# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_lyt20230323-hof
_database_code_depnum_ccdc_archive 'CCDC 2257677'
loop_
_audit_author_name
_audit_author_address
HOF-T
;Nanchang University
China
;
_audit_update_record             
;
2023-04-20 deposited with the CCDC.	2024-03-06 downloaded from the CCDC.
;
_audit_creation_date             2023-04-20
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H28 N8, 1[C3H7NO]'
_chemical_formula_sum            'C38 H28 N8'
_chemical_formula_weight         596.68
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N'
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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.5521(2)
_cell_length_b                   9.4107(2)
_cell_length_c                   32.5260(6)
_cell_angle_alpha                90
_cell_angle_beta                 95.722(2)
_cell_angle_gamma                90
_cell_volume                     3518.39(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9979
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      74.6600
_cell_measurement_theta_min      2.6590
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.548
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71170
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.126
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            24093
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.963
_diffrn_reflns_theta_min         2.731
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00  27.00   0.50    0.05    --  -48.70  19.00  30.00   94
  2  ω    -66.00  21.00   0.50    0.05    --  -48.70  81.00 -46.00  174
  3  ω    -61.00 -28.00   0.50    0.09    -- -101.00  61.00-150.00   66
  4  ω    -68.00 -41.00   0.50    0.09    -- -101.00  61.00 -90.00   54
  5  ω    -68.00 -32.00   0.50    0.09    -- -101.00  61.00 -60.00   72
  6  ω    -58.00 -32.00   0.50    0.09    -- -101.00  61.00  90.00   52
  7  ω   -125.00 -49.00   0.50    0.09    -- -101.00  81.00 -46.00  152
  8  ω   -168.00-113.00   0.50    0.09    -- -101.00 -15.00-120.00  110
  9  ω   -110.00 -84.00   0.50    0.09    -- -101.00 -94.00 -30.00   52
 10  ω   -115.00 -88.00   0.50    0.05    --  -48.70-125.00 -30.00   54
 11  ω   -106.00 -78.00   0.50    0.05    --  -48.70-125.00   0.00   56
 12  ω   -120.00 -77.00   0.50    0.05    --  -48.70-125.00 -90.00   86
 13  ω     -7.00  71.00   0.50    0.05    --   48.70 -81.00-169.00  156
 14  ω     36.00  71.00   0.50    0.09    --  103.25 -81.00-169.00   70
 15  ω     31.00 111.00   0.50    0.09    --  103.25-125.00-180.00  160
 16  ω     37.00  62.00   0.50    0.09    --  103.25 -61.00 -30.00   50
 17  ω     32.00  57.00   0.50    0.09    --  103.25 -61.00   0.00   50
 18  ω     50.00  75.00   0.50    0.09    --  103.25 -61.00  60.00   50
 19  ω     92.00 178.00   0.50    0.09    --  103.25  30.00  60.00  172
 20  ω    107.00 132.00   0.50    0.09    --  103.25  81.00 -46.00   50
 21  ω    145.00 175.00   0.50    0.09    --  103.25  30.00 -90.00   60
 22  ω    102.00 127.00   0.50    0.09    --  103.25  30.00 -90.00   50
 23  ω   -173.00 -97.00   0.50    0.09    -- -101.00 -81.00-169.00  152
 24  ω   -172.00-144.00   0.50    0.09    -- -101.00 -94.00 -30.00   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0232198000
_diffrn_orient_matrix_UB_12      -0.0443119000
_diffrn_orient_matrix_UB_13      -0.0440168000
_diffrn_orient_matrix_UB_21      0.0634302000
_diffrn_orient_matrix_UB_22      -0.1342648000
_diffrn_orient_matrix_UB_23      0.0174496000
_diffrn_orient_matrix_UB_31      -0.1157858000
_diffrn_orient_matrix_UB_32      -0.0825439000
_diffrn_orient_matrix_UB_33      -0.0047666000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5342
_reflns_number_total             6993
_reflns_odcompleteness_completeness 99.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.471
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       0.0012(2)
_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   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         6993
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0610
_refine_ls_restrained_S_all      1.080
_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)+(0.1156P)²+0.5516P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1818
_refine_ls_wR_factor_ref         0.1956
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C16(H16), C20(H20), C19(H19), C10(H10), C17(H17), C6(H6), C2(H2), C11(H11),
 C5(H5), C3(H3), C14(H14), C13(H13), C33(H33), C26(H26), C36(H36), C22(H22),
 C25(H25), C23(H23), C43(H43), C38(H38), C35(H35), C39(H39), C46(H46), C44(H44),
  C30(H30), C41(H41), C28(H28), C31(H31)
;
_atom_sites_solution_hydrogens   geom
_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
N37 N 1.21477(13) 0.36649(18) 0.70400(5) 0.0488(4) Uani 1 1 d . . . . .
