# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 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_zhu00010
_database_code_depnum_ccdc_archive 'CCDC 1511130'
_audit_update_record             
;
2016-10-22 deposited with the CCDC.
2018-03-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        'zhu00010 '
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H22 F N3'
_chemical_formula_weight         419.49

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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'P2(1)2(1)2(1) '

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

_cell_length_a                   8.7593(18)
_cell_length_b                   13.386(4)
_cell_length_c                   19.541(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2291.2(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7416
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      25.99

_exptl_crystal_description       Rodlike
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             880
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.9854
_exptl_absorpt_correction_T_max  0.9869
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16322
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_av_sigmaI/netI    0.0168
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.84
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4029
_reflns_number_gt                3564
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0538P)²+0.3840P] 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_coef       0.0035(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.7(14)
_refine_ls_number_reflns         4029
_refine_ls_number_parameters     291
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0395
_refine_ls_wR_factor_ref         0.1106
_refine_ls_wR_factor_gt          0.1048
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.9269(2) 0.54824(14) -0.10205(10) 0.0549(5) Uani 1 1 d . . .
C2 C 0.8379(3) 0.55693(17) -0.16096(11) 0.0654(6) Uani 1 1 d . . .
H2 H 0.8109 0.6195 -0.1778 0.078 Uiso 1 1 calc R . .
C6 C 0.9666(3) 0.45256(15) -0.07820(11) 0.0634(5) Uani 1 1 d . . .
C5 C 0.9195(4) 0.36636(18) -0.11200(14) 0.0845(8) Uani 1 1 d . . .
H5 H 0.9464 0.3033 -0.0962 0.101 Uiso 1 1 calc R . .
C3 C 0.7908(3) 0.4710(2) -0.19383(13) 0.0817(7) Uani 1 1 d . . .
H3 H 0.7304 0.4759 -0.2328 0.098 Uiso 1 1 calc R . .
C4 C 0.8318(4) 0.3782(2) -0.16969(15) 0.0900(8) Uani 1 1 d . . .
H4 H 0.7990 0.3217 -0.1932 0.108 Uiso 1 1 calc R . .
C9 C 1.0270(4) 0.3237(2) 0.06725(17) 0.1066(10) Uani 1 1 d . . .
H9A H 0.9353 0.3018 0.0438 0.128 Uiso 1 1 calc R . .
H9B H 1.0811 0.2645 0.0825 0.128 Uiso 1 1 calc R . .
C10 C 1.1270(4) 0.37964(17) 0.01680(15) 0.0840(8) Uani 1 1 d . . .
H10A H 1.2150 0.4054 0.0412 0.101 Uiso 1 1 calc R . .
H10B H 1.1641 0.3325 -0.0170 0.101 Uiso 1 1 calc R . .
C8 C 0.9836(4) 0.3807(2) 0.12594(19) 0.1129(11) Uani 1 1 d . . .
H8A H 0.9206 0.4365 0.1116 0.136 Uiso 1 1 calc R . .
H8B H 1.0744 0.4075 0.1476 0.136 Uiso 1 1 calc R . .
C7 C 0.8933(6) 0.3159(3) 0.1789(2) 0.1453(16) Uani 1 1 d . . .
H7A H 0.8071 0.2856 0.1568 0.218 Uiso 1 1 calc R . .
H7B H 0.8586 0.3576 0.2157 0.218 Uiso 1 1 calc R . .
H7C H 0.9590 0.2647 0.1968 0.218 Uiso 1 1 calc R . .
C15 C 0.9972(2) 0.72276(13) -0.05187(9) 0.0479(4) Uani 1 1 d . . .
H15 H 0.9558 0.7606 -0.0872 0.057 Uiso 1 1 calc R . .
C11 C 1.0673(2) 0.56305(14) -0.00393(10) 0.0531(5) Uani 1 1 d . . .
C16 C 1.0628(2) 0.76928(12) 0.00434(9) 0.0462(4) Uani 1 1 d . . .
C14 C 0.9940(2) 0.61887(13) -0.05494(9) 0.0475(4) Uani 1 1 d . . .
C12 C 1.1356(2) 0.60881(14) 0.05186(11) 0.0577(5) Uani 1 1 d . . .
H12 H 1.1847 0.5713 0.0853 0.069 Uiso 1 1 calc R . .
