# 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_n6
_database_code_depnum_ccdc_archive 'CCDC 2505925'
loop_
_audit_author_name
_audit_author_address
'Tingguo Xu'
;guangxi university
China
;
_audit_update_record             
;
2025-11-26 deposited with the CCDC.	2026-02-20 downloaded from the CCDC.
;
_audit_creation_date             2024-03-07
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H26 N6'
_chemical_formula_sum            'C20 H26 N6'
_chemical_formula_weight         350.47
_chemical_absolute_configuration ad
_chemical_melting_point          ?
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'
N N 0.0311 0.0180 '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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.86561(10)
_cell_length_b                   14.71412(15)
_cell_length_c                   13.82658(18)
_cell_angle_alpha                90
_cell_angle_beta                 90.0907(10)
_cell_angle_gamma                90
_cell_volume                     1803.67(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11903
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.7020
_cell_measurement_theta_min      2.9650
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.633
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87571
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16284
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.859
_diffrn_reflns_theta_min         3.196
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -129.00  47.00   1.00    1.00    --  -40.73   0.00  90.00  176
  2  ω     23.00  97.00   1.00    1.00    --   40.73-125.00  30.00   74
  3  ω     70.00 118.00   1.00    1.00    --   40.73 162.00 -41.00   48
  4  ω     75.00 178.00   1.00    1.00    --  107.58  77.00-180.00  103
  5  ω     94.00 178.00   1.00    1.00    --  107.58 125.00-150.00   84
  6  ω     25.00 109.00   1.00    1.00    --  107.58 -94.00 150.00   84
  7  ω     94.00 178.00   1.00    1.00    --  107.58 125.00  60.00   84
  8  ω     31.00 136.00   1.00    1.00    --  107.58 -30.00   0.00  105
  9  ω     94.00 178.00   1.00    1.00    --  107.58 125.00 -30.00   84
 10  ω     34.00 122.00   1.00    1.00    --  107.58-125.00 -60.00   88
 11  ω   -115.00 -70.00   1.00    1.00    --  -40.73 -38.00   0.00   45
 12  ω    -20.00  27.00   1.00    1.00    --  -40.98  77.00-120.00   47
 13  ω     32.00  64.00   1.00    1.00    --   40.98  38.00-120.00   32
 14  ω     24.00  51.00   1.00    1.00    --   40.98-125.00 120.00   27
 15  ω     84.00 144.00   1.00    1.00    --  107.58  45.00-120.00   60
 16  ω    117.00 176.00   1.00    1.00    --  107.58  77.00 150.00   59
 17  ω     75.00 100.00   1.00    1.00    --  107.58  77.00 150.00   25
 18  ω     80.00 105.00   1.00    1.00    --  107.58  61.00-150.00   25
 19  ω     27.00 102.00   1.00    1.00    --  107.58 -94.00   0.00   75
 20  ω     58.00 102.00   1.00    1.00    --  107.58 -94.00  60.00   44
 21  ω     81.00 112.00   1.00    1.00    --  107.58  61.00-180.00   31
 22  ω     83.00 109.00   1.00    1.00    --  107.58  45.00-150.00   26
 23  ω    103.00 129.00   1.00    1.00    --  107.58  45.00 150.00   26
 24  ω     86.00 147.00   1.00    1.00    --  107.58  77.00 120.00   61
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0880563000
_diffrn_orient_matrix_UB_12      0.0680337000
_diffrn_orient_matrix_UB_13      -0.0630935000
_diffrn_orient_matrix_UB_21      0.0845319000
_diffrn_orient_matrix_UB_22      0.0342933000
_diffrn_orient_matrix_UB_23      0.0903236000
_diffrn_orient_matrix_UB_31      0.1236812000
_diffrn_orient_matrix_UB_32      -0.0718118000
_diffrn_orient_matrix_UB_33      -0.0165951000
_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         0.885
_reflns_Friedel_fraction_full    0.986
_reflns_Friedel_fraction_max     0.947
_reflns_number_gt                6997
_reflns_number_total             7081
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.253
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details 
;
 Flack x determined using 3087 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.09(14)
_refine_ls_extinction_coef       0.0058(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         7081
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0548
_refine_ls_restrained_S_all      1.082
_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)+(0.0588P)²+1.6888P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1472
_refine_ls_wR_factor_ref         0.1476
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1), C5(H5), C6(H6), C10(H10), C29(H29), C30(H30), C32(H32), C36(H36)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C40(H40A,H40B), C8(H8A,
 H8B), C9(H9A,H9B), C11(H11A,H11B), C12(H12A,H12B), C27(H27A,H27B), C28(H28A,
 H28B), C31(H31A,H31B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B),
 C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B)
2.c Aromatic/amide H refined with riding coordinates:
 C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24)
;
_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
N1 N 0.0146(4) 0.7139(2) 0.9306(3) 0.0302(8) Uani 1 1 d . . . . .
