# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# 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_scs-ksl-niper
_database_code_depnum_ccdc_archive 'CCDC 2264397'
loop_
_audit_author_name
_audit_author_address
'Subash Ch Sahoo'
;Panjab University
India
;
_audit_update_record             
;
2024-07-29 deposited with the CCDC.	2024-08-08 downloaded from the CCDC.
;
_audit_creation_date             2024-07-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C18 H19 N3 O3'
_chemical_formula_sum            'C18 H19 N3 O3'
_chemical_formula_weight         325.36
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
_chemical_absolute_configuration ?
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'
_chemical_melting_point          ?
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_diffrn_ambient_temperature      293(2)
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.
;

_cell_length_a                   6.4420(2)
_cell_length_b                   14.9737(5)
_cell_length_c                   17.2226(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1661.31(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6590
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.3340
_cell_measurement_theta_min      3.4340
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55723
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.31d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.018
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0616
_diffrn_reflns_av_unetI/netI     0.0598
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16477
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.376
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -63.00 -38.00   0.50   10.00    --   -9.79 149.00 -89.00   50
  2  ω    -54.00 -29.00   0.50   10.00    --   -9.79 124.00 106.00   50
  3  ω      6.00  31.00   0.50   10.00    --   10.07-124.00  26.00   50
  4  ω     20.00  45.00   0.50   10.00    --   10.07-149.00-136.00   50
  5  ω    -23.00  54.00   0.50   10.00    --   -9.79  38.00 150.00  154
  6  ω    -62.00   8.00   0.50   10.00    --   -9.79 -57.00 -60.00  140
  7  ω    -22.00  54.00   0.50   10.00    --   -9.79  38.00-120.00  152
  8  ω      1.00  29.00   0.50   10.00    --   10.07  77.00  60.00   56
  9  ω     35.00  73.00   0.50   10.00    --   10.07  38.00 -90.00   76
 10  ω     34.00  60.00   0.50   10.00    --   10.07  77.00  60.00   52
 11  ω    -14.00  72.00   0.50   10.00    --   10.07  77.00  30.00  172
 12  ω     23.00  58.00   0.50   10.00    --   10.07-125.00 -30.00   70
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocused selaed tube'
_diffrn_source_type              supernova
_reflns_Friedel_coverage         0.710
_reflns_Friedel_fraction_full    0.990
_reflns_Friedel_fraction_max     0.980
_reflns_number_gt                2304
_reflns_number_total             3362
_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 1.171.39.31d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.135
_refine_diff_density_min         -0.201
_refine_diff_density_rms         0.041
_refine_ls_abs_structure_details 
;
 Flack x determined using 722 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.4(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         3362
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0801
_refine_ls_R_factor_gt           0.0504
_refine_ls_restrained_S_all      1.007
_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)+(0.0603P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1071
_refine_ls_wR_factor_ref         0.1213
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N3(H3), C12(H12), C11(H11), C3(H3A), C4(H4), C8(H8), C9(H9)
2.b Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C17(H17A,H17B,H17C), C13(H13A,H13B,H13C), C6(H6A,H6B,H6C)
;
_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
O1 O -0.5050(4) -0.20574(15) -0.74660(14) 0.0502(6) Uani 1 1 d . . . . .
O2 O -0.7308(4) -0.07715(14) -0.67160(14) 0.0550(7) Uani 1 1 d . . . . .
N1 N -0.4533(4) -0.37168(16) -0.63144(14) 0.0340(6) Uani 1 1 d . . . . .
N2 N -0.2297(4) -0.33761(18) -0.53492(14) 0.0395(7) Uani 1 1 d . . . . .
O3 O -1.0771(4) -0.30264(18) -0.92041(13) 0.0672(8) Uani 1 1 d . . . . .
N3 N -0.6687(4) -0.15758(17) -0.63781(16) 0.0446(7) Uani 1 1 d . . . . .
H3 H -0.710701 -0.171940 -0.592084 0.053 Uiso 1 1 calc R U . . .
C16 C -0.5423(5) -0.2123(2) -0.67781(19) 0.0362(7) Uani 1 1 d . . . . .
C15 C -0.4444(5) -0.27866(19) -0.62529(18) 0.0339(7) Uani 1 1 d . . . . .
C14 C -0.3074(5) -0.2605(2) -0.56682(18) 0.0356(8) Uani 1 1 d . . . . .
C1 C -0.3185(5) -0.4045(2) -0.57494(17) 0.0355(8) Uani 1 1 d . . . . .
C5 C -0.5683(5) -0.4287(2) -0.67875(19) 0.0397(8) Uani 1 1 d . . . . .
C2 C -0.2864(5) -0.4965(2) -0.56633(19) 0.0428(9) Uani 1 1 d . . . . .
C7 C -0.7077(5) -0.3928(2) -0.73924(18) 0.0392(8) Uani 1 1 d . . . . .
C12 C -0.8904(5) -0.3472(2) -0.7229(2) 0.0437(8) Uani 1 1 d . . . . .
H12 H -0.926289 -0.336607 -0.671410 0.052 Uiso 1 1 calc R U . . .