C13 C 1.1286(2) 0.71141(14) 0.05628(10) 0.0532(5) Uani 1 1 d . . .
H13 H 1.1686 0.7430 0.0947 0.064 Uiso 1 1 calc R . .
C20 C 1.0601(2) 0.87955(13) 0.00960(9) 0.0479(4) Uani 1 1 d . . .
C19 C 1.1215(2) 0.93632(13) -0.04160(10) 0.0501(4) Uani 1 1 d . . .
C17 C 1.2073(2) 0.89557(14) -0.09740(10) 0.0524(4) Uani 1 1 d . . .
C18 C 1.1030(3) 1.04243(15) -0.04374(12) 0.0669(6) Uani 1 1 d . . .
C21 C 0.9893(2) 0.92795(15) 0.06749(10) 0.0553(5) Uani 1 1 d . . .
H21 H 1.0080 0.9957 0.0737 0.066 Uiso 1 1 calc R . .
C22 C 0.8993(2) 0.88264(15) 0.11258(10) 0.0562(5) Uani 1 1 d . . .
H22 H 0.8841 0.8145 0.1065 0.067 Uiso 1 1 calc R . .
C23 C 0.8214(2) 0.92876(16) 0.17088(10) 0.0577(5) Uani 1 1 d . . .
C26 C 0.7273(3) 0.87227(19) 0.21128(11) 0.0701(6) Uani 1 1 d . . .
H26 H 0.7169 0.8045 0.2018 0.084 Uiso 1 1 calc R . .
C28 C 0.6640(3) 1.0112(2) 0.27800(11) 0.0781(7) Uani 1 1 d . . .
C27 C 0.6472(3) 0.9127(2) 0.26579(12) 0.0804(7) Uani 1 1 d . . .
H27 H 0.5841 0.8733 0.2929 0.096 Uiso 1 1 calc R . .
C24 C 0.8359(4) 1.0295(2) 0.18639(14) 0.0953(9) Uani 1 1 d . . .
H24 H 0.9000 1.0696 0.1602 0.114 Uiso 1 1 calc R . .
C25 C 0.7562(4) 1.0704(2) 0.24016(15) 0.1067(11) Uani 1 1 d . . .
H25 H 0.7656 1.1379 0.2504 0.128 Uiso 1 1 calc R . .
N1 N 1.0541(2) 0.46234(12) -0.01899(10) 0.0661(5) Uani 1 1 d . . .
N2 N 1.2785(2) 0.86621(14) -0.14215(10) 0.0702(5) Uani 1 1 d . . .
N3 N 1.0848(4) 1.12655(15) -0.04627(14) 0.1063(8) Uani 1 1 d . . .
F1 F 0.5857(2) 1.05400(15) 0.33066(7) 0.1120(6) Uani 1 1 d . . .


_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 1.395(3) . ?
C1 C6 1.407(3) . ?
C1 C14 1.445(3) . ?
C2 C3 1.380(3) . ?
C2 H2 0.9300 . ?
C6 N1 1.394(3) . ?
C6 C5 1.392(3) . ?
C5 C4 1.374(4) . ?
C5 H5 0.9300 . ?
C3 C4 1.377(4) . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C9 C8 1.429(4) . ?
C9 C10 1.517(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 N1 1.457(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C8 C7 1.565(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C15 C16 1.387(3) . ?
C15 C14 1.392(3) . ?
C15 H15 0.9300 . ?
C11 N1 1.385(2) . ?
C11 C12 1.386(3) . ?
C11 C14 1.402(3) . ?
C16 C13 1.401(3) . ?
C16 C20 1.480(2) . ?
C12 C13 1.377(3) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C20 C19 1.366(3) . ?
C20 C21 1.444(3) . ?
C19 C18 1.430(3) . ?
C19 C17 1.432(3) . ?
C17 N2 1.144(3) . ?
C18 N3 1.138(3) . ?
C21 C22 1.329(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.464(3) . ?
C22 H22 0.9300 . ?
C23 C26 1.369(3) . ?
C23 C24 1.388(3) . ?
C26 C27 1.386(3) . ?
C26 H26 0.9300 . ?
C28 C27 1.347(4) . ?
C28 C25 1.352(4) . ?
C28 F1 1.363(3) . ?
