# 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. 
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data_fc-b149t
_database_code_depnum_ccdc_archive 'CCDC 2386562'
loop_
_audit_author_name
_audit_author_address
'Wei Zhou'
;College of Pharmacy, Jinan University
China
;
_audit_update_record             
;
2024-09-25 deposited with the CCDC.	2025-01-27 downloaded from the CCDC.
;
_audit_creation_date             2023-11-21
_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         'C19 H18 N4 O2'
_chemical_formula_sum            'C19 H18 N4 O2'
_chemical_formula_weight         334.37
_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'
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                   8.9365(3)
_cell_length_b                   9.5864(4)
_cell_length_c                   21.4457(8)
_cell_angle_alpha                82.342(3)
_cell_angle_beta                 85.179(3)
_cell_angle_gamma                65.019(4)
_cell_volume                     1649.71(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6325
_cell_measurement_temperature    177(12)
_cell_measurement_theta_max      73.7230
_cell_measurement_theta_min      5.0310
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.732
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85296
_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            'light colourless'
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_unetI/netI     0.0464
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            11372
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.027
_diffrn_reflns_theta_min         2.080
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      177(12)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -26.00   7.00   1.00    1.00    --   40.73 -77.00  90.00   33
  2  ω      3.00  71.00   1.00    1.00    --   40.73 -99.00  90.00   68
  3  ω     40.00  73.00   1.00    1.00    --   40.73 -77.00  90.00   33
  4  ω     92.00 118.00   1.00    1.00    --  107.58-125.00  90.00   26
  5  ω     35.00 132.00   1.00    1.00    --  107.58 -45.00 120.00   97
  6  ω     85.00 166.00   1.00    1.00    --  107.58  45.00 -30.00   81
  7  ω    102.00 178.00   1.00    1.00    --  107.58  61.00 -90.00   76
  8  ω    108.00 170.00   1.00    1.00    --  107.58 125.00-180.00   62
  9  ω     83.00 176.00   1.00    1.00    --  107.58  30.00-120.00   93
 10  ω     76.00 108.00   1.00    1.00    --  107.58 -94.00 -90.00   32
 11  ω     63.00  97.00   1.00    1.00    --  107.58 -94.00-150.00   34
 12  ω     51.00  89.00   1.00    1.00    --   40.73-125.00 -90.00   38
 13  ω     35.00 136.00   1.00    1.00    --  107.58 -61.00-120.00  101
 14  ω     29.00 108.00   1.00    1.00    --  107.58 -94.00 120.00   79
 15  ω     95.00 173.00   1.00    1.00    --  107.58 125.00 150.00   78
 16  ω   -113.00 -13.00   1.00    1.00    --  -40.73 -57.00-150.00  100
 17  ω   -110.00 -85.00   1.00    1.00    --  -40.73-143.00  12.00   25
 18  ω   -114.00 -19.00   1.00    1.00    --  -40.73 -38.00 -60.00   95
;
_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      0.1132302000
_diffrn_orient_matrix_UB_12      -0.0964894000
_diffrn_orient_matrix_UB_13      0.0546576000
_diffrn_orient_matrix_UB_21      -0.1329774000
_diffrn_orient_matrix_UB_22      0.0915200000
_diffrn_orient_matrix_UB_23      0.0474907000
_diffrn_orient_matrix_UB_31      -0.0754953000
_diffrn_orient_matrix_UB_32      -0.1188166000
_diffrn_orient_matrix_UB_33      0.0039747000
_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                5603
_reflns_number_total             6464
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.299
_refine_diff_density_min         -0.258
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         6464
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0507
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0911P)²+0.1708P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1362
_refine_ls_wR_factor_ref         0.1454
_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 O(H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1A), C37(H37)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C12(H12A,H12B), C13(H13A,H13B), C26(H26A,H26B), C36(H36A,H36B),
 C38(H38A,H38B)
2.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C15(H15), C16(H16), C17(H17),
 C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C31(H31),
  C32(H32), C33(H33), C34(H34), C35(H35)
2.d Idealised tetrahedral OH refined as rotating group:
 O1(H1), O3(H3)
;
_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
O1 O -0.06022(15) 0.65966(16) 0.83407(6) 0.0431(3) Uani 1 1 d . . . . .
