# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ws_1
_database_code_depnum_ccdc_archive 'CCDC 2414231'
loop_
_audit_author_name
_audit_author_address
'Fu rugang'
;Hexi university
China
;
_audit_update_record             
;
2025-01-03 deposited with the CCDC.	2025-10-29 downloaded from the CCDC.
;
_audit_creation_date             2022-09-14
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H20 N6'
_chemical_formula_sum            'C20 H20 N6'
_chemical_formula_weight         344.42
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHCaCl
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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   8.3739(2)
_cell_length_b                   13.2079(3)
_cell_length_c                   32.2928(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3571.64(15)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4150
_cell_measurement_temperature    213.00(10)
_cell_measurement_theta_max      76.2480
_cell_measurement_theta_min      2.7140
_shelx_estimated_absorpt_T_max   0.963
_shelx_estimated_absorpt_T_min   0.951
_exptl_absorpt_coefficient_mu    0.638
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85005
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_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    1.281
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            10695
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.075
_diffrn_reflns_theta_max         67.075
_diffrn_reflns_theta_min         2.737
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      213.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -162.00-136.00   1.00    1.70    --  -91.75 -16.00  33.00   26
  2  ω   -158.00 -82.00   1.00    1.70    --  -91.75-114.00-142.00   76
  3  ω    -12.00  19.00   1.00    0.40    --  -48.42  19.00-120.00   31
  4  ω    -37.00  25.00   1.00    0.40    --  -48.42  38.00 -90.00   62
  5  ω    -25.00  16.00   1.00    0.40    --  -48.42  19.00 -30.00   41
  6  ω     94.00 162.00   1.00    1.70    --  106.65  19.00-120.00   68
  7  ω     76.00 102.00   1.00    0.40    --   48.42 155.00-167.00   26
  8  ω     36.00  65.00   1.00    1.70    --  106.65 -57.00 -90.00   29
  9  ω     43.00 111.00   1.00    1.70    --  106.65-125.00   0.00   68
 10  ω     76.00 132.00   1.00    1.70    --  106.65-155.00 155.00   56
;
_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      -0.0227773000
_diffrn_orient_matrix_UB_12      0.0117947000
_diffrn_orient_matrix_UB_13      -0.0470913000
_diffrn_orient_matrix_UB_21      -0.1797493000
_diffrn_orient_matrix_UB_22      -0.0216782000
_diffrn_orient_matrix_UB_23      0.0049051000
_diffrn_orient_matrix_UB_31      -0.0318042000
_diffrn_orient_matrix_UB_32      0.1140086000
_diffrn_orient_matrix_UB_33      0.0058374000
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2561
_reflns_number_total             3158
_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 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_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  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.261
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3158
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0416
_refine_ls_restrained_S_all      1.048
_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)+(0.0593P)²+1.0004P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1076
_refine_ls_wR_factor_ref         0.1141
_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
2.a Riding coordinates:
 C19(H19A,H19B,H19C)
2.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C14(H14A,H14B)
2.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C16(H16), C18(H18), C20(H20), C3(H3), C13(H13), C7(H7), C15(H15),
 C2(H2), C17(H17)
2.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 0.67485(15) 0.41621(9) 0.30193(4) 0.0208(3) Uani 1 1 d . . . . .
N4 N 0.24095(15) 0.42289(9) 0.30538(4) 0.0215(3) Uani 1 1 d . . . . .
N6 N 0.13609(16) 0.49980(9) 0.30246(4) 0.0269(3) Uani 1 1 d . . . . .
N3 N 0.77927(16) 0.33931(9) 0.29871(4) 0.0263(3) Uani 1 1 d . . . . .
N2 N 0.70011(17) 0.25927(10) 0.28585(4) 0.0288(3) Uani 1 1 d . . . . .
N5 N 0.21239(17) 0.57775(9) 0.28697(4) 0.0277(3) Uani 1 1 d . . . . .
C1 C 0.38716(18) 0.45200(10) 0.29198(5) 0.0200(3) Uani 1 1 d . . . . .
C4 C 0.52580(18) 0.38522(11) 0.29145(4) 0.0200(3) Uani 1 1 d . . . . .
C6 C 0.67810(19) 0.52609(11) 0.36354(5) 0.0241(3) Uani 1 1 d . . . . .
