# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_BFPDQ
_database_code_depnum_ccdc_archive 'CCDC 2350446'
loop_
_audit_author_name
_audit_author_address
'T. P. Radhakrishnan'
;University of Hyderabad
India
;
_audit_update_record             
;
2024-04-27 deposited with the CCDC.	2024-07-19 downloaded from the CCDC.
;
_audit_creation_date             2024-04-12
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2018.12.18 svn.r3554 for Rigaku Oxford Diffraction, GUI svn.r1)
;
_chemical_formula_moiety         'C26 H22 F2 N4'
_chemical_formula_sum            'C26 H22 F2 N4'
_chemical_formula_weight         428.48
_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'

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   9.555(3)
_cell_length_b                   15.114(5)
_cell_length_c                   15.708(5)
_cell_angle_alpha                90
_cell_angle_beta                 102.466(11)
_cell_angle_gamma                90
_cell_volume                     2215.0(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9514
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.209
_cell_measurement_theta_min      2.656
_exptl_crystal_description       block
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1738 before and 0.1066 after correction. The Ratio of minimum to maximum transmission is 0.4714. The λ/2 correction factor is 0.00150.'

_exptl_crystal_colour            'pale green'
_exptl_crystal_colour_lustre     non_metallic
_exptl_crystal_colour_modifier   pale
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.2849
_exptl_crystal_F_000             896.4293
_diffrn_reflns_av_R_equivalents  0.0820
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            49181
_diffrn_reflns_theta_full        28.2514
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         1.89
_diffrn_ambient_temperature      293.0
_diffrn_measured_fraction_theta_full 0.9903
_diffrn_measured_fraction_theta_max 0.9903
_diffrn_radiation_type           'Mo K\a'
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              20
_reflns_limit_k_min              0
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                3764
_reflns_number_total             5430
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'olex 3.4'
_computing_data_reduction        'olex 3.4'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.3710
_refine_diff_density_min         -0.3164
_refine_diff_density_rms         0.0673
_refine_ls_d_res_high            0.7508
_refine_ls_d_res_low             10.7654
_refine_ls_goodness_of_fit_ref   1.0332
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    40
_refine_ls_number_parameters     289
_refine_ls_number_reflns         5430
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0554
_refine_ls_restrained_S_all      1.0332
_refine_ls_shift/su_max          0.0003
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0953P)²+0.2848P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1555
_refine_ls_wR_factor_ref         0.1718
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C5(H5a,H5b), C6(H6a,H6b), C8(H8a,H8b), C9(H9a,H9b)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), C3(H3), C2(H2a), C0aa(H0aa), C11(H11), C12(H12), C15(H15),
 C17(H17), C18(H18), C22(H22), C23(H23), C24(H24), C25(H25)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
F1 F 0.02283(14) -0.12190(11) -0.09340(10) 0.1054(5) Uani 1.000000 .
F2 F 0.60644(16) 0.72591(8) 0.20365(9) 0.0899(4) Uani 1.000000 .
N1 N 0.70432(13) 0.07096(8) 0.22333(8) 0.0421(3) Uani 1.000000 .
H1 H 0.75044(13) 0.02613(8) 0.24905(8) 0.0505(4) Uiso 1.000000 R
N2 N 0.69451(14) 0.21970(8) 0.19986(8) 0.0431(3) Uani 1.000000 .
H2 H 0.64974(14) 0.20766(8) 0.14755(8) 0.0517(4) Uiso 1.000000 R
C3 C 0.85636(15) 0.10914(9) 0.40017(9) 0.0385(3) Uani 1.000000 .
H3 H 0.78005(15) 0.07029(9) 0.39745(9) 0.0462(4) Uiso 1.000000 R
N4 N 1.15931(18) 0.09648(11) 0.70005(11) 0.0664(5) Uani 1.000000 .
N5 N 1.42842(19) 0.25590(13) 0.56536(11) 0.0740(5) Uani 1.000000 .
C1 C 0.14466(18) -0.10060(14) -0.03392(13) 0.0614(5) Uani 1.000000 .
C2 C 0.2293(2) -0.16711(12) 0.00667(11) 0.0556(5) Uani 1.000000 .
H2a H 0.2040(2) -0.22601(12) -0.00484(11) 0.0667(6) Uiso 1.000000 R
C0aa C 0.35443(18) -0.14481(11) 0.06570(10) 0.0481(4) Uani 1.000000 .
H0aa H 0.41442(18) -0.18962(11) 0.09300(10) 0.0577(5) Uiso 1.000000 R
C4 C 0.39199(17) -0.05795(10) 0.08489(10) 0.0434(4) Uani 1.000000 .
C5 C 0.52863(19) -0.03849(12) 0.15235(11) 0.0553(5) Uani 1.000000 .
H5a H 0.51348(19) -0.05421(12) 0.20955(11) 0.0664(6) Uiso 1.000000 R
H5b H 0.60479(19) -0.07584(12) 0.14055(11) 0.0664(6) Uiso 1.000000 R
C6 C 0.57610(16) 0.05530(10) 0.15427(10) 0.0439(4) Uani 1.000000 .
H6a H 0.49913(16) 0.09333(10) 0.16377(10) 0.0527(5) Uiso 1.000000 R
H6b H 0.59682(16) 0.07060(10) 0.09830(10) 0.0527(5) Uiso 1.000000 R
C7 C 0.75140(14) 0.15119(9) 0.24739(9) 0.0364(3) Uani 1.000000 .
C8 C 0.69748(17) 0.31268(10) 0.22418(10) 0.0435(4) Uani 1.000000 .
H8a H 0.60105(17) 0.33172(10) 0.22559(10) 0.0522(4) Uiso 1.000000 R
H8b H 0.75637(17) 0.31972(10) 0.28235(10) 0.0522(4) Uiso 1.000000 R
C9 C 0.7564(2) 0.37139(12) 0.16115(12) 0.0577(5) Uani 1.000000 .