H1 H -0.118494 0.644267 0.864687 0.065 Uiso 1 1 calc R U . . .
O2 O 0.60299(13) 0.37120(14) 0.91147(5) 0.0367(3) Uani 1 1 d . . . . .
N1 N 0.37732(16) 0.56271(15) 0.86400(6) 0.0287(3) Uani 1 1 d . . . . .
N2 N 0.19967(16) 0.57490(15) 0.97521(6) 0.0287(3) Uani 1 1 d . . . . .
N3 N 0.12081(16) 0.55654(16) 1.02862(6) 0.0319(3) Uani 1 1 d . . . . .
N4 N 0.21645(16) 0.42176(16) 1.05788(6) 0.0316(3) Uani 1 1 d . . . . .
C1 C 0.19763(19) 0.65234(17) 0.86419(7) 0.0302(3) Uani 1 1 d . . . . .
H1A H 0.173372 0.745536 0.832760 0.036 Uiso 1 1 calc R U . . .
C2 C 0.1358(2) 0.70909(18) 0.92840(8) 0.0335(3) Uani 1 1 d . . . . .
H2A H 0.175768 0.787090 0.935925 0.040 Uiso 1 1 calc R U . . .
H2B H 0.013560 0.757178 0.930663 0.040 Uiso 1 1 calc R U . . .
C3 C 0.45581(18) 0.45584(18) 0.91266(7) 0.0280(3) Uani 1 1 d . . . . .
C4 C 0.34812(18) 0.45346(17) 0.96889(7) 0.0271(3) Uani 1 1 d . . . . .
C5 C 0.35875(18) 0.35370(17) 1.02316(7) 0.0279(3) Uani 1 1 d . . . . .
C6 C 0.48547(19) 0.20141(18) 1.04646(8) 0.0309(3) Uani 1 1 d . . . . .
C7 C 0.4828(3) 0.1472(2) 1.10991(9) 0.0451(4) Uani 1 1 d . . . . .
H7 H 0.400685 0.209755 1.137667 0.054 Uiso 1 1 calc R U . . .
C8 C 0.5983(3) 0.0036(3) 1.13300(11) 0.0615(6) Uani 1 1 d . . . . .
H8 H 0.595318 -0.031235 1.176489 0.074 Uiso 1 1 calc R U . . .
C9 C 0.7175(3) -0.0893(2) 1.09362(12) 0.0578(6) Uani 1 1 d . . . . .
H9 H 0.795831 -0.188514 1.109517 0.069 Uiso 1 1 calc R U . . .
C10 C 0.7221(3) -0.0370(2) 1.03119(12) 0.0548(5) Uani 1 1 d . . . . .
H10 H 0.805031 -0.100462 1.003945 0.066 Uiso 1 1 calc R U . . .
C11 C 0.6076(2) 0.1072(2) 1.00691(10) 0.0439(4) Uani 1 1 d . . . . .
H11 H 0.612632 0.141415 0.963449 0.053 Uiso 1 1 calc R U . . .
C12 C 0.10720(19) 0.56075(19) 0.84426(7) 0.0325(3) Uani 1 1 d . . . . .
H12A H 0.159832 0.514155 0.805158 0.039 Uiso 1 1 calc R U . . .
H12B H 0.115287 0.475973 0.877564 0.039 Uiso 1 1 calc R U . . .
C13 C 0.4726(2) 0.57467(19) 0.80581(7) 0.0318(3) Uani 1 1 d . . . . .
H13A H 0.590997 0.532767 0.815466 0.038 Uiso 1 1 calc R U . . .
H13B H 0.436426 0.685142 0.789444 0.038 Uiso 1 1 calc R U . . .
C14 C 0.45168(18) 0.48787(18) 0.75555(7) 0.0284(3) Uani 1 1 d . . . . .
C15 C 0.5245(2) 0.32647(19) 0.76299(8) 0.0341(4) Uani 1 1 d . . . . .
H15 H 0.591556 0.272611 0.798074 0.041 Uiso 1 1 calc R U . . .
C16 C 0.4998(2) 0.24423(19) 0.71952(8) 0.0364(4) Uani 1 1 d . . . . .
H16 H 0.550639 0.134279 0.724665 0.044 Uiso 1 1 calc R U . . .
