# 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. 
# 
#######################################################################

data_sjp-sg_auto
_database_code_depnum_ccdc_archive 'CCDC 2259848'
loop_
_audit_author_name
_audit_author_address
'Saswat Bhoi'
;IISER Berhampur
India
;
_audit_update_record             
;
2023-04-29 deposited with the CCDC.	2023-12-06 downloaded from the CCDC.
;
_audit_creation_date             2022-10-31
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H18 N2 O'
_chemical_formula_sum            'C24 H18 N2 O'
_chemical_formula_weight         350.40
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O'
_chemical_oxdiff_usercomment     'LIGHT YELLOW BLOCK'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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                   6.3722(5)
_cell_length_b                   13.4572(11)
_cell_length_c                   14.9777(14)
_cell_angle_alpha                66.406(8)
_cell_angle_beta                 89.765(7)
_cell_angle_gamma                84.766(6)
_cell_volume                     1171.36(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7905
_cell_measurement_temperature    101(1)
_cell_measurement_theta_max      31.0420
_cell_measurement_theta_min      3.5770
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.061
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85089
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.52a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    0.993
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             368
_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  0.0382
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.787
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17739
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.787
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.028
_diffrn_reflns_theta_min         3.469
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      101(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.787
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -18.00  30.00   0.50   17.00    --    4.97 -82.00  28.00   96
  2  ω    -31.00  11.00   0.50   17.00    --   -5.75 -82.00  28.00   84
  3  ω    -32.00   3.00   0.50   17.00    --   -5.75  82.00 149.00   70
  4  ω    -11.00  64.00   0.50   17.00    --   -5.75  19.00-180.00  150
  5  ω    -40.00  17.00   0.50   17.00    --   -5.75 -77.00-120.00  114
  6  ω    -67.00  -6.00   0.50   17.00    --   -5.75 -37.00  30.00  122
  7  ω    -15.00  13.00   0.50   17.00    --   -5.75 -99.00 150.00   56
  8  ω     -4.00  60.00   0.50   17.00    --   -5.75  37.00  30.00  128
  9  ω    -29.00  -4.00   0.50   17.00    --   -5.75  77.00  90.00   50
 10  ω    -24.00  21.00   0.50   17.00    --   -5.75  77.00-120.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0868695000
_diffrn_orient_matrix_UB_12      -0.0294557000
_diffrn_orient_matrix_UB_13      -0.0004828000
_diffrn_orient_matrix_UB_21      -0.0322775000
_diffrn_orient_matrix_UB_22      0.0011791000
_diffrn_orient_matrix_UB_23      0.0450697000
_diffrn_orient_matrix_UB_31      -0.0629124000
_diffrn_orient_matrix_UB_32      0.0498698000
_diffrn_orient_matrix_UB_33      -0.0255844000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4536
_reflns_number_total             5903
_reflns_odcompleteness_completeness 99.65
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.04
_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 1.171.42.52a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.52a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.52a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.300
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         5903
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0492
_refine_ls_restrained_S_all      1.074
_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)+(0.0835P)²+0.2413P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1481
_refine_ls_wR_factor_ref         0.1556
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C16(H16)
2.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C18(H18), C20(H20), C22(H22), C7(H7), C24(H24), C23(H23), C6(H6),
 C11(H11), C3(H3), C17(H17), C5(H5), C12(H12), C14(H14), C21(H21), C4(H4),
 C13(H13)
;
_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
N2 N 0.11545(17) 0.51268(9) 0.22604(8) 0.0189(2) Uani 1 1 d . . . . .
O1 O 0.46232(14) 0.45795(8) 0.20379(7) 0.0222(2) Uani 1 1 d . . . . .
C15 C -0.0798(2) 0.41555(11) 0.37062(10) 0.0230(3) Uani 1 1 d . . . . .
H15 H -0.198384 0.421146 0.330086 0.028 Uiso 1 1 calc R U . . .
C18 C -0.3396(2) 0.68543(10) 0.21826(9) 0.0186(3) Uani 1 1 d . . . . .
H18 H -0.429679 0.630355 0.225562 0.022 Uiso 1 1 calc R U . . .
C10 C 0.1061(2) 0.45870(10) 0.32917(9) 0.0190(3) Uani 1 1 d . . . . .
C20 C -0.3201(2) 0.86632(11) 0.22836(10) 0.0227(3) Uani 1 1 d . . . . .
H20 H -0.186362 0.872144 0.199418 0.027 Uiso 1 1 calc R U . . .
