# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 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. 
# 
#######################################################################

data_exp_2473_auto
_database_code_depnum_ccdc_archive 'CCDC 2292651'
loop_
_audit_author_name
_audit_author_address
'Yongmin Liu'
;University of Chinese Academy of Sciences
China
;
_audit_update_record             
;
2023-09-04 deposited with the CCDC.	2023-12-14 downloaded from the CCDC.
;
_audit_creation_date             2023-01-29
_audit_creation_method           
;
Olex2 1.5
(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         '0.308(C33 H24 N4 O3), 0.308[C3H7NO]'
_chemical_formula_sum            'C33 H24 N4 O3'
_chemical_formula_weight         524.56
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     CNO
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.9675(18)
_cell_length_b                   18.9635(14)
_cell_length_c                   12.3056(10)
_cell_angle_alpha                90
_cell_angle_beta                 109.706(11)
_cell_angle_gamma                90
_cell_volume                     3068.5(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6944
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      74.4340
_cell_measurement_theta_min      3.2850
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.598
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68538
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.135
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            20176
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.023
_diffrn_reflns_theta_min         3.361
_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 0.998
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -56.00  18.00   0.50    1.42    --  -46.63  79.00 174.00  148
  2  ω     -9.00  70.00   0.50    1.42    --   49.76 -79.00  49.00  158
  3  ω   -129.00 -33.00   0.50    5.66    -- -105.55  79.00 174.00  192
  4  ω   -166.00-141.00   0.50    5.66    -- -105.55 -79.00  49.00   50
  5  ω     60.00  85.00   0.50    5.66    --  108.68 -79.00  49.00   50
  6  ω     84.00 177.00   0.50    5.66    --  108.68  79.00 174.00  186
  7  ω    -42.00  27.00   0.50    1.42    --  -46.63  38.00 -90.00  138
  8  ω     74.00 100.00   0.50    1.42    --   49.76 125.00  30.00   52
  9  ω     74.00 112.00   0.50    1.42    --   49.76 125.00  90.00   76
 10  ω    -16.00  10.00   0.50    1.42    --   49.76 -19.00-120.00   52
 11  ω    -69.00 -34.00   0.50    5.66    -- -105.55  61.00  30.00   70
 12  ω    -66.00 -41.00   0.50    5.66    -- -105.55  61.00 -90.00   50
 13  ω    -71.00 -41.00   0.50    5.66    -- -105.55  61.00   0.00   60
 14  ω   -109.00 -36.00   0.50    5.66    -- -105.55 125.00-180.00  146
 15  ω     37.00  71.00   0.50    5.66    --  108.68 -61.00  60.00   68
 16  ω     58.00 105.00   0.50    5.66    --  108.68 -95.00 -90.00   94
 17  ω     36.00  64.00   0.50    5.66    --  108.68 -61.00  90.00   56
 18  ω     41.00 105.00   0.50    5.66    --  108.68 -77.00 -90.00  128
 19  ω    135.00 178.00   0.50    5.66    --  108.68  30.00  90.00   86
 20  ω     47.00  72.00   0.50    5.66    --  108.68 -77.00 -30.00   50
 21  ω     95.00 131.00   0.50    5.66    --  108.68  30.00  90.00   72
 22  ω    133.00 165.00   0.50    5.66    --  108.68  30.00 120.00   64
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1086855000
_diffrn_orient_matrix_UB_12      0.0267912000
_diffrn_orient_matrix_UB_13      -0.0649864000
_diffrn_orient_matrix_UB_21      -0.0443747000
_diffrn_orient_matrix_UB_22      -0.0631713000
_diffrn_orient_matrix_UB_23      0.0455016000
_diffrn_orient_matrix_UB_31      0.0021135000
_diffrn_orient_matrix_UB_32      0.0431169000
_diffrn_orient_matrix_UB_33      0.1067531000
_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'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4215
_reflns_number_total             6233
_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 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.722
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         6233
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1021
_refine_ls_R_factor_gt           0.0783
_refine_ls_restrained_S_all      1.050
_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)+(0.1525P)²+0.8128P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2395
_refine_ls_wR_factor_ref         0.2670
_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:
 C9(H9), C10(H10), C12(H12), C14(H14), C15(H15), C17(H17), C18(H18), C19(H19),
 C20(H20), C22(H22), C23(H23), C25(H25), C26(H26), C28(H28), C31(H31), C32(H32),
  C34(H34), C35(H35), C36(H36), C38(H38), C39(H39)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O5 O 0.0150(2) 1.01395(15) 0.1424(3) 0.1058(9) Uani 1 1 d . . . . .