C17 C 0.4008(2) 0.32201(19) 0.66846(8) 0.0333(3) Uani 1 1 d . . . . .
H17 H 0.381901 0.265483 0.639182 0.040 Uiso 1 1 calc R U . . .
C18 C 0.3298(2) 0.48206(19) 0.66032(7) 0.0328(3) Uani 1 1 d . . . . .
H18 H 0.263036 0.535519 0.625137 0.039 Uiso 1 1 calc R U . . .
C19 C 0.3560(2) 0.56497(18) 0.70356(7) 0.0307(3) Uani 1 1 d . . . . .
H19 H 0.308112 0.674897 0.697480 0.037 Uiso 1 1 calc R U . . .
O3 O 0.68803(15) 0.54785(12) 0.49121(5) 0.0357(3) Uani 1 1 d . . . . .
H3 H 0.727708 0.613651 0.482265 0.053 Uiso 1 1 calc R U . . .
O4 O 1.17791(13) 0.24477(13) 0.54501(5) 0.0317(3) Uani 1 1 d . . . . .
N5 N 0.92035(15) 0.33040(14) 0.59070(6) 0.0272(3) Uani 1 1 d . . . . .
N6 N 0.81988(14) 0.21212(13) 0.50163(6) 0.0238(3) Uani 1 1 d . . . . .
N7 N 0.78172(16) 0.16741(14) 0.45114(6) 0.0285(3) Uani 1 1 d . . . . .
N8 N 0.90727(16) 0.14213(14) 0.41038(6) 0.0287(3) Uani 1 1 d . . . . .
C20 C 0.96326(19) 0.27744(19) 0.70543(8) 0.0324(3) Uani 1 1 d . . . . .
C21 C 0.93425(19) 0.3419(2) 0.76231(8) 0.0367(4) Uani 1 1 d . . . . .
H21 H 0.920987 0.445583 0.762352 0.044 Uiso 1 1 calc R U . . .
C22 C 0.9246(2) 0.2568(2) 0.81840(8) 0.0450(5) Uani 1 1 d . . . . .
H22 H 0.906702 0.301523 0.856829 0.054 Uiso 1 1 calc R U . . .
C23 C 0.9410(3) 0.1067(3) 0.81894(10) 0.0538(5) Uani 1 1 d . . . . .
H23 H 0.932550 0.048753 0.857549 0.065 Uiso 1 1 calc R U . . .
C24 C 0.9698(3) 0.0412(2) 0.76279(10) 0.0536(5) Uani 1 1 d . . . . .
H24 H 0.981107 -0.061895 0.762956 0.064 Uiso 1 1 calc R U . . .
C25 C 0.9822(2) 0.1256(2) 0.70648(9) 0.0421(4) Uani 1 1 d . . . . .
H25 H 1.003755 0.079412 0.668285 0.050 Uiso 1 1 calc R U . . .
C26 C 0.9727(2) 0.3744(2) 0.64501(8) 0.0343(4) Uani 1 1 d . . . . .
H26A H 0.901754 0.484636 0.649666 0.041 Uiso 1 1 calc R U . . .
H26B H 1.087711 0.363383 0.637258 0.041 Uiso 1 1 calc R U . . .
C27 C 1.03210(18) 0.26544(16) 0.54510(7) 0.0241(3) Uani 1 1 d . . . . .
C28 C 0.96965(17) 0.21501(15) 0.49467(7) 0.0231(3) Uani 1 1 d . . . . .
C29 C 1.02642(17) 0.17055(15) 0.43535(7) 0.0243(3) Uani 1 1 d . . . . .
C30 C 1.17775(18) 0.15566(15) 0.39831(7) 0.0256(3) Uani 1 1 d . . . . .
C31 C 1.33252(19) 0.09164(16) 0.42554(7) 0.0278(3) Uani 1 1 d . . . . .
H31 H 1.341351 0.058978 0.469410 0.033 Uiso 1 1 calc R U . . .
C32 C 1.4731(2) 0.07548(17) 0.38900(8) 0.0323(3) Uani 1 1 d . . . . .
H32 H 1.577988 0.030806 0.407808 0.039 Uiso 1 1 calc R U . . .
