# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_global

#------------------ AUDIT DETAILS -------------------------------------------#

_audit_creation_date             2026-03-25
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_update_record             ?

#------------------ AUTHOR DETAILS -------------------------------------------#

# Name and address of author for correspondence

_publ_contact_author_name        ' ,  '
_publ_contact_author_address     
;

;
_publ_contact_author_email       ' '
_publ_contact_author_fax         ' '
_publ_contact_author_phone       ' '


# Insert blank lines between references

_publ_section_references         
;
Blessing, R. H. (1995) Acta Cryst., A51, 33-38.

Blessing, R. H. (1987) Cryst. Rev. 1, 3-58.

Blessing, R. H. (1989) J. Appl. Cryst. 22, 396-397.

Bruker (2012) APEX2 (Version 2012.10-0), SAINT (version 8.27B), SADABS
(version 2012/1), BrukerAXS Inc, Madison, Wisconsin, USA.

ABSCOR: Higashi, T. (1995). ABSCOR. Rigaku Corporation, Tokyo, Japan.

CAD-4 Software: Enraf-Nonius (1989). CAD-4 Software (or CAD-4 EXPRESS).
Enraf-Nonius, Delft, The Netherlands.

Cambridge Structural Database: Allen, F. R. (2002). Acta Cryst. B58, 380-388.

CAMERON: Watkin, D. J., Prout, C. K. & Pearce, L. J. (1996). CAMERON.
Chemical Crystallography Laboratory, Oxford, England.

CrysAlis CCD, CrysAlis RED and associated programs: Oxford Diffraction (2006).
Program name(s). Oxford Diffraction Ltd, Abingdon, England.

CRYSTALS: Betteridge, P. W., Carruthers, J. R., Cooper, R. I., Prout, K. &
Watkin, D. J. (2003). J. Appl. Cryst. 36, 1487.

COLLECT: Nonius (1998). COLLECT. Nonius BV, Delft, The Netherlands.

DENZO/SCALEPACK:  Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology,
Vol. 276, Macromolecular Crystallography, Part A, edited by C. W. Carter Jr
& R. M. Sweet, pp. 307-326. New York: Academic Press.

DIAMOND: Brandenburg, K.(2006). DIAMOND. Crystal Impact GbR, Bonn, Germany.

DIF4 and REDU4: Stoe & Cie (1991). Program name(s). Stoe & Cie, Darmstadt,
Germany.

DIFABS: Walker, N. &  Stuart, D. (1983). Acta Cryst., A39, 158 - 166.

DIRAX: Duisenberg, A. J. M. (1992). J. Appl. Cryst. 25, 92-96.

DIRDIF-2008: Beurskens, P.T., Beurskens, G., de Gelder, R., Garciía-Granda,
S., Gould, R.O. & Smits, J.M.M. (2008) The DIRDIF-2008 program
system, Crystallography Laboratory, Radboud University  Nijmegen,
The Netherlands.

EDMA: Palatinus, L., Prathapa, S. J. & van Smaalen, S. (2012) J. Appl. Cryst.
45, 575-580.

enCIFer: Allen, F. H., Johnson, O., Shields, G. P., Smith, B. R. & Towler,
M. (2004). J. Appl. Cryst. 37, 335-338.

EVALCCD: Duisenberg, A. J. M., Kroon-Batenburg, L. M. J. & Schreurs,
A. M. M. (2003). J. Appl. Cryst. 36, 220-229.

JANA2000: Petricek, V. & Dusek, M. (2000). JANA2000. Institute of Physics,
Czech Academy of Sciences, Prague, Czech Republic.

MERCURY: Macrae, C. F., Bruno, I. J., Chisholm, J. A., Edgington,
P. R., McCabe, P., Pidcock, E., Rodriguez-Monge, L., Taylor, R.,
van de Streek, J. & Wood, P. A. (2008). J. Appl. Cryst. 41, 466-470.

MOGUL: Bruno, I. J., Cole, J. C., Kessler, M., Luo, J., Motherwell,
W. D. S., Purkis, L. H., Smith, B. R., Taylor, R., Cooper, R. I., Harris,
S. E. & Orpen, A. G. (2004). J. Chem. Inf. Comput. Sci. 44, 2133-2144.

ORTEPII: Johnson, C. K. (1976). ORTEPII. Report ORNL-5138. Oak Ridge
National Laboratory, Tennessee, USA.

ORTEPIII:  Burnett, M. N. & Johnson, C. K. (1996). ORTEPIII.
Report ORNL-6895. Oak Ridge National Laboratory, Tennessee, USA.