N2 N 0.1735(4) 0.6044(2) 0.7201(2) 0.0247(7) Uani 1 1 d . . . . .
N3 N 0.0874(4) 0.5656(2) 0.5617(2) 0.0245(7) Uani 1 1 d . . . . .
N4 N 0.1428(4) 0.5858(2) 0.4705(2) 0.0276(7) Uani 1 1 d . . . . .
N5 N -0.1392(5) 0.4770(3) 0.3173(3) 0.0437(10) Uani 1 1 d . . . . .
N6 N 0.1250(4) 0.5820(3) 0.3041(3) 0.0362(9) Uani 1 1 d . . . . .
C7 C 0.0216(5) 0.5858(3) 0.7570(3) 0.0269(8) Uani 1 1 d . . . . .
H7A H -0.023894 0.537183 0.719543 0.032 Uiso 1 1 calc R U . . .
H7B H -0.040593 0.639560 0.749713 0.032 Uiso 1 1 calc R U . . .
C1 C 0.2620(5) 0.6533(3) 0.8797(3) 0.0296(9) Uani 1 1 d . . . . .
H1 H 0.322244 0.597681 0.885204 0.036 Uiso 1 1 calc R U . . .
C2 C 0.3398(6) 0.7252(4) 0.9428(4) 0.0407(11) Uani 1 1 d . . . . .
H2A H 0.359726 0.700022 1.006457 0.049 Uiso 1 1 calc R U . . .
H2B H 0.435619 0.741834 0.914064 0.049 Uiso 1 1 calc R U . . .
C3 C 0.2420(6) 0.8086(3) 0.9524(4) 0.0455(12) Uani 1 1 d . . . . .
H3A H 0.231096 0.837579 0.889827 0.055 Uiso 1 1 calc R U . . .
H3B H 0.289452 0.851528 0.996134 0.055 Uiso 1 1 calc R U . . .
C4 C 0.0879(6) 0.7826(3) 0.9909(4) 0.0416(11) Uani 1 1 d . . . . .
H4A H 0.098566 0.759330 1.056230 0.050 Uiso 1 1 calc R U . . .
H4B H 0.024677 0.836344 0.993635 0.050 Uiso 1 1 calc R U . . .
C5 C 0.1079(5) 0.6319(3) 0.9229(3) 0.0261(8) Uani 1 1 d . . . . .
H5 H 0.123842 0.608085 0.988286 0.031 Uiso 1 1 calc R U . . .
C6 C 0.0274(5) 0.5584(3) 0.8635(3) 0.0277(8) Uani 1 1 d . . . . .
H6 H 0.087585 0.502669 0.868159 0.033 Uiso 1 1 calc R U . . .
C40 C -0.1315(5) 0.6932(3) 0.9741(3) 0.0352(10) Uani 1 1 d . . . . .
H40A H -0.189651 0.748812 0.979469 0.042 Uiso 1 1 calc R U . . .
H40B H -0.115769 0.669616 1.038802 0.042 Uiso 1 1 calc R U . . .
C8 C -0.2208(5) 0.6244(3) 0.9156(3) 0.0386(11) Uani 1 1 d . . . . .
H8A H -0.244512 0.649351 0.852470 0.046 Uiso 1 1 calc R U . . .
H8B H -0.314844 0.610673 0.948314 0.046 Uiso 1 1 calc R U . . .
C9 C -0.1278(5) 0.5378(3) 0.9042(3) 0.0345(10) Uani 1 1 d . . . . .
H9A H -0.117074 0.508451 0.966685 0.041 Uiso 1 1 calc R U . . .
H9B H -0.180119 0.496197 0.861352 0.041 Uiso 1 1 calc R U . . .
C10 C 0.2560(5) 0.6774(3) 0.7716(3) 0.0259(8) Uani 1 1 d . . . . .
H10 H 0.202140 0.735047 0.763184 0.031 Uiso 1 1 calc R U . . .
C11 C 0.4138(5) 0.6860(3) 0.7294(3) 0.0316(9) Uani 1 1 d . . . . .
H11A H 0.466379 0.628738 0.737599 0.038 Uiso 1 1 calc R U . . .
H11B H 0.468871 0.732010 0.765256 0.038 Uiso 1 1 calc R U . . .
C12 C 0.4138(5) 0.7113(3) 0.6224(3) 0.0375(10) Uani 1 1 d . . . . .
H12A H 0.390722 0.775410 0.615026 0.045 Uiso 1 1 calc R U . . .
H12B H 0.512668 0.700192 0.594987 0.045 Uiso 1 1 calc R U . . .