C27 H27 0.9300 . ?
C24 C25 1.375(4) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?

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 C6 119.19(19) . . ?
C2 C1 C14 134.31(19) . . ?
C6 C1 C14 106.50(18) . . ?
C3 C2 C1 118.8(2) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
N1 C6 C5 129.4(2) . . ?
N1 C6 C1 109.00(17) . . ?
C5 C6 C1 121.6(2) . . ?
C4 C5 C6 117.3(2) . . ?
C4 C5 H5 121.3 . . ?
C6 C5 H5 121.3 . . ?
C4 C3 C2 120.9(2) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C5 C4 C3 122.1(2) . . ?
C5 C4 H4 118.9 . . ?
C3 C4 H4 118.9 . . ?
C8 C9 C10 114.3(3) . . ?
C8 C9 H9A 108.7 . . ?
C10 C9 H9A 108.7 . . ?
C8 C9 H9B 108.7 . . ?
C10 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
N1 C10 C9 115.7(2) . . ?
N1 C10 H10A 108.3 . . ?
C9 C10 H10A 108.3 . . ?
N1 C10 H10B 108.3 . . ?
C9 C10 H10B 108.3 . . ?
H10A C10 H10B 107.4 . . ?
C9 C8 C7 111.7(3) . . ?
C9 C8 H8A 109.3 . . ?
C7 C8 H8A 109.3 . . ?
C9 C8 H8B 109.3 . . ?
C7 C8 H8B 109.3 . . ?
H8A C8 H8B 107.9 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C16 C15 C14 119.40(17) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
N1 C11 C12 129.30(18) . . ?
N1 C11 C14 109.25(17) . . ?
C12 C11 C14 121.43(16) . . ?
C15 C16 C13 119.73(16) . . ?
C15 C16 C20 119.75(17) . . ?
C13 C16 C20 120.52(16) . . ?
C15 C14 C11 119.51(17) . . ?
C15 C14 C1 133.59(18) . . ?
C11 C14 C1 106.90(16) . . ?
C13 C12 C11 118.08(18) . . ?
C13 C12 H12 121.0 . . ?
C11 C12 H12 121.0 . . ?
C12 C13 C16 121.62(18) . . ?
C12 C13 H13 119.2 . . ?
C16 C13 H13 119.2 . . ?
C19 C20 C21 119.54(16) . . ?
C19 C20 C16 119.85(16) . . ?
C21 C20 C16 120.59(16) . . ?
C20 C19 C18 121.96(18) . . ?
C20 C19 C17 123.49(16) . . ?
C18 C19 C17 114.55(18) . . ?
N2 C17 C19 177.5(2) . . ?
N3 C18 C19 178.3(3) . . ?
C22 C21 C20 124.74(17) . . ?
C22 C21 H21 117.6 . . ?
C20 C21 H21 117.6 . . ?
C21 C22 C23 126.86(18) . . ?
C21 C22 H22 116.6 . . ?
C23 C22 H22 116.6 . . ?
C26 C23 C24 117.8(2) . . ?
C26 C23 C22 119.75(19) . . ?
C24 C23 C22 122.5(2) . . ?
C23 C26 C27 122.2(2) . . ?
C23 C26 H26 118.9 . . ?
C27 C26 H26 118.9 . . ?
C27 C28 C25 122.8(2) . . ?
C27 C28 F1 119.4(3) . . ?
C25 C28 F1 117.8(3) . . ?
C28 C27 C26 117.6(2) . . ?
C28 C27 H27 121.2 . . ?
C26 C27 H27 121.2 . . ?
C25 C24 C23 120.5(3) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C28 C25 C24 119.2(3) . . ?
C28 C25 H25 120.4 . . ?
C24 C25 H25 120.4 . . ?
C11 N1 C6 108.29(17) . . ?
C11 N1 C10 127.0(2) . . ?
C6 N1 C10 124.61(18) . . ?

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
C6 C1 C2 C3 0.4(3) . . . . ?
C14 C1 C2 C3 -179.2(2) . . . . ?
C2 C1 C6 N1 -179.61(18) . . . . ?
C14 C1 C6 N1 0.1(2) . . . . ?
C2 C1 C6 C5 0.1(3) . . . . ?
C14 C1 C6 C5 179.8(2) . . . . ?
