# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_JCFP
_database_code_depnum_ccdc_archive 'CCDC 2402623'
loop_
_audit_author_name
_audit_author_address
'Michael Huxley'
;The University of Adelaide
Australia
;
_audit_update_record             
;
2024-11-14 deposited with the CCDC.	2025-02-17 downloaded from the CCDC.
;
_audit_creation_date             2024-11-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_chemical_formula_moiety         'C40 H34 F N5 O3'
_chemical_formula_sum            'C40 H34 F N5 O3'
_chemical_formula_weight         651.746
_chemical_oxdiff_formula         C25H30N4O
_chemical_oxdiff_usercomment     
'pale yellow rods, dry. Name appears to be JCFP but is not clear on vessel.'
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
C 0.01788 0.00908 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
F 0.07327 0.05351 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.27760 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.03110 0.01806 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.04960 0.03234 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   12.2204(4)
_cell_length_b                   12.5095(4)
_cell_length_c                   13.1640(5)
_cell_angle_alpha                80.664(3)
_cell_angle_beta                 66.465(4)
_cell_angle_gamma                63.540(4)
_cell_volume                     1651.41(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    18126
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      78.0310
_cell_measurement_theta_min      3.6450
_exptl_absorpt_coefficient_mu    0.714
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63384
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear brownish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_description       block
_exptl_crystal_F_000             686.328
_exptl_crystal_size_max          0.286
_exptl_crystal_size_mid          0.133
_exptl_crystal_size_min          0.105
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_Laue_measured_fraction_full 0.9983
_diffrn_reflns_Laue_measured_fraction_max 0.9249
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            28611
_diffrn_reflns_point_group_measured_fraction_full 0.9983
_diffrn_reflns_point_group_measured_fraction_max 0.9249
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         78.69
_diffrn_reflns_theta_min         3.66
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9983
_diffrn_measured_fraction_theta_max 0.9249
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -23.00  67.00   0.50    0.33    --   48.27 -69.00  88.00  180
  2  ω     30.00 121.00   0.50    0.33    --   48.27  69.00-138.00  182
  3  ω    -91.00 -18.00   0.50    1.00    --  -90.00  69.00-138.00  146
  4  ω   -161.00 -71.00   0.50    1.00    --  -90.00 -69.00  88.00  180
  5  ω     37.00  91.00   0.50    1.00    --  109.15 -69.00  88.00  108
  6  ω    -67.00  24.00   0.50    0.33    --  -48.27  69.00-138.00  182
  7  ω    -86.00 -16.00   0.50    0.33    --  -48.27 125.00-180.00  140
  8  ω    -86.00 -16.00   0.50    0.33    --  -48.27 125.00 120.00  140
  9  ω   -120.00 -30.00   0.50    0.33    --  -48.27 -69.00  88.00  180
 10  ω    -16.00  26.00   0.50    0.33    --  -48.27  19.00-150.00   84
 11  ω    -25.00  16.00   0.50    0.33    --   48.27 -19.00  90.00   82
 12  ω    -85.00 -21.00   0.50    1.00    --  -90.00 125.00 -60.00  128
 13  ω   -163.00 -79.00   0.50    1.00    --  -90.00 -32.00 -15.72  168
 14  ω   -161.00-110.00   0.50    1.00    --  -90.00 -77.00-120.00  102
 15  ω   -161.00-103.00   0.50    1.00    --  -90.00 -57.00  60.00  116
 16  ω   -161.00 -82.00   0.50    1.00    --  -90.00 -47.00 126.06  158
 17  ω    -67.00 -18.00   0.50    1.00    --  -90.00  57.00-150.00   98
 18  ω   -161.00-110.00   0.50    1.00    --  -90.00 -77.00-150.00  102
 19  ω    -85.00 -21.00   0.50    1.00    --  -90.00 125.00 -90.00  128