H9a H 0.8597(2) 0.36470(12) 0.17186(12) 0.0693(6) Uiso 1.000000 R
H9b H 0.7166(2) 0.35258(12) 0.10181(12) 0.0693(6) Uiso 1.000000 R
C10 C 0.72013(18) 0.46707(11) 0.17111(11) 0.0500(4) Uani 1.000000 .
C11 C 0.7990(2) 0.51970(13) 0.23679(13) 0.0611(5) Uani 1.000000 .
H11 H 0.8797(2) 0.49615(13) 0.27375(13) 0.0734(6) Uiso 1.000000 R
C12 C 0.7604(2) 0.60616(13) 0.24847(14) 0.0641(5) Uani 1.000000 .
H12 H 0.8133(2) 0.64043(13) 0.29324(14) 0.0770(6) Uiso 1.000000 R
C13 C 0.6433(2) 0.64023(12) 0.19307(13) 0.0581(5) Uani 1.000000 .
C14 C 0.86383(14) 0.16082(10) 0.32756(9) 0.0368(3) Uani 1.000000 .
C15 C 0.96103(15) 0.11498(9) 0.47609(9) 0.0382(3) Uani 1.000000 .
H15 H 0.95261(15) 0.08102(9) 0.52410(9) 0.0458(4) Uiso 1.000000 R
C16 C 1.07982(15) 0.17128(9) 0.48200(9) 0.0392(3) Uani 1.000000 .
C17 C 1.08639(16) 0.22269(10) 0.40848(10) 0.0435(4) Uani 1.000000 .
H17 H 1.16354(16) 0.26074(10) 0.41054(10) 0.0521(4) Uiso 1.000000 R
C18 C 0.98084(16) 0.21794(10) 0.33327(10) 0.0423(4) Uani 1.000000 .
H18 H 0.98751(16) 0.25314(10) 0.28575(10) 0.0507(4) Uiso 1.000000 R
C19 C 1.19119(16) 0.17526(10) 0.56101(10) 0.0458(4) Uani 1.000000 .
C20 C 1.17534(17) 0.13228(11) 0.63743(11) 0.0490(4) Uani 1.000000 .
C21 C 1.32092(19) 0.22052(11) 0.56355(11) 0.0522(4) Uani 1.000000 .
C22 C 0.5622(2) 0.59191(14) 0.12705(14) 0.0699(6) Uani 1.000000 .
H22 H 0.4835(2) 0.61691(14) 0.08946(14) 0.0839(7) Uiso 1.000000 R
C23 C 0.6003(2) 0.50464(14) 0.11754(12) 0.0676(5) Uani 1.000000 .
H23 H 0.5441(2) 0.47031(14) 0.07411(12) 0.0811(7) Uiso 1.000000 R
C24 C 0.30194(18) 0.00798(12) 0.04236(12) 0.0540(4) Uani 1.000000 .
H24 H 0.32512(18) 0.06708(12) 0.05446(12) 0.0648(5) Uiso 1.000000 R
C25 C 0.17700(19) -0.01363(15) -0.01838(14) 0.0648(5) Uani 1.000000 .
H25 H 0.11731(19) 0.03041(15) -0.04751(14) 0.0777(6) Uiso 1.000000 R


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 C1 1.3645(19) . ?
F2 C13 1.361(2) . ?
N1 H1 0.8600 . ?
N1 C6 1.4696(18) . ?
N1 C7 1.3199(19) . ?
N2 H2 0.8600 . ?
N2 C7 1.3228(18) . ?
N2 C8 1.455(2) . ?
C3 H3 0.9300 . ?
C3 C14 1.397(2) . ?
C3 C15 1.3840(18) . ?
N4 C20 1.161(2) . ?
N5 C21 1.153(2) . ?
C1 C2 1.360(3) . ?
C1 C25 1.360(3) . ?
C2 H2a 0.9300 . ?
C2 C0aa 1.387(2) . ?
C0aa H0aa 0.9300 . ?
C0aa C4 1.377(2) . ?
C4 C5 1.522(2) . ?
C4 C24 1.390(2) . ?
C5 H5a 0.9700 . ?
C5 H5b 0.9700 . ?
C5 C6 1.487(2) . ?
C6 H6a 0.9700 . ?
C6 H6b 0.9700 . ?
C7 C14 1.4756(18) . ?
C8 H8a 0.9700 . ?
C8 H8b 0.9700 . ?
C8 C9 1.525(2) . ?
C9 H9a 0.9700 . ?
C9 H9b 0.9700 . ?
C9 C10 1.503(3) . ?
C10 C11 1.389(3) . ?
C10 C23 1.387(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.381(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.362(3) . ?
C13 C22 1.364(3) . ?
C14 C18 1.400(2) . ?
C15 H15 0.9300 . ?
C15 C16 1.405(2) . ?
C16 C17 1.404(2) . ?
C16 C19 1.4512(19) . ?
C17 H17 0.9300 . ?
C17 C18 1.380(2) . ?
C18 H18 0.9300 . ?
C19 C20 1.402(3) . ?
C19 C21 1.409(2) . ?
C22 H22 0.9300 . ?
C22 C23 1.385(3) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C24 C25 1.396(2) . ?
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
C6 N1 H1 118.74(8) . . ?
C7 N1 H1 118.74(8) . . ?
C7 N1 C6 122.52(12) . . ?
C7 N2 H2 115.64(8) . . ?
C8 N2 H2 115.64(7) . . ?
C8 N2 C7 128.72(12) . . ?
C14 C3 H3 119.56(8) . . ?
C15 C3 H3 119.56(9) . . ?