N34 N 0.77064(15) 0.64409(17) 0.85928(5) 0.0517(4) Uani 1 1 d . . . . .
N42 N 0.24625(13) 0.89459(19) 0.63522(5) 0.0528(4) Uani 1 1 d . . . . .
C9 C 0.88710(15) 0.55370(18) 0.66943(6) 0.0421(4) Uani 1 1 d . . . . .
C1 C 0.57807(14) 0.71796(18) 0.66929(5) 0.0408(4) Uani 1 1 d . . . . .
C15 C 0.72045(14) 0.64863(17) 0.72909(5) 0.0402(4) Uani 1 1 d . . . . .
C7 C 0.69541(15) 0.65833(18) 0.68337(6) 0.0413(4) Uani 1 1 d . . . . .
C16 C 0.64115(15) 0.58153(19) 0.75235(6) 0.0435(4) Uani 1 1 d . . . . .
H16 H 0.574774 0.540118 0.738876 0.052 Uiso 1 1 calc R U . . .
C12 C 1.10454(15) 0.4288(2) 0.69158(6) 0.0437(4) Uani 1 1 d . . . . .
N27 N 0.6882(2) 0.6821(2) 0.48149(6) 0.0690(5) Uani 1 1 d . . . . .
C21 C 0.74592(15) 0.63895(18) 0.61098(6) 0.0429(4) Uani 1 1 d . . . . .
C20 C 0.81865(15) 0.71030(19) 0.75050(6) 0.0436(4) Uani 1 1 d . . . . .
H20 H 0.873501 0.753944 0.735636 0.052 Uiso 1 1 calc R U . . .
C18 C 0.75560(16) 0.64123(18) 0.81538(6) 0.0439(4) Uani 1 1 d . . . . .
C19 C 0.83645(15) 0.70827(19) 0.79283(6) 0.0464(4) Uani 1 1 d . . . . .
H19 H 0.901971 0.751302 0.806395 0.056 Uiso 1 1 calc R U . . .
C10 C 0.90035(15) 0.44368(19) 0.69782(6) 0.0470(4) Uani 1 1 d . . . . .
H10 H 0.835566 0.411004 0.709813 0.056 Uiso 1 1 calc R U . . .
C8 C 0.77140(15) 0.61955(18) 0.65657(6) 0.0421(4) Uani 1 1 d . . . . .
C17 C 0.65905(16) 0.57529(19) 0.79483(6) 0.0459(4) Uani 1 1 d . . . . .
H17 H 0.606613 0.527064 0.809691 0.055 Uiso 1 1 calc R U . . .
C6 C 0.49849(16) 0.64855(19) 0.64178(6) 0.0474(4) Uani 1 1 d . . . . .
H6 H 0.518195 0.561707 0.630744 0.057 Uiso 1 1 calc R U . . .
C2 C 0.54585(16) 0.84812(19) 0.68535(6) 0.0461(4) Uani 1 1 d . . . . .
H2 H 0.597800 0.895340 0.704338 0.055 Uiso 1 1 calc R U . . .
C4 C 0.35943(15) 0.8364(2) 0.64637(6) 0.0459(4) Uani 1 1 d . . . . .
C11 C 1.00708(16) 0.3813(2) 0.70879(6) 0.0485(4) Uani 1 1 d . . . . .
H11 H 1.013361 0.307159 0.727788 0.058 Uiso 1 1 calc R U . . .