C8 C 0.3656(2) 0.55074(11) 0.28017(5) 0.0244(3) Uani 1 1 d . . . . .
H8 H 0.445098 0.593032 0.269069 0.029 Uiso 1 1 calc R U . . .
C10 C 0.23683(19) 0.31775(11) 0.36875(5) 0.0246(3) Uani 1 1 d . . . . .
C12 C 0.72910(19) 0.51332(11) 0.31901(5) 0.0242(3) Uani 1 1 d . . . . .
H12A H 0.684914 0.568773 0.302415 0.029 Uiso 1 1 calc R U . . .
H12B H 0.845797 0.517010 0.317286 0.029 Uiso 1 1 calc R U . . .
C14 C 0.18791(19) 0.32691(11) 0.32385(5) 0.0246(3) Uani 1 1 d . . . . .
H14A H 0.233750 0.270423 0.308165 0.030 Uiso 1 1 calc R U . . .
H14B H 0.071381 0.322196 0.321825 0.030 Uiso 1 1 calc R U . . .
C16 C 0.54471(19) 0.28522(11) 0.28123(5) 0.0249(4) Uani 1 1 d . . . . .
H16 H 0.462803 0.241583 0.272418 0.030 Uiso 1 1 calc R U . . .
C18 C 0.33997(19) 0.24170(11) 0.38127(5) 0.0266(4) Uani 1 1 d . . . . .
H18 H 0.380605 0.196402 0.361446 0.032 Uiso 1 1 calc R U . . .
C20 C 0.7227(2) 0.45443(11) 0.39297(5) 0.0269(4) Uani 1 1 d . . . . .
H20 H 0.780288 0.396974 0.384494 0.032 Uiso 1 1 calc R U . . .
C5 C 0.3851(2) 0.23078(12) 0.42276(5) 0.0290(4) Uani 1 1 d . . . . .
C11 C 0.6841(2) 0.46572(13) 0.43445(5) 0.0314(4) Uani 1 1 d . . . . .
C3 C 0.5900(2) 0.60967(12) 0.37593(6) 0.0321(4) Uani 1 1 d . . . . .
H3 H 0.558669 0.658498 0.356380 0.039 Uiso 1 1 calc R U . . .
C13 C 0.3226(2) 0.29828(13) 0.45142(5) 0.0336(4) Uani 1 1 d . . . . .
H13 H 0.350256 0.291827 0.479510 0.040 Uiso 1 1 calc R U . . .
C7 C 0.5957(2) 0.55007(13) 0.44617(6) 0.0355(4) Uani 1 1 d . . . . .
H7 H 0.567922 0.558843 0.474146 0.043 Uiso 1 1 calc R U . . .
C15 C 0.1774(2) 0.38510(13) 0.39811(5) 0.0344(4) Uani 1 1 d . . . . .
H15 H 0.108214 0.437465 0.389969 0.041 Uiso 1 1 calc R U . . .
C2 C 0.5482(2) 0.62111(14) 0.41736(6) 0.0383(4) Uani 1 1 d . . . . .
H2 H 0.487434 0.677332 0.425739 0.046 Uiso 1 1 calc R U . . .
C17 C 0.2203(3) 0.37498(14) 0.43925(6) 0.0407(5) Uani 1 1 d . . . . .
H17 H 0.179691 0.420395 0.459036 0.049 Uiso 1 1 calc R U . . .
C9 C 0.4981(3) 0.14820(14) 0.43549(6) 0.0418(5) Uani 1 1 d . . . . .
H9A H 0.441374 0.084200 0.436462 0.063 Uiso 1 1 calc R U . . .
H9B H 0.541347 0.163344 0.462656 0.063 Uiso 1 1 calc R U . . .
H9C H 0.584513 0.143701 0.415580 0.063 Uiso 1 1 calc R U . . .
C19 C 0.7403(3) 0.38925(15) 0.46591(6) 0.0453(5) Uani 1 1 d . . . . .
H19A H 0.700065 0.408003 0.493350 0.068 Uiso 1 1 d R U . . .
H19B H 0.857305 0.388083 0.466390 0.068 Uiso 1 1 d R U . . .