N1 C6 C5 C4 179.4(2) . . . . ?
C1 C6 C5 C4 -0.3(4) . . . . ?
C1 C2 C3 C4 -0.8(4) . . . . ?
C6 C5 C4 C3 -0.1(4) . . . . ?
C2 C3 C4 C5 0.6(4) . . . . ?
C8 C9 C10 N1 -67.4(4) . . . . ?
C10 C9 C8 C7 -174.8(3) . . . . ?
C14 C15 C16 C13 1.8(3) . . . . ?
C14 C15 C16 C20 -177.06(16) . . . . ?
C16 C15 C14 C11 -4.9(3) . . . . ?
C16 C15 C14 C1 174.80(19) . . . . ?
N1 C11 C14 C15 -177.68(17) . . . . ?
C12 C11 C14 C15 3.8(3) . . . . ?
N1 C11 C14 C1 2.5(2) . . . . ?
C12 C11 C14 C1 -175.96(18) . . . . ?
C2 C1 C14 C15 -1.7(4) . . . . ?
C6 C1 C14 C15 178.7(2) . . . . ?
C2 C1 C14 C11 178.1(2) . . . . ?
C6 C1 C14 C11 -1.6(2) . . . . ?
N1 C11 C12 C13 -177.7(2) . . . . ?
C14 C11 C12 C13 0.5(3) . . . . ?
C11 C12 C13 C16 -3.7(3) . . . . ?
C15 C16 C13 C12 2.6(3) . . . . ?
C20 C16 C13 C12 -178.52(18) . . . . ?
C15 C16 C20 C19 -56.6(3) . . . . ?
C13 C16 C20 C19 124.5(2) . . . . ?
C15 C16 C20 C21 121.6(2) . . . . ?
C13 C16 C20 C21 -57.3(3) . . . . ?
C21 C20 C19 C18 -7.2(3) . . . . ?
C16 C20 C19 C18 171.06(19) . . . . ?
C21 C20 C19 C17 173.49(19) . . . . ?
C16 C20 C19 C17 -8.3(3) . . . . ?
C20 C19 C17 N2 -153(5) . . . . ?
C18 C19 C17 N2 28(5) . . . . ?
C20 C19 C18 N3 -86(9) . . . . ?
C17 C19 C18 N3 94(9) . . . . ?
C19 C20 C21 C22 165.3(2) . . . . ?
C16 C20 C21 C22 -12.9(3) . . . . ?
C20 C21 C22 C23 -178.1(2) . . . . ?
C21 C22 C23 C26 177.5(2) . . . . ?
C21 C22 C23 C24 -0.9(4) . . . . ?
C24 C23 C26 C27 0.5(4) . . . . ?
C22 C23 C26 C27 -178.0(2) . . . . ?
C25 C28 C27 C26 -0.9(4) . . . . ?
F1 C28 C27 C26 179.2(2) . . . . ?
C23 C26 C27 C28 0.3(4) . . . . ?
C26 C23 C24 C25 -0.8(4) . . . . ?
C22 C23 C24 C25 177.6(3) . . . . ?
C27 C28 C25 C24 0.6(5) . . . . ?
F1 C28 C25 C24 -179.6(3) . . . . ?
C23 C24 C25 C28 0.3(5) . . . . ?
C12 C11 N1 C6 175.8(2) . . . . ?
C14 C11 N1 C6 -2.5(2) . . . . ?
C12 C11 N1 C10 -8.4(4) . . . . ?
C14 C11 N1 C10 173.2(2) . . . . ?
C5 C6 N1 C11 -178.2(2) . . . . ?
C1 C6 N1 C11 1.4(2) . . . . ?
C5 C6 N1 C10 5.9(4) . . . . ?
C1 C6 N1 C10 -174.4(2) . . . . ?
C9 C10 N1 C11 100.4(3) . . . . ?
C9 C10 N1 C6 -84.5(3) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.292
_refine_diff_density_min         -0.149
_refine_diff_density_rms         0.026
####################################################################### 
# 
# 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_A
_database_code_depnum_ccdc_archive 'CCDC 1576277'
_audit_update_record             
;
2017-09-25 deposited with the CCDC.