C15 C3 C14 120.88(13) . . ?
C2 C1 F1 118.68(17) . . ?
C25 C1 F1 118.55(18) . . ?
C25 C1 C2 122.76(15) . . ?
H2a C2 C1 120.87(10) . . ?
C0aa C2 C1 118.27(16) . . ?
C0aa C2 H2a 120.87(11) . . ?
H0aa C0aa C2 119.19(11) . . ?
C4 C0aa C2 121.62(16) . . ?
C4 C0aa H0aa 119.19(9) . . ?
C5 C4 C0aa 118.71(14) . . ?
C24 C4 C0aa 118.24(14) . . ?
C24 C4 C5 123.04(14) . . ?
H5a C5 C4 108.70(9) . . ?
H5b C5 C4 108.70(10) . . ?
H5b C5 H5a 107.6 . . ?
C6 C5 C4 114.24(13) . . ?
C6 C5 H5a 108.70(10) . . ?
C6 C5 H5b 108.70(10) . . ?
C5 C6 N1 111.75(12) . . ?
H6a C6 N1 109.27(8) . . ?
H6a C6 C5 109.27(10) . . ?
H6b C6 N1 109.27(8) . . ?
H6b C6 C5 109.27(10) . . ?
H6b C6 H6a 107.9 . . ?
N2 C7 N1 118.97(12) . . ?
C14 C7 N1 118.38(12) . . ?
C14 C7 N2 122.64(13) . . ?
H8a C8 N2 109.13(8) . . ?
H8b C8 N2 109.13(7) . . ?
H8b C8 H8a 107.9 . . ?
C9 C8 N2 112.37(14) . . ?
C9 C8 H8a 109.13(9) . . ?
C9 C8 H8b 109.13(10) . . ?
H9a C9 C8 109.32(10) . . ?
H9b C9 C8 109.32(10) . . ?
H9b C9 H9a 108.0 . . ?
C10 C9 C8 111.52(14) . . ?
C10 C9 H9a 109.32(10) . . ?
C10 C9 H9b 109.32(9) . . ?
C11 C10 C9 121.87(16) . . ?
C23 C10 C9 120.60(17) . . ?
C23 C10 C11 117.43(17) . . ?
H11 C11 C10 119.24(10) . . ?
C12 C11 C10 121.52(16) . . ?
C12 C11 H11 119.24(10) . . ?
H12 C12 C11 120.69(10) . . ?
C13 C12 C11 118.63(18) . . ?
C13 C12 H12 120.69(12) . . ?
C12 C13 F2 118.68(18) . . ?
C22 C13 F2 118.85(17) . . ?
C22 C13 C12 122.46(19) . . ?
C7 C14 C3 119.06(12) . . ?
C18 C14 C3 118.25(12) . . ?
C18 C14 C7 122.66(13) . . ?
H15 C15 C3 119.38(9) . . ?
C16 C15 C3 121.23(13) . . ?
C16 C15 H15 119.38(8) . . ?
C17 C16 C15 117.35(12) . . ?
C19 C16 C15 120.94(14) . . ?
C19 C16 C17 121.71(13) . . ?
H17 C17 C16 119.29(8) . . ?
C18 C17 C16 121.41(14) . . ?
C18 C17 H17 119.29(9) . . ?
C17 C18 C14 120.86(14) . . ?
H18 C18 C14 119.57(8) . . ?
H18 C18 C17 119.57(9) . . ?
C20 C19 C16 121.23(14) . . ?
C21 C19 C16 121.50(15) . . ?
C21 C19 C20 117.25(13) . . ?
C19 C20 N4 178.63(17) . . ?
C19 C21 N5 178.6(2) . . ?
H22 C22 C13 120.91(11) . . ?
C23 C22 C13 118.19(17) . . ?
C23 C22 H22 120.91(11) . . ?
C22 C23 C10 121.74(17) . . ?
H23 C23 C10 119.13(11) . . ?
H23 C23 C22 119.13(11) . . ?
H24 C24 C4 119.67(9) . . ?
C25 C24 C4 120.66(16) . . ?
C25 C24 H24 119.67(11) . . ?
C24 C25 C1 118.44(17) . . ?
H25 C25 C1 120.78(11) . . ?
H25 C25 C24 120.78(11) . . ?


loop_
_atom_type.symbol
_atom_type.scat_dispersion_real
_atom_type.scat_dispersion_imag
_atom_type.scat_Cromer_Mann_a1
_atom_type.scat_Cromer_Mann_a2
_atom_type.scat_Cromer_Mann_a3
_atom_type.scat_Cromer_Mann_a4
_atom_type.scat_Cromer_Mann_b1
_atom_type.scat_Cromer_Mann_b2
_atom_type.scat_Cromer_Mann_b3
_atom_type.scat_Cromer_Mann_b4
_atom_type.scat_Cromer_Mann_c
_atom_type.scat_source
_atom_type.scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.01794 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.277599990368
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_name_systematic        
7,7-bis((4-fluorophenyl)ethylamino)-8,8-dicyanoquinodimethane
_chemical_melting_point          499
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetonitrile'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_BMPDQ
_database_code_depnum_ccdc_archive 'CCDC 2350461'
loop_
_audit_author_name
_audit_author_address
'T. P. Radhakrishnan'
;University of Hyderabad
India
;
_audit_update_record             
;
2024-04-23 deposited with the CCDC.	2024-07-19 downloaded from the CCDC.