 20  ω   -161.00-110.00   0.50    1.00    --  -90.00 -77.00   0.00  102
 21  ω    -67.00 -18.00   0.50    1.00    --  -90.00  57.00 -60.00   98
 22  ω   -161.00-103.00   0.50    1.00    --  -90.00 -57.00 150.00  116
 23  ω   -161.00-110.00   0.50    1.00    --  -90.00 -77.00 -60.00  102
 24  ω     39.00 105.00   0.50    1.00    --  109.15 -99.00-180.00  132
 25  ω     37.00  67.00   0.50    1.00    --  109.15 -57.00 -60.00   60
 26  ω     39.00 105.00   0.50    1.00    --  109.15 -99.00 -30.00  132
 27  ω     37.00  67.00   0.50    1.00    --  109.15 -57.00 -90.00   60
 28  ω     39.00 105.00   0.50    1.00    --  109.15 -99.00 120.00  132
 29  ω     39.00 105.00   0.50    1.00    --  109.15 -99.00  60.00  132
 30  ω     40.00 112.00   0.50    1.00    --  109.15-125.00 -90.00  144
 31  ω     37.00  67.00   0.50    1.00    --  109.15 -57.00-180.00   60
 32  ω     39.00 105.00   0.50    1.00    --  109.15 -99.00  30.00  132
 33  ω     39.00 105.00   0.50    1.00    --  109.15 -99.00 -90.00  132
 34  ω     37.00  67.00   0.50    1.00    --  109.15 -57.00-120.00   60
 35  ω     40.00 112.00   0.50    1.00    --  109.15-125.00  60.00  144
 36  ω     39.00 105.00   0.50    1.00    --  109.15 -99.00-150.00  132
 37  ω     91.00 178.00   0.50    1.00    --  109.15  69.00-138.00  174
 38  ω   -120.00 -37.00   0.50    0.33    --  -48.27 -38.00 150.00  166
 39  ω   -120.00 -39.00   0.50    0.33    --  -48.27 -38.00-120.00  162
 40  ω     37.00 121.00   0.50    0.33    --   48.27  45.00  54.75  168
 41  ω     37.00 121.00   0.50    0.33    --   48.27  47.00 -34.29  168
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0851269000
_diffrn_orient_matrix_UB_12      -0.0559482000
_diffrn_orient_matrix_UB_13      0.0901308000
_diffrn_orient_matrix_UB_21      0.1084835000
_diffrn_orient_matrix_UB_22      -0.1256880000
_diffrn_orient_matrix_UB_23      -0.0418376000
_diffrn_orient_matrix_UB_31      0.0629497000
_diffrn_orient_matrix_UB_32      0.0014946000
_diffrn_orient_matrix_UB_33      0.0801674000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              15
_reflns_limit_h_min              -13
_reflns_limit_k_max              15
_reflns_limit_k_min              -15
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                5563
_reflns_number_total             6587
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.2428
_refine_diff_density_min         -0.2333
_refine_diff_density_rms         0.0515
_refine_ls_d_res_high            0.7862
_refine_ls_d_res_low             12.0667
_refine_ls_goodness_of_fit_ref   1.0278
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    62
_refine_ls_number_parameters     443
_refine_ls_number_reflns         6587
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0407
_refine_ls_restrained_S_all      1.0278
_refine_ls_shift/su_max          -0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0596P)²+0.7447P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1064
_refine_ls_wR_factor_ref         0.1182
_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 O(H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1)
2.b Secondary CH2 refined with riding coordinates:
 C29(H29a,H29b), C30(H30a,H30b), C32(H32a,H32b), C33(H33a,H33b), C34(H34a,
 H34b), C42(H42a,H42b)
2.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C23(H23),
 C24(H24), C25(H25), C26(H26), C36(H36), C37(H37), C39(H39), C40(H40), C44(H44),
  C45(H45), C46(H46), C47(H47), C48(H48)
2.d Idealised tetrahedral OH refined as rotating group:
 O27(H27)
;
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
F41 F 1.17234(12) -0.07664(10) 0.33367(11) 0.0639(4) Uani 1.000000 .
O27 O 1.06550(10) 0.47146(10) 0.58172(9) 0.0295(2) Uani 1.000000 .
H27 H 0.99312(13) 0.5289(8) 0.5867(13) 0.0442(4) Uiso 1.000000 GR
O31 O -0.00898(10) 0.34684(10) 1.12466(9) 0.0314(3) Uani 1.000000 .
