# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_ep_addpirrola
_database_code_depnum_ccdc_archive 'CCDC 2391708'
loop_
_audit_author_name
_audit_author_address
'Jose Martin-Alvarez'
;University of Valladolid
Spain
;
_audit_update_record             
;
2024-10-17 deposited with the CCDC.	2025-10-31 downloaded from the CCDC.
;
_audit_creation_date             2021-12-17
_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         'C20 H19 N O2'
_chemical_formula_sum            'C20 H19 N O2'
_chemical_formula_weight         305.36
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H19 N O2'
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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
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'

_cell_length_a                   8.2975(2)
_cell_length_b                   11.8780(3)
_cell_length_c                   16.8853(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1664.18(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6702
_cell_measurement_temperature    298.15
_cell_measurement_theta_max      74.5650
_cell_measurement_theta_min      5.2030
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.623
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.188
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
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    1.219
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             648
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
3 5 1 0.1793
-3 -5 -1 0.1453
3 -5 5 0.2429
-3 5 -5 0.2699
-1 3 5 0.1045
1 -3 -5 0.0435
0 -5 2 0.1698

_exptl_crystal_size_max          0.566
_exptl_crystal_size_mid          0.403
_exptl_crystal_size_min          0.148
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
3.0000 5.0000 1.0000 0.2759 -0.7790 -0.2380
-3.0000 -5.0000 -1.0000 -0.2759 0.7790 0.2380
3.0000 -5.0000 5.0000 0.0627 -0.1801 0.9495
-3.0000 5.0000 -5.0000 -0.0627 0.1801 -0.9495
-1.0000 3.0000 5.0000 0.5979 0.0248 -0.1894
1.0000 -3.0000 -5.0000 -0.5979 -0.0248 0.1894
-0.0000 -5.0000 2.0000 -0.1066 0.2994 0.5937

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15839
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.965
_diffrn_reflns_theta_min         4.551
_diffrn_ambient_temperature      298.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4757
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -129.00  47.00   1.00    1.00    --  -40.93   0.00 -60.00  176
  2  ω     57.00 130.00   1.00    1.00    --   40.93 178.00 -90.00   73
  3  ω     82.00 178.00   1.00    1.70    --  110.01  30.00  30.00   96
  4  ω     37.00 136.00   1.00    1.70    --  110.01 -45.00  60.00   99
  5  ω     77.00 178.00   1.00    1.70    --  110.01  77.00 -30.00  101
  6  ω     82.00 178.00   1.00    1.70    --  110.01  30.00 -60.00   96
  7  ω     94.00 178.00   1.00    1.70    --  110.01 125.00-150.00   84
  8  ω   -115.00 -17.00   1.00    1.00    --  -40.93 -37.00-180.00   98
  9  ω     57.00 130.00   1.00    1.00    --   40.93 178.00  90.00   73
 10  ω     84.00 178.00   1.00    1.70    --  110.01  45.00 120.00   94
 11  ω     81.00 178.00   1.00    1.70    --  110.01  61.00-180.00   97
 12  ω     27.00 110.00   1.00    1.70    --  110.01 -94.00   0.00   83
 13  ω     37.00 118.00   1.00    1.70    --  110.01-125.00 -30.00   81
 14  ω   -117.00  -8.00   1.00    1.00    --  -40.93 -77.00 -60.00  109
 15  ω   -117.00  -8.00   1.00    1.00    --  -40.93 -77.00 120.00  109
 16  ω     81.00 178.00   1.00    1.70    --  110.01  61.00  60.00   97
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0255578000
_diffrn_orient_matrix_UB_12      0.0541243000
_diffrn_orient_matrix_UB_13      0.0820017000
_diffrn_orient_matrix_UB_21      -0.1660419000
_diffrn_orient_matrix_UB_22      -0.0574052000
_diffrn_orient_matrix_UB_23      0.0061962000
_diffrn_orient_matrix_UB_31      0.0789424000
_diffrn_orient_matrix_UB_32      -0.1028870000
_diffrn_orient_matrix_UB_33      0.0396394000
_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              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.723
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.976
_reflns_number_gt                3040
_reflns_number_total             3385
_reflns_odcompleteness_completeness 99.94
_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.
