# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_RGYCY999
_database_code_depnum_ccdc_archive 'CCDC 2149748'
loop_
_audit_author_name
_audit_author_address
'Thierry Roisnel'
;CNRS University of Rennes
France
;
_audit_update_record             
;
2022-02-02 deposited with the CCDC.	2022-11-03 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 03 novembre 2020                                         #
#------------------------------------------------------------------------------#


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


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C22 H18 N2 O3'
_chemical_formula_sum            'C22 H18 N2 O3'
_chemical_formula_weight         358.38
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                    SPACE GROUP AND UNIT CELL INFORMATION                     #
#------------------------------------------------------------------------------#


_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
loop_
_space_group_symop_operation_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                   10.0892(6)
_cell_length_b                   10.3198(7)
_cell_length_c                   17.8299(11)
_cell_angle_alpha                90
_cell_angle_beta                 100.596(2)
_cell_angle_gamma                90
_cell_volume                     1824.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9923
_cell_measurement_theta_min      2.2902
_cell_measurement_theta_max      27.4951
_cell_measurement_wavelength     0.710730


#------------------------------------------------------------------------------#
#                              ORIENTATION MATRIX                              #
#------------------------------------------------------------------------------#

_diffrn_orient_matrix_UB_11      -0.0188940
_diffrn_orient_matrix_UB_21      -0.0796916
_diffrn_orient_matrix_UB_31      0.0588228
_diffrn_orient_matrix_UB_12      -0.0786542
_diffrn_orient_matrix_UB_22      0.0444808
_diffrn_orient_matrix_UB_32      0.0349976
_diffrn_orient_matrix_UB_13      -0.0329932
_diffrn_orient_matrix_UB_23      -0.0310534
_diffrn_orient_matrix_UB_33      -0.0346816


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

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.160
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             752
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.878
_exptl_absorpt_correction_T_max  0.986

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

# Software                   : BIS V6.2.1/2016-03-01                           #
# Number of scans            :        2                                        #
# Total number of frames     :      580                                        #
# Total length of scans  [*] :   380.00 (deg.)                                 #
# Rotation speed             :    28.83 sec./deg.                              #
# Total exposition time      :      2 h  25.3 min.                             #
#                                                                              #
# Measurement mode           : shutterless mode                                #
#                                                                              #
#    Scan  Time(s)  Width  DX (mm)  Frames  Theta  Omega    Phi    Chi   T(K)  #
#..............................................................................#
#                                                                              #
#  1 Phi      20.0   0.50     34.0     400   0.27 270.94 324.00  23.00 251.89  #
#  2 Phi       4.0   1.00     34.0     180   0.00   0.00   0.00  54.74 251.89  #
#                                                                              #
#..............................................................................#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_source_current           1.00
_diffrn_source_voltage           50.00
_diffrn_source_power             50.0
_diffrn_reflns_av_uneti/neti     0.0370
_diffrn_reflns_av_r_equivalents  0.0370
_diffrn_reflns_number            13746
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.166
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.989
_reflns_number_total             4147
_reflns_number_gt                3259
_reflns_threshold_expression     >2sigma(I)

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal class for the
calculation of statistics and refinement.

;

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

_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT 2018_2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material  
'CRYSCALC (T. Roisnel, local program, ver. 2020)'

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

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0601P)²+0.7192P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2018_3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.035(4)
_refine_ls_number_reflns         4147
_refine_ls_number_parameters     249
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0529
_refine_ls_wR_factor_ref         0.1460
_refine_ls_wR_factor_gt          0.1340
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         0.267
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.062

#------------------------------------------------------------------------------#
#               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 0.0000 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'