O49 O 0.48689(10) 0.33218(10) 0.54215(8) 0.0290(2) Uani 1.000000 .
N2 N 0.64683(12) 0.36367(11) 0.56810(9) 0.0231(3) Uani 1.000000 .
N8 N 0.56846(11) 0.35046(10) 0.86206(9) 0.0215(2) Uani 1.000000 .
N10 N 0.67410(11) 0.66106(10) 0.66014(9) 0.0214(2) Uani 1.000000 .
N11 N 0.78532(11) 0.59812(11) 0.68336(9) 0.0223(2) Uani 1.000000 .
N28 N 0.25618(12) 0.31601(11) 1.00346(10) 0.0240(3) Uani 1.000000 .
C1 C 0.68951(14) 0.36249(13) 0.65838(11) 0.0215(3) Uani 1.000000 .
H1 H 0.77399(14) 0.29070(13) 0.65015(11) 0.0258(3) Uiso 1.000000 R
C3 C 0.53653(14) 0.34352(13) 0.60233(12) 0.0232(3) Uani 1.000000 .
C4 C 0.49042(14) 0.33925(12) 0.72470(12) 0.0226(3) Uani 1.000000 .
C5 C 0.38015(14) 0.32893(13) 0.80449(12) 0.0237(3) Uani 1.000000 .
H5 H 0.31688(14) 0.32234(13) 0.78435(12) 0.0284(3) Uiso 1.000000 R
C6 C 0.36485(14) 0.32850(13) 0.91511(12) 0.0227(3) Uani 1.000000 .
C7 C 0.46267(13) 0.33919(12) 0.94036(11) 0.0217(3) Uani 1.000000 .
C9 C 0.57935(13) 0.34962(12) 0.75758(11) 0.0213(3) Uani 1.000000 .
C12 C 0.80385(13) 0.48441(13) 0.68591(11) 0.0210(3) Uani 1.000000 .
C13 C 0.70517(13) 0.47383(13) 0.66316(11) 0.0209(3) Uani 1.000000 .
C14 C 0.62457(13) 0.58828(13) 0.64794(11) 0.0215(3) Uani 1.000000 .
H14 H 0.54782(13) 0.61243(13) 0.63177(11) 0.0258(3) Uiso 1.000000 R
C15 C 0.61393(14) 0.78795(13) 0.66470(11) 0.0236(3) Uani 1.000000 .
C16 C 0.64766(15) 0.84949(14) 0.71774(13) 0.0285(3) Uani 1.000000 .
H16 H 0.71277(15) 0.80720(14) 0.74926(13) 0.0342(4) Uiso 1.000000 R
C17 C 0.58520(16) 0.97326(15) 0.72408(14) 0.0335(4) Uani 1.000000 .
H17 H 0.60870(16) 1.01586(15) 0.75920(14) 0.0402(4) Uiso 1.000000 R
C18 C 0.48903(16) 1.03517(14) 0.67971(14) 0.0331(3) Uani 1.000000 .
H18 H 0.44656(16) 1.11992(14) 0.68433(14) 0.0397(4) Uiso 1.000000 R
C19 C 0.45490(16) 0.97269(15) 0.62836(13) 0.0323(3) Uani 1.000000 .
H19 H 0.38773(16) 1.01512(15) 0.59905(13) 0.0388(4) Uiso 1.000000 R
C20 C 0.51753(15) 0.84948(14) 0.61939(12) 0.0279(3) Uani 1.000000 .
H20 H 0.49510(15) 0.80730(14) 0.58279(12) 0.0335(4) Uiso 1.000000 R
C21 C 0.91705(13) 0.38821(13) 0.70828(11) 0.0222(3) Uani 1.000000 .
C22 C 1.04368(14) 0.38427(13) 0.65307(11) 0.0243(3) Uani 1.000000 .
C23 C 1.15168(15) 0.29036(14) 0.66953(12) 0.0289(3) Uani 1.000000 .
