# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_spbpd-ac25_29012025_auto
_database_code_depnum_ccdc_archive 'CCDC 2432617'
loop_
_audit_author_name
_audit_author_address
'Sivakumar Vaidyanathan'
;Indian Institute of Technology Hyderabad
India
;
_audit_update_record             
;
2025-03-20 deposited with the CCDC.	2025-06-12 downloaded from the CCDC.
;
_audit_creation_date             2025-03-19
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H27 F3 N2'
_chemical_formula_sum            'C42 H27 F3 N2'
_chemical_formula_weight         616.65
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N F'
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'

_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                   10.4241(4)
_cell_length_b                   12.2776(4)
_cell_length_c                   13.6303(6)
_cell_angle_alpha                90.308(3)
_cell_angle_beta                 106.497(3)
_cell_angle_gamma                105.971(3)
_cell_volume                     1601.46(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5047
_cell_measurement_temperature    298
_cell_measurement_theta_max      25.3110
_cell_measurement_theta_min      2.1140
_cell_oxdiff_angle_alpha         90.308(3)
_cell_oxdiff_angle_beta          106.497(3)
_cell_oxdiff_angle_gamma         105.971(3)
_cell_oxdiff_length_a            10.4241(4)
_cell_oxdiff_length_b            12.2776(4)
_cell_oxdiff_length_c            13.6303(6)
_cell_oxdiff_measurement_reflns_used 5047
_cell_oxdiff_volume              1601.45(10)
_shelx_estimated_absorpt_T_max   0.984
_shelx_estimated_absorpt_T_min   0.974
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37750
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.89a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_unetI/netI     0.0825
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.928
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            20935
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.928
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.118
_diffrn_reflns_theta_min         2.128
_diffrn_ambient_temperature      298
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -57.00 -31.00   0.50   75.96    --   10.00 -27.00 -89.00   52
  2  ω     20.00  46.00   0.50   75.96    --   10.00  27.00  73.00   52
  3  ω      8.00  34.00   0.50   75.96    --  -10.20  27.00  73.00   52
  4  ω    -77.00  23.00   0.50   75.96    --  -10.20 -27.00 -89.00  200
  5  ω    -14.00  99.00   0.50   75.96    --   10.00  77.00-150.00  226
  6  ω   -100.00 -75.00   0.50   75.96    --  -10.20 -82.00 -90.00   50
  7  ω    -70.00  17.00   0.50   75.96    --  -10.20 -82.00 -90.00  174
  8  ω    -28.00  15.00   0.50   75.96    --  -10.20 -77.00-180.00   86
  9  ω    -99.00  17.00   0.50   75.96    --  -10.20 -82.00 120.00  232
 10  ω    -93.00  11.00   0.50   75.96    --  -10.20 -82.00  30.00  208
 11  ω   -100.00 -49.00   0.50   75.96    --  -10.20 -77.00-180.00  102
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro II AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0669736000
_diffrn_orient_matrix_UB_12      0.0402210000
_diffrn_orient_matrix_UB_13      0.0179674000
_diffrn_orient_matrix_UB_21      0.0316984000
_diffrn_orient_matrix_UB_22      -0.0436440000
_diffrn_orient_matrix_UB_23      -0.0030697000
_diffrn_orient_matrix_UB_31      -0.0018154000
_diffrn_orient_matrix_UB_32      0.0108791000
_diffrn_orient_matrix_UB_33      -0.0513581000
_diffrn_oxdiff_digest_hkl        
;
0167388e42b900ffa6a1b45beb64931ff18885
;
_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              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3218