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 0.44717(11) 0.58441(13) 0.62915(8) 0.0492(3) Uani 1 1 d . . . . .
C2 C 0.32916(15) 0.62043(15) 0.61795(9) 0.0356(3) Uani 1 1 d . . . . .
C3 C 0.27266(16) 0.73561(15) 0.65019(9) 0.0375(4) Uani 1 1 d . . . . .
C4 C 0.33871(19) 0.83082(17) 0.69799(10) 0.0475(4) Uani 1 1 d . . . . .
H4 H 0.431768 0.828880 0.714006 0.057 Uiso 1 1 calc R U . . .
C5 C 0.2614(2) 0.92867(19) 0.72100(11) 0.0542(5) Uani 1 1 d . . . . .
H5 H 0.302833 0.993792 0.753053 0.065 Uiso 1 1 calc R U . . .
C6 C 0.1229(2) 0.9305(2) 0.69673(12) 0.0585(5) Uani 1 1 d . . . . .
H6 H 0.072726 0.996782 0.713161 0.070 Uiso 1 1 calc R U . . .
C7 C 0.0575(2) 0.8360(2) 0.64861(12) 0.0550(5) Uani 1 1 d . . . . .
H7 H -0.035372 0.838658 0.632026 0.066 Uiso 1 1 calc R U . . .
C8 C 0.13459(17) 0.73712(17) 0.62579(10) 0.0411(4) Uani 1 1 d . . . . .
C9 C 0.09356(16) 0.62213(18) 0.57550(11) 0.0455(4) Uani 1 1 d . . . . .
H9A H 0.033345 0.565679 0.596993 0.055 Uiso 1 1 calc R U . . .
H9B H 0.050034 0.648582 0.524722 0.055 Uiso 1 1 calc R U . . .
N10 N 0.22339(13) 0.55868(13) 0.57426(8) 0.0377(3) Uani 1 1 d . . . . .
C11 C 0.23552(15) 0.43390(15) 0.54149(9) 0.0363(3) Uani 1 1 d . . . . .
C12 C 0.19426(18) 0.32545(17) 0.57654(10) 0.0439(4) Uani 1 1 d . . . . .
H12 H 0.153117 0.336012 0.618727 0.053 Uiso 1 1 calc R U . . .
C13 C 0.2126(2) 0.20170(18) 0.55051(10) 0.0506(5) Uani 1 1 d . . . . .
H13 H 0.183051 0.130040 0.574466 0.061 Uiso 1 1 calc R U . . .
C14 C 0.2752(2) 0.18589(17) 0.48857(11) 0.0529(5) Uani 1 1 d . . . . .
C15 C 0.3136(2) 0.29379(17) 0.45126(10) 0.0474(4) Uani 1 1 d . . . . .
H15 H 0.353688 0.282656 0.408731 0.057 Uiso 1 1 calc R U . . .
C16 C 0.29299(16) 0.41759(15) 0.47646(9) 0.0370(4) Uani 1 1 d . . . . .
N17 N 0.33518(14) 0.52484(13) 0.43669(8) 0.0389(3) Uani 1 1 d . . . . .
H17 H 0.412(2) 0.5138(19) 0.4213(11) 0.047 Uiso 1 1 d . U . . .
C18 C 0.24601(16) 0.61340(15) 0.40075(9) 0.0377(4) Uani 1 1 d . . . . .
O19 O 0.12648(12) 0.61207(13) 0.40571(8) 0.0535(4) Uani 1 1 d . . . . .
C20 C 0.29922(16) 0.71406(16) 0.35356(9) 0.0375(4) Uani 1 1 d . . . . .
C21 C 0.43416(18) 0.73005(19) 0.35151(11) 0.0500(4) Uani 1 1 d . . . . .
H21 H 0.497872 0.675929 0.380132 0.060 Uiso 1 1 calc R U . . .
C22 C 0.4748(2) 0.8265(2) 0.30694(13) 0.0639(6) Uani 1 1 d . . . . .
H22 H 0.565907 0.836274 0.305435 0.077 Uiso 1 1 calc R U . . .
C23 C 0.3821(2) 0.9082(2) 0.26478(12) 0.0655(6) Uani 1 1 d . . . . .
H23 H 0.410427 0.973984 0.235774 0.079 Uiso 1 1 calc R U . . .
C24 C 0.2476(2) 0.8919(2) 0.26583(13) 0.0701(7) Uani 1 1 d . . . . .
H24 H 0.184203 0.945724 0.236651 0.084 Uiso 1 1 calc R U . . .
C25 C 0.20615(19) 0.7959(2) 0.31009(12) 0.0561(5) Uani 1 1 d . . . . .
H25 H 0.114810 0.785873 0.310856 0.067 Uiso 1 1 calc R U . . .
O31 O 0.3021(2) 0.06907(14) 0.45863(9) 0.0871(6) Uani 1 1 d . . . . .