C13 C 0.2980(5) 0.6555(3) 0.5705(3) 0.0295(9) Uani 1 1 d . . . . .
C14 C 0.1837(4) 0.6080(3) 0.6202(3) 0.0243(8) Uani 1 1 d . . . . .
C15 C 0.2693(5) 0.6383(3) 0.4748(3) 0.0312(9) Uani 1 1 d . . . . .
H15 H 0.325691 0.658717 0.422496 0.037 Uiso 1 1 calc R U . . .
C16 C 0.0659(5) 0.5563(3) 0.3891(3) 0.0295(9) Uani 1 1 d . . . . .
C17 C -0.0654(5) 0.5047(3) 0.3950(3) 0.0354(10) Uani 1 1 d . . . . .
H17 H -0.102320 0.489188 0.455717 0.042 Uiso 1 1 calc R U . . .
C18 C -0.0805(6) 0.5014(4) 0.2319(4) 0.0432(12) Uani 1 1 d . . . . .
H18 H -0.128615 0.483275 0.175280 0.052 Uiso 1 1 calc R U . . .
C19 C 0.0476(6) 0.5518(3) 0.2261(3) 0.0406(11) Uani 1 1 d . . . . .
H19 H 0.083981 0.566440 0.164961 0.049 Uiso 1 1 calc R U . . .
N7 N 0.2946(4) 0.4001(3) 0.0928(3) 0.0316(8) Uani 1 1 d . . . . .
N8 N 0.5592(4) 0.5036(3) 0.0827(3) 0.0342(8) Uani 1 1 d . . . . .
N9 N 0.3178(4) 0.3922(2) 0.2592(2) 0.0252(7) Uani 1 1 d . . . . .
N10 N 0.3917(4) 0.4159(2) 0.3437(2) 0.0251(7) Uani 1 1 d . . . . .
N11 N 0.3410(4) 0.3830(2) 0.5091(2) 0.0251(7) Uani 1 1 d . . . . .
N12 N 0.5418(4) 0.2885(2) 0.7107(3) 0.0283(7) Uani 1 1 d . . . . .
C20 C 0.3531(5) 0.4281(3) 0.0090(3) 0.0339(9) Uani 1 1 d . . . . .
H20 H 0.303760 0.412797 -0.048128 0.041 Uiso 1 1 calc R U . . .
C21 C 0.4825(5) 0.4783(3) 0.0038(3) 0.0316(9) Uani 1 1 d . . . . .
H21 H 0.518405 0.495431 -0.056712 0.038 Uiso 1 1 calc R U . . .
C22 C 0.5044(5) 0.4750(3) 0.1670(3) 0.0297(9) Uani 1 1 d . . . . .
H22 H 0.554633 0.489686 0.223977 0.036 Uiso 1 1 calc R U . . .
C23 C 0.3724(4) 0.4231(3) 0.1709(3) 0.0241(8) Uani 1 1 d . . . . .
C24 C 0.1942(4) 0.3386(3) 0.2755(3) 0.0262(8) Uani 1 1 d . . . . .
H24 H 0.128541 0.315479 0.229152 0.031 Uiso 1 1 calc R U . . .
C25 C 0.1863(4) 0.3257(3) 0.3723(3) 0.0259(8) Uani 1 1 d . . . . .
C26 C 0.3101(4) 0.3756(3) 0.4119(3) 0.0230(8) Uani 1 1 d . . . . .
C27 C 0.0825(5) 0.2734(3) 0.4368(3) 0.0332(10) Uani 1 1 d . . . . .
H27A H 0.104775 0.208962 0.432381 0.040 Uiso 1 1 calc R U . . .
H27B H -0.021221 0.282742 0.416718 0.040 Uiso 1 1 calc R U . . .
C28 C 0.1035(5) 0.3056(3) 0.5403(3) 0.0317(9) Uani 1 1 d . . . . .
H28A H 0.053300 0.263307 0.583408 0.038 Uiso 1 1 calc R U . . .
H28B H 0.054961 0.364303 0.547636 0.038 Uiso 1 1 calc R U . . .
C29 C 0.2682(4) 0.3142(3) 0.5710(3) 0.0256(8) Uani 1 1 d . . . . .
H29 H 0.318946 0.255537 0.562484 0.031 Uiso 1 1 calc R U . . .
C30 C 0.2818(4) 0.3445(3) 0.6771(3) 0.0271(8) Uani 1 1 d . . . . .
H30 H 0.219943 0.399224 0.684691 0.033 Uiso 1 1 calc R U . . .
C31 C 0.4943(4) 0.4094(3) 0.5338(3) 0.0263(8) Uani 1 1 d . . . . .
H31A H 0.526389 0.457984 0.491045 0.032 Uiso 1 1 calc R U . . .