;
_audit_creation_date             2024-01-26
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2018.12.18 svn.r3554 for Rigaku Oxford Diffraction, GUI svn.r1)
;
_chemical_formula_moiety         'C20 H24 N4'
_chemical_formula_sum            'C20 H24 N4'
_chemical_formula_weight         320.43
_chemical_oxdiff_formula         'C H N O'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z-1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z-1/2

_symmetry_Int_Tables_number      15
_cell_length_a                   13.2460(12)
_cell_length_b                   11.8421(9)
_cell_length_c                   11.3670(12)
_cell_angle_alpha                90
_cell_angle_beta                 97.842(9)
_cell_angle_gamma                90
_cell_volume                     1766.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1372
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      20.7010
_cell_measurement_theta_min      2.7880
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_lustre     non
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.2049
_exptl_crystal_description       block
_exptl_crystal_F_000             688.0
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_diffrn_reflns_av_R_equivalents  0.1673
_diffrn_reflns_av_unetI/netI     0.1369
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8802
_diffrn_reflns_theta_full        25.0240
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.81
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.9789
_diffrn_measured_fraction_theta_max 0.9789
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -37.00  22.00   0.50    5.00    --  -14.97 -94.00 -60.00  118
  2  ω     11.00  70.00   0.50    5.00    --   16.22-125.00 -30.00  118
  3  ω    -20.00   6.00   0.50    5.00    --   16.22 -94.00 -60.00   52
  4  ω    -87.00  16.00   0.50    5.00    --  -14.97 -74.00 -53.00  206
  5  ω    -37.00  22.00   0.50    5.00    --  -14.97 -94.00  30.00  118
  6  ω    -37.00  22.00   0.50    5.00    --  -14.97 -94.00  90.00  118
  7  ω    -41.00  35.00   0.50    5.00    --   16.22 -30.00 120.00  152
  8  ω    -45.00  57.00   0.50    5.00    --  -14.97  74.00  74.00  204
  9  ω    -37.00  22.00   0.50    5.00    --  -14.97 -94.00-150.00  118
 10  ω     11.00  70.00   0.50    5.00    --   16.22-125.00-180.00  118
 11  ω    -39.00 -13.00   0.50    5.00    --  -14.97 -61.00-150.00   52
 12  ω    -83.00 -54.00   0.50    5.00    --  -14.97 -61.00-150.00   58
 13  ω    -83.00 -20.50   0.50    5.00    --  -14.97 -61.00-150.00  125
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0322401000
_diffrn_orient_matrix_UB_12      -0.0480751000
_diffrn_orient_matrix_UB_13      -0.0037891000
_diffrn_orient_matrix_UB_21      0.0130208000
_diffrn_orient_matrix_UB_22      -0.0091054000
_diffrn_orient_matrix_UB_23      0.0618684000
_diffrn_orient_matrix_UB_31      -0.0414154000
_diffrn_orient_matrix_UB_32      0.0345251000
_diffrn_orient_matrix_UB_33      0.0111507000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              13
_reflns_limit_l_min              0
_reflns_number_gt                655
_reflns_number_total             1563
_reflns_odcompleteness_completeness 99.47
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.3511
_refine_diff_density_min         -0.3826
_refine_diff_density_rms         0.0961
_refine_ls_d_res_high            0.8401
_refine_ls_d_res_low             7.2590
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   0.9692
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    19
_refine_ls_number_parameters     113
_refine_ls_number_reflns         1532
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1516
_refine_ls_R_factor_gt           0.0684
_refine_ls_restrained_S_all      0.9692
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0787P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1548
_refine_ls_wR_factor_ref         0.2204
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00B(H00c)
2.b Secondary CH2 refined with riding coordinates:
 C00A(H00a,H00b), C00C(H00d,H00e), C00D(H00f,H00g)
2.c Aromatic/amide H refined with riding coordinates:
 C004(H004), C006(H006)
2.d Idealised Me refined as rotating group:
 C00E(H00h,H00i,H00j)
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
N001 N 0.5860(2) 0.1632(2) 0.2846(3) 0.0471(10) Uani 1.000000 1 . . .
C002 C 0.5 0.2190(4) 0.25 0.0415(15) Uani 1.000000 2 S T P
N003 N 0.5149(3) 0.8135(3) 0.4468(3) 0.0631(12) Uani 1.000000 1 . . .
C004 C 0.5329(3) 0.4033(3) 0.3534(3) 0.0438(11) Uani 1.000000 1 . . .
H004 H 0.5560(3) 0.3636(3) 0.4246(3) 0.0526(13) Uiso 1.000000 1 R . .
C005 C 0.5 0.5826(4) 0.25 0.0417(15) Uani 1.000000 2 S T P
C006 C 0.5326(3) 0.5192(3) 0.3548(3) 0.0428(11) Uani 1.000000 1 . . .
H006 H 0.5545(3) 0.5579(3) 0.4270(3) 0.0513(13) Uiso 1.000000 1 R . .
C007 C 0.5 0.3423(4) 0.25 0.0393(14) Uani 1.000000 2 S T P
C008 C 0.5 0.7024(4) 0.25 0.0449(15) Uani 1.000000 2 S T P
C009 C 0.5086(3) 0.7650(3) 0.3568(4) 0.0503(12) Uani 1.000000 1 . . .
C00A C 0.5910(3) 0.0489(3) 0.3408(4) 0.0538(13) Uani 1.000000 1 . . .
H00a H 0.5322(3) 0.0358(3) 0.3842(4) 0.0646(15) Uiso 1.000000 1 R . .
H00b H 0.5933(3) -0.0114(3) 0.2809(4) 0.0646(15) Uiso 1.000000 1 R . .
C00B C 0.6904(3) 0.2131(3) 0.2908(4) 0.0568(13) Uani 1.000000 1 . . .
H00c H 0.6940(3) 0.2811(3) 0.3434(4) 0.0681(16) Uiso 1.000000 1 R . .
C00C C 0.6894(3) 0.0550(4) 0.4246(4) 0.0665(14) Uani 1.000000 1 . . .