ORTEP-3: Farrugia, L. J. (2012). J. Appl. Cryst. 45, 849-854.

PARST: Nardelli, M. (1995). J. Appl. Cryst. 28, 659.

PLATON: Spek, A. L. (2009). Acta. Cryst. D65, 148-155.

PROCESS: Rigaku (1996). PROCESS. Rigaku Corporation, Tokyo, Japan.

PROCESS-AUTO: Rigaku (1998). PROCESS-AUTO. Rigaku Corporation, Tokyo, Japan.

PublCIF: Westrip, S. P. (2010). J. Appl. Cryst. 43, 920-925.

SCHAKAL: Keller, E. (1999) University of Freiburg, Germany.

SHELX: Sheldrick, G. M. (2015). Acta Cryst. C71, 3-8.

SHELXD: Schneider, T. R. & Sheldrick, G. M. (2002) Acta Cryst. D58, 1772-1779.

SHELXT: Sheldrick, G. M. (2015). Acta Cryst. A71, 3-8.

SIR92: Altomare, A., Cascarano, G., Giacovazzo, C., Guagliardi, A., Burla,
M. C., Polidori, G. & Camalli, M. (1994). J. Appl. Cryst. 27, 435.

SIR97: Altomare, A., Burla, M. C., Camalli, M., Cascarano, G. L.,
Giacovazzo, C., Guagliardi, A., Moliterni, A. G. G., Polidori, G. &
Spagna, R. (1999). J. Appl. Cryst. 32, 115-119.

SIR2002: Burla, M. C., Camalli, M., Carrozzini, B., Cascarano, G. L.,
Giacovazzo, C., Polidori, G. & Spagna, R. (2003). J. Appl. Cryst. 36, 1103.

SIR2004: Burla, M. C., Caliandro, R., Camalli, M., Carrozzini, B.,
Cascarano, G. L., De Caro, L., Giacovazzo, C., Polidori, G. & Spagna, R.
(2005). J. Appl. Cryst. 38, 381-388.

SIR2008 & IL MILIONE: Burla, M. C., Caliandro, R., Camalli, M., Carrozzini, B.,
Cascarano, G. L., De Caro, L., Giacovazzo, C., Polidori, G., Siliqi, D.,
& Spagna, R. (2007). J. Appl. Cryst. 40, 609-613.

SIR2011: Burla, M. C., Caliandro, R., Camalli, M., Carrozzini, B.,
Cascarano, G. L., Giacovazzo, C., Mallamo, M., Mazzone, A., Polidori, G.
& Spagna, R. (2012). J. Appl. Cryst. 45, 357-361.

SUPERFLIP: Palatinus, L. & Chapuis, G. (2007) J. Appl. Cryst. 40, 786-790.

TEXSAN: Molecular Structure Corporation & Rigaku (2000). TEXSAN. MSC,
The Woodlands, Texas, USA, and Rigaku Corporation, Tokyo, Japan.

WinGX: Farrugia, L. J. (2012). J. Appl. Cryst. 45, 849-854.

X-AREA, X-RED, X-RED32, X-SHAPE:  Stoe & Cie (2002). Program name(s).
Stoe & Cie GmbH, Darmstadt, Germany.

XCAD4: Harms, K. & Wocadlo, S. (1995). XCAD4. University of Marburg, Germany.

XSCANS: Siemens (1994). XSCANS. Siemens Analytical X-ray Instruments Inc.,
Madison, Wisconsin, USA.

;

#------------------  SECTION 2. COMPOUND(S) DETAILS -------------------------#

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 2543073'
loop_
_audit_author_name
_audit_author_address
'Morgane Sanselme'
;University of Rouen
France
;
_audit_update_record             
;
2026-04-01 deposited with the CCDC.	2026-05-13 downloaded from the CCDC.
;

_audit_creation_date             2026-03-25T13:52:30-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_publ_requested_category         FO

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C20 H18 N2 O3'
_chemical_formula_sum            'C20 H18 N2 O3'
_chemical_formula_weight         334.36

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.3925(4)
_cell_length_b                   9.7277(4)
_cell_length_c                   20.5835(9)
_cell_angle_alpha                90
_cell_angle_beta                 93.649(2)
_cell_angle_gamma                90
_cell_volume                     1677.02(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    9897
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      30.94
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_size_max          0
_exptl_crystal_size_mid          0
_exptl_crystal_size_min          0
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             704

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.09
_exptl_absorpt_correction_type   none