O6 O 0.9512(2) 0.56774(16) 1.05884(19) 0.1090(10) Uani 1 1 d . . . . .
O7 O 0.6044(3) 0.43768(14) -0.4417(2) 0.1145(10) Uani 1 1 d . . . . .
N1 N 0.57036(19) 0.67558(12) 0.24923(16) 0.0660(6) Uani 1 1 d . . . . .
N2 N 0.1135(3) 0.94581(16) 0.0711(3) 0.0910(9) Uani 1 1 d . . . . .
N3 N 0.9179(2) 0.54866(16) 0.8687(2) 0.0765(7) Uani 1 1 d . . . . .
N4 N 0.5449(3) 0.51875(15) -0.3460(2) 0.0934(9) Uani 1 1 d . . . . .
C8 C 0.0871(3) 0.96980(18) 0.1604(3) 0.0832(9) Uani 1 1 d . . . . .
C9 C 0.1437(3) 0.9425(2) 0.2697(3) 0.0878(10) Uani 1 1 d . . . . .
H9 H 0.130084 0.957618 0.334866 0.105 Uiso 1 1 calc R U . . .
C10 C 0.2178(3) 0.89431(19) 0.2804(3) 0.0825(9) Uani 1 1 d . . . . .
H10 H 0.253789 0.876880 0.353463 0.099 Uiso 1 1 calc R U . . .
C11 C 0.2426(2) 0.86955(15) 0.1854(2) 0.0676(7) Uani 1 1 d . . . . .
C12 C 0.1885(3) 0.89746(19) 0.0821(3) 0.0829(9) Uani 1 1 d . . . . .
H12 H 0.202679 0.883382 0.016780 0.100 Uiso 1 1 calc R U . . .
C13 C 0.3248(2) 0.81704(14) 0.1986(2) 0.0638(7) Uani 1 1 d . . . . .
C14 C 0.3508(2) 0.76842(15) 0.2875(2) 0.0645(7) Uani 1 1 d . . . . .
H14 H 0.314533 0.767776 0.338538 0.077 Uiso 1 1 calc R U . . .
C15 C 0.4287(2) 0.72103(14) 0.3027(2) 0.0635(7) Uani 1 1 d . . . . .
H15 H 0.442341 0.687753 0.361452 0.076 Uiso 1 1 calc R U . . .
C16 C 0.4871(2) 0.72228(13) 0.23115(19) 0.0589(6) Uani 1 1 d . . . . .
C17 C 0.4610(2) 0.76996(14) 0.1398(2) 0.0665(7) Uani 1 1 d . . . . .
H17 H 0.498025 0.770871 0.089592 0.080 Uiso 1 1 calc R U . . .
C18 C 0.3810(2) 0.81571(15) 0.1233(2) 0.0678(7) Uani 1 1 d . . . . .
H18 H 0.363812 0.846474 0.060846 0.081 Uiso 1 1 calc R U . . .
C19 C 0.6605(2) 0.71559(14) 0.4451(2) 0.0645(7) Uani 1 1 d . . . . .
H19 H 0.640310 0.761556 0.422196 0.077 Uiso 1 1 calc R U . . .
C20 C 0.7169(2) 0.70200(15) 0.5588(2) 0.0669(7) Uani 1 1 d . . . . .
H20 H 0.733917 0.739065 0.611338 0.080 Uiso 1 1 calc R U . . .
C21 C 0.7492(2) 0.63402(15) 0.5968(2) 0.0657(7) Uani 1 1 d . . . . .
C22 C 0.7239(3) 0.58106(16) 0.5147(2) 0.0730(8) Uani 1 1 d . . . . .
