# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_2015RE001ROB01
_database_code_depnum_ccdc_archive 'CCDC 2180680'
loop_
_audit_author_name
_audit_author_address
'Antonio L Llamas-Saiz'
;University of Santiago de Compostela
Spain
;
_audit_update_record             
;
2022-06-21 deposited with the CCDC.	2022-10-26 downloaded from the CCDC.
;

_audit_creation_date             2015-02-23T13:08:26-00:00
_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

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

_chemical_name_systematic        45.10F2
_chemical_formula_moiety         'C18 H21 N O5'
_chemical_formula_sum            'C18 H21 N O5'
_chemical_formula_weight         331.36
_chemical_absolute_configuration unk

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

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'
_space_group_IT_number           4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   5.8300(5)
_cell_length_b                   16.7011(12)
_cell_length_c                   8.4430(6)
_cell_angle_alpha                90
_cell_angle_beta                 90.811(5)
_cell_angle_gamma                90
_cell_volume                     821.99(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2823
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      24.38
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       Prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.04
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             352

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

_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.828
_exptl_absorpt_correction_T_max  0.959
_shelx_estimated_absorpt_T_min   0.96
_shelx_estimated_absorpt_T_max   0.996

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

_diffrn_source                   'sealed x-ray tube'
_diffrn_ambient_temperature      100(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      0.071634
_diffrn_orient_matrix_ub_12      0.030459
_diffrn_orient_matrix_ub_13      -0.088473
_diffrn_orient_matrix_ub_21      -0.017942
_diffrn_orient_matrix_ub_22      0.050895
_diffrn_orient_matrix_ub_23      0.060974
_diffrn_orient_matrix_ub_31      0.154834
_diffrn_orient_matrix_ub_32      -0.008194
_diffrn_orient_matrix_ub_33      0.049856
_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  0.0519
_diffrn_reflns_av_unetI/netI     0.0782
_diffrn_reflns_number            11801
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.413
_diffrn_reflns_theta_max         27.191
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.978
_reflns_Friedel_fraction_full    0.982
_reflns_Friedel_fraction_max     0.963
_reflns_Friedel_coverage         0.906
_reflns_number_total             3577
_reflns_number_gt                2628
_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 V8.34A integration software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

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

_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0363P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3577
_refine_ls_number_parameters     219
_refine_ls_number_restraints     1
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0433
_refine_ls_wR_factor_ref         0.0801
_refine_ls_wR_factor_gt          0.0736
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_restrained_S_all      0.951
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 982 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   1.0(6)
_refine_diff_density_max         0.203
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.047