H00d H 0.6798(3) 0.0944(4) 0.4991(4) 0.0798(17) Uiso 1.000000 1 R . .
H00e H 0.7174(3) -0.0213(4) 0.4439(4) 0.0798(17) Uiso 1.000000 1 R . .
C00D C 0.7579(4) 0.1219(4) 0.3539(4) 0.0733(15) Uani 1.000000 1 . . .
H00f H 0.7859(4) 0.0728(4) 0.2957(4) 0.0879(18) Uiso 1.000000 1 R . .
H00g H 0.8152(4) 0.1560(4) 0.4072(4) 0.0879(18) Uiso 1.000000 1 R . .
C00E C 0.7143(4) 0.2483(4) 0.1740(5) 0.0928(19) Uani 1.000000 1 . . .
H00h H 0.706(3) 0.1838(9) 0.1194(10) 0.139(3) Uiso 1.000000 1 GR . .
H00i H 0.6679(17) 0.309(2) 0.1429(14) 0.139(3) Uiso 1.000000 1 GR . .
H00j H 0.7848(9) 0.275(3) 0.1816(7) 0.139(3) Uiso 1.000000 1 GR . .


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
N001 C002 1.330(4) 2_655 ?
N001 C00A 1.494(4) . ?
N001 C00B 1.497(5) . ?
C002 C007 1.460(6) . ?
N003 C009 1.166(5) . ?
C004 H004 0.9500 . ?
C004 C006 1.373(4) . ?
C004 C007 1.398(4) 2_655 ?
C005 C006 1.424(4) 2_655 ?
C005 C006 1.424(4) . ?
C005 C008 1.418(6) . ?
C006 H006 0.9500 . ?
C008 C009 1.414(5) . ?
C008 C009 1.414(5) 2_655 ?
C00A H00a 0.9900 . ?
C00A H00b 0.9900 . ?
C00A C00C 1.508(5) . ?
C00B H00c 1.0000 . ?
C00B C00D 1.518(5) . ?
C00B C00E 1.467(6) . ?
C00C H00d 0.9900 . ?
C00C H00e 0.9900 . ?
C00C C00D 1.516(6) . ?
C00D H00f 0.9900 . ?
C00D H00g 0.9900 . ?
C00E H00h 0.9800 . ?
C00E H00i 0.9800 . ?
C00E H00j 0.9800 . ?

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
C00A N001 C002 124.3(3) . 2_655 ?
C00B N001 C002 124.5(3) . 2_655 ?
C00B N001 C00A 110.6(3) . . ?
N001 C002 N001 120.4(5) . 2_655 ?
C007 C002 N001 119.8(2) . 2_655 ?
C007 C002 N001 119.8(2) . . ?
C006 C004 H004 119.2(2) . . ?
C007 C004 H004 119.2(2) 2_655 . ?
C007 C004 C006 121.7(4) 2_655 . ?
C006 C005 C006 116.4(5) 2_655 . ?
C008 C005 C006 121.8(2) . . ?
C008 C005 C006 121.8(2) . 2_655 ?
C005 C006 C004 121.3(4) . . ?
H006 C006 C004 119.4(2) . . ?
H006 C006 C005 119.4(2) . . ?
C004 C007 C002 121.1(2) 2_655 . ?
C004 C007 C002 121.1(2) . . ?
C004 C007 C004 117.7(5) . 2_655 ?
C009 C008 C005 121.6(2) . . ?
C009 C008 C005 121.6(2) 2_655 . ?
C009 C008 C009 116.8(5) 2_655 . ?
C008 C009 N003 177.8(4) . . ?
H00a C00A N001 111.3(2) . . ?
H00b C00A N001 111.3(2) . . ?
H00b C00A H00a 109.2 . . ?
C00C C00A N001 102.2(3) . . ?
C00C C00A H00a 111.3(3) . . ?
C00C C00A H00b 111.3(3) . . ?
H00c C00B N001 108.3(2) . . ?
C00D C00B N001 102.8(3) . . ?
C00D C00B H00c 108.3(3) . . ?
C00E C00B N001 112.4(4) . . ?
C00E C00B H00c 108.3(3) . . ?
C00E C00B C00D 116.3(4) . . ?
H00d C00C C00A 111.2(3) . . ?
H00e C00C C00A 111.2(2) . . ?
H00e C00C H00d 109.2 . . ?
C00D C00C C00A 102.6(4) . . ?
C00D C00C H00d 111.2(3) . . ?
C00D C00C H00e 111.2(2) . . ?
C00C C00D C00B 105.4(4) . . ?
H00f C00D C00B 110.7(3) . . ?
H00f C00D C00C 110.7(2) . . ?
H00g C00D C00B 110.7(2) . . ?
H00g C00D C00C 110.7(2) . . ?
H00g C00D H00f 108.8 . . ?
H00h C00E C00B 109.5 . . ?
H00i C00E C00B 109.5 . . ?
H00i C00E H00h 109.5 . . ?
H00j C00E C00B 109.5 . . ?
H00j C00E H00h 109.5 . . ?
H00j C00E H00i 109.5 . . ?


loop_
_atom_type.symbol
_atom_type.scat_dispersion_real
_atom_type.scat_dispersion_imag
_atom_type.scat_Cromer_Mann_a1
_atom_type.scat_Cromer_Mann_a2
_atom_type.scat_Cromer_Mann_a3
_atom_type.scat_Cromer_Mann_a4
_atom_type.scat_Cromer_Mann_b1
_atom_type.scat_Cromer_Mann_b2
_atom_type.scat_Cromer_Mann_b3
_atom_type.scat_Cromer_Mann_b4
_atom_type.scat_Cromer_Mann_c
_atom_type.scat_source
_atom_type.scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 4.876
_oxdiff_exptl_absorpt_empirical_full_min 0.500
_chemical_name_systematic        
7,7-bis(2-methylpyrrolidino)-8,8-dicyanoquinodimethane
_chemical_melting_point          619
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetonitrile'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_BFPDQ_HOAc_treated
_database_code_depnum_ccdc_archive 'CCDC 2350467'
loop_
_audit_author_name
_audit_author_address
'T. P. Radhakrishnan'
;University of Hyderabad
India
;
_audit_update_record             
;
2024-04-27 deposited with the CCDC.	2024-07-19 downloaded from the CCDC.