H23 H 1.23767(15) 0.28611(14) 0.62929(12) 0.0346(4) Uiso 1.000000 R
C24 C 1.13318(15) 0.20292(14) 0.74501(13) 0.0297(3) Uani 1.000000 .
H24 H 1.20673(15) 0.13911(14) 0.75695(13) 0.0357(4) Uiso 1.000000 R
C25 C 1.00766(15) 0.20804(14) 0.80334(13) 0.0283(3) Uani 1.000000 .
H25 H 0.99530(15) 0.14884(14) 0.85609(13) 0.0340(4) Uiso 1.000000 R
C26 C 0.90103(14) 0.29946(13) 0.78435(12) 0.0250(3) Uani 1.000000 .
H26 H 0.81562(14) 0.30200(13) 0.82357(12) 0.0300(4) Uiso 1.000000 R
C29 C 0.19676(16) 0.25403(15) 0.97198(14) 0.0321(4) Uani 1.000000 .
H29a H 0.15671(16) 0.30214(15) 0.91815(14) 0.0386(4) Uiso 1.000000 R
H29b H 0.26523(16) 0.17596(15) 0.93645(14) 0.0386(4) Uiso 1.000000 R
C30 C 0.09232(16) 0.23525(16) 1.07460(15) 0.0364(4) Uani 1.000000 .
H30a H 0.13280(16) 0.18714(16) 1.12818(15) 0.0437(5) Uiso 1.000000 R
H30b H 0.05419(16) 0.19069(16) 1.05417(15) 0.0437(5) Uiso 1.000000 R
C32 C 0.04544(15) 0.40974(15) 1.15668(13) 0.0301(3) Uani 1.000000 .
H32a H -0.02532(15) 0.48756(15) 1.19101(13) 0.0361(4) Uiso 1.000000 R
H32b H 0.08222(15) 0.36328(15) 1.21286(13) 0.0361(4) Uiso 1.000000 R
C33 C 0.15276(14) 0.43086(14) 1.05879(12) 0.0259(3) Uani 1.000000 .
H33a H 0.19143(14) 0.47068(14) 1.08461(12) 0.0310(4) Uiso 1.000000 R
H33b H 0.11480(14) 0.48385(14) 1.00558(12) 0.0310(4) Uiso 1.000000 R
C34 C 0.72939(15) 0.36543(14) 0.45196(11) 0.0264(3) Uani 1.000000 .
H34a H 0.67772(15) 0.38115(14) 0.40505(11) 0.0317(4) Uiso 1.000000 R
H34b H 0.75720(15) 0.43096(14) 0.44131(11) 0.0317(4) Uiso 1.000000 R
C35 C 0.84966(16) 0.24836(14) 0.41610(11) 0.0275(3) Uani 1.000000 .
C36 C 0.84973(19) 0.15762(16) 0.36731(13) 0.0372(4) Uani 1.000000 .
H36 H 0.77423(19) 0.17078(16) 0.35334(13) 0.0447(5) Uiso 1.000000 R
C37 C 0.9584(2) 0.04811(17) 0.33871(15) 0.0462(5) Uani 1.000000 .
H37 H 0.9585(2) -0.01330(17) 0.30460(15) 0.0555(6) Uiso 1.000000 R
C38 C 1.06560(19) 0.03079(16) 0.36091(15) 0.0450(5) Uani 1.000000 .
C39 C 1.06971(17) 0.11691(16) 0.41050(15) 0.0399(4) Uani 1.000000 .
H39 H 1.14457(17) 0.10181(16) 0.42641(15) 0.0479(5) Uiso 1.000000 R
C40 C 0.96112(16) 0.22659(15) 0.43660(13) 0.0319(3) Uani 1.000000 .
H40 H 0.96286(16) 0.28803(15) 0.46909(13) 0.0383(4) Uiso 1.000000 R
C42 C 0.45280(14) 0.33993(14) 1.05832(11) 0.0250(3) Uani 1.000000 .
H42a H 0.41765(14) 0.42349(14) 1.08285(11) 0.0300(4) Uiso 1.000000 R
H42b H 0.38979(14) 0.30667(14) 1.10678(11) 0.0300(4) Uiso 1.000000 R
C43 C 0.58367(14) 0.26853(13) 1.07192(11) 0.0231(3) Uani 1.000000 .