C5 C 0.38916(16) 0.7068(2) 0.63033(6) 0.0492(4) Uani 1 1 d . . . . .
H5 H 0.336224 0.658555 0.611932 0.059 Uiso 1 1 calc R U . . .
C3 C 0.43834(16) 0.9084(2) 0.67364(6) 0.0499(4) Uani 1 1 d . . . . .
H3 H 0.419272 0.996492 0.684013 0.060 Uiso 1 1 calc R U . . .
N45 N 0.08115(18) 1.0083(3) 0.64055(7) 0.0847(7) Uani 1 1 d . . . . .
N32 N 0.7322(2) 0.6463(2) 0.92391(7) 0.0768(6) Uani 1 1 d . . . . .
C24 C 0.7060(2) 0.6662(2) 0.52521(6) 0.0567(5) Uani 1 1 d . . . . .
C14 C 0.98568(17) 0.5987(2) 0.65200(7) 0.0572(5) Uani 1 1 d . . . . .
H14 H 0.978947 0.670517 0.632268 0.069 Uiso 1 1 calc R U . . .
C13 C 1.09360(17) 0.5393(2) 0.66326(7) 0.0589(5) Uani 1 1 d . . . . .
H13 H 1.158849 0.573387 0.651842 0.071 Uiso 1 1 calc R U . . .
C33 C 0.6844(2) 0.6414(2) 0.88489(6) 0.0589(5) Uani 1 1 d . . . . .
H33 H 0.605098 0.636924 0.876543 0.071 Uiso 1 1 calc R U . . .
C26 C 0.7381(2) 0.5213(2) 0.58526(6) 0.0592(5) Uani 1 1 d . . . . .
H26 H 0.746340 0.431214 0.596936 0.071 Uiso 1 1 calc R U . . .
C36 C 0.8488(2) 0.6510(2) 0.92320(7) 0.0650(6) Uani 1 1 d . . . . .
H36 H 0.903076 0.653994 0.946301 0.078 Uiso 1 1 calc R U . . .
C22 C 0.7330(2) 0.7700(2) 0.59262(6) 0.0620(6) Uani 1 1 d . . . . .
H22 H 0.737839 0.851043 0.609051 0.074 Uiso 1 1 calc R U . . .
C25 C 0.7185(2) 0.5334(2) 0.54317(7) 0.0648(6) Uani 1 1 d . . . . .
H25 H 0.713641 0.452362 0.526728 0.078 Uiso 1 1 calc R U . . .
N40 N 1.39674(19) 0.3001(3) 0.70314(9) 0.0991(9) Uani 1 1 d . . . . .
C23 C 0.7129(3) 0.7840(2) 0.55016(7) 0.0724(7) Uani 1 1 d . . . . .
H23 H 0.704020 0.873962 0.538459 0.087 Uiso 1 1 calc R U . . .
C43 C 0.1796(2) 0.8786(3) 0.59848(7) 0.0672(6) Uani 1 1 d . . . . .
H43 H 0.199028 0.829275 0.575367 0.081 Uiso 1 1 calc R U . . .
C38 C 1.2449(2) 0.2885(3) 0.73875(7) 0.0714(7) Uani 1 1 d . . . . .
H38 H 1.197199 0.266087 0.759236 0.086 Uiso 1 1 calc R U . . .
C35 C 0.8733(2) 0.6506(3) 0.88430(8) 0.0687(6) Uani 1 1 d . . . . .
H35 H 0.947335 0.654178 0.875472 0.082 Uiso 1 1 calc R U . . .
C39 C 1.3563(2) 0.2502(3) 0.73776(8) 0.0735(7) Uani 1 1 d . . . . .
H39 H 1.399296 0.197098 0.757994 0.088 Uiso 1 1 calc R U . . .
C46 C 0.1824(2) 0.9748(3) 0.65922(8) 0.0734(7) Uani 1 1 d . . . . .
H46 H 0.207984 1.002717 0.686018 0.088 Uiso 1 1 calc R U . . .
C44 C 0.0797(2) 0.9492(3) 0.60259(9) 0.0785(7) Uani 1 1 d . . . . .
H44 H 0.018049 0.956295 0.582018 0.094 Uiso 1 1 calc R U . . .