_reflns_number_total             6578
_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 1.171.41.89a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.89a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.89a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.156
_refine_diff_density_min         -0.174
_refine_diff_density_rms         0.036
_refine_ls_extinction_coef       0.0111(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         6578
_refine_ls_number_restraints     55
_refine_ls_R_factor_all          0.1311
_refine_ls_R_factor_gt           0.0527
_refine_ls_restrained_S_all      0.963
_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)+(0.0514P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1000
_refine_ls_wR_factor_ref         0.1207
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C41-C40B \\sim C41-C40A
 with sigma of 0.02
 F1A-F2A \\sim F2B-F3B
 with sigma of 0.02
 C42-F1A \\sim C42-F2B
 with sigma of 0.04
 C42-F2A \\sim C42-F3B
 with sigma of 0.04
 C40B-C39 \\sim C40A-C39
 with sigma of 0.02
 C40B-C42 \\sim C40A-C42
 with sigma of 0.02
 C42-F3A \\sim C42-F1B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
F1B \\sim F2B \\sim F3B \\sim C40A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C40B \\sim F3A \\sim F1A \\sim F2A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
Uanis(F1B) \\sim Ueq, Uanis(F2B) \\sim Ueq, Uanis(F3B) \\sim Ueq, Uanis(C40A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C40B) \\sim Ueq, Uanis(F3A) \\sim Ueq, Uanis(F1A) \\sim Ueq, Uanis(F2A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(H41A)=Sof(H39A)=Sof(F1B)=Sof(F2B)=Sof(F3B)=Sof(C40A)=1-FVAR(1)
 Sof(H41)=Sof(C40B)=Sof(H39)=Sof(F3A)=Sof(F1A)=Sof(F2A)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C16(H16), C20(H20), C19(H19), C1(H1), C41(H41), C41(H41A), C17(H17), C10(H10),
  C29(H29), C35(H35), C25(H25), C14(H14), C37(H37), C28(H28), C31(H31),
 C11(H11), C4(H4), C27(H27), C39(H39), C39(H39A), C2(H2), C3(H3), C12(H12),
 C38(H38), C13(H13), C26(H26), C34(H34), C33(H33), C32(H32)
;
_atom_sites_solution_hydrogens   geom
_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
N2 N 0.37040(14) 0.53625(12) 0.82506(11) 0.0385(4) Uani 1 1 d . . . . .
N1 N 0.59714(15) 0.61979(12) 0.89400(11) 0.0422(4) Uani 1 1 d . . . . .
C21 C 0.50404(19) 0.53426(15) 0.83150(14) 0.0385(5) Uani 1 1 d . . . . .
C23 C 0.52287(19) 0.67982(15) 0.93044(13) 0.0385(5) Uani 1 1 d . . . . .
C30 C 0.25463(19) 0.65171(14) 0.90172(15) 0.0395(5) Uani 1 1 d . . . . .
C15 C 0.60859(19) 0.27858(15) 0.68164(14) 0.0408(5) Uani 1 1 d . . . . .
C7 C 0.64489(18) 0.18864(15) 0.62984(15) 0.0398(5) Uani 1 1 d . . . . .
C36 C 0.24348(18) 0.45915(15) 0.76137(15) 0.0393(5) Uani 1 1 d . . . . .
C22 C 0.38207(19) 0.62935(15) 0.88947(13) 0.0381(5) Uani 1 1 d . . . . .
C6 C 0.69699(18) 0.10750(15) 0.68699(15) 0.0411(5) Uani 1 1 d . . . . .
C8 C 0.62264(18) 0.18432(15) 0.52290(15) 0.0425(5) Uani 1 1 d . . . . .
C18 C 0.53678(18) 0.44572(15) 0.77844(14) 0.0387(5) Uani 1 1 d . . . . .
C24 C 0.59919(19) 0.78218(15) 1.00250(14) 0.0396(5) Uani 1 1 d . . . . .
C9 C 0.6589(2) 0.09853(16) 0.47388(16) 0.0475(5) Uani 1 1 d . . . . .
C5 C 0.73211(19) 0.02159(16) 0.63722(17) 0.0468(5) Uani 1 1 d . . . . .
C16 C 0.49425(19) 0.25074(15) 0.71858(14) 0.0458(5) Uani 1 1 d . . . . .
H16 H 0.439888 0.175370 0.710848 0.055 Uiso 1 1 calc R U . . .
C20 C 0.68783(19) 0.39190(16) 0.69516(15) 0.0478(5) Uani 1 1 d . . . . .
H20 H 0.766049 0.412657 0.671811 0.057 Uiso 1 1 calc R U . . .
C19 C 0.65279(19) 0.47413(15) 0.74249(14) 0.0457(5) Uani 1 1 d . . . . .
H19 H 0.707377 0.549442 0.750462 0.055 Uiso 1 1 calc R U . . .