H31B H 0.561058 0.358070 0.523820 0.032 Uiso 1 1 calc R U . . .
C32 C 0.5069(4) 0.4408(3) 0.6367(3) 0.0261(8) Uani 1 1 d . . . . .
H32 H 0.445086 0.495652 0.643360 0.031 Uiso 1 1 calc R U . . .
C33 C 0.6690(5) 0.4663(3) 0.6634(3) 0.0303(9) Uani 1 1 d . . . . .
H33A H 0.710618 0.505698 0.614001 0.036 Uiso 1 1 calc R U . . .
H33B H 0.669480 0.499203 0.724206 0.036 Uiso 1 1 calc R U . . .
C34 C 0.7670(5) 0.3811(3) 0.6729(3) 0.0352(10) Uani 1 1 d . . . . .
H34A H 0.779302 0.353171 0.609832 0.042 Uiso 1 1 calc R U . . .
H34B H 0.866063 0.397803 0.696822 0.042 Uiso 1 1 calc R U . . .
C35 C 0.6956(5) 0.3144(3) 0.7409(3) 0.0342(10) Uani 1 1 d . . . . .
H35A H 0.757884 0.260301 0.744269 0.041 Uiso 1 1 calc R U . . .
H35B H 0.691688 0.340882 0.805061 0.041 Uiso 1 1 calc R U . . .
C36 C 0.4443(5) 0.3697(3) 0.7063(3) 0.0255(8) Uani 1 1 d . . . . .
H36 H 0.441133 0.396721 0.771072 0.031 Uiso 1 1 calc R U . . .
C37 C 0.2212(5) 0.2729(3) 0.7482(3) 0.0355(10) Uani 1 1 d . . . . .
H37A H 0.210339 0.300166 0.811677 0.043 Uiso 1 1 calc R U . . .
H37B H 0.122209 0.252989 0.726946 0.043 Uiso 1 1 calc R U . . .
C38 C 0.3259(6) 0.1910(4) 0.7552(4) 0.0403(11) Uani 1 1 d . . . . .
H38A H 0.289764 0.149756 0.804740 0.048 Uiso 1 1 calc R U . . .
H38B H 0.326629 0.158654 0.694020 0.048 Uiso 1 1 calc R U . . .
C39 C 0.4838(6) 0.2220(3) 0.7798(4) 0.0382(10) Uani 1 1 d . . . . .
H39A H 0.483941 0.248587 0.843950 0.046 Uiso 1 1 calc R U . . .
H39B H 0.550411 0.169670 0.780850 0.046 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C4 1.462(6) . ?
N1 C5 1.467(5) . ?
N1 C40 1.461(6) . ?
N2 C7 1.466(5) . ?
N2 C10 1.481(5) . ?
N2 C14 1.386(5) . ?
N3 N4 1.386(5) . ?
N3 C14 1.330(5) . ?
N4 C15 1.363(6) . ?
N4 C16 1.386(5) . ?
N5 C17 1.321(6) . ?
N5 C18 1.339(7) . ?
N6 C16 1.342(6) . ?
N6 C19 1.352(6) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C6 1.527(5) . ?
C1 H1 0.9800 . ?
C1 C2 1.535(6) . ?
C1 C5 1.524(6) . ?
C1 C10 1.538(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.509(8) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.516(7) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5 0.9800 . ?
C5 C6 1.534(5) . ?
C6 H6 0.9800 . ?
C6 C9 1.518(6) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C8 1.517(7) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.526(7) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10 0.9800 . ?
C10 C11 1.522(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.525(6) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.497(6) . ?
C13 C14 1.410(6) . ?
C13 C15 1.370(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.392(7) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C18 C19 1.359(8) . ?
C19 H19 0.9300 . ?
N7 C20 1.335(6) . ?
N7 C23 1.325(5) . ?
N8 C21 1.338(6) . ?
N8 C22 1.332(6) . ?
N9 N10 1.384(4) . ?
N9 C23 1.390(5) . ?
N9 C24 1.369(5) . ?
N10 C26 1.330(5) . ?
N11 C26 1.375(5) . ?
N11 C29 1.475(5) . ?
N11 C31 1.454(5) . ?
N12 C35 1.475(5) . ?
N12 C36 1.475(5) . ?
N12 C39 1.461(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.366(7) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C22 C23 1.399(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.354(6) . ?
C25 C26 1.429(5) . ?
C25 C27 1.495(6) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.519(6) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.525(5) . ?
C29 H29 0.9800 . ?
C29 C30 1.538(6) . ?
C30 H30 0.9800 . ?
C30 C36 1.541(5) . ?
C30 C37 1.538(6) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.500(5) . ?
C32 H32 0.9800 . ?
C32 C33 1.530(5) . ?