C30 C 0.6404(3) 0.6300(3) 0.41573(7) 0.0924(10) Uani 1 1 d . . . . .
H30 H 0.612514 0.581966 0.391781 0.111 Uiso 1 1 calc R U . . .
C41 C 1.3094(2) 0.3662(3) 0.68303(9) 0.0771(8) Uani 1 1 d . . . . .
H41 H 1.312259 0.408147 0.657265 0.092 Uiso 1 1 calc R U . . .
C28 C 0.7213(4) 0.7935(3) 0.45860(8) 0.0975(11) Uani 1 1 d . . . . .
H28 H 0.758062 0.876325 0.468488 0.117 Uiso 1 1 calc R U . . .
C31 C 0.6401(3) 0.5869(3) 0.45348(8) 0.0941(10) Uani 1 1 d . . . . .
H31 H 0.610097 0.499747 0.460673 0.113 Uiso 1 1 calc R U . . .
N29 N 0.6901(4) 0.7596(4) 0.41868(9) 0.1345(13) Uani 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
N37 C12 1.423(2) . ?
N37 C38 1.364(3) . ?
N37 C41 1.345(3) . ?
N34 C18 1.421(2) . ?
N34 C33 1.361(3) . ?
N34 C35 1.371(3) . ?
N42 C4 1.431(2) . ?
N42 C43 1.364(3) . ?
N42 C46 1.356(3) . ?
C9 C10 1.386(3) . ?
C9 C8 1.495(2) . ?
C9 C14 1.388(3) . ?
C1 C7 1.496(2) . ?
C1 C6 1.382(3) . ?
C1 C2 1.397(2) . ?
C15 C7 1.489(3) . ?
C15 C16 1.396(2) . ?
C15 C20 1.397(2) . ?
C7 C8 1.348(2) . ?
C16 H16 0.9300 . ?
C16 C17 1.378(3) . ?
C12 C11 1.381(2) . ?
C12 C13 1.387(3) . ?
N27 C24 1.424(3) . ?
N27 C28 1.362(3) . ?
N27 C31 1.356(3) . ?
C21 C8 1.494(3) . ?
C21 C26 1.385(3) . ?
C21 C22 1.371(3) . ?
C20 H20 0.9300 . ?
C20 C19 1.372(3) . ?
C18 C19 1.395(3) . ?
C18 C17 1.388(3) . ?
C19 H19 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.380(3) . ?
C17 H17 0.9300 . ?
C6 H6 0.9300 . ?
C6 C5 1.393(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.384(3) . ?
C4 C5 1.384(3) . ?
C4 C3 1.384(3) . ?
C11 H11 0.9300 . ?
C5 H5 0.9300 . ?
C3 H3 0.9300 . ?
N45 C46 1.301(3) . ?
N45 C44 1.353(4) . ?
N32 C33 1.333(3) . ?
N32 C36 1.350(4) . ?
C24 C25 1.381(3) . ?
C24 C23 1.371(3) . ?
C14 H14 0.9300 . ?
C14 C13 1.382(3) . ?
C13 H13 0.9300 . ?
C33 H33 0.9300 . ?
C26 H26 0.9300 . ?
C26 C25 1.370(3) . ?
C36 H36 0.9300 . ?
C36 C35 1.324(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.384(3) . ?
C25 H25 0.9300 . ?
N40 C39 1.346(3) . ?
N40 C41 1.304(3) . ?
C23 H23 0.9300 . ?
C43 H43 0.9300 . ?
C43 C44 1.350(3) . ?
C38 H38 0.9300 . ?
C38 C39 1.340(3) . ?
C35 H35 0.9300 . ?
C39 H39 0.9300 . ?
C46 H46 0.9300 . ?
C44 H44 0.9300 . ?
C30 H30 0.9300 . ?
C30 C31 1.293(4) . ?
C30 N29 1.347(4) . ?
C41 H41 0.9300 . ?
C28 H28 0.9300 . ?
C28 N29 1.351(4) . ?
C31 H31 0.9300 . ?

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
C38 N37 C12 127.15(16) . . ?