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'sealed x-ray tube'
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'APEX-II CCD'
_diffrn_orient_matrix_ub_11      -0.01364
_diffrn_orient_matrix_ub_12      0.101618
_diffrn_orient_matrix_ub_13      -0.005166
_diffrn_orient_matrix_ub_21      -0.096929
_diffrn_orient_matrix_ub_22      -0.003642
_diffrn_orient_matrix_ub_23      0.025799
_diffrn_orient_matrix_ub_31      0.068367
_diffrn_orient_matrix_ub_32      0.01511
_diffrn_orient_matrix_ub_33      0.040958
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'φ or ω oscillation scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.067
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_number            6109
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.567
_diffrn_reflns_theta_max         32.649
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_reflns_Friedel_coverage         0
_reflns_number_total             6109
_reflns_number_gt                4734
_reflns_threshold_expression     'I > 2σ(I)'
_diffrn_reflns_reduction_process 
;
        Scaled and merged with Sortav
        R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
        R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 software'
_computing_cell_refinement       'SAINT V8.40B integration software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   dual
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0892P)²+0.2519P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6109
_refine_ls_number_parameters     228
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0573
_refine_ls_wR_factor_ref         0.1759
_refine_ls_wR_factor_gt          0.1657
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.317
_refine_diff_density_min         -0.179
_refine_diff_density_rms         0.042

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C1 C 0.40192(14) 0.37127(12) 0.58107(6) 0.0408(2) Uani 1 1 d . . . . .
C2 C 0.30301(13) 0.58834(12) 0.52868(5) 0.0379(2) Uani 1 1 d . . . . .
C3 C 0.41546(13) 0.65872(11) 0.57123(5) 0.0363(2) Uani 1 1 d . . . . .
C4 C 0.51205(12) 0.58633(11) 0.61311(5) 0.0347(2) Uani 1 1 d . . . . .
C5 C 0.6287(2) 0.37550(14) 0.66311(8) 0.0581(4) Uani 1 1 d . . . . .
H5A H 0.698279 0.322111 0.637756 0.087 Uiso 1 1 calc R U . . .
H5B H 0.574011 0.31578 0.691407 0.087 Uiso 1 1 calc R U . . .
H5C H 0.690507 0.441334 0.6887 0.087 Uiso 1 1 calc R U . . .
C6 C 0.17971(17) 0.36479(15) 0.49952(8) 0.0553(3) Uani 1 1 d . . . . .
H6A H 0.211115 0.269959 0.498557 0.083 Uiso 1 1 calc R U . . .
H6B H 0.170499 0.400399 0.455942 0.083 Uiso 1 1 calc R U . . .
H6C H 0.078609 0.372389 0.518575 0.083 Uiso 1 1 calc R U . . .
C7 C 0.46257(15) 0.80671(11) 0.57503(6) 0.0414(2) Uani 1 1 d . . . . .
H7A H 0.37133 0.865437 0.581158 0.05 Uiso 1 1 calc R U . . .
H7B H 0.51376 0.835605 0.536354 0.05 Uiso 1 1 calc R U . . .
C8 C 0.58264(13) 0.80721(10) 0.63646(6) 0.0371(2) Uani 1 1 d . . . . .
C9 C 0.74159(13) 0.87650(11) 0.62614(5) 0.0377(2) Uani 1 1 d . . . . .
C10 C 0.88185(16) 0.82485(14) 0.65578(7) 0.0483(3) Uani 1 1 d . . . . .
H10 H 0.879065 0.746654 0.681678 0.058 Uiso 1 1 calc R U . . .
C11 C 1.02642(17) 0.88916(17) 0.64703(9) 0.0609(4) Uani 1 1 d . . . . .
H11 H 1.119886 0.8539 0.667273 0.073 Uiso 1 1 calc R U . . .
C12 C 1.03285(18) 1.00478(16) 0.60864(9) 0.0607(4) Uani 1 1 d . . . . .
H12 H 1.130215 1.047021 0.602612 0.073 Uiso 1 1 calc R U . . .
C13 C 0.89370(18) 1.05739(16) 0.57921(8) 0.0592(4) Uani 1 1 d . . . . .
H13 H 0.897141 1.135635 0.553375 0.071 Uiso 1 1 calc R U . . .
C14 C 0.74839(17) 0.99382(13) 0.58805(7) 0.0506(3) Uani 1 1 d . . . . .
H14 H 0.654952 1.03019 0.568296 0.061 Uiso 1 1 calc R U . . .
C15 C 0.50804(13) 0.86546(11) 0.69631(6) 0.0388(2) Uani 1 1 d . . . . .
C16 C 0.49671(19) 0.79145(15) 0.75324(7) 0.0552(3) Uani 1 1 d . . . . .
H16 H 0.533394 0.7013 0.755991 0.066 Uiso 1 1 calc R U . . .
C17 C 0.4303(2) 0.8524(2) 0.80632(8) 0.0717(5) Uani 1 1 d . . . . .
H17 H 0.422905 0.802208 0.844471 0.086 Uiso 1 1 calc R U . . .
C18 C 0.3755(2) 0.98497(19) 0.80339(9) 0.0661(4) Uani 1 1 d . . . . .
H18 H 0.332212 1.024721 0.839384 0.079 Uiso 1 1 calc R U . . .
C19 C 0.38506(18) 1.05891(16) 0.74684(8) 0.0576(3) Uani 1 1 d . . . . .
H19 H 0.347291 1.148757 0.74438 0.069 Uiso 1 1 calc R U . . .
C20 C 0.45079(17) 0.99973(13) 0.69360(7) 0.0488(3) Uani 1 1 d . . . . .
H20 H 0.456801 1.05034 0.655505 0.059 Uiso 1 1 calc R U . . .
N1 N 0.30067(11) 0.44396(11) 0.53858(5) 0.0403(2) Uani 1 1 d . . . . .
N2 N 0.51189(12) 0.44760(10) 0.61960(5) 0.0391(2) Uani 1 1 d . . . . .
O1 O 0.39702(14) 0.24641(10) 0.58582(6) 0.0596(3) Uani 1 1 d . . . . .
O2 O 0.21358(12) 0.64030(11) 0.48637(5) 0.0544(3) Uani 1 1 d . . . . .
O3 O 0.61856(10) 0.65943(8) 0.64974(4) 0.0417(2) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C1 O1 1.2194(14) . ?
C1 N1 1.3756(16) . ?
C1 N2 1.3925(15) . ?
C2 O2 1.2223(14) . ?
C2 N1 1.4195(15) . ?
C2 C3 1.4219(15) . ?
C3 C4 1.3442(14) . ?
C3 C7 1.4936(15) . ?
C4 O3 1.3369(13) . ?
C4 N2 1.3562(14) . ?
C5 N2 1.4641(16) . ?
C6 N1 1.4718(16) . ?
C7 C8 1.5659(16) . ?
C8 O3 1.4905(12) . ?
C8 C9 1.5216(16) . ?
C8 C15 1.5260(16) . ?
C9 C10 1.3852(17) . ?
C9 C14 1.3878(16) . ?
C10 C11 1.387(2) . ?
C11 C12 1.378(2) . ?
C12 C13 1.379(2) . ?
C13 C14 1.390(2) . ?
C15 C16 1.3838(18) . ?
C15 C20 1.3916(16) . ?
C16 C17 1.390(2) . ?
C17 C18 1.369(3) . ?
C18 C19 1.375(2) . ?
C19 C20 1.383(2) . ?