C32 C36 1.527(6) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.530(6) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.499(7) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36 0.9800 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.525(7) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C39 1.511(7) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?

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
C4 N1 C5 111.1(4) . . ?
C40 N1 C4 107.7(4) . . ?
C40 N1 C5 111.0(3) . . ?
C7 N2 C10 115.0(3) . . ?
C14 N2 C7 114.5(3) . . ?
C14 N2 C10 114.7(3) . . ?
C14 N3 N4 103.0(3) . . ?
N3 N4 C16 119.8(3) . . ?
C15 N4 N3 112.0(3) . . ?
C15 N4 C16 128.1(4) . . ?
C17 N5 C18 116.2(5) . . ?
C16 N6 C19 114.1(4) . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
N2 C7 C6 110.8(3) . . ?
H7A C7 H7B 108.1 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C2 C1 H1 106.6 . . ?
C2 C1 C10 114.1(4) . . ?
C5 C1 H1 106.6 . . ?
C5 C1 C2 108.7(4) . . ?
C5 C1 C10 113.5(3) . . ?
C10 C1 H1 106.6 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
C3 C2 C1 110.6(4) . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C2 C3 H3A 109.6 . . ?
C2 C3 H3B 109.6 . . ?
C2 C3 C4 110.2(4) . . ?
H3A C3 H3B 108.1 . . ?
C4 C3 H3A 109.6 . . ?
C4 C3 H3B 109.6 . . ?
N1 C4 C3 112.0(4) . . ?
N1 C4 H4A 109.2 . . ?
N1 C4 H4B 109.2 . . ?
C3 C4 H4A 109.2 . . ?
C3 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
N1 C5 C1 111.4(3) . . ?
N1 C5 H5 107.9 . . ?
N1 C5 C6 110.9(3) . . ?
C1 C5 H5 107.9 . . ?
C1 C5 C6 110.6(3) . . ?
C6 C5 H5 107.9 . . ?
C7 C6 C5 110.2(3) . . ?
C7 C6 H6 107.6 . . ?
C5 C6 H6 107.6 . . ?
C9 C6 C7 112.4(3) . . ?
C9 C6 C5 111.3(3) . . ?
C9 C6 H6 107.6 . . ?
N1 C40 H40A 109.1 . . ?
N1 C40 H40B 109.1 . . ?
N1 C40 C8 112.5(4) . . ?
H40A C40 H40B 107.8 . . ?
C8 C40 H40A 109.1 . . ?
C8 C40 H40B 109.1 . . ?
C40 C8 H8A 109.8 . . ?
C40 C8 H8B 109.8 . . ?
C40 C8 C9 109.3(4) . . ?
H8A C8 H8B 108.3 . . ?
C9 C8 H8A 109.8 . . ?
C9 C8 H8B 109.8 . . ?
C6 C9 C8 111.2(4) . . ?
C6 C9 H9A 109.4 . . ?
C6 C9 H9B 109.4 . . ?
C8 C9 H9A 109.4 . . ?
C8 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
N2 C10 C1 108.4(3) . . ?
N2 C10 H10 109.3 . . ?
N2 C10 C11 109.3(3) . . ?
C1 C10 H10 109.3 . . ?
C11 C10 C1 111.2(3) . . ?
C11 C10 H10 109.3 . . ?
C10 C11 H11A 109.0 . . ?
C10 C11 H11B 109.0 . . ?
C10 C11 C12 113.1(4) . . ?
H11A C11 H11B 107.8 . . ?
C12 C11 H11A 109.0 . . ?
C12 C11 H11B 109.0 . . ?
C11 C12 H12A 109.8 . . ?
C11 C12 H12B 109.8 . . ?
H12A C12 H12B 108.3 . . ?
C13 C12 C11 109.3(4) . . ?
C13 C12 H12A 109.8 . . ?
C13 C12 H12B 109.8 . . ?
C14 C13 C12 122.1(4) . . ?
C15 C13 C12 133.6(4) . . ?
C15 C13 C14 104.2(4) . . ?
N2 C14 C13 123.5(4) . . ?
N3 C14 N2 123.1(4) . . ?
N3 C14 C13 113.4(4) . . ?
N4 C15 C13 107.3(4) . . ?
N4 C15 H15 126.3 . . ?
C13 C15 H15 126.3 . . ?
N4 C16 C17 122.2(4) . . ?
N6 C16 N4 115.5(4) . . ?
N6 C16 C17 122.2(4) . . ?
N5 C17 C16 122.2(4) . . ?
N5 C17 H17 118.9 . . ?
C16 C17 H17 118.9 . . ?
N5 C18 H18 119.2 . . ?
N5 C18 C19 121.6(4) . . ?
C19 C18 H18 119.2 . . ?
N6 C19 C18 123.7(5) . . ?