C32 C 0.2858(5) -0.0433(3) 0.50044(18) 0.151(2) Uani 1 1 d . . . . .
H32A H 0.329678 -0.031860 0.552538 0.226 Uiso 1 1 calc R U . . .
H32B H 0.325082 -0.115847 0.478841 0.226 Uiso 1 1 calc R U . . .
H32C H 0.191454 -0.059105 0.498518 0.226 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 1.2281(19) . ?
C2 N10 1.359(2) . ?
C2 C3 1.479(2) . ?
C3 C8 1.381(2) . ?
C3 C4 1.388(2) . ?
C4 C5 1.383(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.385(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.384(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.388(2) . ?
C7 H7 0.9300 . ?
C8 C9 1.499(2) . ?
C9 N10 1.468(2) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
N10 C11 1.429(2) . ?
C11 C12 1.383(2) . ?
C11 C16 1.399(2) . ?
C12 C13 1.383(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.379(3) . ?
C13 H13 0.9300 . ?
C14 O31 1.366(2) . ?
C14 C15 1.388(3) . ?
C15 C16 1.383(2) . ?
C15 H15 0.9300 . ?
C16 N17 1.421(2) . ?
N17 C18 1.358(2) . ?
N17 H17 0.87(2) . ?
C18 O19 1.2254(19) . ?
C18 C20 1.497(2) . ?
C20 C21 1.379(2) . ?
C20 C25 1.389(2) . ?
C21 C22 1.382(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.376(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.371(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.379(3) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
O31 C32 1.405(3) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 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
O1 C2 N10 125.95(15) . . ?
O1 C2 C3 127.68(15) . . ?
N10 C2 C3 106.35(13) . . ?
C8 C3 C4 121.87(16) . . ?
C8 C3 C2 108.97(14) . . ?
C4 C3 C2 129.16(15) . . ?
C5 C4 C3 117.75(18) . . ?
C5 C4 H4 121.1 . . ?
C3 C4 H4 121.1 . . ?
C4 C5 C6 120.57(18) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C7 C6 C5 121.53(18) . . ?
C7 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
C6 C7 C8 118.09(18) . . ?
C6 C7 H7 121.0 . . ?
C8 C7 H7 121.0 . . ?
C3 C8 C7 120.18(17) . . ?
C3 C8 C9 109.34(14) . . ?
C7 C8 C9 130.48(16) . . ?
N10 C9 C8 102.30(13) . . ?
N10 C9 H9A 111.3 . . ?
C8 C9 H9A 111.3 . . ?
N10 C9 H9B 111.3 . . ?
C8 C9 H9B 111.3 . . ?
H9A C9 H9B 109.2 . . ?
C2 N10 C11 122.68(13) . . ?
C2 N10 C9 113.02(13) . . ?
C11 N10 C9 123.50(13) . . ?
C12 C11 C16 118.84(15) . . ?
C12 C11 N10 119.29(14) . . ?
C16 C11 N10 121.82(14) . . ?
C13 C12 C11 121.73(16) . . ?
C13 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
C14 C13 C12 119.16(16) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
O31 C14 C13 124.80(17) . . ?
O31 C14 C15 115.33(17) . . ?
C13 C14 C15 119.86(17) . . ?
C16 C15 C14 120.92(16) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C15 C16 C11 119.38(15) . . ?
C15 C16 N17 118.74(15) . . ?
C11 C16 N17 121.85(14) . . ?
C18 N17 C16 121.76(14) . . ?
C18 N17 H17 119.2(13) . . ?
C16 N17 H17 114.7(13) . . ?
O19 C18 N17 122.27(15) . . ?
O19 C18 C20 120.51(15) . . ?
N17 C18 C20 117.22(14) . . ?