C44 C 0.64325(14) 0.32427(14) 1.10202(12) 0.0262(3) Uani 1.000000 .
H44 H 0.60234(14) 0.40854(14) 1.11242(12) 0.0314(4) Uiso 1.000000 R
C45 C 0.76193(15) 0.25770(15) 1.11694(13) 0.0303(3) Uani 1.000000 .
H45 H 0.80144(15) 0.29660(15) 1.13769(13) 0.0364(4) Uiso 1.000000 R
C46 C 0.82259(15) 0.13505(15) 1.10164(13) 0.0306(3) Uani 1.000000 .
H46 H 0.90346(15) 0.08954(15) 1.11217(13) 0.0367(4) Uiso 1.000000 R
C47 C 0.76474(16) 0.07879(15) 1.07084(13) 0.0311(3) Uani 1.000000 .
H47 H 0.80642(16) -0.00539(15) 1.05962(13) 0.0373(4) Uiso 1.000000 R
C48 C 0.64601(15) 0.14539(14) 1.05641(12) 0.0281(3) Uani 1.000000 .
H48 H 0.60686(15) 0.10613(14) 1.03561(12) 0.0337(4) 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
F41 C38 1.363(2) . ?
O27 H27 0.8400 . ?
O27 C22 1.3673(18) . ?
O31 C30 1.422(2) . ?
O31 C32 1.4271(17) . ?
O49 C3 1.2298(17) . ?
N2 C1 1.4722(16) . ?
N2 C3 1.3654(18) . ?
N2 C34 1.4604(18) . ?
N8 C7 1.3433(18) . ?
N8 C9 1.3292(18) . ?
N10 N11 1.3641(16) . ?
N10 C14 1.3553(17) . ?
N10 C15 1.4211(18) . ?
N11 C12 1.3339(18) . ?
N28 C6 1.4259(18) . ?
N28 C29 1.4651(18) . ?
N28 C33 1.4758(19) . ?
C1 H1 1.0000 . ?
C1 C9 1.5048(19) . ?
C1 C13 1.5020(19) . ?
C3 C4 1.4796(19) . ?
C4 C5 1.384(2) . ?
C4 C9 1.3802(18) . ?
C5 H5 0.9500 . ?
C5 C6 1.392(2) . ?
C6 C7 1.4252(19) . ?
C7 C42 1.5100(19) . ?
C12 C13 1.4159(18) . ?
C12 C21 1.4749(19) . ?
C13 C14 1.367(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.392(2) . ?
C15 C20 1.393(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.387(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.383(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.389(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.382(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.404(2) . ?
C21 C26 1.396(2) . ?
C22 C23 1.390(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.387(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.391(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.381(2) . ?
C26 H26 0.9500 . ?
C29 H29a 0.9900 . ?
C29 H29b 0.9900 . ?
C29 C30 1.515(2) . ?
C30 H30a 0.9900 . ?
C30 H30b 0.9900 . ?
C32 H32a 0.9900 . ?
C32 H32b 0.9900 . ?
C32 C33 1.516(2) . ?
C33 H33a 0.9900 . ?
C33 H33b 0.9900 . ?
C34 H34a 0.9900 . ?
C34 H34b 0.9900 . ?
C34 C35 1.510(2) . ?
C35 C36 1.392(2) . ?
C35 C40 1.393(2) . ?
C36 H36 0.9500 . ?
C36 C37 1.389(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.371(3) . ?
C38 C39 1.375(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.388(2) . ?
C40 H40 0.9500 . ?
C42 H42a 0.9900 . ?
C42 H42b 0.9900 . ?
C42 C43 1.5137(19) . ?
C43 C44 1.395(2) . ?
C43 C48 1.388(2) . ?
C44 H44 0.9500 . ?
C44 C45 1.391(2) . ?
C45 H45 0.9500 . ?
C45 C46 1.383(2) . ?
C46 H46 0.9500 . ?
C46 C47 1.387(2) . ?