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
O1 C1 N1 122.71(11) . . ?
O1 C1 N2 120.66(11) . . ?
N1 C1 N2 116.63(10) . . ?
O2 C2 N1 119.87(10) . . ?
O2 C2 C3 126.38(11) . . ?
N1 C2 C3 113.74(9) . . ?
C4 C3 C2 119.49(10) . . ?
C4 C3 C7 108.94(9) . . ?
C2 C3 C7 131.26(10) . . ?
O3 C4 C3 115.93(9) . . ?
O3 C4 N2 118.59(9) . . ?
C3 C4 N2 125.46(10) . . ?
C3 C7 C8 101.52(8) . . ?
O3 C8 C9 106.50(9) . . ?
O3 C8 C15 107.38(9) . . ?
C9 C8 C15 110.89(9) . . ?
O3 C8 C7 104.91(8) . . ?
C9 C8 C7 114.43(9) . . ?
C15 C8 C7 112.15(9) . . ?
C10 C9 C14 118.86(11) . . ?
C10 C9 C8 120.39(10) . . ?
C14 C9 C8 120.74(11) . . ?
C9 C10 C11 120.34(12) . . ?
C12 C11 C10 120.61(14) . . ?
C11 C12 C13 119.46(13) . . ?
C12 C13 C14 120.19(13) . . ?
C9 C14 C13 120.52(13) . . ?
C16 C15 C20 118.68(12) . . ?
C16 C15 C8 122.98(11) . . ?
C20 C15 C8 118.33(11) . . ?
C15 C16 C17 119.76(14) . . ?
C18 C17 C16 121.14(15) . . ?
C17 C18 C19 119.51(15) . . ?
C18 C19 C20 120.04(14) . . ?
C19 C20 C15 120.87(13) . . ?
C1 N1 C2 125.89(9) . . ?
C1 N1 C6 117.06(11) . . ?
C2 N1 C6 117.04(10) . . ?
C4 N2 C1 118.64(9) . . ?
C4 N2 C5 122.15(10) . . ?
C1 N2 C5 119.13(10) . . ?
C4 O3 C8 106.82(8) . . ?