H19C H 0.700075 0.322013 0.458440 0.068 Uiso 1 1 d 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 N3 1.3442(17) . ?
N1 C4 1.356(2) . ?
N1 C12 1.4683(19) . ?
N4 N6 1.3460(18) . ?
N4 C1 1.354(2) . ?
N4 C14 1.4697(19) . ?
N6 N5 1.3109(19) . ?
N3 N2 1.3151(19) . ?
N2 C16 1.354(2) . ?
N5 C8 1.350(2) . ?
C1 C4 1.458(2) . ?
C1 C8 1.371(2) . ?
C4 C16 1.371(2) . ?
C6 C12 1.510(2) . ?
C6 C20 1.392(2) . ?
C6 C3 1.387(2) . ?
C8 H8 0.9400 . ?
C10 C14 1.512(2) . ?
C10 C18 1.385(2) . ?
C10 C15 1.392(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C16 H16 0.9400 . ?
C18 H18 0.9400 . ?
C18 C5 1.399(2) . ?
C20 H20 0.9400 . ?
C20 C11 1.386(2) . ?
C5 C13 1.387(2) . ?
C5 C9 1.501(2) . ?
C11 C7 1.390(3) . ?
C11 C19 1.508(3) . ?
C3 H3 0.9400 . ?
C3 C2 1.391(3) . ?
C13 H13 0.9400 . ?
C13 C17 1.384(3) . ?
C7 H7 0.9400 . ?
C7 C2 1.380(3) . ?
C15 H15 0.9400 . ?
C15 C17 1.382(3) . ?
C2 H2 0.9400 . ?
C17 H17 0.9400 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 H9C 0.9700 . ?
C19 H19A 0.9798 . ?
C19 H19B 0.9800 . ?
C19 H19C 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
N3 N1 C4 110.57(12) . . ?
N3 N1 C12 119.19(12) . . ?
C4 N1 C12 129.94(13) . . ?
N6 N4 C1 110.68(12) . . ?
N6 N4 C14 118.83(12) . . ?
C1 N4 C14 130.37(13) . . ?
N5 N6 N4 107.54(12) . . ?
N2 N3 N1 107.69(12) . . ?
N3 N2 C16 108.41(12) . . ?
N6 N5 C8 108.54(12) . . ?
N4 C1 C4 123.49(13) . . ?
N4 C1 C8 103.88(13) . . ?
C8 C1 C4 132.62(15) . . ?
N1 C4 C1 123.17(13) . . ?
N1 C4 C16 104.15(13) . . ?
C16 C4 C1 132.67(14) . . ?
C20 C6 C12 119.90(14) . . ?
C3 C6 C12 120.95(14) . . ?
C3 C6 C20 119.13(15) . . ?
N5 C8 C1 109.35(14) . . ?
N5 C8 H8 125.3 . . ?
C1 C8 H8 125.3 . . ?
C18 C10 C14 120.46(14) . . ?
C18 C10 C15 119.17(15) . . ?
C15 C10 C14 120.36(15) . . ?
N1 C12 C6 111.59(12) . . ?
N1 C12 H12A 109.3 . . ?
N1 C12 H12B 109.3 . . ?
C6 C12 H12A 109.3 . . ?
C6 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
N4 C14 C10 112.11(12) . . ?
N4 C14 H14A 109.2 . . ?
N4 C14 H14B 109.2 . . ?
C10 C14 H14A 109.2 . . ?
C10 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
N2 C16 C4 109.18(14) . . ?
N2 C16 H16 125.4 . . ?
C4 C16 H16 125.4 . . ?
C10 C18 H18 119.3 . . ?
C10 C18 C5 121.50(15) . . ?
C5 C18 H18 119.3 . . ?
C6 C20 H20 119.2 . . ?
C11 C20 C6 121.62(15) . . ?
C11 C20 H20 119.2 . . ?
C18 C5 C9 120.47(15) . . ?
C13 C5 C18 118.09(15) . . ?
C13 C5 C9 121.44(16) . . ?
C20 C11 C7 118.26(16) . . ?
C20 C11 C19 120.44(16) . . ?
C7 C11 C19 121.29(16) . . ?
C6 C3 H3 120.1 . . ?
C6 C3 C2 119.87(16) . . ?