H22 H 0.745637 0.535279 0.536921 0.088 Uiso 1 1 calc R U . . .
C23 C 0.6674(3) 0.59415(14) 0.4010(2) 0.0683(8) Uani 1 1 d . . . . .
H23 H 0.651904 0.557266 0.348118 0.082 Uiso 1 1 calc R U . . .
C24 C 0.8062(2) 0.61937(17) 0.7204(2) 0.0700(8) Uani 1 1 d . . . . .
C25 C 0.7930(3) 0.66021(19) 0.8093(2) 0.0852(10) Uani 1 1 d . . . . .
H25 H 0.748422 0.698281 0.790221 0.102 Uiso 1 1 calc R U . . .
C26 C 0.8427(3) 0.6461(2) 0.9215(3) 0.0941(11) Uani 1 1 d . . . . .
H26 H 0.834982 0.676266 0.977506 0.113 Uiso 1 1 calc R U . . .
C27 C 0.9064(3) 0.5863(2) 0.9562(3) 0.0842(10) Uani 1 1 d . . . . .
C28 C 0.8690(2) 0.56336(17) 0.7549(2) 0.0718(8) Uani 1 1 d . . . . .
H28 H 0.879114 0.533920 0.699364 0.086 Uiso 1 1 calc R U . . .
C29 C 0.6334(2) 0.66163(14) 0.36452(19) 0.0591(6) Uani 1 1 d . . . . .
C30 C 0.5813(2) 0.63794(13) 0.15522(19) 0.0598(7) Uani 1 1 d . . . . .
C31 C 0.6766(2) 0.61676(15) 0.1549(2) 0.0659(7) Uani 1 1 d . . . . .
H31 H 0.734176 0.626402 0.218266 0.079 Uiso 1 1 calc R U . . .
C32 C 0.6860(3) 0.58138(15) 0.0607(2) 0.0686(7) Uani 1 1 d . . . . .
H32 H 0.750029 0.566774 0.062425 0.082 Uiso 1 1 calc R U . . .
C33 C 0.6017(3) 0.56705(14) -0.0370(2) 0.0666(7) Uani 1 1 d . . . . .
C34 C 0.5072(3) 0.58758(15) -0.0346(2) 0.0705(8) Uani 1 1 d . . . . .
H34 H 0.449520 0.577783 -0.097648 0.085 Uiso 1 1 calc R U . . .
C35 C 0.4971(2) 0.62214(14) 0.0591(2) 0.0655(7) Uani 1 1 d . . . . .
H35 H 0.432638 0.635195 0.058253 0.079 Uiso 1 1 calc R U . . .
C36 C 0.5445(3) 0.55004(18) -0.2483(2) 0.0859(10) Uani 1 1 d . . . . .
H36 H 0.497754 0.586004 -0.253915 0.103 Uiso 1 1 calc R U . . .
C37 C 0.6087(3) 0.53206(15) -0.1411(2) 0.0722(8) Uani 1 1 d . . . . .
C38 C 0.6800(3) 0.47948(17) -0.1378(3) 0.0837(9) Uani 1 1 d . . . . .
H38 H 0.727234 0.466229 -0.067343 0.100 Uiso 1 1 calc R U . . .
C39 C 0.6810(3) 0.44716(18) -0.2375(3) 0.0888(10) Uani 1 1 d . . . . .
H39 H 0.728861 0.412262 -0.233564 0.107 Uiso 1 1 calc R U . . .
C40 C 0.6099(3) 0.46642(18) -0.3467(3) 0.0868(10) Uani 1 1 d . . . . .
H2 H 0.075(4) 0.956(3) -0.010(4) 0.126(15) Uiso 1 1 d . . . . .
H3 H 0.961(4) 0.505(3) 0.882(4) 0.132(16) Uiso 1 1 d . . . . .
H4 H 0.491(4) 0.532(2) -0.421(4) 0.122(15) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O5 C8 1.270(4) . ?
O6 C27 1.256(4) . ?
O7 C40 1.269(4) . ?
N1 C16 1.418(3) . ?
N1 C29 1.420(3) . ?