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
O2 C2 C3 C4 -176.37(12) . . . . ?
N1 C2 C3 C4 3.37(15) . . . . ?
O2 C2 C3 C7 -3.5(2) . . . . ?
N1 C2 C3 C7 176.21(11) . . . . ?
C2 C3 C4 O3 177.55(10) . . . . ?
C7 C3 C4 O3 3.23(14) . . . . ?
C2 C3 C4 N2 -0.79(17) . . . . ?
C7 C3 C4 N2 -175.11(11) . . . . ?
C4 C3 C7 C8 -10.32(12) . . . . ?
C2 C3 C7 C8 176.26(12) . . . . ?
C3 C7 C8 O3 13.25(12) . . . . ?
C3 C7 C8 C9 129.59(10) . . . . ?
C3 C7 C8 C15 -102.99(10) . . . . ?
O3 C8 C9 C10 -27.97(14) . . . . ?
C15 C8 C9 C10 88.55(13) . . . . ?
C7 C8 C9 C10 -143.39(11) . . . . ?
O3 C8 C9 C14 153.34(11) . . . . ?
C15 C8 C9 C14 -90.15(14) . . . . ?
C7 C8 C9 C14 37.91(15) . . . . ?
C14 C9 C10 C11 -0.4(2) . . . . ?
C8 C9 C10 C11 -179.14(13) . . . . ?
C9 C10 C11 C12 -0.2(3) . . . . ?
C10 C11 C12 C13 0.6(3) . . . . ?
C11 C12 C13 C14 -0.3(3) . . . . ?
C10 C9 C14 C13 0.8(2) . . . . ?
C8 C9 C14 C13 179.47(13) . . . . ?
C12 C13 C14 C9 -0.4(3) . . . . ?
O3 C8 C15 C16 6.38(15) . . . . ?
C9 C8 C15 C16 -109.59(13) . . . . ?
C7 C8 C15 C16 121.13(13) . . . . ?
O3 C8 C15 C20 -174.46(10) . . . . ?
C9 C8 C15 C20 69.57(14) . . . . ?
C7 C8 C15 C20 -59.72(14) . . . . ?
C20 C15 C16 C17 -0.5(2) . . . . ?
C8 C15 C16 C17 178.61(14) . . . . ?
C15 C16 C17 C18 0.0(3) . . . . ?
C16 C17 C18 C19 0.6(3) . . . . ?
C17 C18 C19 C20 -0.5(3) . . . . ?
C18 C19 C20 C15 0.0(2) . . . . ?
C16 C15 C20 C19 0.6(2) . . . . ?
C8 C15 C20 C19 -178.62(12) . . . . ?
O1 C1 N1 C2 -177.58(12) . . . . ?
N2 C1 N1 C2 2.86(17) . . . . ?
O1 C1 N1 C6 1.96(18) . . . . ?
N2 C1 N1 C6 -177.60(11) . . . . ?
O2 C2 N1 C1 175.17(11) . . . . ?
C3 C2 N1 C1 -4.58(16) . . . . ?
O2 C2 N1 C6 -4.37(17) . . . . ?
C3 C2 N1 C6 175.88(10) . . . . ?
O3 C4 N2 C1 -179.45(10) . . . . ?
C3 C4 N2 C1 -1.15(17) . . . . ?
O3 C4 N2 C5 -2.79(17) . . . . ?
C3 C4 N2 C5 175.51(12) . . . . ?
O1 C1 N2 C4 -179.39(12) . . . . ?
N1 C1 N2 C4 0.18(15) . . . . ?
O1 C1 N2 C5 3.85(18) . . . . ?
N1 C1 N2 C5 -176.59(11) . . . . ?
C3 C4 O3 C8 6.06(13) . . . . ?
N2 C4 O3 C8 -175.48(10) . . . . ?
C9 C8 O3 C4 -133.81(9) . . . . ?
C15 C8 O3 C4 107.35(10) . . . . ?
C7 C8 O3 C4 -12.13(12) . . . . ?



# END of CIF
_ccdc_publ_extra_info            
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Reason for no structure factor data deposited: 
All essential information can be find in the Word file, attached with the CIF file
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