# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_o9a_auto
_audit_block_doi                 10.5517/ccdc.csd.cc2gn1jq
_database_code_depnum_ccdc_archive 'CCDC 2283383'
loop_
_audit_author_name
_audit_author_address
'Jan Grzegorz Malecki '
;Institute of Chemistry University of Silesia, Katowice
Poland
;
_audit_update_record             
;
2023-07-21 deposited with the CCDC.	2023-12-04 downloaded from the CCDC.
;
_audit_creation_date             2022-12-09
_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         'C22 H20 N2'
_chemical_formula_sum            'C22 H20 N2'
_chemical_formula_weight         312.40
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C22 H20 N2'
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'

_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           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   9.9094(6)
_cell_length_b                   11.0437(7)
_cell_length_c                   15.9662(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1747.30(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3025
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      23.5890
_cell_measurement_theta_min      4.2630
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80362
_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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.907
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9179
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.850
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.270
_diffrn_reflns_theta_min         3.690
_diffrn_ambient_temperature      295(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4015
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -68.00 -41.00   1.00   91.17    --  -10.68-179.00  60.00   27
  2  ω    -60.00  17.00   1.00   91.17    --  -10.68 -57.00-120.00   77
  3  ω    -74.00  30.00   1.00   91.17    --  -10.68 -19.00 -60.00  104
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0513967000
_diffrn_orient_matrix_UB_12      0.0393151000
_diffrn_orient_matrix_UB_13      0.0147269000
_diffrn_orient_matrix_UB_21      0.0433445000
_diffrn_orient_matrix_UB_22      0.0202567000
_diffrn_orient_matrix_UB_23      0.0324496000
_diffrn_orient_matrix_UB_31      0.0245472000
_diffrn_orient_matrix_UB_32      0.0466111000
_diffrn_orient_matrix_UB_33      -0.0264996000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.811
_reflns_Friedel_fraction_full    0.982
_reflns_Friedel_fraction_max     0.789
_reflns_number_gt                2496
_reflns_number_total             4045
_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 (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    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.081
_refine_diff_density_min         -0.087
_refine_diff_density_rms         0.020
_refine_ls_abs_structure_details 
;
 Flack x determined using 870 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   ?
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         4045
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0451
_refine_ls_restrained_S_all      1.016
_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)+(0.0414P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0856
_refine_ls_wR_factor_ref         0.1030
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.2001(2) 0.24763(19) 0.14825(14) 0.0600(5) Uani 1 1 d . . . . .
N2 N 0.3047(2) 0.0688(2) 0.16127(14) 0.0667(6) Uani 1 1 d . . . . .
C1 C 0.2729(2) 0.1578(2) 0.11001(17) 0.0559(6) Uani 1 1 d . . . . .
C2 C 0.1840(3) 0.2121(3) 0.23090(18) 0.0671(8) Uani 1 1 d . . . . .
C3 C 0.2505(3) 0.1018(3) 0.23802(17) 0.0683(8) Uani 1 1 d . . . . .
C4 C 0.2515(3) 0.0409(4) 0.3143(2) 0.0885(10) Uani 1 1 d . . . . .
H4 H 0.295125 -0.033221 0.320163 0.106 Uiso 1 1 calc R U . . .
C5 C 0.1861(4) 0.0938(5) 0.3805(2) 0.1085(14) Uani 1 1 d . . . . .
H5 H 0.186744 0.055395 0.432340 0.130 Uiso 1 1 calc R U . . .
C6 C 0.1188(5) 0.2036(5) 0.3720(3) 0.1143(15) Uani 1 1 d . . . . .
H6 H 0.074358 0.236064 0.418080 0.137 Uiso 1 1 calc R U . . .
C7 C 0.1161(4) 0.2656(3) 0.2971(2) 0.0950(11) Uani 1 1 d . . . . .
H7 H 0.071259 0.339080 0.291275 0.114 Uiso 1 1 calc R U . . .
C8 C 0.1529(3) 0.3613(2) 0.11252(19) 0.0665(7) Uani 1 1 d . . . . .
H8A H 0.061394 0.375933 0.131504 0.080 Uiso 1 1 calc R U . . .
H8B H 0.150516 0.353473 0.052027 0.080 Uiso 1 1 calc R U . . .
C9 C 0.2391(2) 0.4701(2) 0.13504(16) 0.0550(6) Uani 1 1 d . . . . .
C10 C 0.1958(3) 0.5841(3) 0.10869(16) 0.0629(7) Uani 1 1 d . . . . .
C11 C 0.2717(4) 0.6836(3) 0.1311(2) 0.0825(9) Uani 1 1 d . . . . .
H11 H 0.243127 0.760255 0.114664 0.099 Uiso 1 1 calc R U . . .
C12 C 0.3886(4) 0.6727(3) 0.1772(2) 0.0892(10) Uani 1 1 d . . . . .