C2 C3 H3 120.1 . . ?
C5 C13 H13 119.5 . . ?
C17 C13 C5 120.94(16) . . ?
C17 C13 H13 119.5 . . ?
C11 C7 H7 119.5 . . ?
C2 C7 C11 120.98(16) . . ?
C2 C7 H7 119.5 . . ?
C10 C15 H15 120.0 . . ?
C17 C15 C10 120.01(16) . . ?
C17 C15 H15 120.0 . . ?
C3 C2 H2 119.9 . . ?
C7 C2 C3 120.12(16) . . ?
C7 C2 H2 119.9 . . ?
C13 C17 H17 119.9 . . ?
C15 C17 C13 120.29(16) . . ?
C15 C17 H17 119.9 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C19 H19A 109.4 . . ?
C11 C19 H19B 109.5 . . ?
C11 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 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
N1 N3 N2 C16 -0.53(17) . . . . ?
N1 C4 C16 N2 0.23(17) . . . . ?
N4 N6 N5 C8 -0.23(17) . . . . ?
N4 C1 C4 N1 -140.15(15) . . . . ?
N4 C1 C4 C16 40.5(3) . . . . ?
N4 C1 C8 N5 0.61(17) . . . . ?
N6 N4 C1 C4 179.89(13) . . . . ?
N6 N4 C1 C8 -0.76(17) . . . . ?
N6 N4 C14 C10 -98.70(16) . . . . ?
N6 N5 C8 C1 -0.25(18) . . . . ?
N3 N1 C4 C1 179.93(13) . . . . ?
N3 N1 C4 C16 -0.56(16) . . . . ?
N3 N1 C12 C6 -101.55(16) . . . . ?
N3 N2 C16 C4 0.19(18) . . . . ?
C1 N4 N6 N5 0.64(17) . . . . ?
C1 N4 C14 C10 76.93(19) . . . . ?
C1 C4 C16 N2 179.67(15) . . . . ?
C4 N1 N3 N2 0.69(16) . . . . ?
C4 N1 C12 C6 71.59(19) . . . . ?
C4 C1 C8 N5 179.88(15) . . . . ?
C6 C20 C11 C7 1.4(3) . . . . ?
C6 C20 C11 C19 -177.26(16) . . . . ?
C6 C3 C2 C7 0.7(3) . . . . ?
C8 C1 C4 N1 40.7(2) . . . . ?
C8 C1 C4 C16 -138.7(2) . . . . ?
C10 C18 C5 C13 0.4(2) . . . . ?
C10 C18 C5 C9 -179.51(16) . . . . ?
C10 C15 C17 C13 0.2(3) . . . . ?
C12 N1 N3 N2 175.08(13) . . . . ?
C12 N1 C4 C1 6.3(2) . . . . ?
C12 N1 C4 C16 -174.16(14) . . . . ?
C12 C6 C20 C11 177.15(15) . . . . ?
C12 C6 C3 C2 -178.25(16) . . . . ?
C14 N4 N6 N5 177.08(12) . . . . ?
C14 N4 C1 C4 4.0(2) . . . . ?
C14 N4 C1 C8 -176.67(14) . . . . ?
C14 C10 C18 C5 -179.02(14) . . . . ?
C14 C10 C15 C17 178.72(16) . . . . ?
C18 C10 C14 N4 -117.18(15) . . . . ?
C18 C10 C15 C17 -0.6(3) . . . . ?
C18 C5 C13 C17 -0.8(3) . . . . ?
C20 C6 C12 N1 57.09(19) . . . . ?
C20 C6 C3 C2 0.3(2) . . . . ?
C20 C11 C7 C2 -0.4(3) . . . . ?
C5 C13 C17 C15 0.5(3) . . . . ?
C11 C7 C2 C3 -0.7(3) . . . . ?
C3 C6 C12 N1 -124.36(16) . . . . ?
C3 C6 C20 C11 -1.4(2) . . . . ?
C15 C10 C14 N4 63.5(2) . . . . ?
C15 C10 C18 C5 0.3(2) . . . . ?
C9 C5 C13 C17 179.10(18) . . . . ?
C19 C11 C7 C2 178.33(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 1.282
_oxdiff_exptl_absorpt_empirical_full_min 0.796