#----------------------------------------------------------------------------#
#                   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
O1 O 0.3095(3) 0.23069(12) 0.5996(2) 0.0181(5) Uani 1 1 d . . . . .
C2 C 0.5359(5) 0.21887(17) 0.6679(3) 0.0157(7) Uani 1 1 d . . . . .
H2 H 0.575 0.2643 0.7406 0.019 Uiso 1 1 calc R U . . .
C3 C 0.6970(5) 0.21908(16) 0.5261(3) 0.0150(7) Uani 1 1 d . . . . .
H3 H 0.8605 0.2331 0.5507 0.018 Uiso 1 1 calc R U . . .
C4 C 0.6588(5) 0.13933(19) 0.4314(3) 0.0142(7) Uani 1 1 d . . . . .
C5 C 0.4053(5) 0.14756(17) 0.3752(3) 0.0155(7) Uani 1 1 d . . . . .
H5A H 0.3914 0.1426 0.2587 0.019 Uiso 1 1 calc R U . . .
H5B H 0.3074 0.1066 0.4254 0.019 Uiso 1 1 calc R U . . .
C6 C 0.3406(5) 0.23176(18) 0.4299(3) 0.0169(7) Uani 1 1 d . . . . .
H6 H 0.2103 0.2563 0.3689 0.02 Uiso 1 1 calc R U . . .
C7 C 0.5659(5) 0.27924(18) 0.4221(3) 0.0149(7) Uani 1 1 d . . . . .
H7 H 0.5525 0.3325 0.4753 0.018 Uiso 1 1 calc R U . . .
O8 O 0.5478(3) 0.14683(12) 0.7503(2) 0.0185(5) Uani 1 1 d . . . . .
C9 C 0.4191(6) 0.14756(19) 0.8931(4) 0.0246(8) Uani 1 1 d . . . . .
H9A H 0.4798 0.1891 0.9642 0.037 Uiso 1 1 calc R U . . .
H9B H 0.4316 0.0952 0.945 0.037 Uiso 1 1 calc R U . . .
H9C H 0.2577 0.1589 0.868 0.037 Uiso 1 1 calc R U . . .
C10 C 0.7139(6) 0.06279(18) 0.5250(3) 0.0163(7) Uani 1 1 d . . . . .
O11 O 0.5874(4) 0.00551(12) 0.5337(2) 0.0206(5) Uani 1 1 d . . . . .
O12 O 0.9259(4) 0.06698(12) 0.5851(2) 0.0177(5) Uani 1 1 d . . . . .
C13 C 1.0037(6) 0.0007(2) 0.6847(3) 0.0229(8) Uani 1 1 d . . . . .
H13A H 1.1734 0.0009 0.6918 0.027 Uiso 1 1 calc R U . . .
H13B H 0.9547 -0.0507 0.6365 0.027 Uiso 1 1 calc R U . . .
C14 C 0.9062(6) 0.00775(19) 0.8482(3) 0.0221(8) Uani 1 1 d . . . . .
H14A H 0.9505 0.0594 0.8945 0.033 Uiso 1 1 calc R U . . .
H14B H 0.966 -0.0357 0.915 0.033 Uiso 1 1 calc R U . . .
H14C H 0.7386 0.0042 0.8417 0.033 Uiso 1 1 calc R U . . .
C15 C 0.8149(5) 0.13468(17) 0.2951(3) 0.0142(7) Uani 1 1 d . . . . .
N16 N 0.9332(5) 0.12643(15) 0.1893(3) 0.0217(6) Uani 1 1 d . . . . .
O17 O 0.6641(4) 0.28624(11) 0.2710(2) 0.0166(5) Uani 1 1 d . . . . .
C18 C 0.5429(6) 0.34057(18) 0.1708(4) 0.0187(7) Uani 1 1 d . . . . .
H18A H 0.5174 0.3916 0.2277 0.022 Uiso 1 1 calc R U . . .
H18B H 0.3914 0.3178 0.1415 0.022 Uiso 1 1 calc R U . . .
C19 C 0.6792(5) 0.35601(16) 0.0233(3) 0.0148(7) Uani 1 1 d . . . . .
C20 C 0.8800(5) 0.31422(17) -0.0065(3) 0.0167(7) Uani 1 1 d . . . . .
H20 H 0.9312 0.2737 0.0647 0.02 Uiso 1 1 calc R U . . .
C21 C 1.0061(6) 0.33182(19) -0.1409(4) 0.0191(7) Uani 1 1 d . . . . .
H21 H 1.1451 0.3039 -0.1598 0.023 Uiso 1 1 calc R U . . .
C22 C 0.9314(6) 0.38919(19) -0.2468(4) 0.0217(8) Uani 1 1 d . . . . .
H22 H 1.0182 0.4007 -0.3384 0.026 Uiso 1 1 calc R U . . .
C23 C 0.7285(6) 0.43017(18) -0.2191(4) 0.0221(8) Uani 1 1 d . . . . .
H23 H 0.6758 0.4696 -0.292 0.027 Uiso 1 1 calc R U . . .
C24 C 0.6033(6) 0.41339(17) -0.0850(3) 0.0193(7) Uani 1 1 d . . . . .
H24 H 0.4642 0.4413 -0.0667 0.023 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   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
O1 C2 1.446(3) . ?
O1 C6 1.447(3) . ?
C2 O8 1.391(3) . ?
C2 C3 1.532(4) . ?
C2 H2 1 . ?
C3 C7 1.532(4) . ?
C3 C4 1.568(4) . ?
C3 H3 1 . ?
C4 C15 1.479(4) . ?
C4 C10 1.535(4) . ?
C4 C5 1.552(4) . ?
C5 C6 1.529(4) . ?
C5 H5A 0.99 . ?
C5 H5B 0.99 . ?
C6 C7 1.537(4) . ?
C6 H6 1 . ?
C7 O17 1.411(3) . ?
C7 H7 1 . ?
O8 C9 1.430(3) . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 O11 1.211(4) . ?
C10 O12 1.331(4) . ?
O12 C13 1.459(4) . ?
C13 C14 1.505(4) . ?
C13 H13A 0.99 . ?
C13 H13B 0.99 . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 N16 1.145(3) . ?
O17 C18 1.422(3) . ?
C18 C19 1.509(4) . ?
C18 H18A 0.99 . ?
C18 H18B 0.99 . ?
C19 C20 1.389(4) . ?
C19 C24 1.392(4) . ?
C20 C21 1.392(4) . ?
C20 H20 0.95 . ?
C21 C22 1.377(4) . ?
C21 H21 0.95 . ?
C22 C23 1.389(5) . ?
C22 H22 0.95 . ?
C23 C24 1.384(4) . ?
C23 H23 0.95 . ?
C24 H24 0.95 . ?