C47 H47 0.9500 . ?
C47 C48 1.388(2) . ?
C48 H48 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C22 O27 H27 109.5 . . ?
C32 O31 C30 109.54(11) . . ?
C3 N2 C1 113.73(11) . . ?
C34 N2 C1 121.53(11) . . ?
C34 N2 C3 123.91(11) . . ?
C9 N8 C7 116.48(11) . . ?
C14 N10 N11 111.57(11) . . ?
C15 N10 N11 120.97(11) . . ?
C15 N10 C14 126.93(12) . . ?
C12 N11 N10 104.91(11) . . ?
C29 N28 C6 114.30(11) . . ?
C33 N28 C6 112.88(11) . . ?
C33 N28 C29 109.35(11) . . ?
H1 C1 N2 109.93(7) . . ?
C9 C1 N2 101.00(10) . . ?
C9 C1 H1 109.93(7) . . ?
C13 C1 N2 112.57(11) . . ?
C13 C1 H1 109.93(7) . . ?
C13 C1 C9 113.18(11) . . ?
N2 C3 O49 126.08(13) . . ?
C4 C3 O49 127.94(13) . . ?
C4 C3 N2 105.98(11) . . ?
C5 C4 C3 132.23(12) . . ?
C9 C4 C3 108.60(12) . . ?
C9 C4 C5 119.16(13) . . ?
H5 C5 C4 121.03(8) . . ?
C6 C5 C4 117.94(12) . . ?
C6 C5 H5 121.03(8) . . ?
C5 C6 N28 122.36(12) . . ?
C7 C6 N28 119.10(12) . . ?
C7 C6 C5 118.53(13) . . ?
C6 C7 N8 122.85(12) . . ?
C42 C7 N8 115.46(12) . . ?
C42 C7 C6 121.68(12) . . ?
C1 C9 N8 124.55(12) . . ?
C4 C9 N8 125.03(13) . . ?
C4 C9 C1 110.41(12) . . ?
C13 C12 N11 111.14(12) . . ?
C21 C12 N11 120.80(12) . . ?
C21 C12 C13 128.05(13) . . ?
C12 C13 C1 128.22(13) . . ?
C14 C13 C1 126.92(12) . . ?
C14 C13 C12 104.85(12) . . ?
C13 C14 N10 107.53(12) . . ?
H14 C14 N10 126.24(8) . . ?
H14 C14 C13 126.24(8) . . ?
C16 C15 N10 120.12(13) . . ?
C20 C15 N10 119.26(13) . . ?
C20 C15 C16 120.58(14) . . ?
H16 C16 C15 120.35(9) . . ?
C17 C16 C15 119.30(14) . . ?
C17 C16 H16 120.35(9) . . ?
H17 C17 C16 119.71(9) . . ?
C18 C17 C16 120.57(15) . . ?
C18 C17 H17 119.71(9) . . ?
H18 C18 C17 120.20(9) . . ?
C19 C18 C17 119.60(15) . . ?
C19 C18 H18 120.20(9) . . ?
H19 C19 C18 119.62(9) . . ?
C20 C19 C18 120.77(15) . . ?
C20 C19 H19 119.62(9) . . ?
C19 C20 C15 119.16(14) . . ?
H20 C20 C15 120.42(9) . . ?
H20 C20 C19 120.42(9) . . ?
C22 C21 C12 120.34(13) . . ?
C26 C21 C12 121.05(13) . . ?
C26 C21 C22 118.61(13) . . ?
C21 C22 O27 121.70(13) . . ?
C23 C22 O27 117.77(13) . . ?
C23 C22 C21 120.53(14) . . ?
H23 C23 C22 120.18(9) . . ?
C24 C23 C22 119.64(14) . . ?
C24 C23 H23 120.18(9) . . ?
H24 C24 C23 119.78(9) . . ?
C25 C24 C23 120.43(14) . . ?
C25 C24 H24 119.78(9) . . ?
H25 C25 C24 120.10(9) . . ?
C26 C25 C24 119.80(14) . . ?
C26 C25 H25 120.10(9) . . ?
C25 C26 C21 120.91(14) . . ?