;
_audit_creation_date             2024-04-12
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2018.12.18 svn.r3554 for Rigaku Oxford Diffraction, GUI svn.r1)
;
_chemical_formula_moiety         'C26 H22 F2 N4'
_chemical_formula_sum            'C26 H22 F2 N4'
_chemical_formula_weight         428.48
_chemical_oxdiff_formula         'C H N O F'
_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'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   9.5002(4)
_cell_length_b                   15.0682(8)
_cell_length_c                   15.6698(8)
_cell_angle_alpha                90
_cell_angle_beta                 102.424(5)
_cell_angle_gamma                90
_cell_volume                     2190.62(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7487
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.2030
_cell_measurement_theta_min      2.1880
_exptl_crystal_description       cuboid
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'reddish orange'
_exptl_crystal_colour_lustre     'non metallic'
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.2991
_exptl_crystal_F_000             896.4293
_diffrn_reflns_av_R_equivalents  0.0942
_diffrn_reflns_av_unetI/netI     0.0649
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            26292
_diffrn_reflns_theta_full        27.2103
_diffrn_reflns_theta_max         27.21
_diffrn_reflns_theta_min         2.20
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      293.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.9517
_diffrn_measured_fraction_theta_max 0.9517
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                2496
_reflns_number_total             4651
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.3192
_refine_diff_density_min         -0.3468
_refine_diff_density_rms         0.0751
_refine_ls_d_res_high            0.7772
_refine_ls_d_res_low             9.2777
_refine_ls_goodness_of_fit_ref   1.1132
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    40
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4651
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1153
_refine_ls_R_factor_gt           0.0583
_refine_ls_restrained_S_all      1.1132
_refine_ls_shift/su_max          0.0025
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0841P)²+0.0241P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1435
_refine_ls_wR_factor_ref         0.1977
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00G(H00a,H00d), C00H(H00e,H00f), C00N(H00g,H00h), C00O(H00i,H00j)
2.b Aromatic/amide H refined with riding coordinates:
 N001(H001), N003(H003), C005(H005), C009(H009), C00B(H00B), C00C(H00C),
 C00K(H00K), C00M(H00M), C00P(H00P), C00R(H00R), C00T(H00T), C00U(H00U),
 C00V(H00V), C00W(H00W)
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
N001 N 0.6941(2) 0.78047(13) 0.20000(12) 0.0523(6) Uani 1.000000 .
H001 H 0.6483(2) 0.79272(13) 0.14778(12) 0.0628(7) Uiso 1.000000 R
F002 F 0.6066(2) 0.27450(12) 0.20343(13) 0.1014(7) Uani 1.000000 .
N003 N 0.7043(2) 0.92889(13) 0.22317(12) 0.0513(6) Uani 1.000000 .
H003 H 0.7506(2) 0.97374(13) 0.24925(12) 0.0615(7) Uiso 1.000000 R
F004 F 0.02297(19) 1.12259(14) -0.09311(13) 0.1165(8) Uani 1.000000 .
C005 C 0.8569(2) 0.89066(16) 0.39995(15) 0.0482(6) Uani 1.000000 .
H005 H 0.7802(2) 0.92959(16) 0.39727(15) 0.0578(7) Uiso 1.000000 R
C006 C 0.7516(2) 0.84874(17) 0.24738(15) 0.0453(6) Uani 1.000000 .
C007 C 0.8637(2) 0.83948(16) 0.32730(15) 0.0460(6) Uani 1.000000 .
C008 C 1.0803(2) 0.82856(15) 0.48190(16) 0.0481(6) Uani 1.000000 .
C009 C 0.9610(2) 0.88521(16) 0.47579(15) 0.0492(6) Uani 1.000000 .
H009 H 0.9523(2) 0.91950(16) 0.52374(15) 0.0591(8) Uiso 1.000000 R
N00A N 1.1591(3) 0.90341(17) 0.70013(16) 0.0757(8) Uani 1.000000 .
C00B C 1.0857(3) 0.77748(16) 0.40865(16) 0.0527(7) Uani 1.000000 .
H00B H 1.1630(3) 0.73906(16) 0.41070(16) 0.0632(8) Uiso 1.000000 R
C00C C 0.9806(3) 0.78205(17) 0.33353(16) 0.0530(7) Uani 1.000000 .
H00C H 0.9874(3) 0.74640(17) 0.28614(16) 0.0636(8) Uiso 1.000000 R
C00D C 1.1910(3) 0.82479(16) 0.56077(16) 0.0541(7) Uani 1.000000 .
C00E C 1.1753(3) 0.86786(18) 0.63747(19) 0.0589(7) Uani 1.000000 .
C00F C 0.3916(3) 1.05784(18) 0.08503(16) 0.0522(6) Uani 1.000000 .
C00G C 0.6974(3) 0.68743(16) 0.22399(16) 0.0530(7) Uani 1.000000 .
H00a H 0.7568(3) 0.68032(16) 0.28222(16) 0.0636(8) Uiso 1.000000 R
H00d H 0.6005(3) 0.66830(16) 0.22561(16) 0.0636(8) Uiso 1.000000 R
C00H C 0.5763(3) 0.94540(17) 0.15380(15) 0.0551(7) Uani 1.000000 .
