# Supplementary Information (SI) for RSC Medicinal Chemistry.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_2025jrh007_auto_res
_database_code_depnum_ccdc_archive 'CCDC 2435071'
loop_
_audit_author_name
_audit_author_address
'Jennifer Hiscock'
;University of Kent
United Kingdom
;
_audit_update_record             
;
2025-03-28 deposited with the CCDC.	2026-03-11 downloaded from the CCDC.
;
_audit_creation_date             2025-03-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C10 H8 F3 N2 O4, H2 O, C16 H36 N'
_chemical_formula_sum            'C26 H46 F3 N3 O5'
_chemical_formula_weight         537.66
_chemical_melting_point          ?
_chemical_oxdiff_formula         C20H20N2O2SF3
_chemical_oxdiff_usercomment     '150 K  PN1-C'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   8.7764(5)
_cell_length_b                   9.3855(5)
_cell_length_c                   19.5804(10)
_cell_angle_alpha                95.882(4)
_cell_angle_beta                 96.538(4)
_cell_angle_gamma                114.489(5)
_cell_volume                     1438.10(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3209
_cell_measurement_temperature    150.0(7)
_cell_measurement_theta_max      71.6150
_cell_measurement_theta_min      4.5830
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.854
_exptl_absorpt_coefficient_mu    0.821
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.700
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.143a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             580
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 1 4 0.0860
5 -1 -4 0.0860
0 1 -1 0.0303
0 -1 1 0.0303
0 0 1 0.0046
0 0 -1 0.0046

_exptl_crystal_size_max          0.198
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.009
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-5.0029 1.0024 4.0355 -0.8965 0.1668 0.1484
5.0029 -1.0024 -4.0355 0.8965 -0.1668 -0.1484
0.0009 0.9993 -0.9975 0.0237 -0.0009 -0.1856
-0.0009 -0.9993 0.9975 -0.0237 0.0009 0.1856
0.0003 0.0001 0.9996 0.0014 0.0774 0.0213
-0.0003 -0.0001 -0.9996 -0.0014 -0.0774 -0.0213

_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_unetI/netI     0.0550
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10001
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.000
_diffrn_reflns_theta_min         4.610
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.0(7)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2887
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -65.00  30.00   1.00   17.50    --  -42.16  57.00  30.00   95
  2  ω    -84.00 -56.00   1.00   17.50    --  -42.16 125.00  90.00   28
  3  ω   -109.00 -17.00   1.00   17.50    --  -42.16 -57.00-120.00   92
  4  ω    -29.00  64.00   1.00   17.50    --   42.16 -38.00  90.00   93
  5  ω     43.00  88.00   1.00   20.00    --  103.72-125.00 -90.00   45
  6  ω     31.00  68.00   1.00   20.00    --  103.72 -45.00-120.00   37
  7  ω     21.00 105.00   1.00   20.00    --  103.72 -94.00  30.00   84
  8  ω     61.00 106.00   1.00   20.00    --  103.72 -94.00 120.00   45
  9  ω     76.00 107.00   1.00   20.00    --  103.72-104.00-142.00   31
 10  ω    137.00 177.00   1.00   20.00    --  103.72  77.00-180.00   40
 11  ω    127.00 162.00   1.00   20.00    --  103.72 125.00-150.00   35
 12  ω     76.00 173.00   1.00   20.00    --  103.72  15.00-120.00   97
 13  ω     93.00 128.00   1.00   20.00    --  103.72 -45.00-120.00   35
 14  ω     33.00 111.00   1.00   20.00    --  103.72-125.00   0.00   78
 15  ω     32.00 108.00   1.00   20.00    --  103.72 -45.00  90.00   76
 16  ω    111.00 136.00   1.00   20.00    --  103.72  77.00-120.00   25
 17  ω     21.00  74.00   1.00   20.00    --  103.72 -94.00 -90.00   53
 18  ω     56.00 156.00   1.00   20.00    --  103.72 -15.00   0.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1852620000
_diffrn_orient_matrix_UB_12      0.0248504000
_diffrn_orient_matrix_UB_13      0.0013456000
_diffrn_orient_matrix_UB_21      0.0443900000
_diffrn_orient_matrix_UB_22      0.0763538000
_diffrn_orient_matrix_UB_23      0.0773943000
_diffrn_orient_matrix_UB_31      -0.0453496000
_diffrn_orient_matrix_UB_32      -0.1643226000
_diffrn_orient_matrix_UB_33      0.0213702000
_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              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4155
_reflns_number_total             5478
_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 1.171.43.143a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.143a 64-bit (release 25-10-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.238
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         5478
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0479
_refine_ls_restrained_S_all      1.043
_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)+(0.0575P)²+0.1440P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1150
_refine_ls_wR_factor_ref         0.1294
_refine_special_details          
;
 ?