H12 H 0.437944 0.741293 0.191437 0.107 Uiso 1 1 calc R U . . .
C13 C 0.4316(3) 0.5608(3) 0.20174(19) 0.0795(9) Uani 1 1 d . . . . .
H13 H 0.510968 0.552735 0.232339 0.095 Uiso 1 1 calc R U . . .
C14 C 0.3567(3) 0.4596(3) 0.18092(17) 0.0676(8) Uani 1 1 d . . . . .
H14 H 0.385824 0.383495 0.198035 0.081 Uiso 1 1 calc R U . . .
C15 C 0.0704(3) 0.5980(3) 0.0567(2) 0.0835(9) Uani 1 1 d . . . . .
H15A H 0.080291 0.553297 0.005474 0.125 Uiso 1 1 calc R U . . .
H15B H 0.056474 0.682080 0.044038 0.125 Uiso 1 1 calc R U . . .
H15C H -0.005804 0.567523 0.087257 0.125 Uiso 1 1 calc R U . . .
C16 C 0.3091(2) 0.1626(2) 0.02055(17) 0.0547(6) Uani 1 1 d . . . . .
C17 C 0.2626(3) 0.0742(2) -0.03477(18) 0.0637(7) Uani 1 1 d . . . . .
C18 C 0.3030(4) 0.0815(3) -0.1175(2) 0.0853(10) Uani 1 1 d . . . . .
H18 H 0.272455 0.023572 -0.155319 0.102 Uiso 1 1 calc R U . . .
C19 C 0.3866(4) 0.1715(4) -0.1453(2) 0.0991(12) Uani 1 1 d . . . . .
H19 H 0.412377 0.173752 -0.201298 0.119 Uiso 1 1 calc R U . . .
C20 C 0.4325(4) 0.2579(3) -0.0912(2) 0.0897(10) Uani 1 1 d . . . . .
H20 H 0.489549 0.318982 -0.110031 0.108 Uiso 1 1 calc R U . . .
C21 C 0.3937(3) 0.2538(3) -0.00886(18) 0.0700(8) Uani 1 1 d . . . . .
H21 H 0.424318 0.312951 0.027978 0.084 Uiso 1 1 calc R U . . .
C22 C 0.1692(4) -0.0262(3) -0.0079(2) 0.0904(10) Uani 1 1 d . . . . .
H22A H 0.217018 -0.081388 0.027855 0.136 Uiso 1 1 calc R U . . .
H22B H 0.136993 -0.068636 -0.056383 0.136 Uiso 1 1 calc R U . . .
H22C H 0.094013 0.007487 0.022082 0.136 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
N1 C1 1.370(3) . ?
N1 C2 1.386(4) . ?
N1 C8 1.456(3) . ?
N2 C1 1.318(3) . ?
N2 C3 1.387(4) . ?
C1 C16 1.474(4) . ?
C2 C3 1.390(4) . ?
C2 C7 1.385(4) . ?
C3 C4 1.391(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.371(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.390(6) . ?
C6 H6 0.9300 . ?
C6 C7 1.378(5) . ?
C7 H7 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.517(4) . ?
C9 C10 1.396(4) . ?
C9 C14 1.381(4) . ?
C10 C11 1.379(4) . ?
C10 C15 1.503(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.377(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.365(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.383(4) . ?
C14 H14 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.395(4) . ?
C16 C21 1.392(4) . ?
C17 C18 1.383(4) . ?
C17 C22 1.507(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.368(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.365(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.371(4) . ?
C21 H21 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?

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
C1 N1 C2 106.2(2) . . ?
C1 N1 C8 128.2(2) . . ?
C2 N1 C8 125.5(2) . . ?
C1 N2 C3 105.1(2) . . ?
N1 C1 C16 122.3(2) . . ?
N2 C1 N1 112.9(2) . . ?
N2 C1 C16 124.8(2) . . ?
N1 C2 C3 105.8(2) . . ?
C7 C2 N1 131.4(3) . . ?
C7 C2 C3 122.8(3) . . ?
N2 C3 C2 110.0(2) . . ?
N2 C3 C4 130.1(3) . . ?
C2 C3 C4 119.9(3) . . ?
C3 C4 H4 121.1 . . ?
C5 C4 C3 117.7(4) . . ?
C5 C4 H4 121.1 . . ?
C4 C5 H5 119.2 . . ?
C4 C5 C6 121.5(4) . . ?
C6 C5 H5 119.2 . . ?
C5 C6 H6 119.1 . . ?
C7 C6 C5 121.8(4) . . ?
C7 C6 H6 119.1 . . ?
C2 C7 H7 121.9 . . ?
C6 C7 C2 116.1(4) . . ?
C6 C7 H7 121.9 . . ?
N1 C8 H8A 108.7 . . ?
N1 C8 H8B 108.7 . . ?
N1 C8 C9 114.2(2) . . ?