C22 C -0.6034(2) 0.94136(12) 0.29691(10) 0.0268(3) Uani 1 1 d . . . . .
H22 H -0.662057 0.997292 0.315687 0.032 Uiso 1 1 calc R U . . .
C19 C -0.4273(2) 0.77536(10) 0.24326(9) 0.0187(3) Uani 1 1 d . . . . .
C7 C 0.2787(2) 0.59452(11) -0.02503(10) 0.0203(3) Uani 1 1 d . . . . .
H7 H 0.413650 0.577385 -0.045294 0.024 Uiso 1 1 calc R U . . .
N1 N 0.00921(17) 0.60500(9) 0.06897(8) 0.0191(2) Uani 1 1 d . . . . .
C24 C -0.6264(2) 0.76982(11) 0.28445(9) 0.0214(3) Uani 1 1 d . . . . .
H24 H -0.702453 0.708942 0.294388 0.026 Uiso 1 1 calc R U . . .
C16 C -0.0752(2) 0.57490(10) 0.16556(9) 0.0173(3) Uani 1 1 d . . . . .
H16 H -0.191254 0.526785 0.174782 0.021 Uiso 1 1 calc R U . . .
C23 C -0.7138(2) 0.85214(12) 0.31090(10) 0.0255(3) Uani 1 1 d . . . . .
H23 H -0.848947 0.847433 0.338523 0.031 Uiso 1 1 calc R U . . .
C2 C 0.1015(2) 0.65523(11) -0.08642(10) 0.0201(3) Uani 1 1 d . . . . .
C6 C -0.2659(2) 0.71348(11) -0.06238(10) 0.0231(3) Uani 1 1 d . . . . .
H6 H -0.376476 0.716871 -0.020648 0.028 Uiso 1 1 calc R U . . .
C1 C -0.0680(2) 0.66025(10) -0.02520(9) 0.0188(3) Uani 1 1 d . . . . .
C11 C 0.2794(2) 0.44975(11) 0.38933(10) 0.0236(3) Uani 1 1 d . . . . .
H11 H 0.406081 0.478938 0.361597 0.028 Uiso 1 1 calc R U . . .
C3 C 0.0670(2) 0.70651(12) -0.18808(10) 0.0253(3) Uani 1 1 d . . . . .
H3 H 0.177408 0.705586 -0.230630 0.030 Uiso 1 1 calc R U . . .
C17 C -0.1482(2) 0.67253(11) 0.18653(9) 0.0193(3) Uani 1 1 d . . . . .
H17 H -0.054544 0.726713 0.176807 0.023 Uiso 1 1 calc R U . . .
C5 C -0.2947(2) 0.76128(12) -0.16274(11) 0.0267(3) Uani 1 1 d . . . . .
H5 H -0.428832 0.797061 -0.190454 0.032 Uiso 1 1 calc R U . . .
C12 C 0.2667(2) 0.39806(13) 0.48992(10) 0.0287(3) Uani 1 1 d . . . . .
H12 H 0.385375 0.391844 0.530661 0.034 Uiso 1 1 calc R U . . .
C9 C 0.2879(2) 0.50542(10) 0.17107(9) 0.0178(3) Uani 1 1 d . . . . .
C14 C -0.0901(2) 0.36449(12) 0.47132(10) 0.0277(3) Uani 1 1 d . . . . .
H14 H -0.216670 0.335448 0.499355 0.033 Uiso 1 1 calc R U . . .
C8 C 0.2166(2) 0.56570(10) 0.06880(10) 0.0188(3) Uani 1 1 d . . . . .
C21 C -0.4064(2) 0.94853(12) 0.25527(11) 0.0271(3) Uani 1 1 d . . . . .
H21 H -0.330941 1.009637 0.245274 0.032 Uiso 1 1 calc R U . . .
C4 C -0.1298(3) 0.75815(12) -0.22492(10) 0.0286(3) Uani 1 1 d . . . . .
H4 H -0.154771 0.792307 -0.293526 0.034 Uiso 1 1 calc R U . . .
C13 C 0.0823(2) 0.35536(13) 0.53158(11) 0.0294(3) Uani 1 1 d . . . . .
H13 H 0.074126 0.320352 0.600404 0.035 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
N2 C10 1.4235(16) . ?
N2 C16 1.4879(16) . ?
N2 C9 1.3902(16) . ?
O1 C9 1.2278(16) . ?
C15 H15 0.9500 . ?
C15 C10 1.3984(19) . ?