C41 N37 C12 127.35(18) . . ?
C41 N37 C38 105.43(18) . . ?
C33 N34 C18 126.22(18) . . ?
C33 N34 C35 106.25(19) . . ?
C35 N34 C18 127.53(19) . . ?
C43 N42 C4 127.00(18) . . ?
C46 N42 C4 127.10(18) . . ?
C46 N42 C43 105.89(18) . . ?
C10 C9 C8 122.18(15) . . ?
C10 C9 C14 117.36(16) . . ?
C14 C9 C8 120.42(16) . . ?
C6 C1 C7 123.03(15) . . ?
C6 C1 C2 118.17(16) . . ?
C2 C1 C7 118.79(16) . . ?
C16 C15 C7 119.76(16) . . ?
C16 C15 C20 117.52(17) . . ?
C20 C15 C7 122.66(15) . . ?
C15 C7 C1 114.11(14) . . ?
C8 C7 C1 122.16(17) . . ?
C8 C7 C15 123.71(16) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 C15 121.46(16) . . ?
C17 C16 H16 119.3 . . ?
C11 C12 N37 119.64(16) . . ?
C11 C12 C13 119.21(16) . . ?
C13 C12 N37 121.13(16) . . ?
C28 N27 C24 127.3(2) . . ?
C31 N27 C24 127.6(2) . . ?
C31 N27 C28 105.0(2) . . ?
C26 C21 C8 119.76(16) . . ?
C22 C21 C8 122.96(16) . . ?
C22 C21 C26 117.25(18) . . ?
C15 C20 H20 119.1 . . ?
C19 C20 C15 121.84(16) . . ?
C19 C20 H20 119.1 . . ?
C19 C18 N34 119.91(17) . . ?
C17 C18 N34 120.26(16) . . ?
C17 C18 C19 119.81(17) . . ?
C20 C19 C18 119.53(17) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C9 C10 H10 119.1 . . ?
C11 C10 C9 121.78(16) . . ?
C11 C10 H10 119.1 . . ?
C7 C8 C9 123.58(17) . . ?
C7 C8 C21 122.16(16) . . ?
C21 C8 C9 114.25(14) . . ?
C16 C17 C18 119.79(16) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C1 C6 H6 119.5 . . ?
C1 C6 C5 120.95(17) . . ?
C5 C6 H6 119.5 . . ?
C1 C2 H2 119.3 . . ?
C3 C2 C1 121.45(17) . . ?
C3 C2 H2 119.3 . . ?
C5 C4 N42 119.80(18) . . ?
C5 C4 C3 120.05(16) . . ?
C3 C4 N42 120.14(17) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 C12 120.08(17) . . ?
C10 C11 H11 120.0 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 C6 119.90(18) . . ?
C4 C5 H5 120.0 . . ?
C2 C3 C4 119.45(17) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C46 N45 C44 104.8(2) . . ?
C33 N32 C36 107.7(2) . . ?
C25 C24 N27 121.06(19) . . ?
C23 C24 N27 120.02(19) . . ?
C23 C24 C25 118.9(2) . . ?
C9 C14 H14 119.2 . . ?
C13 C14 C9 121.57(18) . . ?
C13 C14 H14 119.2 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 119.97(17) . . ?
C14 C13 H13 120.0 . . ?
N34 C33 H33 125.6 . . ?
N32 C33 N34 108.9(2) . . ?
N32 C33 H33 125.6 . . ?
C21 C26 H26 118.9 . . ?
C25 C26 C21 122.10(18) . . ?
C25 C26 H26 118.9 . . ?
N32 C36 H36 125.5 . . ?
C35 C36 N32 109.0(2) . . ?
C35 C36 H36 125.5 . . ?
C21 C22 H22 119.3 . . ?
C21 C22 C23 121.35(18) . . ?
C23 C22 H22 119.3 . . ?
C24 C25 H25 120.1 . . ?
C26 C25 C24 119.86(19) . . ?
C26 C25 H25 120.1 . . ?
C41 N40 C39 105.7(2) . . ?
C24 C23 C22 120.52(19) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
N42 C43 H43 127.1 . . ?
C44 C43 N42 105.8(2) . . ?