C33 C 1.4613(2) 0.12434(19) 0.32505(8) 0.0370(4) Uani 1 1 d . . . . .
H33 H 1.557649 0.114126 0.300140 0.044 Uiso 1 1 calc R U . . .
C34 C 1.3080(2) 0.18830(19) 0.29748(8) 0.0386(4) Uani 1 1 d . . . . .
H34 H 1.299618 0.221683 0.253667 0.046 Uiso 1 1 calc R U . . .
C35 C 1.1674(2) 0.20341(17) 0.33380(7) 0.0318(3) Uani 1 1 d . . . . .
H35 H 1.063048 0.246641 0.314663 0.038 Uiso 1 1 calc R U . . .
C36 C 0.71285(18) 0.25113(16) 0.55750(7) 0.0260(3) Uani 1 1 d . . . . .
H36A H 0.736952 0.157224 0.587679 0.031 Uiso 1 1 calc R U . . .
H36B H 0.595874 0.292418 0.545828 0.031 Uiso 1 1 calc R U . . .
C37 C 0.74211(17) 0.37230(16) 0.58791(7) 0.0249(3) Uani 1 1 d . . . . .
H37 H 0.698465 0.369987 0.632345 0.030 Uiso 1 1 calc R U . . .
C38 C 0.6496(2) 0.53679(17) 0.55668(8) 0.0323(3) Uani 1 1 d . . . . .
H38A H 0.529282 0.568219 0.563327 0.039 Uiso 1 1 calc R U . . .
H38B H 0.679491 0.608629 0.576581 0.039 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
O1 H1 0.8400 . ?
O1 C12 1.4096(19) . ?
O2 C3 1.2196(19) . ?
N1 C1 1.467(2) . ?
N1 C3 1.364(2) . ?
N1 C13 1.470(2) . ?
N2 N3 1.3248(19) . ?
N2 C2 1.456(2) . ?
N2 C4 1.3568(19) . ?
N3 N4 1.3171(19) . ?
N4 C5 1.366(2) . ?
C1 H1A 1.0000 . ?
C1 C2 1.522(2) . ?
C1 C12 1.538(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.482(2) . ?
C4 C5 1.387(2) . ?
C5 C6 1.472(2) . ?
C6 C7 1.392(2) . ?
C6 C11 1.394(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.382(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.374(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.369(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.389(3) . ?
C11 H11 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.514(2) . ?
C14 C15 1.394(2) . ?
C14 C19 1.388(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.385(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 1.391(2) . ?
C19 H19 0.9500 . ?
O3 H3 0.8400 . ?
O3 C38 1.418(2) . ?
O4 C27 1.2323(18) . ?
N5 C26 1.4636(18) . ?
N5 C27 1.3469(19) . ?
N5 C37 1.4736(18) . ?
N6 N7 1.3348(16) . ?
N6 C28 1.3458(18) . ?
N6 C36 1.4542(19) . ?
N7 N8 1.3206(19) . ?
N8 C29 1.3691(19) . ?
C20 C21 1.396(2) . ?
C20 C25 1.390(2) . ?
C20 C26 1.509(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.378(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.382(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.387(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.385(3) . ?
C25 H25 0.9500 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.4776(19) . ?
C28 C29 1.382(2) . ?
C29 C30 1.472(2) . ?
C30 C31 1.398(2) . ?
C30 C35 1.396(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.386(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.387(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.390(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.385(2) . ?
C35 H35 0.9500 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.5265(18) . ?
C37 H37 1.0000 . ?
C37 C38 1.526(2) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?

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
C12 O1 H1 109.5 . . ?
C1 N1 C13 118.12(13) . . ?
C3 N1 C1 122.49(13) . . ?
C3 N1 C13 118.91(13) . . ?
N3 N2 C2 124.41(13) . . ?
N3 N2 C4 112.09(13) . . ?
C4 N2 C2 123.50(13) . . ?
N4 N3 N2 106.58(12) . . ?
N3 N4 C5 110.17(13) . . ?
N1 C1 H1A 107.6 . . ?
N1 C1 C2 109.98(12) . . ?
N1 C1 C12 112.19(12) . . ?
C2 C1 H1A 107.6 . . ?
C2 C1 C12 111.73(13) . . ?