H26 C26 C21 119.54(8) . . ?
H26 C26 C25 119.54(9) . . ?
H29a C29 N28 109.83(9) . . ?
H29b C29 N28 109.83(8) . . ?
H29b C29 H29a 108.3 . . ?
C30 C29 N28 109.24(13) . . ?
C30 C29 H29a 109.83(9) . . ?
C30 C29 H29b 109.83(9) . . ?
C29 C30 O31 110.51(14) . . ?
H30a C30 O31 109.55(9) . . ?
H30a C30 C29 109.55(9) . . ?
H30b C30 O31 109.55(8) . . ?
H30b C30 C29 109.55(9) . . ?
H30b C30 H30a 108.1 . . ?
H32a C32 O31 109.24(8) . . ?
H32b C32 O31 109.24(8) . . ?
H32b C32 H32a 107.9 . . ?
C33 C32 O31 111.90(12) . . ?
C33 C32 H32a 109.24(9) . . ?
C33 C32 H32b 109.24(8) . . ?
C32 C33 N28 109.94(12) . . ?
H33a C33 N28 109.68(7) . . ?
H33a C33 C32 109.68(8) . . ?
H33b C33 N28 109.68(7) . . ?
H33b C33 C32 109.68(8) . . ?
H33b C33 H33a 108.2 . . ?
H34a C34 N2 109.36(7) . . ?
H34b C34 N2 109.36(7) . . ?
H34b C34 H34a 108.0 . . ?
C35 C34 N2 111.34(12) . . ?
C35 C34 H34a 109.36(8) . . ?
C35 C34 H34b 109.36(8) . . ?
C36 C35 C34 121.10(15) . . ?
C40 C35 C34 120.40(14) . . ?
C40 C35 C36 118.42(16) . . ?
H36 C36 C35 119.47(10) . . ?
C37 C36 C35 121.05(17) . . ?
C37 C36 H36 119.47(11) . . ?
H37 C37 C36 120.81(11) . . ?
C38 C37 C36 118.37(17) . . ?
C38 C37 H37 120.81(11) . . ?
C37 C38 F41 118.73(18) . . ?
C39 C38 F41 118.44(19) . . ?
C39 C38 C37 122.83(17) . . ?
H39 C39 C38 121.01(11) . . ?
C40 C39 C38 117.97(18) . . ?
C40 C39 H39 121.01(11) . . ?
C39 C40 C35 121.33(16) . . ?
H40 C40 C35 119.33(9) . . ?
H40 C40 C39 119.33(11) . . ?
H42a C42 C7 109.00(8) . . ?
H42b C42 C7 109.00(8) . . ?
H42b C42 H42a 107.8 . . ?
C43 C42 C7 112.91(12) . . ?
C43 C42 H42a 109.00(8) . . ?
C43 C42 H42b 109.00(8) . . ?
C44 C43 C42 121.01(13) . . ?
C48 C43 C42 120.47(13) . . ?
C48 C43 C44 118.51(13) . . ?
H44 C44 C43 119.67(9) . . ?
C45 C44 C43 120.65(14) . . ?
C45 C44 H44 119.67(9) . . ?
H45 C45 C44 119.91(9) . . ?
C46 C45 C44 120.18(14) . . ?
C46 C45 H45 119.91(9) . . ?
H46 C46 C45 120.17(9) . . ?
C47 C46 C45 119.66(14) . . ?
C47 C46 H46 120.17(9) . . ?
H47 C47 C46 119.97(9) . . ?
C48 C47 C46 120.06(15) . . ?
C48 C47 H47 119.97(9) . . ?
C47 C48 C43 120.94(14) . . ?
H48 C48 C43 119.53(8) . . ?
H48 C48 C47 119.53(9) . . ?

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
F41 C38 C37 C36 179.63(16) . . . . ?
F41 C38 C39 C40 179.18(15) . . . . ?
O27 C22 C21 C12 3.30(16) . . . . ?
O27 C22 C21 C26 -176.70(13) . . . . ?
O27 C22 C23 C24 177.07(13) . . . . ?
O31 C30 C29 N28 61.32(14) . . . . ?