C1 C 0.71912(19) 0.10607(17) 0.79560(17) 0.0510(5) Uani 1 1 d . . . . .
H1 H 0.699064 0.161609 0.830396 0.061 Uiso 1 1 calc R U . . .
C41 C 0.2216(2) 0.44753(15) 0.65662(16) 0.0489(5) Uani 1 1 d D . . . .
H41 H 0.289517 0.487015 0.627589 0.059 Uiso 0.497(11) 1 calc R U P A 1
H41A H 0.276957 0.499908 0.625444 0.059 Uiso 0.503(11) 1 calc R U P A 2
C17 C 0.45915(19) 0.33232(15) 0.76662(14) 0.0441(5) Uani 1 1 d . . . . .
H17 H 0.382290 0.311060 0.791487 0.053 Uiso 1 1 calc R U . . .
C10 C 0.7124(2) 0.02057(17) 0.53200(18) 0.0541(6) Uani 1 1 d . . . . .
H10 H 0.736012 -0.034571 0.499580 0.065 Uiso 1 1 calc R U . . .
C29 C 0.5340(2) 0.85330(16) 1.03467(15) 0.0520(6) Uani 1 1 d . . . . .
H29 H 0.437457 0.837528 1.009294 0.062 Uiso 1 1 calc R U . . .
C35 C 0.1632(2) 0.68491(16) 0.82152(16) 0.0543(6) Uani 1 1 d . . . . .
H35 H 0.184416 0.698199 0.760050 0.065 Uiso 1 1 calc R U . . .
C40B C 0.0956(13) 0.3753(12) 0.5955(7) 0.042(3) Uani 0.497(11) 1 d D U P A 1
C25 C 0.7429(2) 0.80945(17) 1.04147(16) 0.0577(6) Uani 1 1 d . . . . .
H25 H 0.789896 0.763801 1.020437 0.069 Uiso 1 1 calc R U . . .
C14 C 0.5627(2) 0.26027(17) 0.45955(17) 0.0565(6) Uani 1 1 d . . . . .
H14 H 0.538708 0.316962 0.489543 0.068 Uiso 1 1 calc R U . . .
C37 C 0.1482(2) 0.39408(16) 0.80548(16) 0.0540(6) Uani 1 1 d . . . . .
H37 H 0.162512 0.404148 0.875854 0.065 Uiso 1 1 calc R U . . .
C28 C 0.6095(2) 0.94737(17) 1.10377(16) 0.0609(6) Uani 1 1 d . . . . .
H28 H 0.563313 0.994244 1.124012 0.073 Uiso 1 1 calc R U . . .
C31 C 0.2211(2) 0.63320(17) 0.99211(16) 0.0604(6) Uani 1 1 d . . . . .
H31 H 0.281704 0.611164 1.047321 0.072 Uiso 1 1 calc R U . . .
C11 C 0.6348(2) 0.09486(19) 0.36573(18) 0.0638(7) Uani 1 1 d . . . . .
H11 H 0.659582 0.040425 0.333335 0.077 Uiso 1 1 calc R U . . .
C4 C 0.7845(2) -0.06005(18) 0.6966(2) 0.0641(6) Uani 1 1 d . . . . .
H4 H 0.808085 -0.115600 0.664669 0.077 Uiso 1 1 calc R U . . .
C27 C 0.7513(3) 0.97211(18) 1.14262(17) 0.0690(7) Uani 1 1 d . . . . .
H27 H 0.801842 1.034881 1.189872 0.083 Uiso 1 1 calc R U . . .
C39 C 0.0105(2) 0.29886(19) 0.6410(2) 0.0663(7) Uani 1 1 d D . . . .
H39 H -0.060506 0.237639 0.601550 0.080 Uiso 0.497(11) 1 calc R U P A 1
H39A H -0.073229 0.250907 0.599045 0.080 Uiso 0.503(11) 1 calc R U P A 2
C2 C 0.7684(2) 0.02606(19) 0.84880(17) 0.0632(6) Uani 1 1 d . . . . .
H2 H 0.781015 0.027028 0.919174 0.076 Uiso 1 1 calc R U . . .
C3 C 0.8008(2) -0.05860(19) 0.7987(2) 0.0711(7) Uani 1 1 d . . . . .