;
_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, All O(H,H) groups
2.a Free rotating group:
 O5(H5A,H5B)
2.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C15(H15A,H15B), C23(H23A,H23B), C16(H16A,H16B), C19(H19A,
 H19B), C2(H2A,H2B), C12(H12A,H12B), C13(H13A,H13B), C20(H20A,H20B), C24(H24A,
 H24B), C17(H17A,H17B), C21(H21A,H21B), C25(H25A,H25B)
2.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C5(H5), C8(H8), C6(H6)
2.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C14(H14A,H14B,H14C), C22(H22A,H22B,H22C), C26(H26A,H26B,
 H26C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F001 F 1.2109(2) 0.79496(18) 0.93982(7) 0.0601(4) Uani 1 1 d . . . . .
O3 O 1.33749(17) 1.30960(15) 0.68734(7) 0.0363(3) Uani 1 1 d . . . . .
O2 O 1.08090(18) 1.15051(15) 0.44493(7) 0.0397(3) Uani 1 1 d . . . . .
O5 O 1.33434(18) 1.45744(17) 0.30276(8) 0.0423(4) Uani 1 1 d G . . . .
H5A H 1.4365 1.5341 0.3110 0.063 Uiso 1 1 d G U . . .
H5B H 1.3232 1.4180 0.3412 0.063 Uiso 1 1 d G U . . .
O4 O 1.0576(2) 0.93094(18) 0.93877(7) 0.0431(4) Uani 1 1 d . . . . .
N3 N 0.52652(17) -0.06021(16) 0.72862(7) 0.0227(3) Uani 1 1 d . . . . .
N2 N 1.09603(19) 1.07429(18) 0.67010(8) 0.0275(3) Uani 1 1 d . . . . .
O1 O 1.3284(2) 1.32446(18) 0.42268(8) 0.0535(4) Uani 1 1 d . . . . .
F009 F 1.1511(3) 0.8757(2) 1.03385(7) 0.0799(6) Uani 1 1 d . . . . .
N1 N 1.1915(2) 1.19208(19) 0.57810(8) 0.0347(4) Uani 1 1 d . . . . .
F00B F 1.3329(2) 1.0380(2) 0.98205(10) 0.0976(7) Uani 1 1 d . . . . .
C4 C 1.0925(2) 1.0472(2) 0.73880(9) 0.0239(4) Uani 1 1 d . . . . .
C9 C 1.0023(2) 0.8907(2) 0.74804(9) 0.0265(4) Uani 1 1 d . . . . .
H9 H 0.9467 0.8098 0.7084 0.032 Uiso 1 1 calc R U . . .
C11 C 0.6421(2) -0.0119(2) 0.67464(9) 0.0254(4) Uani 1 1 d . . . . .
H11A H 0.7611 0.0449 0.6994 0.031 Uiso 1 1 calc R U . . .
H11B H 0.6316 -0.1095 0.6458 0.031 Uiso 1 1 calc R U . . .
C3 C 1.2170(2) 1.2003(2) 0.64734(9) 0.0257(4) Uani 1 1 d . . . . .
C15 C 0.3438(2) -0.1643(2) 0.69392(9) 0.0250(4) Uani 1 1 d . . . . .
H15A H 0.3076 -0.1048 0.6619 0.030 Uiso 1 1 calc R U . . .
H15B H 0.2715 -0.1829 0.7304 0.030 Uiso 1 1 calc R U . . .
C23 C 0.5264(2) 0.0836(2) 0.77194(9) 0.0271(4) Uani 1 1 d . . . . .