2018-03-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        3O
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H22 F N3'
_chemical_formula_weight         419.48

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                   12.758(5)
_cell_length_b                   14.223(5)
_cell_length_c                   12.808(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.522(4)
_cell_angle_gamma                90
_cell_volume                     2319.8(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5747
_cell_measurement_theta_min      2.61
_cell_measurement_theta_max      25.96

_exptl_crystal_description       bulk
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_F_000             880
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    0.077
_shelx_estimated_absorpt_T_min   0.986
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16199
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.599
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.973
_reflns_number_total             4073
_reflns_number_gt                3229
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (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)+(0.1732P)²+1.7233P] 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         4073
_refine_ls_number_parameters     290
_refine_ls_number_restraints     23
_refine_ls_R_factor_all          0.1019
_refine_ls_R_factor_gt           0.0879
_refine_ls_wR_factor_ref         0.2873
_refine_ls_wR_factor_gt          0.2700
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.253
_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
C13 C 0.5108(2) 0.12073(19) 0.7155(2) 0.0402(7) Uani 1 1 d . . . . .
C5 C 0.6762(2) 0.1970(2) 0.7866(2) 0.0414(7) Uani 1 1 d . . . . .
H5 H 0.6369 0.2429 0.8181 0.050 Uiso 1 1 calc R U . . .
C14 C 0.4604(2) 0.1095(2) 0.6186(2) 0.0436(7) Uani 1 1 d . . . . .
C19 C 0.4312(2) 0.1334(2) 1.0005(2) 0.0477(8) Uani 1 1 d . . . . .
C18 C 0.4884(2) 0.1223(2) 0.9060(2) 0.0452(7) Uani 1 1 d . . . . .
H18 H 0.5599 0.1100 0.9157 0.054 Uiso 1 1 calc R U . . .
C6 C 0.7845(2) 0.1984(2) 0.7978(2) 0.0420(7) Uani 1 1 d . . . . .
C4 C 0.6262(2) 0.1252(2) 0.7271(2) 0.0418(7) Uani 1 1 d . . . . .
C1 C 0.8437(2) 0.1272(2) 0.7518(2) 0.0463(7) Uani 1 1 d . . . . .
C17 C 0.4493(2) 0.1279(2) 0.8073(2) 0.0450(7) Uani 1 1 d . . . . .
H17 H 0.3774 0.1371 0.7961 0.054 Uiso 1 1 calc R U . . .
N1 N 0.94948(19) 0.1445(2) 0.7751(2) 0.0527(7) Uani 1 1 d . . . . .
C16 C 0.5135(3) 0.1158(2) 0.5235(2) 0.0490(8) Uani 1 1 d . . . . .
C3 C 0.6869(2) 0.0561(2) 0.6808(2) 0.0474(7) Uani 1 1 d . . . . .
H3 H 0.6532 0.0094 0.6404 0.057 Uiso 1 1 calc R U . . .
C7 C 0.8589(2) 0.2604(2) 0.8538(2) 0.0449(7) Uani 1 1 d . . . . .
C2 C 0.7950(2) 0.0555(2) 0.6934(3) 0.0518(8) Uani 1 1 d . . . . .
H2 H 0.8342 0.0085 0.6637 0.062 Uiso 1 1 calc R U . . .
F1 F 0.2816(2) 0.1731(2) 1.2726(2) 0.0962(9) Uani 1 1 d . . . . .
C12 C 0.9592(2) 0.2245(2) 0.8381(2) 0.0491(8) Uani 1 1 d . . . . .
C20 C 0.4848(3) 0.1251(2) 1.0977(3) 0.0551(8) Uani 1 1 d . . . . .
H20 H 0.5561 0.1107 1.1013 0.066 Uiso 1 1 calc R U . . .
C15 C 0.3502(2) 0.0937(2) 0.6053(3) 0.0516(8) Uani 1 1 d . . . . .
N2 N 0.5514(3) 0.1226(3) 0.4451(2) 0.0682(9) Uani 1 1 d . . . . .
C21 C 0.4343(3) 0.1379(3) 1.1895(3) 0.0650(10) Uani 1 1 d . . . . .
H21 H 0.4708 0.1323 1.2543 0.078 Uiso 1 1 calc R U . . .
N3 N 0.2608(2) 0.0801(3) 0.5937(3) 0.0798(10) Uani 1 1 d . . . . .