C15 C14 1.389(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.4680(18) . ?
C18 C17 1.3294(18) . ?
C10 C11 1.3944(19) . ?
C20 H20 0.9500 . ?
C20 C19 1.3955(19) . ?
C20 C21 1.390(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.390(2) . ?
C22 C21 1.394(2) . ?
C19 C24 1.4031(18) . ?
C7 H7 0.9500 . ?
C7 C2 1.4237(19) . ?
C7 C8 1.3671(18) . ?
N1 C16 1.4529(16) . ?
N1 C1 1.3723(17) . ?
N1 C8 1.3785(17) . ?
C24 H24 0.9500 . ?
C24 C23 1.3898(19) . ?
C16 H16 1.0000 . ?
C16 C17 1.5028(18) . ?
C23 H23 0.9500 . ?
C2 C1 1.4281(18) . ?
C2 C3 1.4060(19) . ?
C6 H6 0.9500 . ?
C6 C1 1.3913(19) . ?
C6 C5 1.383(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.389(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.378(2) . ?
C17 H17 0.9500 . ?
C5 H5 0.9500 . ?
C5 C4 1.410(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.390(2) . ?
C9 C8 1.4679(18) . ?
C14 H14 0.9500 . ?
C14 C13 1.390(2) . ?
C21 H21 0.9500 . ?
C4 H4 0.9500 . ?
C13 H13 0.9500 . ?

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
C10 N2 C16 120.82(10) . . ?
C9 N2 C10 125.62(11) . . ?
C9 N2 C16 113.27(10) . . ?
C10 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C14 C15 C10 119.71(13) . . ?
C19 C18 H18 116.4 . . ?
C17 C18 H18 116.4 . . ?
C17 C18 C19 127.19(12) . . ?
C15 C10 N2 119.70(12) . . ?
C11 C10 N2 120.62(12) . . ?
C11 C10 C15 119.67(12) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C21 C20 C19 120.91(13) . . ?
C23 C22 H22 120.1 . . ?
C23 C22 C21 119.81(13) . . ?
C21 C22 H22 120.1 . . ?
C20 C19 C18 122.67(12) . . ?
C20 C19 C24 118.36(12) . . ?
C24 C19 C18 118.97(12) . . ?
C2 C7 H7 126.7 . . ?
C8 C7 H7 126.7 . . ?
C8 C7 C2 106.56(11) . . ?
C1 N1 C16 136.07(11) . . ?
C1 N1 C8 109.65(11) . . ?
C8 N1 C16 114.21(11) . . ?
C19 C24 H24 119.5 . . ?
C23 C24 C19 120.93(13) . . ?
C23 C24 H24 119.5 . . ?
N2 C16 H16 110.8 . . ?
N2 C16 C17 111.74(11) . . ?
N1 C16 N2 99.74(9) . . ?
N1 C16 H16 110.8 . . ?
N1 C16 C17 112.38(11) . . ?
C17 C16 H16 110.8 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 119.94(13) . . ?
C24 C23 H23 120.0 . . ?
C7 C2 C1 107.72(11) . . ?
C3 C2 C7 133.61(12) . . ?
C3 C2 C1 118.67(12) . . ?
C1 C6 H6 121.4 . . ?
C5 C6 H6 121.4 . . ?
C5 C6 C1 117.11(13) . . ?
N1 C1 C2 106.27(11) . . ?
N1 C1 C6 131.25(12) . . ?
C6 C1 C2 122.48(12) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 C10 119.89(13) . . ?
C12 C11 H11 120.1 . . ?
C2 C3 H3 120.6 . . ?
C4 C3 C2 118.85(13) . . ?
C4 C3 H3 120.6 . . ?
C18 C17 C16 122.05(12) . . ?
C18 C17 H17 119.0 . . ?
C16 C17 H17 119.0 . . ?
C6 C5 H5 119.2 . . ?
C6 C5 C4 121.59(13) . . ?
C4 C5 H5 119.2 . . ?
C11 C12 H12 119.6 . . ?
C11 C12 C13 120.72(14) . . ?
C13 C12 H12 119.6 . . ?
N2 C9 C8 105.78(10) . . ?
O1 C9 N2 125.71(12) . . ?
O1 C9 C8 128.51(11) . . ?
C15 C14 H14 119.6 . . ?
C15 C14 C13 120.82(14) . . ?
C13 C14 H14 119.6 . . ?
C7 C8 N1 109.80(12) . . ?
C7 C8 C9 143.20(12) . . ?