H3 H 0.833558 -0.113779 0.835842 0.085 Uiso 1 1 calc R U . . .
C12 C 0.5773(3) 0.1679(2) 0.30927(19) 0.0723(7) Uani 1 1 d . . . . .
H12 H 0.562019 0.163284 0.238554 0.087 Uiso 1 1 calc R U . . .
C38 C 0.0317(2) 0.31410(18) 0.74473(19) 0.0675(7) Uani 1 1 d . . . . .
H38 H -0.033168 0.270072 0.774143 0.081 Uiso 1 1 calc R U . . .
C13 C 0.5399(2) 0.25166(19) 0.35669(18) 0.0683(7) Uani 1 1 d . . . . .
H13 H 0.499241 0.301532 0.316898 0.082 Uiso 1 1 calc R U . . .
C26 C 0.8181(2) 0.90305(19) 1.11094(18) 0.0718(7) Uani 1 1 d . . . . .
H26 H 0.914768 0.919454 1.136480 0.086 Uiso 1 1 calc R U . . .
C34 C 0.0404(2) 0.69867(19) 0.8314(2) 0.0725(7) Uani 1 1 d . . . . .
H34 H -0.020468 0.721360 0.776823 0.087 Uiso 1 1 calc R U . . .
C33 C 0.0080(2) 0.6791(2) 0.9211(2) 0.0762(7) Uani 1 1 d . . . . .
H33 H -0.075355 0.687504 0.927466 0.091 Uiso 1 1 calc R U . . .
C32 C 0.0979(3) 0.6472(2) 1.0011(2) 0.0752(7) Uani 1 1 d . . . . .
H32 H 0.076211 0.634713 1.062519 0.090 Uiso 1 1 calc R U . . .
C42 C 0.0836(4) 0.3484(4) 0.4848(2) 0.0888(9) Uani 1 1 d D . . . .
F3A F 0.0580(16) 0.4336(10) 0.4324(7) 0.150(5) Uani 0.497(11) 1 d D U P A 1
F1A F 0.2047(9) 0.3460(14) 0.4633(5) 0.154(4) Uani 0.497(11) 1 d D U P A 1
F2A F -0.0012(13) 0.2544(8) 0.4376(5) 0.141(5) Uani 0.497(11) 1 d D U P A 1
F1B F 0.1512(16) 0.4253(10) 0.4491(5) 0.160(5) Uani 0.503(11) 1 d D U P A 2
F2B F 0.100(2) 0.2557(10) 0.4600(7) 0.187(5) Uani 0.503(11) 1 d D U P A 2
F3B F -0.0543(6) 0.3414(13) 0.4369(4) 0.147(3) Uani 0.503(11) 1 d D U P A 2
C40A C 0.1145(13) 0.3553(12) 0.5987(7) 0.050(4) Uani 0.503(11) 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
N2 C21 1.378(2) . ?
N2 C36 1.432(2) . ?
N2 C22 1.394(2) . ?
N1 C21 1.315(2) . ?
N1 C23 1.385(2) . ?
C21 C18 1.469(2) . ?
C23 C22 1.371(2) . ?
C23 C24 1.473(2) . ?
C30 C22 1.481(2) . ?
C30 C35 1.377(2) . ?
C30 C31 1.377(2) . ?
C15 C7 1.495(2) . ?
C15 C16 1.382(2) . ?
C15 C20 1.389(2) . ?
C7 C6 1.400(2) . ?
C7 C8 1.408(2) . ?
C36 C41 1.381(2) . ?
C36 C37 1.376(2) . ?
C6 C5 1.433(2) . ?
C6 C1 1.433(2) . ?
C8 C9 1.433(2) . ?
C8 C14 1.424(3) . ?
C18 C19 1.389(2) . ?
C18 C17 1.387(2) . ?
C24 C29 1.381(2) . ?
C24 C25 1.382(2) . ?
C9 C10 1.381(3) . ?
C9 C11 1.422(3) . ?
C5 C10 1.389(3) . ?
C5 C4 1.420(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.377(2) . ?
C20 H20 0.9300 . ?
C20 C19 1.378(2) . ?
C19 H19 0.9300 . ?
C1 H1 0.9300 . ?
C1 C2 1.352(3) . ?