C24 C 0.3252(3) 0.1556(3) 0.9985(3) 0.0684(11) Uani 1 1 d . . . . .
H24 H 0.2875 0.1626 0.9345 0.082 Uiso 1 1 calc R U . . .
C8 C 0.8476(3) 0.3402(3) 0.9146(3) 0.0565(9) Uani 1 1 d . . . . .
H8 H 0.7814 0.3643 0.9253 0.068 Uiso 1 1 calc R U . . .
C10 C 1.0361(3) 0.3465(3) 0.9427(3) 0.0698(11) Uani 1 1 d . . . . .
H10 H 1.0951 0.3760 0.9738 0.084 Uiso 1 1 calc R U . . .
C22 C 0.3306(3) 0.1585(3) 1.1825(3) 0.0658(10) Uani 1 1 d . . . . .
C9 C 0.9377(3) 0.3831(3) 0.9590(3) 0.0661(10) Uani 1 1 d . . . . .
H9 H 0.9319 0.4367 0.9998 0.079 Uiso 1 1 calc R U . . .
C11 C 1.0495(3) 0.2681(3) 0.8822(3) 0.0636(10) Uani 1 1 d . . . . .
H11 H 1.1160 0.2450 0.8711 0.076 Uiso 1 1 calc R U . . .
C25 C 1.0366(3) 0.0854(4) 0.7482(4) 0.0863(14) Uani 1 1 d . U . . .
H25A H 1.0975 0.1243 0.7377 0.104 Uiso 1 1 calc R U . . .
H25B H 1.0182 0.0525 0.6833 0.104 Uiso 1 1 calc R U . . .
C23 C 0.2741(3) 0.1675(3) 1.0903(3) 0.0779(12) Uani 1 1 d . . . . .
H23 H 0.2028 0.1814 1.0884 0.093 Uiso 1 1 calc R U . . .
C26 C 1.0649(6) 0.0098(6) 0.8401(5) 0.157(3) Uani 1 1 d D U . . .
H26A H 1.0701 0.0442 0.9056 0.189 Uiso 1 1 calc R U . . .
H26B H 1.0051 -0.0321 0.8430 0.189 Uiso 1 1 calc DR U . . .
C27 C 1.1514(7) -0.0446(7) 0.8378(7) 0.178(3) Uani 1 1 d D U . . .
H27A H 1.2150 -0.0092 0.8558 0.214 Uiso 1 1 calc R U . . .
H27B H 1.1567 -0.0742 0.7701 0.214 Uiso 1 1 calc DR U . . .
C28 C 1.1286(12) -0.1160(7) 0.9220(8) 0.232(5) Uani 1 1 d . U . . .
H28A H 1.1429 -0.0883 0.9898 0.348 Uiso 1 1 calc R U . . .
H28B H 1.1724 -0.1703 0.9151 0.348 Uiso 1 1 calc R U . . .
H28C H 1.0561 -0.1344 0.9143 0.348 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
C13 C14 1.371(4) . ?
C13 C17 1.456(4) . ?
C13 C4 1.472(4) . ?
C5 C6 1.381(4) . ?
C5 C4 1.404(4) . ?
C5 H5 0.9300 . ?
C14 C15 1.424(4) . ?
C14 C16 1.433(5) . ?
C19 C24 1.387(5) . ?
C19 C20 1.389(5) . ?
C19 C18 1.460(4) . ?
C18 C17 1.332(4) . ?
C18 H18 0.9300 . ?
C6 C1 1.414(4) . ?
C6 C7 1.452(4) . ?
C4 C3 1.405(4) . ?
C1 N1 1.386(4) . ?
C1 C2 1.389(5) . ?
C17 H17 0.9300 . ?
N1 C12 1.396(4) . ?
N1 C25 1.452(5) . ?
C16 N2 1.145(4) . ?
C3 C2 1.379(4) . ?
C3 H3 0.9300 . ?
C7 C8 1.389(5) . ?
C7 C12 1.404(4) . ?
C2 H2 0.9300 . ?
F1 C22 1.362(4) . ?
C12 C11 1.396(5) . ?
C20 C21 1.388(5) . ?
C20 H20 0.9300 . ?
C15 N3 1.156(4) . ?
C21 C22 1.352(6) . ?
C21 H21 0.9300 . ?