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
C2 O1 C6 105.7(2) . . ?
O8 C2 O1 110.9(2) . . ?
O8 C2 C3 111.4(2) . . ?
O1 C2 C3 104.7(2) . . ?
O8 C2 H2 109.9 . . ?
O1 C2 H2 109.9 . . ?
C3 C2 H2 109.9 . . ?
C7 C3 C2 98.2(2) . . ?
C7 C3 C4 101.4(2) . . ?
C2 C3 C4 108.2(2) . . ?
C7 C3 H3 115.6 . . ?
C2 C3 H3 115.6 . . ?
C4 C3 H3 115.6 . . ?
C15 C4 C10 103.3(2) . . ?
C15 C4 C5 111.2(2) . . ?
C10 C4 C5 115.0(2) . . ?
C15 C4 C3 110.9(2) . . ?
C10 C4 C3 114.7(2) . . ?
C5 C4 C3 102.0(2) . . ?
C6 C5 C4 103.1(2) . . ?
C6 C5 H5A 111.1 . . ?
C4 C5 H5A 111.1 . . ?
C6 C5 H5B 111.1 . . ?
C4 C5 H5B 111.1 . . ?
H5A C5 H5B 109.1 . . ?
O1 C6 C5 108.8(2) . . ?
O1 C6 C7 99.7(2) . . ?
C5 C6 C7 104.3(2) . . ?
O1 C6 H6 114.2 . . ?
C5 C6 H6 114.2 . . ?
C7 C6 H6 114.2 . . ?
O17 C7 C3 111.6(2) . . ?
O17 C7 C6 116.1(2) . . ?
C3 C7 C6 93.3(2) . . ?
O17 C7 H7 111.6 . . ?
C3 C7 H7 111.6 . . ?
C6 C7 H7 111.6 . . ?
C2 O8 C9 113.0(2) . . ?
O8 C9 H9A 109.5 . . ?
O8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
O8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O11 C10 O12 125.6(3) . . ?
O11 C10 C4 124.5(3) . . ?
O12 C10 C4 109.8(3) . . ?
C10 O12 C13 117.3(2) . . ?
O12 C13 C14 110.5(3) . . ?
O12 C13 H13A 109.5 . . ?
C14 C13 H13A 109.5 . . ?
O12 C13 H13B 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 108.1 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N16 C15 C4 176.0(3) . . ?
C7 O17 C18 112.7(2) . . ?
O17 C18 C19 109.7(2) . . ?
O17 C18 H18A 109.7 . . ?
C19 C18 H18A 109.7 . . ?
O17 C18 H18B 109.7 . . ?
C19 C18 H18B 109.7 . . ?
H18A C18 H18B 108.2 . . ?
C20 C19 C24 119.2(3) . . ?
C20 C19 C18 121.2(3) . . ?
C24 C19 C18 119.6(3) . . ?
C19 C20 C21 119.8(3) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C22 C21 C20 120.7(3) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C21 C22 C23 119.7(3) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C24 C23 C22 119.9(3) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 C19 120.7(3) . . ?
C23 C24 H24 119.7 . . ?
C19 C24 H24 119.7 . . ?