C41 H41 0.9300 . ?
C41 H41A 0.9300 . ?
C41 C40B 1.391(9) . ?
C41 C40A 1.395(9) . ?
C17 H17 0.9300 . ?
C10 H10 0.9300 . ?
C29 H29 0.9300 . ?
C29 C28 1.381(2) . ?
C35 H35 0.9300 . ?
C35 C34 1.379(3) . ?
C40B C39 1.383(9) . ?
C40B C42 1.506(9) . ?
C25 H25 0.9300 . ?
C25 C26 1.379(3) . ?
C14 H14 0.9300 . ?
C14 C13 1.352(3) . ?
C37 H37 0.9300 . ?
C37 C38 1.374(3) . ?
C28 H28 0.9300 . ?
C28 C27 1.365(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.380(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.341(3) . ?
C4 H4 0.9300 . ?
C4 C3 1.352(3) . ?
C27 H27 0.9300 . ?
C27 C26 1.372(3) . ?
C39 H39 0.9300 . ?
C39 H39A 0.9300 . ?
C39 C38 1.371(3) . ?
C39 C40A 1.391(9) . ?
C2 H2 0.9300 . ?
C2 C3 1.406(3) . ?
C3 H3 0.9300 . ?
C12 H12 0.9300 . ?
C12 C13 1.408(3) . ?
C38 H38 0.9300 . ?
C13 H13 0.9300 . ?
C26 H26 0.9300 . ?
C34 H34 0.9300 . ?
C34 C33 1.363(3) . ?
C33 H33 0.9300 . ?
C33 C32 1.359(3) . ?
C32 H32 0.9300 . ?
C42 F3A 1.315(8) . ?
C42 F1A 1.383(8) . ?
C42 F2A 1.279(7) . ?
C42 F1B 1.208(6) . ?
C42 F2B 1.253(8) . ?
C42 F3B 1.377(7) . ?
C42 C40A 1.490(9) . ?

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
C21 N2 C36 126.21(14) . . ?
C21 N2 C22 107.24(14) . . ?
C22 N2 C36 126.51(14) . . ?
C21 N1 C23 106.49(14) . . ?
N2 C21 C18 124.14(16) . . ?
N1 C21 N2 110.79(15) . . ?
N1 C21 C18 125.03(16) . . ?
N1 C23 C24 119.39(16) . . ?
C22 C23 N1 110.21(15) . . ?
C22 C23 C24 130.40(16) . . ?
C35 C30 C22 121.02(17) . . ?
C31 C30 C22 120.36(18) . . ?
C31 C30 C35 118.52(18) . . ?
C16 C15 C7 120.46(16) . . ?
C16 C15 C20 117.70(16) . . ?
C20 C15 C7 121.84(16) . . ?
C6 C7 C15 120.13(17) . . ?
C6 C7 C8 120.34(17) . . ?
C8 C7 C15 119.51(17) . . ?
C41 C36 N2 119.20(16) . . ?
C37 C36 N2 119.81(17) . . ?
C37 C36 C41 120.93(18) . . ?
N2 C22 C30 119.93(15) . . ?
C23 C22 N2 105.26(15) . . ?
C23 C22 C30 134.79(16) . . ?
C7 C6 C5 120.02(18) . . ?
C7 C6 C1 122.92(18) . . ?
C5 C6 C1 117.06(19) . . ?
C7 C8 C9 119.22(19) . . ?
C7 C8 C14 123.14(18) . . ?
C14 C8 C9 117.64(19) . . ?
C19 C18 C21 119.71(16) . . ?
C17 C18 C21 122.21(16) . . ?
C17 C18 C19 118.01(17) . . ?
C29 C24 C23 123.21(17) . . ?
C29 C24 C25 117.37(18) . . ?
C25 C24 C23 119.42(17) . . ?
C10 C9 C8 119.44(19) . . ?
C10 C9 C11 122.0(2) . . ?
C11 C9 C8 118.5(2) . . ?
C10 C5 C6 118.6(2) . . ?
C10 C5 C4 122.3(2) . . ?
C4 C5 C6 119.1(2) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 C15 121.35(17) . . ?
C17 C16 H16 119.3 . . ?
C15 C20 H20 119.4 . . ?