 
 _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 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_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         0.129
_refine_diff_density_min         -0.109
_refine_diff_density_rms         0.024
_refine_ls_abs_structure_details 
;
 Flack x determined using 1156 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.14(10)
_refine_ls_extinction_coef       0.0143(11)
_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   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         3385
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0363
_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)+(0.0553P)²+0.0873P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0986
_refine_ls_wR_factor_ref         0.1043
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B)
2.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C24(H24), C25(H25),
 C26(H26), C27(H27), C28(H28)
2.c Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_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
O1 O 0.7251(2) 0.52103(14) 0.46655(8) 0.0650(4) Uani 1 1 d . . . . .
H1 H 0.767079 0.461082 0.454161 0.098 Uiso 1 1 calc R U . . .
O2 O 0.7553(2) 0.32558(14) 0.52364(10) 0.0773(5) Uani 1 1 d . . . . .
N1 N 0.6349(3) 0.35353(15) 0.64072(11) 0.0621(5) Uani 1 1 d . . . . .
C1 C 0.6539(3) 0.51079(17) 0.54291(11) 0.0505(4) Uani 1 1 d . . . . .
C2 C 0.6845(3) 0.38770(18) 0.57032(13) 0.0552(5) Uani 1 1 d . . . . .
C3 C 0.5484(4) 0.4165(2) 0.70208(15) 0.0808(8) Uani 1 1 d . . . . .
H3A H 0.433866 0.419483 0.690752 0.097 Uiso 1 1 calc R U . . .
H3B H 0.589468 0.492734 0.706496 0.097 Uiso 1 1 calc R U . . .
C4 C 0.5803(4) 0.3516(3) 0.77533(17) 0.0955(10) Uani 1 1 d . . . . .
H4A H 0.666591 0.386767 0.805195 0.115 Uiso 1 1 calc R U . . .
H4B H 0.484542 0.350032 0.808248 0.115 Uiso 1 1 calc R U . . .
C5 C 0.6258(6) 0.2379(3) 0.7533(2) 0.1128(12) Uani 1 1 d . . . . .
H5A H 0.537359 0.186513 0.763495 0.135 Uiso 1 1 calc R U . . .
H5B H 0.718134 0.213708 0.784148 0.135 Uiso 1 1 calc R U . . .
C6 C 0.6664(4) 0.2374(2) 0.66778(18) 0.0803(8) Uani 1 1 d . . . . .
H6A H 0.778624 0.217553 0.659786 0.096 Uiso 1 1 calc R U . . .
H6B H 0.599351 0.184159 0.639321 0.096 Uiso 1 1 calc R U . . .
C11 C 0.4731(3) 0.53596(17) 0.53511(11) 0.0499(4) Uani 1 1 d . . . . .
C12 C 0.3681(3) 0.45359(19) 0.50781(14) 0.0617(5) Uani 1 1 d . . . . .
H12 H 0.406374 0.381659 0.496843 0.074 Uiso 1 1 calc R U . . .
C13 C 0.2067(3) 0.4784(2) 0.49691(15) 0.0703(6) Uani 1 1 d . . . . .
H13 H 0.136923 0.422705 0.478960 0.084 Uiso 1 1 calc R U . . .
C14 C 0.1481(3) 0.5844(2) 0.51227(14) 0.0696(6) Uani 1 1 d . . . . .
H14 H 0.039583 0.600509 0.504434 0.084 Uiso 1 1 calc R U . . .
C15 C 0.2514(3) 0.6666(2) 0.53937(13) 0.0651(6) Uani 1 1 d . . . . .
H15 H 0.212303 0.738392 0.549986 0.078 Uiso 1 1 calc R U . . .
C16 C 0.4132(3) 0.64287(17) 0.55090(12) 0.0560(5) Uani 1 1 d . . . . .
H16 H 0.482094 0.698811 0.569304 0.067 Uiso 1 1 calc R U . . .