O31 C32 C33 N28 -56.30(13) . . . . ?
O49 C3 N2 C1 -174.79(15) . . . . ?
O49 C3 N2 C34 -5.10(19) . . . . ?
O49 C3 C4 C5 -4.2(2) . . . . ?
O49 C3 C4 C9 176.74(16) . . . . ?
N2 C1 C9 N8 -176.25(10) . . . . ?
N2 C1 C9 C4 2.57(12) . . . . ?
N2 C1 C13 C12 -140.70(11) . . . . ?
N2 C1 C13 C14 40.46(14) . . . . ?
N2 C3 C4 C5 175.42(11) . . . . ?
N2 C3 C4 C9 -3.65(13) . . . . ?
N2 C34 C35 C36 93.03(13) . . . . ?
N2 C34 C35 C40 -83.59(14) . . . . ?
N8 C7 C6 N28 179.54(13) . . . . ?
N8 C7 C6 C5 0.46(16) . . . . ?
N8 C7 C42 C43 -41.27(14) . . . . ?
N8 C9 C1 C13 -55.69(15) . . . . ?
N8 C9 C4 C3 179.31(15) . . . . ?
N8 C9 C4 C5 0.10(17) . . . . ?
N10 N11 C12 C13 0.61(11) . . . . ?
N10 N11 C12 C21 179.59(9) . . . . ?
N10 C14 C13 C1 179.57(10) . . . . ?
N10 C14 C13 C12 0.51(12) . . . . ?
N10 C15 C16 C17 -178.20(14) . . . . ?
N10 C15 C20 C19 177.09(13) . . . . ?
N11 C12 C13 C1 -179.75(10) . . . . ?
N11 C12 C13 C14 -0.71(12) . . . . ?
N11 C12 C21 C22 -46.74(15) . . . . ?
N11 C12 C21 C26 133.26(13) . . . . ?
N28 C6 C5 C4 -178.78(14) . . . . ?
N28 C6 C7 C42 -1.15(16) . . . . ?
C1 C9 C4 C3 0.49(13) . . . . ?
C1 C9 C4 C5 -178.72(11) . . . . ?
C1 C13 C12 C21 1.36(17) . . . . ?
C3 C4 C5 C6 -179.53(16) . . . . ?
C4 C5 C6 C7 0.28(16) . . . . ?
C5 C6 C7 C42 179.76(13) . . . . ?
C6 C7 C42 C43 139.38(14) . . . . ?
C7 C42 C43 C44 114.35(13) . . . . ?
C7 C42 C43 C48 -66.74(14) . . . . ?
C12 C21 C22 C23 -176.60(13) . . . . ?
C12 C21 C26 C25 178.58(13) . . . . ?
C15 C16 C17 C18 0.93(18) . . . . ?
C15 C20 C19 C18 1.35(18) . . . . ?
C16 C17 C18 C19 -0.03(19) . . . . ?
C17 C18 C19 C20 -1.13(19) . . . . ?
C21 C22 C23 C24 -3.03(16) . . . . ?
C21 C26 C25 C24 -0.91(16) . . . . ?
C22 C23 C24 C25 0.64(17) . . . . ?
C23 C24 C25 C26 1.32(17) . . . . ?
C34 C35 C36 C37 -177.20(15) . . . . ?
C34 C35 C40 C39 175.99(14) . . . . ?
C35 C36 C37 C38 0.76(19) . . . . ?
C35 C40 C39 C38 1.66(18) . . . . ?
C36 C37 C38 C39 0.2(2) . . . . ?
C37 C38 C39 C40 -1.4(2) . . . . ?
C42 C43 C44 C45 178.45(13) . . . . ?
C42 C43 C48 C47 -178.70(13) . . . . ?
C43 C44 C45 C46 0.22(17) . . . . ?
C43 C48 C47 C46 0.27(18) . . . . ?
C44 C45 C46 C47 0.29(18) . . . . ?
C45 C46 C47 C48 -0.53(18) . . . . ?


_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 1.379
_oxdiff_exptl_absorpt_empirical_full_min 0.688