C19 C20 C15 121.28(17) . . ?
C19 C20 H20 119.4 . . ?
C18 C19 H19 119.6 . . ?
C20 C19 C18 120.71(17) . . ?
C20 C19 H19 119.6 . . ?
C6 C1 H1 119.1 . . ?
C2 C1 C6 121.7(2) . . ?
C2 C1 H1 119.1 . . ?
C36 C41 H41 120.8 . . ?
C36 C41 H41A 120.8 . . ?
C36 C41 C40B 118.4(4) . . ?
C36 C41 C40A 118.4(4) . . ?
C40B C41 H41 120.8 . . ?
C40A C41 H41A 120.8 . . ?
C18 C17 H17 119.5 . . ?
C16 C17 C18 120.93(17) . . ?
C16 C17 H17 119.5 . . ?
C9 C10 C5 122.31(19) . . ?
C9 C10 H10 118.8 . . ?
C5 C10 H10 118.8 . . ?
C24 C29 H29 119.4 . . ?
C24 C29 C28 121.30(19) . . ?
C28 C29 H29 119.4 . . ?
C30 C35 H35 119.7 . . ?
C30 C35 C34 120.7(2) . . ?
C34 C35 H35 119.7 . . ?
C41 C40B C42 117.4(6) . . ?
C39 C40B C41 119.5(7) . . ?
C39 C40B C42 118.4(7) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 C24 121.3(2) . . ?
C26 C25 H25 119.4 . . ?
C8 C14 H14 119.3 . . ?
C13 C14 C8 121.4(2) . . ?
C13 C14 H14 119.3 . . ?
C36 C37 H37 120.3 . . ?
C38 C37 C36 119.5(2) . . ?
C38 C37 H37 120.3 . . ?
C29 C28 H28 119.7 . . ?
C27 C28 C29 120.5(2) . . ?
C27 C28 H28 119.7 . . ?
C30 C31 H31 119.9 . . ?
C30 C31 C32 120.3(2) . . ?
C32 C31 H31 119.9 . . ?
C9 C11 H11 119.2 . . ?
C12 C11 C9 121.6(2) . . ?
C12 C11 H11 119.2 . . ?
C5 C4 H4 119.3 . . ?
C3 C4 C5 121.3(2) . . ?
C3 C4 H4 119.3 . . ?
C28 C27 H27 120.5 . . ?
C28 C27 C26 119.1(2) . . ?
C26 C27 H27 120.5 . . ?
C40B C39 H39 120.3 . . ?
C38 C39 C40B 119.4(4) . . ?
C38 C39 H39 120.3 . . ?
C38 C39 H39A 120.1 . . ?
C38 C39 C40A 119.8(4) . . ?
C40A C39 H39A 120.1 . . ?
C1 C2 H2 119.7 . . ?
C1 C2 C3 120.6(2) . . ?
C3 C2 H2 119.7 . . ?
C4 C3 C2 120.2(2) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.2(2) . . ?
C13 C12 H12 119.9 . . ?
C37 C38 H38 119.8 . . ?
C39 C38 C37 120.4(2) . . ?
C39 C38 H38 119.8 . . ?
C14 C13 C12 120.6(2) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.4(2) . . ?
C27 C26 H26 119.8 . . ?
C35 C34 H34 119.9 . . ?
C33 C34 C35 120.1(2) . . ?
C33 C34 H34 119.9 . . ?
C34 C33 H33 120.1 . . ?
C32 C33 C34 119.8(2) . . ?
C32 C33 H33 120.1 . . ?
C31 C32 H32 119.7 . . ?
C33 C32 C31 120.6(2) . . ?
C33 C32 H32 119.7 . . ?
F3A C42 C40B 109.0(8) . . ?
F3A C42 F1A 99.1(6) . . ?
F1A C42 C40B 116.8(6) . . ?
F2A C42 C40B 118.9(5) . . ?
F2A C42 F3A 109.9(6) . . ?
F2A C42 F1A 101.3(7) . . ?
F1B C42 F2B 110.3(8) . . ?
F1B C42 F3B 105.8(7) . . ?
F1B C42 C40A 117.2(5) . . ?
F2B C42 F3B 106.1(6) . . ?