C12 C1 H1A 107.6 . . ?
N2 C2 C1 107.19(12) . . ?
N2 C2 H2A 110.3 . . ?
N2 C2 H2B 110.3 . . ?
C1 C2 H2A 110.3 . . ?
C1 C2 H2B 110.3 . . ?
H2A C2 H2B 108.5 . . ?
O2 C3 N1 123.66(14) . . ?
O2 C3 C4 121.92(14) . . ?
N1 C3 C4 114.39(13) . . ?
N2 C4 C3 119.63(14) . . ?
N2 C4 C5 104.30(13) . . ?
C5 C4 C3 136.05(14) . . ?
N4 C5 C4 106.85(13) . . ?
N4 C5 C6 120.09(14) . . ?
C4 C5 C6 133.05(14) . . ?
C7 C6 C5 119.42(15) . . ?
C7 C6 C11 118.29(16) . . ?
C11 C6 C5 122.29(15) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 C6 120.8(2) . . ?
C8 C7 H7 119.6 . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.6(2) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 H9 120.4 . . ?
C10 C9 C8 119.18(19) . . ?
C10 C9 H9 120.4 . . ?
C9 C10 H10 119.4 . . ?
C9 C10 C11 121.3(2) . . ?
C11 C10 H10 119.4 . . ?
C6 C11 H11 120.1 . . ?
C10 C11 C6 119.86(19) . . ?
C10 C11 H11 120.1 . . ?
O1 C12 C1 110.00(13) . . ?
O1 C12 H12A 109.7 . . ?
O1 C12 H12B 109.7 . . ?
C1 C12 H12A 109.7 . . ?
C1 C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
N1 C13 H13A 109.1 . . ?
N1 C13 H13B 109.1 . . ?
N1 C13 C14 112.37(12) . . ?
H13A C13 H13B 107.9 . . ?
C14 C13 H13A 109.1 . . ?
C14 C13 H13B 109.1 . . ?
C15 C14 C13 119.21(14) . . ?
C19 C14 C13 121.58(14) . . ?
C19 C14 C15 119.16(14) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.37(15) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.16(15) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.81(15) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.14(14) . . ?
C19 C18 H18 119.9 . . ?
C14 C19 C18 120.34(14) . . ?
C14 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C38 O3 H3 109.5 . . ?
C26 N5 C37 116.09(12) . . ?
C27 N5 C26 119.55(12) . . ?
C27 N5 C37 124.20(12) . . ?
N7 N6 C28 111.76(12) . . ?
N7 N6 C36 123.87(12) . . ?
C28 N6 C36 124.37(12) . . ?
N8 N7 N6 106.73(11) . . ?
N7 N8 C29 109.51(12) . . ?
C21 C20 C26 119.16(15) . . ?
C25 C20 C21 118.65(17) . . ?
C25 C20 C26 122.19(14) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 C20 120.74(17) . . ?
C22 C21 H21 119.6 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.25(17) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 120.2 . . ?
C22 C23 C24 119.62(19) . . ?
C24 C23 H23 120.2 . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.24(19) . . ?
C25 C24 H24 119.9 . . ?
C20 C25 H25 119.8 . . ?
C24 C25 C20 120.49(17) . . ?
C24 C25 H25 119.8 . . ?
N5 C26 C20 112.66(13) . . ?
N5 C26 H26A 109.1 . . ?
N5 C26 H26B 109.1 . . ?
C20 C26 H26A 109.1 . . ?
C20 C26 H26B 109.1 . . ?
H26A C26 H26B 107.8 . . ?
O4 C27 N5 123.62(13) . . ?
O4 C27 C28 121.02(13) . . ?
N5 C27 C28 115.35(12) . . ?
N6 C28 C27 119.78(13) . . ?
N6 C28 C29 104.84(12) . . ?
C29 C28 C27 135.33(13) . . ?
N8 C29 C28 107.15(13) . . ?
N8 C29 C30 120.33(13) . . ?
C28 C29 C30 132.48(13) . . ?
C31 C30 C29 121.93(13) . . ?
C35 C30 C29 119.19(13) . . ?
C35 C30 C31 118.86(14) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.47(14) . . ?
C32 C31 H31 119.8 . . ?
C31 C32 H32 119.9 . . ?
