# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_tathagata_0m_b
_database_code_depnum_ccdc_archive 'CCDC 2298983'
loop_
_audit_author_name
_audit_author_address
'Dr. Avik Kumar Bagdi'
;University of Kalyani
India
;
_audit_update_record             
;
2023-10-03 deposited with the CCDC.	2024-04-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H21 N3 O Se'
_chemical_formula_weight         470.42

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'
Se Se -0.0929 2.2259 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

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                   15.8116(9)
_cell_length_b                   7.3706(4)
_cell_length_c                   20.2225(11)
_cell_angle_alpha                90
_cell_angle_beta                 111.506(2)
_cell_angle_gamma                90
_cell_volume                     2192.7(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    80536
_cell_measurement_theta_min      2.769
_cell_measurement_theta_max      28.306

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_F_000             960
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.735
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.7684
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  BRUKER
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            96369
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.769
_diffrn_reflns_theta_max         26.175
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             4335
_reflns_number_gt                3518
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4335
_refine_ls_number_parameters     282
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0405
_refine_ls_wR_factor_ref         0.1612
_refine_ls_wR_factor_gt          0.1480
_refine_ls_goodness_of_fit_ref   1.276
_refine_ls_restrained_S_all      1.276
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000

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
Se1 Se 0.52491(2) 0.33151(4) 0.63383(2) 0.07121(19) Uani 1 1 d . . . . .
O1 O 0.15730(14) 0.4712(3) 0.96015(10) 0.0666(5) Uani 1 1 d . . . . .
N1 N 0.31032(14) 0.4960(3) 0.60159(10) 0.0478(5) Uani 1 1 d . . . . .
N2 N 0.34158(12) 0.4391(3) 0.72481(9) 0.0414(4) Uani 1 1 d . . . . .
N3 N 0.40960(13) 0.3754(3) 0.78473(11) 0.0492(5) Uani 1 1 d . . . . .
C1 C 0.59254(17) 0.5540(4) 0.64491(14) 0.0548(6) Uani 1 1 d . . . . .
C2 C 0.6212(2) 0.5997(6) 0.59057(18) 0.0783(9) Uani 1 1 d . . . . .
H5 H 0.607130 0.525273 0.550849 0.094 Uiso 1 1 calc R U . . .
C3 C 0.6714(3) 0.7579(7) 0.5951(2) 0.0956(12) Uani 1 1 d . . . . .
H1 H 0.691198 0.788796 0.558562 0.115 Uiso 1 1 calc R U . . .
C4 C 0.6914(3) 0.8672(6) 0.6534(3) 0.0967(13) Uani 1 1 d . . . . .
H4 H 0.724367 0.973476 0.656466 0.116 Uiso 1 1 calc R U . . .
C5 C 0.6632(3) 0.8207(5) 0.7070(2) 0.0840(11) Uani 1 1 d . . . . .