C24 C23 1.389(5) . ?
C24 H24 0.9300 . ?
C8 C9 1.391(5) . ?
C8 H8 0.9300 . ?
C10 C11 1.373(6) . ?
C10 C9 1.387(6) . ?
C10 H10 0.9300 . ?
C22 C23 1.350(6) . ?
C9 H9 0.9300 . ?
C11 H11 0.9300 . ?
C25 C26 1.619(9) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C23 H23 0.9300 . ?
C26 C27 1.350(7) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.523(13) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?

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
C14 C13 C17 119.5(3) . . ?
C14 C13 C4 120.5(3) . . ?
C17 C13 C4 120.0(2) . . ?
C6 C5 C4 119.0(3) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 H5 120.5 . . ?
C13 C14 C15 122.1(3) . . ?
C13 C14 C16 122.8(3) . . ?
C15 C14 C16 115.0(3) . . ?
C24 C19 C20 117.5(3) . . ?
C24 C19 C18 123.1(3) . . ?
C20 C19 C18 119.3(3) . . ?
C17 C18 C19 127.1(3) . . ?
C17 C18 H18 116.4 . . ?
C19 C18 H18 116.4 . . ?
C5 C6 C1 120.2(3) . . ?
C5 C6 C7 132.8(3) . . ?
C1 C6 C7 106.9(2) . . ?
C5 C4 C3 119.7(3) . . ?
C5 C4 C13 120.2(3) . . ?
C3 C4 C13 120.1(3) . . ?
N1 C1 C2 130.1(3) . . ?
N1 C1 C6 108.7(3) . . ?
C2 C1 C6 121.2(3) . . ?
C18 C17 C13 125.0(3) . . ?
C18 C17 H17 117.5 . . ?
C13 C17 H17 117.5 . . ?
C1 N1 C12 108.7(2) . . ?
C1 N1 C25 126.5(3) . . ?
C12 N1 C25 124.5(3) . . ?
N2 C16 C14 176.6(3) . . ?
C2 C3 C4 121.9(3) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
C8 C7 C12 120.3(3) . . ?
C8 C7 C6 133.3(3) . . ?
C12 C7 C6 106.4(3) . . ?
C3 C2 C1 118.0(3) . . ?
C3 C2 H2 121.0 . . ?
C1 C2 H2 121.0 . . ?
N1 C12 C11 129.7(3) . . ?
N1 C12 C7 109.2(3) . . ?
C11 C12 C7 121.1(3) . . ?
C21 C20 C19 121.3(3) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
N3 C15 C14 179.4(4) . . ?
C22 C21 C20 118.4(3) . . ?
C22 C21 H21 120.8 . . ?
C20 C21 H21 120.8 . . ?
C19 C24 C23 121.3(4) . . ?
C19 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
C7 C8 C9 118.5(3) . . ?
C7 C8 H8 120.8 . . ?
C9 C8 H8 120.8 . . ?
C11 C10 C9 122.3(3) . . ?
C11 C10 H10 118.8 . . ?
C9 C10 H10 118.8 . . ?
C23 C22 C21 123.1(3) . . ?
C23 C22 F1 118.5(4) . . ?
C21 C22 F1 118.3(4) . . ?
C10 C9 C8 120.4(4) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C10 C11 C12 117.4(3) . . ?
C10 C11 H11 121.3 . . ?
C12 C11 H11 121.3 . . ?
N1 C25 C26 110.6(4) . . ?
N1 C25 H25A 109.5 . . ?
C26 C25 H25A 109.5 . . ?
N1 C25 H25B 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 108.1 . . ?
C22 C23 C24 118.4(4) . . ?
C22 C23 H23 120.8 . . ?
C24 C23 H23 120.8 . . ?
C27 C26 C25 120.7(6) . . ?
C27 C26 H26A 107.1 . . ?
C25 C26 H26A 107.1 . . ?
C27 C26 H26B 107.1 . . ?
C25 C26 H26B 107.1 . . ?
H26A C26 H26B 106.8 . . ?
C26 C27 C28 100.1(7) . . ?
C26 C27 H27A 111.8 . . ?
C28 C27 H27A 111.8 . . ?
C26 C27 H27B 111.8 . . ?
C28 C27 H27B 111.8 . . ?