H00e H 0.5982(3) 0.93105(17) 0.09772(15) 0.0662(8) Uiso 1.000000 R
H00f H 0.4989(3) 0.90670(17) 0.16230(15) 0.0662(8) Uiso 1.000000 R
N00I N 1.4283(3) 0.74383(18) 0.56528(17) 0.0853(8) Uani 1.000000 .
C00J C 0.7202(3) 0.53320(18) 0.17115(17) 0.0578(7) Uani 1.000000 .
C00K C 0.3539(3) 1.14463(18) 0.06535(16) 0.0575(7) Uani 1.000000 .
H00K H 0.4139(3) 1.18960(18) 0.09287(16) 0.0690(8) Uiso 1.000000 R
C00L C 1.3206(3) 0.77928(18) 0.56391(17) 0.0616(8) Uani 1.000000 .
C00M C 0.2300(3) 1.1670(2) 0.00618(18) 0.0671(8) Uani 1.000000 .
H00M H 0.2056(3) 1.2261(2) -0.00608(18) 0.0805(10) Uiso 1.000000 R
C00N C 0.5281(3) 1.03767(19) 0.15266(17) 0.0664(8) Uani 1.000000 .
H00g H 0.6047(3) 1.07571(19) 0.14174(17) 0.0797(10) Uiso 1.000000 R
H00h H 0.5119(3) 1.05248(19) 0.21003(17) 0.0797(10) Uiso 1.000000 R
C00O C 0.7559(3) 0.62867(18) 0.16112(18) 0.0679(8) Uani 1.000000 .
H00i H 0.7156(3) 0.64742(18) 0.10167(18) 0.0815(10) Uiso 1.000000 R
H00j H 0.8597(3) 0.63551(18) 0.17159(18) 0.0815(10) Uiso 1.000000 R
C00P C 0.7988(3) 0.4809(2) 0.23658(19) 0.0707(9) Uani 1.000000 .
H00P H 0.8793(3) 0.5046(2) 0.27406(19) 0.0848(10) Uiso 1.000000 R
C00Q C 0.1443(3) 1.1008(2) -0.03378(19) 0.0694(8) Uani 1.000000 .
C00R C 0.3015(3) 0.9923(2) 0.04240(17) 0.0642(8) Uani 1.000000 .
H00R H 0.3248(3) 0.9330(2) 0.05438(17) 0.0771(9) Uiso 1.000000 R
C00S C 0.6435(3) 0.3605(2) 0.1926(2) 0.0677(8) Uani 1.000000 .
C00T C 0.1767(3) 1.0138(2) -0.01805(19) 0.0739(9) Uani 1.000000 .
H00T H 0.1167(3) 0.9696(2) -0.04714(19) 0.0887(11) Uiso 1.000000 R
C00U C 0.7605(3) 0.3944(2) 0.2475(2) 0.0760(9) Uani 1.000000 .
H00U H 0.8141(3) 0.3598(2) 0.2920(2) 0.0911(11) Uiso 1.000000 R
C00V C 0.6002(3) 0.4955(2) 0.11777(19) 0.0787(9) Uani 1.000000 .
H00V H 0.5435(3) 0.5298(2) 0.07425(19) 0.0945(11) Uiso 1.000000 R
C00W C 0.5624(3) 0.4080(2) 0.1275(2) 0.0808(9) Uani 1.000000 .
H00W H 0.4833(3) 0.3828(2) 0.0900(2) 0.0970(11) Uiso 1.000000 R


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
N001 H001 0.8600 . ?
N001 C006 1.317(3) . ?
N001 C00G 1.450(3) . ?
F002 C00S 1.362(3) . ?
N003 H003 0.8600 . ?
N003 C006 1.316(3) . ?
N003 C00H 1.467(3) . ?
F004 C00Q 1.356(3) . ?
C005 H005 0.9300 . ?
C005 C007 1.388(3) . ?
C005 C009 1.375(3) . ?
C006 C007 1.465(3) . ?
C007 C00C 1.395(3) . ?
C008 C009 1.406(3) . ?
C008 C00B 1.392(3) . ?
C008 C00D 1.441(3) . ?
C009 H009 0.9300 . ?
N00A C00E 1.157(3) . ?
C00B H00B 0.9300 . ?
C00B C00C 1.372(3) . ?
C00C H00C 0.9300 . ?
C00D C00E 1.402(4) . ?
C00D C00L 1.401(4) . ?
C00F C00K 1.373(3) . ?
C00F C00N 1.519(3) . ?
C00F C00R 1.382(3) . ?
C00G H00a 0.9700 . ?
C00G H00d 0.9700 . ?
C00G C00O 1.516(4) . ?
C00H H00e 0.9700 . ?
C00H H00f 0.9700 . ?
C00H C00N 1.463(3) . ?
N00I C00L 1.150(3) . ?
C00J C00O 1.494(4) . ?
C00J C00P 1.378(4) . ?
C00J C00V 1.383(4) . ?
C00K H00K 0.9300 . ?
C00K C00M 1.374(3) . ?
C00M H00M 0.9300 . ?
C00M C00Q 1.353(4) . ?
C00N H00g 0.9700 . ?
C00N H00h 0.9700 . ?
C00O H00i 0.9700 . ?
C00O H00j 0.9700 . ?
C00P H00P 0.9300 . ?
C00P C00U 1.374(4) . ?
C00Q C00T 1.357(4) . ?
C00R H00R 0.9300 . ?
C00R C00T 1.387(3) . ?
C00S C00U 1.351(4) . ?
C00S C00W 1.345(4) . ?
C00T H00T 0.9300 . ?
C00U H00U 0.9300 . ?
C00V H00V 0.9300 . ?
C00V C00W 1.383(4) . ?