F2B C42 C40A 105.6(9) . . ?
F3B C42 C40A 111.4(7) . . ?
C41 C40A C42 118.2(7) . . ?
C39 C40A C41 118.6(7) . . ?
C39 C40A C42 119.0(7) . . ?

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
N2 C21 C18 C19 145.84(18) . . . . ?
N2 C21 C18 C17 -37.2(3) . . . . ?
N2 C36 C41 C40B -177.7(9) . . . . ?
N2 C36 C41 C40A 165.8(9) . . . . ?
N2 C36 C37 C38 -175.09(16) . . . . ?
N1 C21 C18 C19 -36.6(3) . . . . ?
N1 C21 C18 C17 140.38(19) . . . . ?
N1 C23 C22 N2 -0.68(19) . . . . ?
N1 C23 C22 C30 177.76(19) . . . . ?
N1 C23 C24 C29 173.39(17) . . . . ?
N1 C23 C24 C25 -7.2(3) . . . . ?
C21 N2 C36 C41 -56.9(2) . . . . ?
C21 N2 C36 C37 120.20(19) . . . . ?
C21 N2 C22 C23 0.85(19) . . . . ?
C21 N2 C22 C30 -177.87(15) . . . . ?
C21 N1 C23 C22 0.2(2) . . . . ?
C21 N1 C23 C24 -179.58(15) . . . . ?
C21 C18 C19 C20 178.10(17) . . . . ?
C21 C18 C17 C16 -178.49(18) . . . . ?
C23 N1 C21 N2 0.32(19) . . . . ?
C23 N1 C21 C18 -177.51(16) . . . . ?
C23 C24 C29 C28 178.86(17) . . . . ?
C23 C24 C25 C26 -178.50(18) . . . . ?
C30 C35 C34 C33 -0.2(3) . . . . ?
C30 C31 C32 C33 0.2(3) . . . . ?
C15 C7 C6 C5 -179.81(15) . . . . ?
C15 C7 C6 C1 -0.5(3) . . . . ?
C15 C7 C8 C9 179.44(15) . . . . ?
C15 C7 C8 C14 -1.8(3) . . . . ?
C15 C16 C17 C18 0.8(3) . . . . ?
C15 C20 C19 C18 0.2(3) . . . . ?
C7 C15 C16 C17 179.93(18) . . . . ?
C7 C15 C20 C19 179.61(18) . . . . ?
C7 C6 C5 C10 -0.4(2) . . . . ?
C7 C6 C5 C4 -179.87(16) . . . . ?
C7 C6 C1 C2 179.40(17) . . . . ?
C7 C8 C9 C10 1.2(3) . . . . ?
C7 C8 C9 C11 179.57(16) . . . . ?
C7 C8 C14 C13 -178.41(17) . . . . ?
C36 N2 C21 N1 177.36(15) . . . . ?
C36 N2 C21 C18 -4.8(3) . . . . ?
C36 N2 C22 C23 -177.25(16) . . . . ?
C36 N2 C22 C30 4.0(3) . . . . ?
C36 C41 C40B C39 -14.6(17) . . . . ?
C36 C41 C40B C42 -169.8(8) . . . . ?
C36 C41 C40A C39 18.3(17) . . . . ?
C36 C41 C40A C42 175.0(8) . . . . ?
C36 C37 C38 C39 0.2(3) . . . . ?
C22 N2 C21 N1 -0.7(2) . . . . ?
C22 N2 C21 C18 177.11(16) . . . . ?
C22 N2 C36 C41 120.89(19) . . . . ?
C22 N2 C36 C37 -62.0(2) . . . . ?
C22 C23 C24 C29 -6.4(3) . . . . ?
C22 C23 C24 C25 173.04(19) . . . . ?
C22 C30 C35 C34 175.90(18) . . . . ?
C22 C30 C31 C32 -175.91(18) . . . . ?
C6 C7 C8 C9 -2.3(2) . . . . ?
C6 C7 C8 C14 176.39(16) . . . . ?
C6 C5 C10 C9 -0.7(3) . . . . ?
C6 C5 C4 C3 0.5(3) . . . . ?
C6 C1 C2 C3 0.5(3) . . . . ?
C8 C7 C6 C5 2.0(3) . . . . ?