N1 C8 C9 106.98(11) . . ?
C20 C21 C22 120.04(14) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C3 C4 C5 121.28(13) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C12 C13 C14 119.18(13) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?

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
N2 C10 C11 C12 179.15(12) . . . . ?
N2 C16 C17 C18 -120.67(13) . . . . ?
N2 C9 C8 C7 -177.74(18) . . . . ?
N2 C9 C8 N1 0.19(14) . . . . ?
O1 C9 C8 C7 2.5(3) . . . . ?
O1 C9 C8 N1 -179.54(13) . . . . ?
C15 C10 C11 C12 0.0(2) . . . . ?
C15 C14 C13 C12 0.0(2) . . . . ?
C18 C19 C24 C23 178.81(12) . . . . ?
C10 N2 C16 N1 -175.47(11) . . . . ?
C10 N2 C16 C17 65.56(15) . . . . ?
C10 N2 C9 O1 -5.7(2) . . . . ?
C10 N2 C9 C8 174.59(12) . . . . ?
C10 C15 C14 C13 -0.2(2) . . . . ?
C10 C11 C12 C13 -0.3(2) . . . . ?
C20 C19 C24 C23 -0.77(19) . . . . ?
C19 C18 C17 C16 178.54(12) . . . . ?
C19 C20 C21 C22 -0.6(2) . . . . ?
C19 C24 C23 C22 -0.2(2) . . . . ?
C7 C2 C1 N1 0.57(14) . . . . ?
C7 C2 C1 C6 -179.57(12) . . . . ?
C7 C2 C3 C4 178.79(14) . . . . ?
N1 C16 C17 C18 128.15(13) . . . . ?
C16 N2 C10 C15 32.29(18) . . . . ?
C16 N2 C10 C11 -146.81(13) . . . . ?
C16 N2 C9 O1 -179.52(12) . . . . ?
C16 N2 C9 C8 0.74(14) . . . . ?
C16 N1 C1 C2 -177.13(14) . . . . ?
C16 N1 C1 C6 3.0(3) . . . . ?
C16 N1 C8 C7 177.59(11) . . . . ?
C16 N1 C8 C9 -1.09(15) . . . . ?
C23 C22 C21 C20 -0.4(2) . . . . ?
C2 C7 C8 N1 0.28(15) . . . . ?
C2 C7 C8 C9 178.18(17) . . . . ?
C2 C3 C4 C5 0.7(2) . . . . ?
C6 C5 C4 C3 0.5(2) . . . . ?
C1 N1 C16 N2 178.05(14) . . . . ?
C1 N1 C16 C17 -63.45(19) . . . . ?
C1 N1 C8 C7 0.08(15) . . . . ?
C1 N1 C8 C9 -178.60(10) . . . . ?
C1 C2 C3 C4 -1.1(2) . . . . ?
C1 C6 C5 C4 -1.2(2) . . . . ?
C11 C12 C13 C14 0.3(2) . . . . ?
C3 C2 C1 N1 -179.55(12) . . . . ?
C3 C2 C1 C6 0.3(2) . . . . ?
C17 C18 C19 C20 5.5(2) . . . . ?
C17 C18 C19 C24 -174.01(13) . . . . ?
C5 C6 C1 N1 -179.36(13) . . . . ?
C5 C6 C1 C2 0.8(2) . . . . ?
C9 N2 C10 C15 -141.12(13) . . . . ?
C9 N2 C10 C11 39.77(19) . . . . ?
C9 N2 C16 N1 -1.30(13) . . . . ?
C9 N2 C16 C17 -120.27(12) . . . . ?
C14 C15 C10 N2 -178.92(12) . . . . ?
C14 C15 C10 C11 0.2(2) . . . . ?
C8 C7 C2 C1 -0.52(15) . . . . ?
C8 C7 C2 C3 179.63(15) . . . . ?
C8 N1 C16 N2 1.43(14) . . . . ?
C8 N1 C16 C17 119.93(12) . . . . ?
C8 N1 C1 C2 -0.40(14) . . . . ?
C8 N1 C1 C6 179.75(14) . . . . ?
C21 C20 C19 C18 -178.38(13) . . . . ?
C21 C20 C19 C24 1.2(2) . . . . ?
C21 C22 C23 C24 0.8(2) . . . . ?

_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 -0.130 0.000 0.189 381.1 40.1 '1 C6H8'

_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 1.786
_oxdiff_exptl_absorpt_empirical_full_min 0.447