N1 C30 1.411(3) . ?
N2 C8 1.351(5) . ?
N2 C12 1.364(4) . ?
N2 H2 0.98(5) . ?
N3 C27 1.347(4) . ?
N3 C28 1.363(3) . ?
N3 H3 1.00(5) . ?
N4 C36 1.343(4) . ?
N4 C40 1.347(5) . ?
N4 H4 1.01(5) . ?
C8 C9 1.409(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.353(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.407(4) . ?
C11 C12 1.349(4) . ?
C11 C13 1.487(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.383(4) . ?
C13 C18 1.401(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.375(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.388(4) . ?
C16 C17 1.392(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.375(4) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.379(4) . ?
C19 C29 1.386(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.393(4) . ?
C21 C22 1.383(4) . ?
C21 C24 1.486(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.377(4) . ?
C23 H23 0.9300 . ?
C23 C29 1.386(4) . ?
C24 C25 1.402(4) . ?
C24 C28 1.352(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.347(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.414(5) . ?
C28 H28 0.9300 . ?
C30 C31 1.391(4) . ?
C30 C35 1.391(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.384(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.396(4) . ?
C33 C34 1.385(5) . ?
C33 C37 1.476(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.375(4) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C36 C37 1.364(5) . ?
C37 C38 1.400(5) . ?
C38 H38 0.9300 . ?
C38 C39 1.376(4) . ?
C39 H39 0.9300 . ?
C39 C40 1.423(5) . ?

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
C16 N1 C29 118.2(2) . . ?
C30 N1 C16 119.8(2) . . ?
C30 N1 C29 121.5(2) . . ?
C8 N2 C12 123.8(3) . . ?
C8 N2 H2 123(3) . . ?
C12 N2 H2 112(3) . . ?
C27 N3 C28 124.0(3) . . ?
C27 N3 H3 123(3) . . ?
C28 N3 H3 113(3) . . ?
C36 N4 C40 122.5(3) . . ?
C36 N4 H4 118(3) . . ?
C40 N4 H4 119(3) . . ?
O5 C8 N2 119.9(3) . . ?
O5 C8 C9 124.4(3) . . ?
N2 C8 C9 115.7(3) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.4(3) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 118.7 . . ?
C9 C10 C11 122.6(3) . . ?
C11 C10 H10 118.7 . . ?
C10 C11 C13 122.0(3) . . ?
C12 C11 C10 115.8(3) . . ?
C12 C11 C13 122.2(3) . . ?
N2 C12 H12 119.2 . . ?
C11 C12 N2 121.7(3) . . ?
C11 C12 H12 119.2 . . ?
C14 C13 C11 121.3(3) . . ?
C14 C13 C18 117.1(3) . . ?
C18 C13 C11 121.6(2) . . ?
C13 C14 H14 119.1 . . ?
C15 C14 C13 121.8(3) . . ?
C15 C14 H14 119.1 . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C16 120.7(2) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 N1 121.1(2) . . ?
C15 C16 C17 118.3(2) . . ?
C17 C16 N1 120.7(2) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.5(3) . . ?
C18 C17 H17 119.7 . . ?
C13 C18 H18 119.3 . . ?
C17 C18 C13 121.5(2) . . ?
C17 C18 H18 119.3 . . ?
C20 C19 H19 119.6 . . ?
C20 C19 C29 120.8(2) . . ?
C29 C19 H19 119.6 . . ?
C19 C20 H20 119.2 . . ?
C19 C20 C21 121.5(3) . . ?
C21 C20 H20 119.2 . . ?
C20 C21 C24 121.2(3) . . ?
C22 C21 C20 116.9(2) . . ?
C22 C21 C24 121.9(3) . . ?
C21 C22 H22 119.0 . . ?
C23 C22 C21 121.9(3) . . ?
C23 C22 H22 119.0 . . ?
C22 C23 H23 119.6 . . ?
C22 C23 C29 120.8(3) . . ?
C29 C23 H23 119.6 . . ?
C25 C24 C21 122.0(3) . . ?
C28 C24 C21 122.4(3) . . ?