H8A C8 H8B 107.6 . . ?
C9 C8 H8A 108.7 . . ?
C9 C8 H8B 108.7 . . ?
C10 C9 C8 118.0(2) . . ?
C14 C9 C8 122.3(3) . . ?
C14 C9 C10 119.7(3) . . ?
C9 C10 C15 120.9(3) . . ?
C11 C10 C9 118.3(3) . . ?
C11 C10 C15 120.9(3) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 C10 121.8(3) . . ?
C12 C11 H11 119.1 . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.7(3) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 120.2 . . ?
C12 C13 C14 119.7(3) . . ?
C14 C13 H13 120.2 . . ?
C9 C14 C13 120.9(3) . . ?
C9 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C1 120.6(2) . . ?
C21 C16 C1 120.0(2) . . ?
C21 C16 C17 119.5(3) . . ?
C16 C17 C22 122.5(3) . . ?
C18 C17 C16 118.0(3) . . ?
C18 C17 C22 119.5(3) . . ?
C17 C18 H18 119.1 . . ?
C19 C18 C17 121.8(3) . . ?
C19 C18 H18 119.1 . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.3(3) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 120.3 . . ?
C19 C20 C21 119.4(3) . . ?
C21 C20 H20 120.3 . . ?
C16 C21 H21 119.4 . . ?
C20 C21 C16 121.1(3) . . ?
C20 C21 H21 119.4 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 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 C1 C16 C17 -118.1(3) . . . . ?
N1 C1 C16 C21 63.8(3) . . . . ?
N1 C2 C3 N2 -0.9(3) . . . . ?
N1 C2 C3 C4 -179.3(3) . . . . ?
N1 C2 C7 C6 179.0(3) . . . . ?
N1 C8 C9 C10 -175.3(2) . . . . ?
N1 C8 C9 C14 4.0(4) . . . . ?
N2 C1 C16 C17 61.3(3) . . . . ?
N2 C1 C16 C21 -116.8(3) . . . . ?
N2 C3 C4 C5 -178.3(3) . . . . ?
C1 N1 C2 C3 0.7(3) . . . . ?
C1 N1 C2 C7 -177.9(3) . . . . ?
C1 N1 C8 C9 -100.4(3) . . . . ?
C1 N2 C3 C2 0.7(3) . . . . ?
C1 N2 C3 C4 178.9(3) . . . . ?
C1 C16 C17 C18 -178.2(2) . . . . ?
C1 C16 C17 C22 2.8(4) . . . . ?
C1 C16 C21 C20 177.8(3) . . . . ?
C2 N1 C1 N2 -0.2(3) . . . . ?
C2 N1 C1 C16 179.2(2) . . . . ?
C2 N1 C8 C9 76.4(3) . . . . ?
C2 C3 C4 C5 -0.3(4) . . . . ?
C3 N2 C1 N1 -0.3(3) . . . . ?
C3 N2 C1 C16 -179.8(2) . . . . ?
C3 C2 C7 C6 0.6(5) . . . . ?
C3 C4 C5 C6 1.1(5) . . . . ?
C4 C5 C6 C7 -1.0(6) . . . . ?
C5 C6 C7 C2 0.1(6) . . . . ?
C7 C2 C3 N2 177.8(3) . . . . ?
C7 C2 C3 C4 -0.6(4) . . . . ?
C8 N1 C1 N2 177.1(2) . . . . ?
C8 N1 C1 C16 -3.5(4) . . . . ?
C8 N1 C2 C3 -176.7(2) . . . . ?
C8 N1 C2 C7 4.7(5) . . . . ?
C8 C9 C10 C11 178.1(2) . . . . ?
C8 C9 C10 C15 -2.4(4) . . . . ?
C8 C9 C14 C13 -178.8(3) . . . . ?
C9 C10 C11 C12 1.0(5) . . . . ?
C10 C9 C14 C13 0.5(4) . . . . ?
C10 C11 C12 C13 0.0(5) . . . . ?
C11 C12 C13 C14 -0.7(5) . . . . ?
C12 C13 C14 C9 0.4(4) . . . . ?
C14 C9 C10 C11 -1.2(4) . . . . ?
C14 C9 C10 C15 178.3(3) . . . . ?
C15 C10 C11 C12 -178.5(3) . . . . ?
C16 C17 C18 C19 0.4(5) . . . . ?
C17 C16 C21 C20 -0.3(4) . . . . ?
C17 C18 C19 C20 -0.3(6) . . . . ?
C18 C19 C20 C21 -0.2(6) . . . . ?
C19 C20 C21 C16 0.4(5) . . . . ?
C21 C16 C17 C18 -0.1(4) . . . . ?
C21 C16 C17 C22 -179.1(3) . . . . ?
C22 C17 C18 C19 179.4(3) . . . . ?

_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 1.204
_oxdiff_exptl_absorpt_empirical_full_min 0.722