C31 C32 C33 120.17(15) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 H33 120.1 . . ?
C32 C33 C34 119.85(16) . . ?
C34 C33 H33 120.1 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.09(15) . . ?
C35 C34 H34 120.0 . . ?
C30 C35 H35 119.7 . . ?
C34 C35 C30 120.56(15) . . ?
C34 C35 H35 119.7 . . ?
N6 C36 H36A 109.8 . . ?
N6 C36 H36B 109.8 . . ?
N6 C36 C37 109.19(11) . . ?
H36A C36 H36B 108.3 . . ?
C37 C36 H36A 109.8 . . ?
C37 C36 H36B 109.8 . . ?
N5 C37 C36 110.53(11) . . ?
N5 C37 H37 107.0 . . ?
N5 C37 C38 111.77(12) . . ?
C36 C37 H37 107.0 . . ?
C38 C37 C36 113.29(12) . . ?
C38 C37 H37 107.0 . . ?
O3 C38 C37 111.39(12) . . ?
O3 C38 H38A 109.3 . . ?
O3 C38 H38B 109.3 . . ?
C37 C38 H38A 109.3 . . ?
C37 C38 H38B 109.3 . . ?
H38A C38 H38B 108.0 . . ?

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
O2 C3 C4 N2 161.82(14) . . . . ?
O2 C3 C4 C5 -16.1(3) . . . . ?
N1 C1 C2 N2 -52.21(17) . . . . ?
N1 C1 C12 O1 -169.35(12) . . . . ?
N1 C3 C4 N2 -16.38(19) . . . . ?
N1 C3 C4 C5 165.68(16) . . . . ?
N1 C13 C14 C15 -71.50(19) . . . . ?
N1 C13 C14 C19 105.72(17) . . . . ?
N2 N3 N4 C5 0.59(16) . . . . ?
N2 C4 C5 N4 0.21(15) . . . . ?
N2 C4 C5 C6 179.66(15) . . . . ?
N3 N2 C2 C1 -146.80(14) . . . . ?
N3 N2 C4 C3 -178.37(12) . . . . ?
N3 N2 C4 C5 0.15(16) . . . . ?
N3 N4 C5 C4 -0.50(16) . . . . ?
N3 N4 C5 C6 179.96(13) . . . . ?
N4 C5 C6 C7 -17.8(2) . . . . ?
N4 C5 C6 C11 161.06(15) . . . . ?
C1 N1 C3 O2 173.87(14) . . . . ?
C1 N1 C3 C4 -7.97(19) . . . . ?
C1 N1 C13 C14 -74.08(17) . . . . ?
C2 N2 N3 N4 179.53(13) . . . . ?
C2 N2 C4 C3 1.6(2) . . . . ?
C2 N2 C4 C5 -179.83(13) . . . . ?
C2 C1 C12 O1 66.61(16) . . . . ?
C3 N1 C1 C2 43.51(18) . . . . ?
C3 N1 C1 C12 -81.51(17) . . . . ?
C3 N1 C13 C14 98.15(16) . . . . ?
C3 C4 C5 N4 178.36(15) . . . . ?
C3 C4 C5 C6 -2.2(3) . . . . ?
C4 N2 N3 N4 -0.46(16) . . . . ?
C4 N2 C2 C1 33.2(2) . . . . ?
C4 C5 C6 C7 162.78(17) . . . . ?
C4 C5 C6 C11 -18.3(3) . . . . ?
C5 C6 C7 C8 178.86(18) . . . . ?
C5 C6 C11 C10 -178.62(16) . . . . ?
C6 C7 C8 C9 -0.5(3) . . . . ?
C7 C6 C11 C10 0.3(3) . . . . ?
C7 C8 C9 C10 0.9(3) . . . . ?
C8 C9 C10 C11 -0.7(3) . . . . ?
C9 C10 C11 C6 0.1(3) . . . . ?
C11 C6 C7 C8 -0.1(3) . . . . ?
C12 C1 C2 N2 73.06(16) . . . . ?
C13 N1 C1 C2 -144.55(13) . . . . ?
C13 N1 C1 C12 90.43(16) . . . . ?
C13 N1 C3 O2 2.0(2) . . . . ?
