14 C15 -2.6(6) . . . . ?
C13 C14 C15 C10 2.2(6) . . . . ?
C14 O1 C0AB F1 169.7(5) . . . . ?
C14 O1 C0AB F2A 54.6(8) . . . . ?
C14 O1 C0AB F3A -69.3(9) . . . . ?
C15 C10 C11 N1 178.5(3) . . . . ?
C15 C10 C11 C12 -0.6(5) . . . . ?
C17 C8 C9 C10 173.7(3) . . . . ?
C17 C8 C9 C23 -6.3(6) . . . . ?
C17 C18 C19 C20 0.1(6) . . . . ?
C18 C17 C22 C21 0.4(6) . . . . ?
C18 C19 C20 C21 1.2(7) . . . . ?
C19 C20 C21 C22 -1.7(7) . . . . ?
C20 C21 C22 C17 0.9(6) . . . . ?
C22 C17 C18 C19 -0.9(6) . . . . ?
C23 C9 C10 C11 -179.2(3) . . . . ?
C23 C9 C10 C15 4.3(5) . . . . ?
C23 C24 C25 C26 0.2(6) . . . . ?
C24 C23 C28 C27 -0.1(5) . . . . ?
C24 C25 C26 C27 -0.2(6) . . . . ?
C25 C26 C27 C28 0.1(6) . . . . ?
C26 C27 C28 C23 0.1(6) . . . . ?
C28 C23 C24 C25 0.0(6) . . . . ?
C0AB O1 C14 C13 -122.8(6) . . . . ?
C0AB O1 C14 C15 60.3(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.211
_oxdiff_exptl_absorpt_empirical_full_min 0.460
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetonitrile+Dichloromethane'
_chemical_compound_source        Synthesis
_exptl_crystal_preparation       Luminescent