H23A H 0.4765 0.1358 0.7409 0.032 Uiso 1 1 calc R U . . .
H23B H 0.4513 0.0463 0.8067 0.032 Uiso 1 1 calc R U . . .
C16 C 0.3093(2) -0.3245(2) 0.65308(10) 0.0284(4) Uani 1 1 d . . . . .
H16A H 0.3624 -0.3786 0.6815 0.034 Uiso 1 1 calc R U . . .
H16B H 0.3595 -0.3092 0.6101 0.034 Uiso 1 1 calc R U . . .
C19 C 0.5929(2) -0.1501(2) 0.77476(9) 0.0259(4) Uani 1 1 d . . . . .
H19A H 0.6008 -0.2371 0.7445 0.031 Uiso 1 1 calc R U . . .
H19B H 0.7095 -0.0770 0.7986 0.031 Uiso 1 1 calc R U . . .
C2 C 1.3024(2) 1.3045(2) 0.54019(9) 0.0300(4) Uani 1 1 d . . . . .
H2A H 1.4172 1.3076 0.5489 0.036 Uiso 1 1 calc R U . . .
H2B H 1.3124 1.4119 0.5565 0.036 Uiso 1 1 calc R U . . .
C1 C 1.2309(3) 1.2562(2) 0.46232(10) 0.0311(4) Uani 1 1 d . . . . .
C12 C 0.6085(2) 0.0927(2) 0.62635(9) 0.0273(4) Uani 1 1 d . . . . .
H12A H 0.6221 0.1929 0.6540 0.033 Uiso 1 1 calc R U . . .
H12B H 0.4907 0.0376 0.6003 0.033 Uiso 1 1 calc R U . . .
C5 C 1.1685(2) 1.1664(2) 0.79722(9) 0.0297(4) Uani 1 1 d . . . . .
H5 H 1.2273 1.2740 0.7917 0.036 Uiso 1 1 calc R U . . .
C8 C 0.9928(2) 0.8514(2) 0.81430(10) 0.0299(4) Uani 1 1 d . . . . .
H8 H 0.9319 0.7444 0.8204 0.036 Uiso 1 1 calc R U . . .
C7 C 1.0731(2) 0.9704(2) 0.87101(10) 0.0312(4) Uani 1 1 d . . . . .
C13 C 0.7345(2) 0.1286(2) 0.57547(10) 0.0331(4) Uani 1 1 d . . . . .
H13A H 0.8516 0.1766 0.6023 0.040 Uiso 1 1 calc R U . . .
H13B H 0.7163 0.0278 0.5469 0.040 Uiso 1 1 calc R U . . .
C20 C 0.4885(2) -0.2205(2) 0.82939(10) 0.0303(4) Uani 1 1 d . . . . .
H20A H 0.3686 -0.2863 0.8071 0.036 Uiso 1 1 calc R U . . .
H20B H 0.4919 -0.1341 0.8640 0.036 Uiso 1 1 calc R U . . .
C6 C 1.1578(3) 1.1267(2) 0.86354(10) 0.0345(4) Uani 1 1 d . . . . .
H6 H 1.2086 1.2072 0.9035 0.041 Uiso 1 1 calc R U . . .
C24 C 0.6991(3) 0.2066(2) 0.81011(10) 0.0328(4) Uani 1 1 d . . . . .
H24A H 0.7548 0.1550 0.8389 0.039 Uiso 1 1 calc R U . . .
H24B H 0.7721 0.2541 0.7759 0.039 Uiso 1 1 calc R U . . .
C17 C 0.1170(2) -0.4265(2) 0.63414(10) 0.0333(4) Uani 1 1 d . . . . .
H17A H 0.0618 -0.3605 0.6174 0.040 Uiso 1 1 calc R U . . .
H17B H 0.0938 -0.5135 0.5955 0.040 Uiso 1 1 calc R U . . .
C18 C 0.0390(3) -0.4978(2) 0.69540(11) 0.0387(5) Uani 1 1 d . . . . .
H18A H -0.0845 -0.5560 0.6814 0.058 Uiso 1 1 calc R U . . .