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
C6 O1 C2 O8 -116.6(2) . . . . ?
C6 O1 C2 C3 3.7(3) . . . . ?
O8 C2 C3 C7 153.3(2) . . . . ?
O1 C2 C3 C7 33.3(3) . . . . ?
O8 C2 C3 C4 48.3(3) . . . . ?
O1 C2 C3 C4 -71.6(3) . . . . ?
C7 C3 C4 C15 79.0(3) . . . . ?
C2 C3 C4 C15 -178.3(2) . . . . ?
C7 C3 C4 C10 -164.5(3) . . . . ?
C2 C3 C4 C10 -61.8(3) . . . . ?
C7 C3 C4 C5 -39.5(3) . . . . ?
C2 C3 C4 C5 63.2(3) . . . . ?
C15 C4 C5 C6 -113.2(3) . . . . ?
C10 C4 C5 C6 129.8(3) . . . . ?
C3 C4 C5 C6 5.1(3) . . . . ?
C2 O1 C6 C5 69.5(3) . . . . ?
C2 O1 C6 C7 -39.4(3) . . . . ?
C4 C5 C6 O1 -74.6(3) . . . . ?
C4 C5 C6 C7 31.0(3) . . . . ?
C2 C3 C7 O17 -174.0(2) . . . . ?
C4 C3 C7 O17 -63.5(3) . . . . ?
C2 C3 C7 C6 -54.3(2) . . . . ?
C4 C3 C7 C6 56.3(2) . . . . ?
O1 C6 C7 O17 174.3(2) . . . . ?
C5 C6 C7 O17 61.9(3) . . . . ?
O1 C6 C7 C3 58.3(2) . . . . ?
C5 C6 C7 C3 -54.1(2) . . . . ?
O1 C2 O8 C9 -70.2(3) . . . . ?
C3 C2 O8 C9 173.5(2) . . . . ?
C15 C4 C10 O11 -108.7(3) . . . . ?
C5 C4 C10 O11 12.6(4) . . . . ?
C3 C4 C10 O11 130.5(3) . . . . ?
C15 C4 C10 O12 67.0(3) . . . . ?
C5 C4 C10 O12 -171.7(2) . . . . ?
C3 C4 C10 O12 -53.8(3) . . . . ?
O11 C10 O12 C13 -7.3(4) . . . . ?
C4 C10 O12 C13 177.1(2) . . . . ?
C10 O12 C13 C14 -78.3(3) . . . . ?
C3 C7 O17 C18 178.8(2) . . . . ?
C6 C7 O17 C18 73.7(3) . . . . ?
C7 O17 C18 C19 170.2(2) . . . . ?
O17 C18 C19 C20 5.8(4) . . . . ?
O17 C18 C19 C24 -173.9(3) . . . . ?
C24 C19 C20 C21 2.0(4) . . . . ?
C18 C19 C20 C21 -177.8(3) . . . . ?
C19 C20 C21 C22 -1.4(4) . . . . ?
C20 C21 C22 C23 0.2(5) . . . . ?
C21 C22 C23 C24 0.3(5) . . . . ?
C22 C23 C24 C19 0.3(4) . . . . ?
C20 C19 C24 C23 -1.5(4) . . . . ?
C18 C19 C24 C23 178.3(3) . . . . ?


# END of CIF
_chemical_name_common            45.10F2
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2, AcOEt'