C13 N1 C3 C4 -179.85(12) . . . . ?
C13 C14 C15 C16 176.39(15) . . . . ?
C13 C14 C19 C18 -175.62(14) . . . . ?
C14 C15 C16 C17 -0.6(3) . . . . ?
C15 C14 C19 C18 1.6(2) . . . . ?
C15 C16 C17 C18 1.4(3) . . . . ?
C16 C17 C18 C19 -0.7(2) . . . . ?
C17 C18 C19 C14 -0.8(2) . . . . ?
C19 C14 C15 C16 -0.9(2) . . . . ?
O4 C27 C28 N6 167.62(13) . . . . ?
O4 C27 C28 C29 -15.4(2) . . . . ?
N5 C27 C28 N6 -10.78(19) . . . . ?
N5 C27 C28 C29 166.17(15) . . . . ?
N5 C37 C38 O3 70.42(16) . . . . ?
N6 N7 N8 C29 0.22(15) . . . . ?
N6 C28 C29 N8 -0.54(14) . . . . ?
N6 C28 C29 C30 177.41(14) . . . . ?
N6 C36 C37 N5 -44.97(15) . . . . ?
N6 C36 C37 C38 81.36(15) . . . . ?
N7 N6 C28 C27 178.50(11) . . . . ?
N7 N6 C28 C29 0.71(15) . . . . ?
N7 N6 C36 C37 -149.88(12) . . . . ?
N7 N8 C29 C28 0.21(15) . . . . ?
N7 N8 C29 C30 -178.04(12) . . . . ?
N8 C29 C30 C31 -140.52(14) . . . . ?
N8 C29 C30 C35 37.94(19) . . . . ?
C20 C21 C22 C23 -1.1(3) . . . . ?
C21 C20 C25 C24 1.0(3) . . . . ?
C21 C20 C26 N5 -150.94(14) . . . . ?
C21 C22 C23 C24 1.0(3) . . . . ?
C22 C23 C24 C25 0.0(3) . . . . ?
C23 C24 C25 C20 -1.0(3) . . . . ?
C25 C20 C21 C22 0.0(2) . . . . ?
C25 C20 C26 N5 28.9(2) . . . . ?
C26 N5 C27 O4 -2.6(2) . . . . ?
C26 N5 C27 C28 175.78(13) . . . . ?
C26 N5 C37 C36 -146.74(13) . . . . ?
C26 N5 C37 C38 86.08(15) . . . . ?
C26 C20 C21 C22 179.90(15) . . . . ?
C26 C20 C25 C24 -178.85(17) . . . . ?
C27 N5 C26 C20 -112.59(15) . . . . ?
C27 N5 C37 C36 37.91(18) . . . . ?
C27 N5 C37 C38 -89.26(16) . . . . ?
C27 C28 C29 N8 -177.81(15) . . . . ?
C27 C28 C29 C30 0.1(3) . . . . ?
C28 N6 N7 N8 -0.60(15) . . . . ?
C28 N6 C36 C37 30.85(18) . . . . ?
C28 C29 C30 C31 41.7(2) . . . . ?
C28 C29 C30 C35 -139.79(16) . . . . ?
C29 C30 C31 C32 178.25(13) . . . . ?
C29 C30 C35 C34 -178.82(13) . . . . ?
C30 C31 C32 C33 0.7(2) . . . . ?
C31 C30 C35 C34 -0.3(2) . . . . ?
C31 C32 C33 C34 -0.6(2) . . . . ?
C32 C33 C34 C35 0.1(2) . . . . ?
C33 C34 C35 C30 0.4(2) . . . . ?
C35 C30 C31 C32 -0.2(2) . . . . ?
C36 N6 N7 N8 -179.95(12) . . . . ?
C36 N6 C28 C27 -2.2(2) . . . . ?
C36 N6 C28 C29 -179.94(12) . . . . ?
C36 C37 C38 O3 -55.25(17) . . . . ?
C37 N5 C26 C20 71.84(17) . . . . ?
C37 N5 C27 O4 172.62(13) . . . . ?
C37 N5 C27 C28 -9.02(19) . . . . ?

_olex2_date_sample_data_collection 2023-11-20
_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 1.650
_oxdiff_exptl_absorpt_empirical_full_min 0.634