N6 C19 H19 118.2 . . ?
C18 C19 H19 118.2 . . ?
C23 N7 C20 115.2(4) . . ?
C22 N8 C21 116.1(4) . . ?
N10 N9 C23 119.6(3) . . ?
C24 N9 N10 112.6(3) . . ?
C24 N9 C23 127.8(3) . . ?
C26 N10 N9 103.2(3) . . ?
C26 N11 C29 115.1(3) . . ?
C26 N11 C31 115.8(3) . . ?
C31 N11 C29 117.2(3) . . ?
C36 N12 C35 110.1(3) . . ?
C39 N12 C35 108.3(3) . . ?
C39 N12 C36 111.3(3) . . ?
N7 C20 H20 118.6 . . ?
N7 C20 C21 122.7(4) . . ?
C21 C20 H20 118.6 . . ?
N8 C21 C20 122.2(4) . . ?
N8 C21 H21 118.9 . . ?
C20 C21 H21 118.9 . . ?
N8 C22 H22 119.6 . . ?
N8 C22 C23 120.9(4) . . ?
C23 C22 H22 119.6 . . ?
N7 C23 N9 116.8(4) . . ?
N7 C23 C22 122.9(4) . . ?
N9 C23 C22 120.4(4) . . ?
N9 C24 H24 126.7 . . ?
C25 C24 N9 106.7(3) . . ?
C25 C24 H24 126.7 . . ?
C24 C25 C26 105.4(3) . . ?
C24 C25 C27 134.0(4) . . ?
C26 C25 C27 120.6(4) . . ?
N10 C26 N11 123.4(3) . . ?
N10 C26 C25 112.1(3) . . ?
N11 C26 C25 124.5(4) . . ?
C25 C27 H27A 109.9 . . ?
C25 C27 H27B 109.9 . . ?
C25 C27 C28 109.0(3) . . ?
H27A C27 H27B 108.3 . . ?
C28 C27 H27A 109.9 . . ?
C28 C27 H27B 109.9 . . ?
C27 C28 H28A 108.8 . . ?
C27 C28 H28B 108.8 . . ?
C27 C28 C29 113.8(4) . . ?
H28A C28 H28B 107.7 . . ?
C29 C28 H28A 108.8 . . ?
C29 C28 H28B 108.8 . . ?
N11 C29 C28 108.4(3) . . ?
N11 C29 H29 109.5 . . ?
N11 C29 C30 108.6(3) . . ?
C28 C29 H29 109.5 . . ?
C28 C29 C30 111.2(3) . . ?
C30 C29 H29 109.5 . . ?
C29 C30 H30 107.3 . . ?
C29 C30 C36 113.1(3) . . ?
C36 C30 H30 107.3 . . ?
C37 C30 C29 112.6(3) . . ?
C37 C30 H30 107.3 . . ?
C37 C30 C36 108.9(3) . . ?
N11 C31 H31A 109.2 . . ?
N11 C31 H31B 109.2 . . ?
N11 C31 C32 111.9(3) . . ?
H31A C31 H31B 107.9 . . ?
C32 C31 H31A 109.2 . . ?
C32 C31 H31B 109.2 . . ?
C31 C32 H32 107.5 . . ?
C31 C32 C33 111.9(3) . . ?
C31 C32 C36 111.1(3) . . ?
C33 C32 H32 107.5 . . ?
C36 C32 H32 107.5 . . ?
C36 C32 C33 111.0(3) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 108.1 . . ?
C34 C33 C32 110.7(3) . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
C33 C34 H34A 109.6 . . ?
C33 C34 H34B 109.6 . . ?
H34A C34 H34B 108.1 . . ?
C35 C34 C33 110.5(4) . . ?
C35 C34 H34A 109.6 . . ?
C35 C34 H34B 109.6 . . ?
N12 C35 C34 112.5(4) . . ?
N12 C35 H35A 109.1 . . ?
N12 C35 H35B 109.1 . . ?
C34 C35 H35A 109.1 . . ?
C34 C35 H35B 109.1 . . ?
H35A C35 H35B 107.8 . . ?
N12 C36 C30 111.3(3) . . ?
N12 C36 C32 111.6(3) . . ?
N12 C36 H36 108.0 . . ?
C30 C36 H36 108.0 . . ?
C32 C36 C30 109.9(3) . . ?
C32 C36 H36 108.0 . . ?
C30 C37 H37A 109.3 . . ?
C30 C37 H37B 109.3 . . ?
H37A C37 H37B 108.0 . . ?
C38 C37 C30 111.6(4) . . ?
C38 C37 H37A 109.3 . . ?
C38 C37 H37B 109.3 . . ?
C37 C38 H38A 109.7 . . ?
C37 C38 H38B 109.7 . . ?