C21 C 0.7343(3) 0.58963(18) 0.59779(12) 0.0542(5) Uani 1 1 d . . . . .
C22 C 0.7910(3) 0.65460(19) 0.64350(12) 0.0558(5) Uani 1 1 d . . . . .
C23 C 0.8483(3) 0.73629(18) 0.69978(13) 0.0554(5) Uani 1 1 d . . . . .
C24 C 0.8979(3) 0.8414(2) 0.67461(16) 0.0738(7) Uani 1 1 d . . . . .
H24 H 0.902015 0.857878 0.620804 0.089 Uiso 1 1 calc R U . . .
C25 C 0.9413(4) 0.9220(3) 0.7297(2) 0.0896(9) Uani 1 1 d . . . . .
H25 H 0.973059 0.993131 0.712770 0.108 Uiso 1 1 calc R U . . .
C26 C 0.9381(4) 0.8981(3) 0.80927(19) 0.0894(9) Uani 1 1 d . . . . .
H26 H 0.968577 0.952545 0.845897 0.107 Uiso 1 1 calc R U . . .
C27 C 0.8898(4) 0.7939(3) 0.83455(16) 0.0822(8) Uani 1 1 d . . . . .
H27 H 0.886970 0.777741 0.888422 0.099 Uiso 1 1 calc R U . . .
C28 C 0.8456(3) 0.7133(2) 0.78049(14) 0.0665(6) Uani 1 1 d . . . . .
H28 H 0.813569 0.642588 0.798055 0.080 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 H1 0.8200 . ?
O1 C1 1.423(2) . ?
O2 C2 1.229(3) . ?
N1 C2 1.322(3) . ?
N1 C3 1.466(3) . ?
N1 C6 1.476(3) . ?
C1 C2 1.555(3) . ?
C1 C11 1.535(3) . ?
C1 C21 1.477(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.481(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.451(5) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.482(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C11 C12 1.389(3) . ?
C11 C16 1.389(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.384(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.374(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.377(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.386(3) . ?
C16 H16 0.9300 . ?
C21 C22 1.188(3) . ?
C22 C23 1.439(3) . ?
C23 C24 1.381(3) . ?
C23 C28 1.390(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.384(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.373(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.369(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.373(4) . ?
C28 H28 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
C1 O1 H1 109.5 . . ?
C2 N1 C3 129.2(2) . . ?
C2 N1 C6 120.7(2) . . ?
C3 N1 C6 110.2(2) . . ?
O1 C1 C2 106.39(16) . . ?
O1 C1 C11 108.12(16) . . ?
O1 C1 C21 109.07(17) . . ?
C11 C1 C2 111.63(17) . . ?
C21 C1 C2 109.61(16) . . ?
C21 C1 C11 111.84(17) . . ?
O2 C2 N1 122.8(2) . . ?
O2 C2 C1 116.87(19) . . ?
N1 C2 C1 120.36(19) . . ?
N1 C3 H3A 111.0 . . ?
N1 C3 H3B 111.0 . . ?
N1 C3 C4 103.7(2) . . ?
H3A C3 H3B 109.0 . . ?
C4 C3 H3A 111.0 . . ?
C4 C3 H3B 111.0 . . ?
C3 C4 H4A 110.0 . . ?
C3 C4 H4B 110.0 . . ?
H4A C4 H4B 108.4 . . ?
C5 C4 C3 108.5(3) . . ?
C5 C4 H4A 110.0 . . ?
C5 C4 H4B 110.0 . . ?
C4 C5 H5A 110.1 . . ?
C4 C5 H5B 110.1 . . ?
C4 C5 C6 108.2(3) . . ?
H5A C5 H5B 108.4 . . ?
C6 C5 H5A 110.1 . . ?
C6 C5 H5B 110.1 . . ?
N1 C6 C5 104.9(2) . . ?
N1 C6 H6A 110.8 . . ?
N1 C6 H6B 110.8 . . ?
C5 C6 H6A 110.8 . . ?