C00W H00W 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
C006 N001 H001 115.62(13) . . ?
C00G N001 H001 115.62(12) . . ?
C00G N001 C006 128.8(2) . . ?
C006 N003 H003 118.44(13) . . ?
C00H N003 H003 118.44(12) . . ?
C00H N003 C006 123.1(2) . . ?
C007 C005 H005 119.19(13) . . ?
C009 C005 H005 119.19(14) . . ?
C009 C005 C007 121.6(2) . . ?
N003 C006 N001 118.7(2) . . ?
C007 C006 N001 123.0(2) . . ?
C007 C006 N003 118.3(2) . . ?
C006 C007 C005 119.7(2) . . ?
C00C C007 C005 117.6(2) . . ?
C00C C007 C006 122.7(2) . . ?
C00B C008 C009 116.9(2) . . ?
C00D C008 C009 120.7(2) . . ?
C00D C008 C00B 122.4(2) . . ?
C008 C009 C005 121.0(2) . . ?
H009 C009 C005 119.52(14) . . ?
H009 C009 C008 119.52(14) . . ?
H00B C00B C008 118.98(13) . . ?
C00C C00B C008 122.0(2) . . ?
C00C C00B H00B 118.98(15) . . ?
C00B C00C C007 120.9(2) . . ?
H00C C00C C007 119.57(14) . . ?
H00C C00C C00B 119.57(15) . . ?
C00E C00D C008 121.6(2) . . ?
C00L C00D C008 121.5(2) . . ?
C00L C00D C00E 116.8(2) . . ?
C00D C00E N00A 178.6(3) . . ?
C00N C00F C00K 119.3(2) . . ?
C00R C00F C00K 117.9(2) . . ?
C00R C00F C00N 122.8(2) . . ?
H00a C00G N001 109.04(12) . . ?
H00d C00G N001 109.04(13) . . ?
H00d C00G H00a 107.8 . . ?
C00O C00G N001 112.7(2) . . ?
C00O C00G H00a 109.04(15) . . ?
C00O C00G H00d 109.04(14) . . ?
H00e C00H N003 109.17(13) . . ?
H00f C00H N003 109.17(13) . . ?
H00f C00H H00e 107.9 . . ?
C00N C00H N003 112.2(2) . . ?
C00N C00H H00e 109.17(15) . . ?
C00N C00H H00f 109.17(16) . . ?
C00P C00J C00O 122.0(2) . . ?
C00V C00J C00O 120.6(3) . . ?
C00V C00J C00P 117.3(3) . . ?
H00K C00K C00F 119.03(15) . . ?
C00M C00K C00F 121.9(3) . . ?
C00M C00K H00K 119.03(17) . . ?
N00I C00L C00D 178.1(3) . . ?
H00M C00M C00K 120.84(17) . . ?
C00Q C00M C00K 118.3(3) . . ?
C00Q C00M H00M 120.84(17) . . ?
C00H C00N C00F 114.6(2) . . ?
H00g C00N C00F 108.60(15) . . ?
H00g C00N C00H 108.60(16) . . ?
H00h C00N C00F 108.60(15) . . ?
H00h C00N C00H 108.60(15) . . ?
H00h C00N H00g 107.6 . . ?
C00J C00O C00G 111.8(2) . . ?
H00i C00O C00G 109.27(15) . . ?
H00i C00O C00J 109.27(14) . . ?
H00j C00O C00G 109.27(14) . . ?
H00j C00O C00J 109.27(15) . . ?
H00j C00O H00i 107.9 . . ?
H00P C00P C00J 119.34(17) . . ?
C00U C00P C00J 121.3(2) . . ?
C00U C00P H00P 119.34(16) . . ?
C00M C00Q F004 118.5(3) . . ?
C00T C00Q F004 119.0(3) . . ?
C00T C00Q C00M 122.5(2) . . ?
H00R C00R C00F 119.59(15) . . ?
C00T C00R C00F 120.8(3) . . ?
C00T C00R H00R 119.59(18) . . ?
C00U C00S F002 118.6(3) . . ?
C00W C00S F002 118.7(3) . . ?
C00W C00S C00U 122.7(3) . . ?
C00R C00T C00Q 118.5(3) . . ?
H00T C00T C00Q 120.75(16) . . ?
H00T C00T C00R 120.75(18) . . ?
C00S C00U C00P 118.9(3) . . ?
H00U C00U C00P 120.57(16) . . ?
H00U C00U C00S 120.6(2) . . ?
H00V C00V C00J 119.16(18) . . ?
C00W C00V C00J 121.7(3) . . ?
C00W C00V H00V 119.16(16) . . ?
C00V C00W C00S 118.1(3) . . ?
H00W C00W C00S 120.96(19) . . ?
H00W C00W C00V 120.96(16) . . ?


loop_
_atom_type.symbol
_atom_type.scat_dispersion_real
_atom_type.scat_dispersion_imag
_atom_type.scat_Cromer_Mann_a1
_atom_type.scat_Cromer_Mann_a2
_atom_type.scat_Cromer_Mann_a3
_atom_type.scat_Cromer_Mann_a4
_atom_type.scat_Cromer_Mann_b1
_atom_type.scat_Cromer_Mann_b2
_atom_type.scat_Cromer_Mann_b3
_atom_type.scat_Cromer_Mann_b4
_atom_type.scat_Cromer_Mann_c
_atom_type.scat_source
_atom_type.scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.01794 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.277599990368
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 4.794
_oxdiff_exptl_absorpt_empirical_full_min 0.334
_chemical_name_systematic        
'7,7-bis((4-fluorophenyl)ethylamino)-8,8-dicyanoquinodimethane (Acetic acid treated)'
_chemical_name_common            BFPDQ_Ac
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol'
_exptl_crystal_preparation       Luminescent