C44 C43 H43 127.1 . . ?
N37 C38 H38 126.5 . . ?
C39 C38 N37 106.9(2) . . ?
C39 C38 H38 126.5 . . ?
N34 C35 H35 125.9 . . ?
C36 C35 N34 108.2(2) . . ?
C36 C35 H35 125.9 . . ?
N40 C39 H39 125.0 . . ?
C38 C39 N40 109.9(2) . . ?
C38 C39 H39 125.0 . . ?
N42 C46 H46 123.8 . . ?
N45 C46 N42 112.4(2) . . ?
N45 C46 H46 123.8 . . ?
N45 C44 H44 124.4 . . ?
C43 C44 N45 111.1(2) . . ?
C43 C44 H44 124.4 . . ?
C31 C30 H30 127.5 . . ?
C31 C30 N29 104.9(2) . . ?
N29 C30 H30 127.5 . . ?
N37 C41 H41 124.0 . . ?
N40 C41 N37 112.0(2) . . ?
N40 C41 H41 124.0 . . ?
N27 C28 H28 126.8 . . ?
N29 C28 N27 106.3(3) . . ?
N29 C28 H28 126.8 . . ?
N27 C31 H31 123.5 . . ?
C30 C31 N27 113.0(3) . . ?
C30 C31 H31 123.5 . . ?
C30 N29 C28 110.7(3) . . ?

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
N37 C12 C11 C10 178.18(18) . . . . ?
N37 C12 C13 C14 -179.4(2) . . . . ?
N37 C38 C39 N40 -0.9(4) . . . . ?
N34 C18 C19 C20 -177.20(16) . . . . ?
N34 C18 C17 C16 175.56(16) . . . . ?
N42 C4 C5 C6 -178.74(17) . . . . ?
N42 C4 C3 C2 177.54(17) . . . . ?
N42 C43 C44 N45 -0.2(3) . . . . ?
C9 C10 C11 C12 0.4(3) . . . . ?
C9 C14 C13 C12 2.2(4) . . . . ?
C1 C7 C8 C9 -177.18(16) . . . . ?
C1 C7 C8 C21 2.6(3) . . . . ?
C1 C6 C5 C4 0.5(3) . . . . ?
C1 C2 C3 C4 2.0(3) . . . . ?
C15 C7 C8 C9 4.0(3) . . . . ?
C15 C7 C8 C21 -176.24(15) . . . . ?
C15 C16 C17 C18 2.4(3) . . . . ?
C15 C20 C19 C18 1.0(3) . . . . ?
C7 C1 C6 C5 178.45(17) . . . . ?
C7 C1 C2 C3 -179.74(17) . . . . ?
C7 C15 C16 C17 -177.44(16) . . . . ?
C7 C15 C20 C19 175.67(16) . . . . ?
C16 C15 C7 C1 51.7(2) . . . . ?
C16 C15 C7 C8 -129.32(19) . . . . ?
C16 C15 C20 C19 -1.3(2) . . . . ?
C12 N37 C38 C39 179.4(2) . . . . ?
C12 N37 C41 N40 179.8(2) . . . . ?
N27 C24 C25 C26 178.6(2) . . . . ?
N27 C24 C23 C22 -178.5(2) . . . . ?
N27 C28 N29 C30 -1.1(5) . . . . ?
C21 C26 C25 C24 0.0(4) . . . . ?
C21 C22 C23 C24 -0.4(4) . . . . ?
C20 C15 C7 C1 -125.14(17) . . . . ?
C20 C15 C7 C8 53.8(2) . . . . ?
C20 C15 C16 C17 -0.4(3) . . . . ?
C18 N34 C33 N32 -179.66(17) . . . . ?
C18 N34 C35 C36 -179.92(18) . . . . ?
C19 C18 C17 C16 -2.7(3) . . . . ?
C10 C9 C8 C7 46.2(3) . . . . ?
C10 C9 C8 C21 -133.56(18) . . . . ?
C10 C9 C14 C13 -1.8(3) . . . . ?
C8 C9 C10 C11 178.45(18) . . . . ?
C8 C9 C14 C13 -179.8(2) . . . . ?