C28 C24 C25 115.5(3) . . ?
C24 C25 H25 118.9 . . ?
C26 C25 C24 122.1(3) . . ?
C26 C25 H25 118.9 . . ?
C25 C26 H26 119.2 . . ?
C25 C26 C27 121.6(3) . . ?
C27 C26 H26 119.2 . . ?
O6 C27 N3 120.1(3) . . ?
O6 C27 C26 125.3(3) . . ?
N3 C27 C26 114.6(3) . . ?
N3 C28 H28 119.0 . . ?
C24 C28 N3 122.1(3) . . ?
C24 C28 H28 119.0 . . ?
C19 C29 N1 120.3(2) . . ?
C19 C29 C23 118.0(2) . . ?
C23 C29 N1 121.7(2) . . ?
C31 C30 N1 121.1(2) . . ?
C35 C30 N1 120.8(3) . . ?
C35 C30 C31 118.1(2) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 C30 120.2(3) . . ?
C32 C31 H31 119.9 . . ?
C31 C32 H32 119.2 . . ?
C31 C32 C33 121.7(3) . . ?
C33 C32 H32 119.2 . . ?
C32 C33 C37 123.5(3) . . ?
C34 C33 C32 117.4(2) . . ?
C34 C33 C37 119.2(3) . . ?
C33 C34 H34 119.3 . . ?
C35 C34 C33 121.4(3) . . ?
C35 C34 H34 119.3 . . ?
C30 C35 H35 119.4 . . ?
C34 C35 C30 121.2(3) . . ?
C34 C35 H35 119.4 . . ?
N4 C36 H36 118.1 . . ?
N4 C36 C37 123.7(3) . . ?
C37 C36 H36 118.1 . . ?
C36 C37 C33 120.8(3) . . ?
C36 C37 C38 115.8(3) . . ?
C38 C37 C33 123.3(3) . . ?
C37 C38 H38 119.6 . . ?
C39 C38 C37 120.8(3) . . ?
C39 C38 H38 119.6 . . ?
C38 C39 H39 119.6 . . ?
C38 C39 C40 120.9(3) . . ?
C40 C39 H39 119.6 . . ?
O7 C40 N4 119.4(4) . . ?
O7 C40 C39 124.4(4) . . ?
N4 C40 C39 116.2(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
O5 C8 C9 C10 178.5(4) . . . . ?
N1 C16 C17 C18 -179.2(3) . . . . ?
N1 C30 C31 C32 -178.4(2) . . . . ?
N1 C30 C35 C34 177.8(3) . . . . ?
N2 C8 C9 C10 -1.2(6) . . . . ?
N4 C36 C37 C33 -177.9(3) . . . . ?
N4 C36 C37 C38 2.3(6) . . . . ?
C8 N2 C12 C11 0.1(6) . . . . ?
C8 C9 C10 C11 0.4(6) . . . . ?
C9 C10 C11 C12 0.7(6) . . . . ?
C9 C10 C11 C13 179.5(3) . . . . ?
C10 C11 C12 N2 -1.0(5) . . . . ?
C10 C11 C13 C14 28.2(5) . . . . ?
C10 C11 C13 C18 -150.2(3) . . . . ?
C11 C13 C14 C15 -178.0(3) . . . . ?
C11 C13 C18 C17 176.0(3) . . . . ?
C12 N2 C8 O5 -178.7(4) . . . . ?
C12 N2 C8 C9 1.0(6) . . . . ?
C12 C11 C13 C14 -153.1(3) . . . . ?
C12 C11 C13 C18 28.5(5) . . . . ?
C13 C11 C12 N2 -179.8(3) . . . . ?
C13 C14 C15 C16 2.6(4) . . . . ?
C14 C13 C18 C17 -2.5(4) . . . . ?
C14 C15 C16 N1 177.3(3) . . . . ?
C14 C15 C16 C17 -3.7(4) . . . . ?
C15 C16 C17 C18 1.7(4) . . . . ?
C16 N1 C29 C19 -40.8(4) . . . . ?
C16 N1 C29 C23 137.4(3) . . . . ?