H18B H 0.0657 -0.4126 0.7345 0.058 Uiso 1 1 calc R U . . .
H18C H 0.0859 -0.5707 0.7096 0.058 Uiso 1 1 calc R U . . .
C14 C 0.7173(3) 0.2405(3) 0.52730(11) 0.0409(5) Uani 1 1 d . . . . .
H14A H 0.7995 0.2579 0.4955 0.061 Uiso 1 1 calc R U . . .
H14B H 0.7396 0.3422 0.5551 0.061 Uiso 1 1 calc R U . . .
H14C H 0.6019 0.1935 0.5003 0.061 Uiso 1 1 calc R U . . .
C10 C 1.1861(3) 0.9123(3) 0.97231(11) 0.0450(5) Uani 1 1 d . . . . .
C21 C 0.5581(3) -0.3219(3) 0.86574(11) 0.0439(5) Uani 1 1 d . . . . .
H21A H 0.6747 -0.2533 0.8911 0.053 Uiso 1 1 calc R U . . .
H21B H 0.5652 -0.4009 0.8302 0.053 Uiso 1 1 calc R U . . .
C22 C 0.4495(3) -0.4084(3) 0.91683(12) 0.0497(6) Uani 1 1 d . . . . .
H22A H 0.3324 -0.4723 0.8926 0.075 Uiso 1 1 calc R U . . .
H22B H 0.4510 -0.3308 0.9547 0.075 Uiso 1 1 calc R U . . .
H22C H 0.4951 -0.4779 0.9361 0.075 Uiso 1 1 calc R U . . .
C25 C 0.6795(3) 0.3348(3) 0.85607(14) 0.0531(6) Uani 1 1 d . . . . .
H25A H 0.6021 0.2855 0.8886 0.064 Uiso 1 1 calc R U . . .
H25B H 0.6265 0.3875 0.8267 0.064 Uiso 1 1 calc R U . . .
C26 C 0.8469(4) 0.4589(3) 0.89780(13) 0.0589(7) Uani 1 1 d . . . . .
H26A H 0.9252 0.5068 0.8660 0.088 Uiso 1 1 calc R U . . .
H26B H 0.8966 0.4088 0.9293 0.088 Uiso 1 1 calc R U . . .
H26C H 0.8273 0.5414 0.9251 0.088 Uiso 1 1 calc R U . . .
H2 H 1.024(3) 0.990(3) 0.6374(11) 0.035(6) Uiso 1 1 d . . . . .
H1 H 1.102(3) 1.115(3) 0.5535(12) 0.038(6) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F001 C10 1.323(3) . ?
O3 C3 1.237(2) . ?
O2 C1 1.257(2) . ?
O5 H5A 0.8699 . ?
O5 H5B 0.8702 . ?
O4 C7 1.420(2) . ?
O4 C10 1.324(3) . ?
N3 C11 1.521(2) . ?
N3 C15 1.518(2) . ?
N3 C23 1.519(2) . ?
N3 C19 1.520(2) . ?
N2 C4 1.396(2) . ?
N2 C3 1.378(2) . ?
N2 H2 0.91(2) . ?
O1 C1 1.242(2) . ?
F009 C10 1.322(2) . ?
N1 C3 1.338(2) . ?
N1 C2 1.444(2) . ?
N1 H1 0.86(2) . ?
F00B C10 1.314(3) . ?
C4 C9 1.393(2) . ?
C4 C5 1.396(2) . ?
C9 H9 0.9500 . ?
C9 C8 1.387(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.520(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.521(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.518(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.533(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.512(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C1 1.526(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.529(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.390(3) . ?
C8 H8 0.9500 . ?
C8 C7 1.375(3) . ?
C7 C6 1.375(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.522(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.520(3) . ?
C6 H6 0.9500 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.507(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.525(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.520(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.515(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 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
H5A O5 H5B 104.5 . . ?
C10 O4 C7 116.35(16) . . ?
C15 N3 C11 111.04(13) . . ?
C15 N3 C23 106.68(12) . . ?
C15 N3 C19 110.49(12) . . ?
C23 N3 C11 111.42(13) . . ?
C23 N3 C19 110.44(13) . . ?
C19 N3 C11 106.82(12) . . ?