H38A C38 H38B 108.2 . . ?
C39 C38 C37 109.8(4) . . ?
C39 C38 H38A 109.7 . . ?
C39 C38 H38B 109.7 . . ?
N12 C39 C38 112.5(4) . . ?
N12 C39 H39A 109.1 . . ?
N12 C39 H39B 109.1 . . ?
C38 C39 H39A 109.1 . . ?
C38 C39 H39B 109.1 . . ?
H39A C39 H39B 107.8 . . ?

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
N1 C5 C6 C7 70.8(4) . . . . ?
N1 C5 C6 C9 -54.6(4) . . . . ?
N1 C40 C8 C9 57.0(5) . . . . ?
N2 C7 C6 C5 55.7(4) . . . . ?
N2 C7 C6 C9 -179.6(3) . . . . ?
N2 C10 C11 C12 61.2(5) . . . . ?
N3 N4 C15 C13 -1.3(5) . . . . ?
N3 N4 C16 N6 177.6(3) . . . . ?
N3 N4 C16 C17 -1.4(6) . . . . ?
N4 N3 C14 N2 -178.4(3) . . . . ?
N4 N3 C14 C13 0.7(4) . . . . ?
N4 C16 C17 N5 179.6(4) . . . . ?
N5 C18 C19 N6 -0.5(8) . . . . ?
N6 C16 C17 N5 0.6(7) . . . . ?
C7 N2 C10 C1 55.8(4) . . . . ?
C7 N2 C10 C11 177.1(3) . . . . ?
C7 N2 C14 N3 -24.9(5) . . . . ?
C7 N2 C14 C13 156.1(4) . . . . ?
C7 C6 C9 C8 -71.3(5) . . . . ?
C1 C2 C3 C4 55.3(5) . . . . ?
C1 C5 C6 C7 -53.3(4) . . . . ?
C1 C5 C6 C9 -178.7(3) . . . . ?
C1 C10 C11 C12 -179.2(4) . . . . ?
C2 C1 C5 N1 57.6(5) . . . . ?
C2 C1 C5 C6 -178.5(3) . . . . ?
C2 C1 C10 N2 -177.9(4) . . . . ?
C2 C1 C10 C11 61.9(5) . . . . ?
C2 C3 C4 N1 -56.0(6) . . . . ?
C4 N1 C5 C1 -58.9(5) . . . . ?
C4 N1 C5 C6 177.4(4) . . . . ?
C4 N1 C40 C8 178.2(4) . . . . ?
C5 N1 C4 C3 57.7(5) . . . . ?
C5 N1 C40 C8 -60.0(5) . . . . ?
C5 C1 C2 C3 -56.0(5) . . . . ?
C5 C1 C10 N2 -52.5(4) . . . . ?
C5 C1 C10 C11 -172.7(3) . . . . ?
C5 C6 C9 C8 52.8(5) . . . . ?
C40 N1 C4 C3 179.5(4) . . . . ?
C40 N1 C5 C1 -178.8(3) . . . . ?
C40 N1 C5 C6 57.6(4) . . . . ?
C40 C8 C9 C6 -53.2(5) . . . . ?
C10 N2 C7 C6 -59.0(4) . . . . ?
C10 N2 C14 N3 -161.0(3) . . . . ?
C10 N2 C14 C13 20.0(5) . . . . ?
C10 C1 C2 C3 71.9(5) . . . . ?
C10 C1 C5 N1 -70.6(4) . . . . ?
C10 C1 C5 C6 53.3(4) . . . . ?
C10 C11 C12 C13 -44.3(5) . . . . ?
C11 C12 C13 C14 15.9(6) . . . . ?
C11 C12 C13 C15 -166.2(5) . . . . ?
C12 C13 C14 N2 -3.9(6) . . . . ?
C12 C13 C14 N3 177.1(4) . . . . ?
C12 C13 C15 N4 -176.7(5) . . . . ?
C14 N2 C7 C6 165.0(3) . . . . ?
C14 N2 C10 C1 -168.3(3) . . . . ?
C14 N2 C10 C11 -47.0(4) . . . . ?
C14 N3 N4 C15 0.4(4) . . . . ?
C14 N3 N4 C16 -176.8(3) . . . . ?
C14 C13 C15 N4 1.5(5) . . . . ?
C15 N4 C16 N6 0.9(6) . . . . ?
C15 N4 C16 C17 -178.1(4) . . . . ?
C15 C13 C14 N2 177.7(4) . . . . ?
C15 C13 C14 N3 -1.4(5) . . . . ?
C16 N4 C15 C13 175.7(4) . . . . ?
C16 N6 C19 C18 1.1(7) . . . . ?
C17 N5 C18 C19 -0.1(7) . . . . ?