C5 C6 H6B 110.8 . . ?
H6A C6 H6B 108.8 . . ?
C12 C11 C1 120.27(19) . . ?
C12 C11 C16 118.9(2) . . ?
C16 C11 C1 120.73(18) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.1(2) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 119.6 . . ?
C14 C13 C12 120.8(2) . . ?
C14 C13 H13 119.6 . . ?
C13 C14 H14 120.3 . . ?
C13 C14 C15 119.5(2) . . ?
C15 C14 H14 120.3 . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.4(2) . . ?
C16 C15 H15 119.8 . . ?
C11 C16 H16 119.8 . . ?
C15 C16 C11 120.4(2) . . ?
C15 C16 H16 119.8 . . ?
C22 C21 C1 176.4(2) . . ?
C21 C22 C23 176.0(2) . . ?
C24 C23 C22 120.3(2) . . ?
C24 C23 C28 118.9(2) . . ?
C28 C23 C22 120.7(2) . . ?
C23 C24 H24 120.1 . . ?
C23 C24 C25 119.7(3) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25 119.7 . . ?
C26 C25 C24 120.6(3) . . ?
C26 C25 H25 119.7 . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.9(3) . . ?
C27 C26 H26 120.1 . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 120.1(3) . . ?
C28 C27 H27 120.0 . . ?
C23 C28 H28 119.6 . . ?
C27 C28 C23 120.7(3) . . ?
C27 C28 H28 119.6 . . ?

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 C1 C2 O2 -1.8(3) . . . . ?
O1 C1 C2 N1 178.45(19) . . . . ?
O1 C1 C11 C12 80.4(2) . . . . ?
O1 C1 C11 C16 -96.0(2) . . . . ?
N1 C3 C4 C5 -21.2(4) . . . . ?
C1 C11 C12 C13 -176.6(2) . . . . ?
C1 C11 C16 C15 176.30(19) . . . . ?
C2 N1 C3 C4 -159.4(3) . . . . ?
C2 N1 C6 C5 168.3(3) . . . . ?
C2 C1 C11 C12 -36.3(3) . . . . ?
C2 C1 C11 C16 147.33(18) . . . . ?
C3 N1 C2 O2 -179.3(3) . . . . ?
C3 N1 C2 C1 0.3(4) . . . . ?
C3 N1 C6 C5 -11.0(4) . . . . ?
C3 C4 C5 C6 15.2(5) . . . . ?
C4 C5 C6 N1 -2.7(4) . . . . ?
C6 N1 C2 O2 1.5(4) . . . . ?
C6 N1 C2 C1 -178.8(2) . . . . ?
C6 N1 C3 C4 19.8(3) . . . . ?
C11 C1 C2 O2 115.9(2) . . . . ?
C11 C1 C2 N1 -63.8(2) . . . . ?
C11 C12 C13 C14 0.4(4) . . . . ?
C12 C11 C16 C15 -0.1(3) . . . . ?
C12 C13 C14 C15 -0.4(4) . . . . ?
C13 C14 C15 C16 0.2(3) . . . . ?
C14 C15 C16 C11 0.1(3) . . . . ?
C16 C11 C12 C13 -0.2(3) . . . . ?
C21 C1 C2 O2 -119.6(2) . . . . ?
C21 C1 C2 N1 60.7(3) . . . . ?
C21 C1 C11 C12 -159.52(19) . . . . ?
C21 C1 C11 C16 24.1(3) . . . . ?
C22 C23 C24 C25 175.2(3) . . . . ?
C22 C23 C28 C27 -175.5(2) . . . . ?
C23 C24 C25 C26 1.0(5) . . . . ?
C24 C23 C28 C27 0.7(4) . . . . ?
C24 C25 C26 C27 -0.7(5) . . . . ?
C25 C26 C27 C28 0.4(5) . . . . ?
C26 C27 C28 C23 -0.4(4) . . . . ?
C28 C23 C24 C25 -1.0(4) . . . . ?

_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 3.305
_oxdiff_exptl_absorpt_empirical_full_min 0.641