C21 C20 C25 118.82(16) . . ?
C21 C20 C18 123.78(15) . . ?
C25 C20 C18 117.40(15) . . ?
C20 C21 C22 120.02(17) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C23 C22 C21 120.77(19) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C24 C23 C22 119.55(19) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C23 C24 C25 120.04(19) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 C20 120.79(18) . . ?
C24 C25 H25 119.6 . . ?
C20 C25 H25 119.6 . . ?
C14 O31 C32 118.05(19) . . ?
O31 C32 H32A 109.5 . . ?
O31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 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 C2 C3 C8 -177.23(16) . . . . ?
N10 C2 C3 C8 1.19(18) . . . . ?
O1 C2 C3 C4 2.1(3) . . . . ?
N10 C2 C3 C4 -179.42(16) . . . . ?
C8 C3 C4 C5 0.1(3) . . . . ?
C2 C3 C4 C5 -179.22(16) . . . . ?
C3 C4 C5 C6 0.0(3) . . . . ?
C4 C5 C6 C7 -0.5(3) . . . . ?
C5 C6 C7 C8 0.9(3) . . . . ?
C4 C3 C8 C7 0.3(3) . . . . ?
C2 C3 C8 C7 179.78(16) . . . . ?
C4 C3 C8 C9 -179.73(16) . . . . ?
C2 C3 C8 C9 -0.30(19) . . . . ?
C6 C7 C8 C3 -0.8(3) . . . . ?
C6 C7 C8 C9 179.27(19) . . . . ?
C3 C8 C9 N10 -0.63(19) . . . . ?
C7 C8 C9 N10 179.28(19) . . . . ?
O1 C2 N10 C11 6.7(3) . . . . ?
C3 C2 N10 C11 -171.72(13) . . . . ?
O1 C2 N10 C9 176.80(16) . . . . ?
C3 C2 N10 C9 -1.67(18) . . . . ?
C8 C9 N10 C2 1.46(19) . . . . ?
C8 C9 N10 C11 171.42(14) . . . . ?
C2 N10 C11 C12 99.90(18) . . . . ?
C9 N10 C11 C12 -69.1(2) . . . . ?
C2 N10 C11 C16 -77.5(2) . . . . ?
C9 N10 C11 C16 113.47(18) . . . . ?
C16 C11 C12 C13 2.2(3) . . . . ?
N10 C11 C12 C13 -175.26(16) . . . . ?
C11 C12 C13 C14 0.9(3) . . . . ?
C12 C13 C14 O31 178.3(2) . . . . ?
C12 C13 C14 C15 -2.8(3) . . . . ?
O31 C14 C15 C16 -179.38(18) . . . . ?
C13 C14 C15 C16 1.6(3) . . . . ?
C14 C15 C16 C11 1.5(3) . . . . ?
C14 C15 C16 N17 179.44(17) . . . . ?
C12 C11 C16 C15 -3.4(2) . . . . ?
N10 C11 C16 C15 174.06(15) . . . . ?
C12 C11 C16 N17 178.74(15) . . . . ?
N10 C11 C16 N17 -3.8(2) . . . . ?
C15 C16 N17 C18 117.27(18) . . . . ?
C11 C16 N17 C18 -64.8(2) . . . . ?
C16 N17 C18 O19 6.1(2) . . . . ?
C16 N17 C18 C20 -173.49(14) . . . . ?
O19 C18 C20 C21 173.03(18) . . . . ?
N17 C18 C20 C21 -7.4(2) . . . . ?
O19 C18 C20 C25 -6.5(2) . . . . ?
N17 C18 C20 C25 173.13(16) . . . . ?
C25 C20 C21 C22 0.2(3) . . . . ?
C18 C20 C21 C22 -179.30(19) . . . . ?
C20 C21 C22 C23 0.6(3) . . . . ?
C21 C22 C23 C24 -1.3(4) . . . . ?
C22 C23 C24 C25 1.3(4) . . . . ?
C23 C24 C25 C20 -0.5(4) . . . . ?
C21 C20 C25 C24 -0.2(3) . . . . ?
C18 C20 C25 C24 179.29(19) . . . . ?
C13 C14 O31 C32 -11.0(4) . . . . ?
C15 C14 O31 C32 170.1(3) . . . . ?

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#...............................................................................
# .RES SHELXL file: job.res
#...............................................................................