C18 N5 C17 C16 0.1(7) . . . . ?
C19 N6 C16 N4 179.8(4) . . . . ?
C19 N6 C16 C17 -1.2(6) . . . . ?
N7 C20 C21 N8 -0.5(7) . . . . ?
N8 C22 C23 N7 -0.4(7) . . . . ?
N8 C22 C23 N9 178.8(4) . . . . ?
N9 N10 C26 N11 -178.2(4) . . . . ?
N9 N10 C26 C25 0.6(4) . . . . ?
N9 C24 C25 C26 0.8(4) . . . . ?
N9 C24 C25 C27 -178.5(5) . . . . ?
N10 N9 C23 N7 -178.3(4) . . . . ?
N10 N9 C23 C22 2.4(5) . . . . ?
N10 N9 C24 C25 -0.5(5) . . . . ?
N11 C29 C30 C36 -51.0(4) . . . . ?
N11 C29 C30 C37 -175.0(3) . . . . ?
N11 C31 C32 C33 178.5(3) . . . . ?
N11 C31 C32 C36 53.9(4) . . . . ?
C20 N7 C23 N9 -177.7(4) . . . . ?
C20 N7 C23 C22 1.6(6) . . . . ?
C21 N8 C22 C23 -1.2(6) . . . . ?
C22 N8 C21 C20 1.7(7) . . . . ?
C23 N7 C20 C21 -1.1(6) . . . . ?
C23 N9 N10 C26 180.0(3) . . . . ?
C23 N9 C24 C25 179.5(4) . . . . ?
C24 N9 N10 C26 -0.1(4) . . . . ?
C24 N9 C23 N7 1.8(6) . . . . ?
C24 N9 C23 C22 -177.6(4) . . . . ?
C24 C25 C26 N10 -0.9(5) . . . . ?
C24 C25 C26 N11 177.8(4) . . . . ?
C24 C25 C27 C28 -164.3(5) . . . . ?
C25 C27 C28 C29 -46.2(5) . . . . ?
C26 N11 C29 C28 -45.7(5) . . . . ?
C26 N11 C29 C30 -166.7(3) . . . . ?
C26 N11 C31 C32 164.2(3) . . . . ?
C26 C25 C27 C28 16.4(6) . . . . ?
C27 C25 C26 N10 178.5(4) . . . . ?
C27 C25 C26 N11 -2.7(6) . . . . ?
C27 C28 C29 N11 62.2(5) . . . . ?
C27 C28 C29 C30 -178.5(4) . . . . ?
C28 C29 C30 C36 -170.3(3) . . . . ?
C28 C29 C30 C37 65.7(4) . . . . ?
C29 N11 C26 N10 -163.1(4) . . . . ?
C29 N11 C26 C25 18.3(5) . . . . ?
C29 N11 C31 C32 -54.7(5) . . . . ?
C29 C30 C36 N12 -70.0(4) . . . . ?
C29 C30 C36 C32 54.1(4) . . . . ?
C29 C30 C37 C38 72.1(5) . . . . ?
C30 C37 C38 C39 54.1(5) . . . . ?
C31 N11 C26 N10 -21.1(6) . . . . ?
C31 N11 C26 C25 160.3(4) . . . . ?
C31 N11 C29 C28 172.9(3) . . . . ?
C31 N11 C29 C30 51.9(4) . . . . ?
C31 C32 C33 C34 -72.5(5) . . . . ?
C31 C32 C36 N12 69.8(4) . . . . ?
C31 C32 C36 C30 -54.1(4) . . . . ?
C32 C33 C34 C35 -52.9(5) . . . . ?
C33 C32 C36 N12 -55.4(4) . . . . ?
C33 C32 C36 C30 -179.3(3) . . . . ?
C33 C34 C35 N12 57.1(5) . . . . ?
C35 N12 C36 C30 -178.8(3) . . . . ?
C35 N12 C36 C32 58.1(4) . . . . ?
C35 N12 C39 C38 180.0(4) . . . . ?
C36 N12 C35 C34 -59.6(5) . . . . ?
C36 N12 C39 C38 58.8(5) . . . . ?
C36 C30 C37 C38 -54.1(5) . . . . ?
C36 C32 C33 C34 52.3(5) . . . . ?
C37 C30 C36 N12 56.0(4) . . . . ?
C37 C30 C36 C32 -180.0(3) . . . . ?
C37 C38 C39 N12 -56.0(5) . . . . ?
C39 N12 C35 C34 178.5(4) . . . . ?
C39 N12 C36 C30 -58.7(4) . . . . ?
C39 N12 C36 C32 178.2(3) . . . . ?

_olex2_date_sample_data_collection 2024-03-06
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.706
_oxdiff_exptl_absorpt_empirical_full_min 0.615