C16 N1 C30 C31 152.2(3) . . . . ?
C16 N1 C30 C35 -26.5(4) . . . . ?
C16 C17 C18 C13 1.4(5) . . . . ?
C18 C13 C14 C15 0.5(4) . . . . ?
C19 C20 C21 C22 1.4(5) . . . . ?
C19 C20 C21 C24 -177.3(3) . . . . ?
C20 C19 C29 N1 176.4(3) . . . . ?
C20 C19 C29 C23 -1.9(5) . . . . ?
C20 C21 C22 C23 -1.5(5) . . . . ?
C20 C21 C24 C25 28.9(5) . . . . ?
C20 C21 C24 C28 -155.5(3) . . . . ?
C21 C22 C23 C29 -0.1(5) . . . . ?
C21 C24 C25 C26 178.4(4) . . . . ?
C21 C24 C28 N3 -177.4(3) . . . . ?
C22 C21 C24 C25 -149.8(4) . . . . ?
C22 C21 C24 C28 25.8(5) . . . . ?
C22 C23 C29 N1 -176.4(3) . . . . ?
C22 C23 C29 C19 1.8(5) . . . . ?
C24 C21 C22 C23 177.2(3) . . . . ?
C24 C25 C26 C27 -4.1(7) . . . . ?
C25 C24 C28 N3 -1.5(5) . . . . ?
C25 C26 C27 O6 -176.3(4) . . . . ?
C25 C26 C27 N3 4.3(6) . . . . ?
C27 N3 C28 C24 2.1(6) . . . . ?
C28 N3 C27 O6 177.2(4) . . . . ?
C28 N3 C27 C26 -3.3(6) . . . . ?
C28 C24 C25 C26 2.5(6) . . . . ?
C29 N1 C16 C15 -39.6(4) . . . . ?
C29 N1 C16 C17 141.4(3) . . . . ?
C29 N1 C30 C31 -35.7(4) . . . . ?
C29 N1 C30 C35 145.5(3) . . . . ?
C29 C19 C20 C21 0.3(5) . . . . ?
C30 N1 C16 C15 132.7(3) . . . . ?
C30 N1 C16 C17 -46.3(4) . . . . ?
C30 N1 C29 C19 147.0(3) . . . . ?
C30 N1 C29 C23 -34.8(4) . . . . ?
C30 C31 C32 C33 1.2(4) . . . . ?
C31 C30 C35 C34 -1.0(4) . . . . ?
C31 C32 C33 C34 -2.1(4) . . . . ?
C31 C32 C33 C37 177.4(3) . . . . ?
C32 C33 C34 C35 1.5(4) . . . . ?
C32 C33 C37 C36 -145.3(3) . . . . ?
C32 C33 C37 C38 34.4(5) . . . . ?
C33 C34 C35 C30 0.1(4) . . . . ?
C33 C37 C38 C39 178.0(3) . . . . ?
C34 C33 C37 C36 34.2(4) . . . . ?
C34 C33 C37 C38 -146.0(3) . . . . ?
C35 C30 C31 C32 0.4(4) . . . . ?
C36 N4 C40 O7 178.0(4) . . . . ?
C36 N4 C40 C39 -1.9(6) . . . . ?
C36 C37 C38 C39 -2.2(5) . . . . ?
C37 C33 C34 C35 -178.1(3) . . . . ?
C37 C38 C39 C40 0.2(6) . . . . ?
C38 C39 C40 O7 -178.0(4) . . . . ?
C38 C39 C40 N4 1.9(6) . . . . ?
C40 N4 C36 C37 -0.3(6) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 162 electrons were 
found in a volume of 736Å³ in 1 void per unit cell. 
This is consistent with the presence of 
0.308[C3H7NO] per Asymmetric Unit 
which account for 160 electrons 
per unit cell.
;
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 -0.049 0.250 -0.116 367.5 80.7 '2 C3H7NO'
2 0.049 0.750 0.324 367.5 80.7 '2 C3H7NO'

_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 1.502
_oxdiff_exptl_absorpt_empirical_full_min 0.581
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: DMSO'
_chemical_properties_physical    Hygroscopic