C4 N2 H2 114.6(13) . . ?
C3 N2 C4 126.51(16) . . ?
C3 N2 H2 117.5(13) . . ?
C3 N1 C2 125.01(16) . . ?
C3 N1 H1 118.7(15) . . ?
C2 N1 H1 116.2(15) . . ?
N2 C4 C5 124.22(16) . . ?
C9 C4 N2 116.52(16) . . ?
C9 C4 C5 119.24(16) . . ?
C4 C9 H9 119.6 . . ?
C8 C9 C4 120.88(17) . . ?
C8 C9 H9 119.6 . . ?
N3 C11 H11A 108.3 . . ?
N3 C11 H11B 108.3 . . ?
H11A C11 H11B 107.4 . . ?
C12 C11 N3 115.98(14) . . ?
C12 C11 H11A 108.3 . . ?
C12 C11 H11B 108.3 . . ?
O3 C3 N2 122.97(16) . . ?
O3 C3 N1 123.64(16) . . ?
N1 C3 N2 113.39(16) . . ?
N3 C15 H15A 108.2 . . ?
N3 C15 H15B 108.2 . . ?
N3 C15 C16 116.21(14) . . ?
H15A C15 H15B 107.4 . . ?
C16 C15 H15A 108.2 . . ?
C16 C15 H15B 108.2 . . ?
N3 C23 H23A 108.4 . . ?
N3 C23 H23B 108.4 . . ?
H23A C23 H23B 107.5 . . ?
C24 C23 N3 115.53(15) . . ?
C24 C23 H23A 108.4 . . ?
C24 C23 H23B 108.4 . . ?
C15 C16 H16A 109.8 . . ?
C15 C16 H16B 109.8 . . ?
C15 C16 C17 109.35(15) . . ?
H16A C16 H16B 108.3 . . ?
C17 C16 H16A 109.8 . . ?
C17 C16 H16B 109.8 . . ?
N3 C19 H19A 108.3 . . ?
N3 C19 H19B 108.3 . . ?
H19A C19 H19B 107.4 . . ?
C20 C19 N3 115.93(14) . . ?
C20 C19 H19A 108.3 . . ?
C20 C19 H19B 108.3 . . ?
N1 C2 H2A 109.7 . . ?
N1 C2 H2B 109.7 . . ?
N1 C2 C1 109.82(15) . . ?
H2A C2 H2B 108.2 . . ?
C1 C2 H2A 109.7 . . ?
C1 C2 H2B 109.7 . . ?
O2 C1 C2 116.82(16) . . ?
O1 C1 O2 126.82(18) . . ?
O1 C1 C2 116.35(17) . . ?
C11 C12 H12A 109.9 . . ?
C11 C12 H12B 109.9 . . ?
C11 C12 C13 109.02(15) . . ?
H12A C12 H12B 108.3 . . ?
C13 C12 H12A 109.9 . . ?
C13 C12 H12B 109.9 . . ?
C4 C5 H5 120.2 . . ?
C6 C5 C4 119.69(17) . . ?
C6 C5 H5 120.2 . . ?
C9 C8 H8 120.6 . . ?
C7 C8 C9 118.71(17) . . ?
C7 C8 H8 120.6 . . ?
C8 C7 O4 118.65(17) . . ?
C6 C7 O4 119.49(18) . . ?
C6 C7 C8 121.72(17) . . ?
C12 C13 H13A 109.0 . . ?
C12 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C14 C13 C12 113.00(17) . . ?
C14 C13 H13A 109.0 . . ?
C14 C13 H13B 109.0 . . ?
C19 C20 H20A 109.7 . . ?
C19 C20 H20B 109.7 . . ?
C19 C20 C21 110.05(15) . . ?
H20A C20 H20B 108.2 . . ?
C21 C20 H20A 109.7 . . ?
C21 C20 H20B 109.7 . . ?
C5 C6 H6 120.2 . . ?
C7 C6 C5 119.68(18) . . ?
C7 C6 H6 120.2 . . ?
C23 C24 H24A 109.6 . . ?
C23 C24 H24B 109.6 . . ?
H24A C24 H24B 108.1 . . ?