C8 C21 C26 C25 -177.9(2) . . . . ?
C8 C21 C22 C23 178.0(2) . . . . ?
C17 C18 C19 C20 1.0(3) . . . . ?
C6 C1 C7 C15 -125.62(18) . . . . ?
C6 C1 C7 C8 55.4(3) . . . . ?
C6 C1 C2 C3 -1.3(3) . . . . ?
C2 C1 C7 C15 52.8(2) . . . . ?
C2 C1 C7 C8 -126.20(19) . . . . ?
C2 C1 C6 C5 0.1(3) . . . . ?
C4 N42 C43 C44 178.6(2) . . . . ?
C4 N42 C46 N45 -178.2(2) . . . . ?
C11 C12 C13 C14 -1.2(3) . . . . ?
C5 C4 C3 C2 -1.4(3) . . . . ?
C3 C4 C5 C6 0.2(3) . . . . ?
N32 C36 C35 N34 -0.6(3) . . . . ?
C24 N27 C28 N29 177.7(3) . . . . ?
C24 N27 C31 C30 -177.2(3) . . . . ?
C14 C9 C10 C11 0.5(3) . . . . ?
C14 C9 C8 C7 -135.9(2) . . . . ?
C14 C9 C8 C21 44.3(2) . . . . ?
C13 C12 C11 C10 -0.1(3) . . . . ?
C33 N34 C18 C19 149.90(19) . . . . ?
C33 N34 C18 C17 -28.3(3) . . . . ?
C33 N34 C35 C36 0.3(3) . . . . ?
C33 N32 C36 C35 0.7(3) . . . . ?
C26 C21 C8 C9 62.7(2) . . . . ?
C26 C21 C8 C7 -117.1(2) . . . . ?
C26 C21 C22 C23 0.0(3) . . . . ?
C36 N32 C33 N34 -0.5(2) . . . . ?
C22 C21 C8 C9 -115.3(2) . . . . ?
C22 C21 C8 C7 64.9(3) . . . . ?
C22 C21 C26 C25 0.1(3) . . . . ?
C25 C24 C23 C22 0.5(4) . . . . ?
C23 C24 C25 C26 -0.4(4) . . . . ?
C43 N42 C4 C5 -32.1(3) . . . . ?
C43 N42 C4 C3 148.9(2) . . . . ?
C43 N42 C46 N45 0.8(3) . . . . ?
C38 N37 C12 C11 -18.2(3) . . . . ?
C38 N37 C12 C13 160.0(2) . . . . ?
C38 N37 C41 N40 -3.1(3) . . . . ?
C35 N34 C18 C19 -29.8(3) . . . . ?
C35 N34 C18 C17 152.0(2) . . . . ?
C35 N34 C33 N32 0.1(2) . . . . ?
C39 N40 C41 N37 2.6(4) . . . . ?
C46 N42 C4 C5 146.6(2) . . . . ?
C46 N42 C4 C3 -32.3(3) . . . . ?
C46 N42 C43 C44 -0.3(3) . . . . ?
C46 N45 C44 C43 0.7(4) . . . . ?
C44 N45 C46 N42 -0.9(3) . . . . ?
C41 N37 C12 C11 158.3(2) . . . . ?
C41 N37 C12 C13 -23.5(3) . . . . ?
C41 N37 C38 C39 2.3(3) . . . . ?
C41 N40 C39 C38 -1.0(4) . . . . ?
C28 N27 C24 C25 -150.3(3) . . . . ?
C28 N27 C24 C23 28.7(4) . . . . ?
C28 N27 C31 C30 -0.2(4) . . . . ?
C31 N27 C24 C25 26.0(4) . . . . ?
C31 N27 C24 C23 -155.0(3) . . . . ?
C31 N27 C28 N29 0.8(4) . . . . ?
C31 C30 N29 C28 0.9(5) . . . . ?
N29 C30 C31 N27 -0.4(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.789 -0.538 0.500 337.0 81.9 '2 DMF'
2 -0.375 0.421 0.000 337.0 81.9 '2 DMF'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.312
_oxdiff_exptl_absorpt_empirical_full_min 0.471