C10 C -0.9665(5) -0.3322(2) -0.8575(2) 0.0469(8) Uani 1 1 d . . . . .
C11 C -1.0201(5) -0.3172(2) -0.78122(19) 0.0446(8) Uani 1 1 d . . . . .
H11 H -1.142264 -0.287110 -0.769093 0.054 Uiso 1 1 calc R U . . .
C18 C -0.2393(5) -0.1710(2) -0.5381(2) 0.0464(9) Uani 1 1 d . . . . .
H18A H -0.090572 -0.167505 -0.539627 0.070 Uiso 1 1 calc R U . . .
H18B H -0.286403 -0.162750 -0.485750 0.070 Uiso 1 1 calc R U . . .
H18C H -0.297221 -0.125265 -0.570643 0.070 Uiso 1 1 calc R U . . .
C3 C -0.3975(6) -0.5515(2) -0.6136(2) 0.0539(10) Uani 1 1 d . . . . .
H3A H -0.380351 -0.612932 -0.609340 0.065 Uiso 1 1 calc R U . . .
C4 C -0.5374(6) -0.5176(2) -0.6687(2) 0.0526(10) Uani 1 1 d . . . . .
H4 H -0.611571 -0.557471 -0.699359 0.063 Uiso 1 1 calc R U . . .
C8 C -0.6621(6) -0.4099(2) -0.8166(2) 0.0512(10) Uani 1 1 d . . . . .
H8 H -0.542926 -0.441829 -0.829090 0.061 Uiso 1 1 calc R U . . .
C9 C -0.7895(6) -0.3805(3) -0.8749(2) 0.0588(10) Uani 1 1 d . . . . .
H9 H -0.756881 -0.393101 -0.926339 0.071 Uiso 1 1 calc R U . . .
C17 C -0.9159(6) -0.0876(3) -0.7163(3) 0.0707(12) Uani 1 1 d . . . . .
H17A H -1.024653 -0.110355 -0.683783 0.106 Uiso 1 1 calc R U . . .
H17B H -0.890732 -0.128579 -0.758114 0.106 Uiso 1 1 calc R U . . .
H17C H -0.956681 -0.030732 -0.737138 0.106 Uiso 1 1 calc R U . . .
C13 C -1.2475(6) -0.2444(3) -0.9070(2) 0.0719(12) Uani 1 1 d . . . . .
H13A H -1.346857 -0.273429 -0.874015 0.108 Uiso 1 1 calc R U . . .
H13B H -1.311754 -0.229579 -0.955621 0.108 Uiso 1 1 calc R U . . .
H13C H -1.198976 -0.190834 -0.882333 0.108 Uiso 1 1 calc R U . . .
C6 C -0.1307(6) -0.5291(3) -0.5083(2) 0.0649(12) Uani 1 1 d . . . . .
H6A H -0.173578 -0.511909 -0.457080 0.097 Uiso 1 1 calc R U . . .
H6B H 0.002393 -0.503364 -0.519512 0.097 Uiso 1 1 calc R U . . .
H6C H -0.121234 -0.593033 -0.511186 0.097 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
O1 C16 1.213(3) . ?
O2 N3 1.396(3) . ?
O2 C17 1.428(4) . ?
N1 C15 1.398(4) . ?
N1 C1 1.394(4) . ?
N1 C5 1.393(4) . ?
N2 C14 1.373(4) . ?
N2 C1 1.344(4) . ?
O3 C10 1.370(4) . ?
O3 C13 1.421(4) . ?
N3 H3 0.8600 . ?
N3 C16 1.345(4) . ?
C16 C15 1.484(4) . ?
C15 C14 1.366(4) . ?
C14 C18 1.495(4) . ?
C1 C2 1.401(4) . ?
C5 C7 1.477(4) . ?
C5 C4 1.357(5) . ?
C2 C3 1.361(5) . ?
C2 C6 1.497(4) . ?
C7 C12 1.389(4) . ?
C7 C8 1.388(4) . ?
C12 H12 0.9300 . ?
C12 C11 1.382(4) . ?
C10 C11 1.377(4) . ?
C10 C9 1.383(5) . ?
C11 H11 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C3 H3A 0.9300 . ?
C3 C4 1.403(5) . ?
C4 H4 0.9300 . ?
C8 H8 0.9300 . ?
C8 C9 1.368(5) . ?
C9 H9 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 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
N3 O2 C17 111.7(2) . . ?
C1 N1 C15 105.9(2) . . ?
C5 N1 C15 132.6(3) . . ?
C5 N1 C1 121.5(3) . . ?
C1 N2 C14 105.4(2) . . ?
C10 O3 C13 118.1(3) . . ?
O2 N3 H3 120.5 . . ?
C16 N3 O2 119.0(3) . . ?
C16 N3 H3 120.5 . . ?
O1 C16 N3 124.8(3) . . ?
O1 C16 C15 124.4(3) . . ?
N3 C16 C15 110.7(3) . . ?
N1 C15 C16 127.1(3) . . ?
C14 C15 N1 106.3(3) . . ?
C14 C15 C16 126.2(3) . . ?
N2 C14 C18 121.0(3) . . ?