C25 C24 C23 110.16(17) . . ?
C25 C24 H24A 109.6 . . ?
C25 C24 H24B 109.6 . . ?
C16 C17 H17A 109.0 . . ?
C16 C17 H17B 109.0 . . ?
H17A C17 H17B 107.8 . . ?
C18 C17 C16 112.78(16) . . ?
C18 C17 H17A 109.0 . . ?
C18 C17 H17B 109.0 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
F001 C10 O4 112.81(19) . . ?
F009 C10 F001 106.73(17) . . ?
F009 C10 O4 108.5(2) . . ?
F00B C10 F001 105.7(2) . . ?
F00B C10 O4 114.34(18) . . ?
F00B C10 F009 108.4(2) . . ?
C20 C21 H21A 109.0 . . ?
C20 C21 H21B 109.0 . . ?
C20 C21 C22 112.84(18) . . ?
H21A C21 H21B 107.8 . . ?
C22 C21 H21A 109.0 . . ?
C22 C21 H21B 109.0 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C25 H25A 109.0 . . ?
C24 C25 H25B 109.0 . . ?
C24 C25 C26 113.0(2) . . ?
H25A C25 H25B 107.8 . . ?
C26 C25 H25A 109.0 . . ?
C26 C25 H25B 109.0 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 C7 C6 C5 -177.95(17) . . . . ?
N3 C11 C12 C13 -179.58(14) . . . . ?
N3 C15 C16 C17 168.79(15) . . . . ?
N3 C23 C24 C25 -174.81(16) . . . . ?
N3 C19 C20 C21 173.56(16) . . . . ?
N2 C4 C9 C8 179.35(16) . . . . ?
N2 C4 C5 C6 -179.95(18) . . . . ?
N1 C2 C1 O2 12.2(2) . . . . ?
N1 C2 C1 O1 -166.92(17) . . . . ?
C4 N2 C3 O3 -2.3(3) . . . . ?
C4 N2 C3 N1 177.44(17) . . . . ?
C4 C9 C8 C7 0.5(3) . . . . ?
C4 C5 C6 C7 0.3(3) . . . . ?
C9 C4 C5 C6 2.0(3) . . . . ?
C9 C8 C7 O4 177.55(16) . . . . ?
C9 C8 C7 C6 1.9(3) . . . . ?
C11 N3 C15 C16 64.22(18) . . . . ?
C11 N3 C23 C24 -57.18(19) . . . . ?
C11 N3 C19 C20 -175.67(15) . . . . ?
C11 C12 C13 C14 -176.84(16) . . . . ?
C3 N2 C4 C9 -156.37(17) . . . . ?
C3 N2 C4 C5 25.5(3) . . . . ?
C3 N1 C2 C1 -179.67(18) . . . . ?
C15 N3 C11 C12 64.59(18) . . . . ?
C15 N3 C23 C24 -178.52(15) . . . . ?
C15 N3 C19 C20 -54.79(19) . . . . ?
C15 C16 C17 C18 -77.3(2) . . . . ?
C23 N3 C11 C12 -54.19(19) . . . . ?
C23 N3 C15 C16 -174.19(14) . . . . ?
C23 N3 C19 C20 63.01(18) . . . . ?
C23 C24 C25 C26 177.95(19) . . . . ?
C19 N3 C11 C12 -174.89(14) . . . . ?
C19 N3 C15 C16 -54.12(19) . . . . ?
C19 N3 C23 C24 61.37(19) . . . . ?
C19 C20 C21 C22 -174.82(18) . . . . ?
C2 N1 C3 O3 2.4(3) . . . . ?
C2 N1 C3 N2 -177.30(17) . . . . ?
C5 C4 C9 C8 -2.5(3) . . . . ?
C8 C7 C6 C5 -2.4(3) . . . . ?
C7 O4 C10 F001 -61.7(2) . . . . ?
C7 O4 C10 F009 -179.76(17) . . . . ?
C7 O4 C10 F00B 59.2(3) . . . . ?
C10 O4 C7 C8 98.8(2) . . . . ?
C10 O4 C7 C6 -85.5(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 1.211
_oxdiff_exptl_absorpt_empirical_full_min 0.850