C8 C7 C6 C1 -178.69(15) . . . . ?
C8 C9 C10 C5 0.3(3) . . . . ?
C8 C9 C11 C12 -1.2(3) . . . . ?
C8 C14 C13 C12 -1.1(3) . . . . ?
C24 C23 C22 N2 179.11(17) . . . . ?
C24 C23 C22 C30 -2.5(3) . . . . ?
C24 C29 C28 C27 -0.3(3) . . . . ?
C24 C25 C26 C27 -0.4(3) . . . . ?
C9 C8 C14 C13 0.3(3) . . . . ?
C9 C11 C12 C13 0.5(3) . . . . ?
C5 C6 C1 C2 -1.2(3) . . . . ?
C5 C4 C3 C2 -1.3(3) . . . . ?
C16 C15 C7 C6 -70.0(2) . . . . ?
C16 C15 C7 C8 108.2(2) . . . . ?
C16 C15 C20 C19 -0.9(3) . . . . ?
C20 C15 C7 C6 109.5(2) . . . . ?
C20 C15 C7 C8 -72.3(2) . . . . ?
C20 C15 C16 C17 0.4(3) . . . . ?
C19 C18 C17 C16 -1.4(3) . . . . ?
C1 C6 C5 C10 -179.83(16) . . . . ?
C1 C6 C5 C4 0.8(2) . . . . ?
C1 C2 C3 C4 0.8(3) . . . . ?
C41 C36 C37 C38 1.9(3) . . . . ?
C41 C40B C39 C38 16.8(18) . . . . ?
C41 C40B C42 F3A -79.8(16) . . . . ?
C41 C40B C42 F1A 31.3(18) . . . . ?
C41 C40B C42 F2A 153.2(13) . . . . ?
C17 C18 C19 C20 1.0(3) . . . . ?
C10 C9 C11 C12 177.12(19) . . . . ?
C10 C5 C4 C3 -178.92(18) . . . . ?
C29 C24 C25 C26 1.0(3) . . . . ?
C29 C28 C27 C26 0.9(3) . . . . ?
C35 C30 C22 N2 -67.9(2) . . . . ?
C35 C30 C22 C23 113.8(2) . . . . ?
C35 C30 C31 C32 0.4(3) . . . . ?
C35 C34 C33 C32 0.8(4) . . . . ?
C40B C39 C38 C37 -9.5(10) . . . . ?
C25 C24 C29 C28 -0.6(3) . . . . ?
C14 C8 C9 C10 -177.59(16) . . . . ?
C14 C8 C9 C11 0.8(2) . . . . ?
C37 C36 C41 C40B 5.3(9) . . . . ?
C37 C36 C41 C40A -11.2(9) . . . . ?
C28 C27 C26 C25 -0.5(3) . . . . ?
C31 C30 C22 N2 108.3(2) . . . . ?
C31 C30 C22 C23 -70.0(3) . . . . ?
C31 C30 C35 C34 -0.4(3) . . . . ?
C11 C9 C10 C5 -177.99(17) . . . . ?
C11 C12 C13 C14 0.6(3) . . . . ?
C4 C5 C10 C9 178.70(17) . . . . ?
C39 C40B C42 F3A 124.7(14) . . . . ?
C39 C40B C42 F1A -124.2(13) . . . . ?
C39 C40B C42 F2A -2.2(19) . . . . ?
C38 C39 C40A C41 -16.5(17) . . . . ?
C38 C39 C40A C42 -173.0(8) . . . . ?
C34 C33 C32 C31 -0.7(4) . . . . ?
C42 C40B C39 C38 171.7(8) . . . . ?
F1B C42 C40A C41 -2(2) . . . . ?
F1B C42 C40A C39 154.7(14) . . . . ?
F2B C42 C40A C41 121.3(16) . . . . ?
F2B C42 C40A C39 -82.0(16) . . . . ?
F3B C42 C40A C41 -123.9(14) . . . . ?
F3B C42 C40A C39 32.8(16) . . . . ?
C40A C39 C38 C37 7.2(9) . . . . ?

_olex2_exptl_crystal_mounting_method 'Nylon loop used'
_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 2.056
_oxdiff_exptl_absorpt_empirical_full_min 0.469