C15 C14 N2 111.3(3) . . ?
C15 C14 C18 127.7(3) . . ?
N1 C1 C2 120.9(3) . . ?
N2 C1 N1 111.1(3) . . ?
N2 C1 C2 128.0(3) . . ?
N1 C5 C7 120.8(3) . . ?
C4 C5 N1 116.6(3) . . ?
C4 C5 C7 122.5(3) . . ?
C1 C2 C6 119.4(3) . . ?
C3 C2 C1 116.9(3) . . ?
C3 C2 C6 123.7(3) . . ?
C12 C7 C5 123.5(3) . . ?
C8 C7 C5 118.8(3) . . ?
C8 C7 C12 117.7(3) . . ?
C7 C12 H12 119.2 . . ?
C11 C12 C7 121.7(3) . . ?
C11 C12 H12 119.2 . . ?
O3 C10 C11 124.8(3) . . ?
O3 C10 C9 115.2(3) . . ?
C11 C10 C9 119.9(3) . . ?
C12 C11 H11 120.4 . . ?
C10 C11 C12 119.2(3) . . ?
C10 C11 H11 120.4 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C2 C3 H3A 119.2 . . ?
C2 C3 C4 121.6(3) . . ?
C4 C3 H3A 119.2 . . ?
C5 C4 C3 122.4(3) . . ?
C5 C4 H4 118.8 . . ?
C3 C4 H4 118.8 . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.2(3) . . ?
C9 C8 H8 119.4 . . ?
C10 C9 H9 119.9 . . ?
C8 C9 C10 120.2(3) . . ?
C8 C9 H9 119.9 . . ?
O2 C17 H17A 109.5 . . ?
O2 C17 H17B 109.5 . . ?
O2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O3 C13 H13A 109.5 . . ?
O3 C13 H13B 109.5 . . ?
O3 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 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
O1 C16 C15 N1 -60.2(5) . . . . ?
O1 C16 C15 C14 111.3(4) . . . . ?
O2 N3 C16 O1 -13.7(5) . . . . ?
O2 N3 C16 C15 162.9(3) . . . . ?
N1 C15 C14 N2 -0.5(4) . . . . ?
N1 C15 C14 C18 178.6(3) . . . . ?
N1 C1 C2 C3 -2.1(5) . . . . ?
N1 C1 C2 C6 176.3(3) . . . . ?
N1 C5 C7 C12 -69.4(4) . . . . ?
N1 C5 C7 C8 114.7(4) . . . . ?
N1 C5 C4 C3 0.1(5) . . . . ?
N2 C1 C2 C3 179.3(3) . . . . ?
N2 C1 C2 C6 -2.3(5) . . . . ?
O3 C10 C11 C12 -177.1(3) . . . . ?
O3 C10 C9 C8 177.0(3) . . . . ?
N3 C16 C15 N1 123.1(3) . . . . ?
N3 C16 C15 C14 -65.3(4) . . . . ?
C16 C15 C14 N2 -173.5(3) . . . . ?
C16 C15 C14 C18 5.6(5) . . . . ?
C15 N1 C1 N2 0.3(3) . . . . ?
C15 N1 C1 C2 -178.5(3) . . . . ?
C15 N1 C5 C7 3.2(5) . . . . ?
C15 N1 C5 C4 -179.8(3) . . . . ?
C14 N2 C1 N1 -0.6(3) . . . . ?
C14 N2 C1 C2 178.1(3) . . . . ?
C1 N1 C15 C16 173.0(3) . . . . ?
C1 N1 C15 C14 0.1(3) . . . . ?
C1 N1 C5 C7 -179.0(3) . . . . ?
C1 N1 C5 C4 -2.0(4) . . . . ?
C1 N2 C14 C15 0.7(3) . . . . ?
C1 N2 C14 C18 -178.5(3) . . . . ?
C1 C2 C3 C4 0.2(5) . . . . ?
C5 N1 C15 C16 -8.9(5) . . . . ?
C5 N1 C15 C14 178.2(3) . . . . ?
C5 N1 C1 N2 -178.0(3) . . . . ?
C5 N1 C1 C2 3.1(4) . . . . ?
C5 C7 C12 C11 -177.9(3) . . . . ?
C5 C7 C8 C9 178.0(3) . . . . ?
C2 C3 C4 C5 0.8(6) . . . . ?
C7 C5 C4 C3 176.9(3) . . . . ?
C7 C12 C11 C10 -0.4(5) . . . . ?
C7 C8 C9 C10 0.6(6) . . . . ?
C12 C7 C8 C9 1.9(5) . . . . ?
C11 C10 C9 C8 -3.0(6) . . . . ?
C4 C5 C7 C12 113.8(4) . . . . ?
C4 C5 C7 C8 -62.0(5) . . . . ?
C8 C7 C12 C11 -2.0(5) . . . . ?
C9 C10 C11 C12 3.0(5) . . . . ?
C17 O2 N3 C16 88.8(4) . . . . ?
C13 O3 C10 C11 6.9(5) . . . . ?
C13 O3 C10 C9 -173.2(3) . . . . ?
C6 C2 C3 C4 -178.1(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
;