H27A C27 H27B 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

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
C17 C13 C14 C15 -7.5(4) . . . . ?
C4 C13 C14 C15 172.3(3) . . . . ?
C17 C13 C14 C16 170.5(3) . . . . ?
C4 C13 C14 C16 -9.7(4) . . . . ?
C24 C19 C18 C17 -2.6(5) . . . . ?
C20 C19 C18 C17 179.9(3) . . . . ?
C4 C5 C6 C1 -1.5(4) . . . . ?
C4 C5 C6 C7 -179.0(3) . . . . ?
C6 C5 C4 C3 0.4(4) . . . . ?
C6 C5 C4 C13 178.8(3) . . . . ?
C14 C13 C4 C5 131.4(3) . . . . ?
C17 C13 C4 C5 -48.8(4) . . . . ?
C14 C13 C4 C3 -50.2(4) . . . . ?
C17 C13 C4 C3 129.6(3) . . . . ?
C5 C6 C1 N1 -179.6(3) . . . . ?
C7 C6 C1 N1 -1.5(3) . . . . ?
C5 C6 C1 C2 1.1(5) . . . . ?
C7 C6 C1 C2 179.2(3) . . . . ?
C19 C18 C17 C13 176.9(3) . . . . ?
C14 C13 C17 C18 167.6(3) . . . . ?
C4 C13 C17 C18 -12.2(5) . . . . ?
C2 C1 N1 C12 -179.0(3) . . . . ?
C6 C1 N1 C12 1.7(3) . . . . ?
C2 C1 N1 C25 -4.6(6) . . . . ?
C6 C1 N1 C25 176.1(4) . . . . ?
C5 C4 C3 C2 1.1(5) . . . . ?
C13 C4 C3 C2 -177.3(3) . . . . ?
C5 C6 C7 C8 -0.8(6) . . . . ?
C1 C6 C7 C8 -178.6(3) . . . . ?
C5 C6 C7 C12 178.5(3) . . . . ?
C1 C6 C7 C12 0.7(3) . . . . ?
C4 C3 C2 C1 -1.6(5) . . . . ?
N1 C1 C2 C3 -178.7(3) . . . . ?
C6 C1 C2 C3 0.5(5) . . . . ?
C1 N1 C12 C11 178.9(3) . . . . ?
C25 N1 C12 C11 4.4(6) . . . . ?
C1 N1 C12 C7 -1.3(3) . . . . ?
C25 N1 C12 C7 -175.8(4) . . . . ?
C8 C7 C12 N1 179.7(3) . . . . ?
C6 C7 C12 N1 0.4(3) . . . . ?
C8 C7 C12 C11 -0.4(5) . . . . ?
C6 C7 C12 C11 -179.8(3) . . . . ?
C24 C19 C20 C21 0.5(5) . . . . ?
C18 C19 C20 C21 178.1(3) . . . . ?
C19 C20 C21 C22 0.1(5) . . . . ?
C20 C19 C24 C23 -1.1(6) . . . . ?
C18 C19 C24 C23 -178.6(4) . . . . ?
C12 C7 C8 C9 0.0(5) . . . . ?
C6 C7 C8 C9 179.2(3) . . . . ?
C20 C21 C22 C23 -0.2(6) . . . . ?
C20 C21 C22 F1 -178.5(3) . . . . ?
C11 C10 C9 C8 0.7(6) . . . . ?
C7 C8 C9 C10 -0.1(6) . . . . ?
C9 C10 C11 C12 -1.1(6) . . . . ?
N1 C12 C11 C10 -179.3(3) . . . . ?
C7 C12 C11 C10 1.0(5) . . . . ?
C1 N1 C25 C26 -90.0(5) . . . . ?
C12 N1 C25 C26 83.6(5) . . . . ?
C21 C22 C23 C24 -0.4(7) . . . . ?
F1 C22 C23 C24 177.9(4) . . . . ?
C19 C24 C23 C22 1.1(7) . . . . ?
N1 C25 C26 C27 -171.7(8) . . . . ?
C25 C26 C27 C28 -167.2(8) . . . . ?

_refine_diff_density_max         1.452
_refine_diff_density_min         -0.704
_refine_diff_density_rms         0.068

_shelxl_version_number           2014-3


_exptl_crystal_recrystallization_method 'Vapour deposition'