H2 H 0.677231 0.895362 0.746680 0.101 Uiso 1 1 calc R U . . .
C6 C 0.6136(2) 0.6635(4) 0.70326(17) 0.0672(8) Uani 1 1 d . . . . .
H3 H 0.594825 0.632676 0.740307 0.081 Uiso 1 1 calc R U . . .
C7 C 0.45589(18) 0.3771(3) 0.69060(15) 0.0522(6) Uani 1 1 d . . . . .
C8 C 0.36639(15) 0.4410(3) 0.66607(13) 0.0445(5) Uani 1 1 d . . . . .
C9 C 0.22749(16) 0.5464(3) 0.59607(12) 0.0452(5) Uani 1 1 d . . . . .
C10 C 0.16665(18) 0.6159(4) 0.52592(13) 0.0527(6) Uani 1 1 d . . . . .
C11 C 0.1945(3) 0.6166(5) 0.46953(16) 0.0795(9) Uani 1 1 d . . . . .
H6 H 0.250114 0.564918 0.474397 0.095 Uiso 1 1 calc R U . . .
C12 C 0.1408(4) 0.6935(6) 0.40473(18) 0.1010(14) Uani 1 1 d . . . . .
H7 H 0.161384 0.693507 0.367139 0.121 Uiso 1 1 calc R U . . .
C13 C 0.0587(3) 0.7688(6) 0.39578(18) 0.0891(11) Uani 1 1 d . . . . .
H8 H 0.022980 0.820291 0.352561 0.107 Uiso 1 1 calc R U . . .
C14 C 0.0297(3) 0.7668(9) 0.4522(2) 0.1218(17) Uani 1 1 d . . . . .
H9 H -0.026476 0.816306 0.447101 0.146 Uiso 1 1 calc R U . . .
C15 C 0.0833(3) 0.6920(6) 0.5162(2) 0.0985(14) Uani 1 1 d . . . . .
H10 H 0.062845 0.692832 0.553799 0.118 Uiso 1 1 calc R U . . .
C16 C 0.19869(16) 0.5417(3) 0.65476(12) 0.0447(5) Uani 1 1 d . . . . .
H11 H 0.139526 0.575707 0.648269 0.054 Uiso 1 1 calc R U . . .
C17 C 0.25613(15) 0.4884(3) 0.72062(12) 0.0417(5) Uani 1 1 d . . . . .
C18 C 0.47751(17) 0.3376(3) 0.76223(16) 0.0525(6) Uani 1 1 d . . . . .
C19 C 0.5634(2) 0.2597(5) 0.81425(19) 0.0793(9) Uani 1 1 d . . . . .
H14 H 0.593044 0.188509 0.789347 0.119 Uiso 1 1 calc R U . . .
H13 H 0.549418 0.184122 0.847552 0.119 Uiso 1 1 calc R U . . .
H12 H 0.602874 0.356327 0.839252 0.119 Uiso 1 1 calc R U . . .
C20 C 0.23078(15) 0.4836(3) 0.78291(12) 0.0416(5) Uani 1 1 d . . . . .
C21 C 0.28763(16) 0.5459(3) 0.84955(13) 0.0491(6) Uani 1 1 d . . . . .
H15 H 0.345171 0.589390 0.855524 0.059 Uiso 1 1 calc R U . . .
C22 C 0.26011(18) 0.5438(4) 0.90616(13) 0.0529(6) Uani 1 1 d . . . . .
H16 H 0.298288 0.589764 0.949715 0.063 Uiso 1 1 calc R U . . .
C23 C 0.17603(18) 0.4742(3) 0.89946(13) 0.0506(6) Uani 1 1 d . . . . .
C24 C 0.0787(3) 0.3734(5) 0.9586(2) 0.0784(9) Uani 1 1 d . . . . .
H17 H 0.025059 0.434143 0.927645 0.118 Uiso 1 1 calc R U . . .
H18 H 0.077538 0.367536 1.005638 0.118 Uiso 1 1 calc R U . . .
H19 H 0.080572 0.252694 0.941296 0.118 Uiso 1 1 calc R U . . .
C25 C 0.11778(17) 0.4154(4) 0.83399(14) 0.0525(6) Uani 1 1 d . . . . .
H20 H 0.060407 0.371697 0.828470 0.063 Uiso 1 1 calc R U . . .
C26 C 0.14497(16) 0.4218(4) 0.77699(13) 0.0483(6) Uani 1 1 d . . . . .
H21 H 0.104781 0.383480 0.732831 0.058 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
Se1 C7 1.882(3) . ?
Se1 C1 1.925(3) . ?
O1 C23 1.364(3) . ?
O1 C24 1.427(4) . ?
N1 C9 1.326(3) . ?
N1 C8 1.343(3) . ?
N2 C17 1.371(3) . ?
N2 N3 1.375(3) . ?
N2 C8 1.381(3) . ?
N3 C18 1.340(3) . ?
C1 C6 1.366(4) . ?
C1 C2 1.376(4) . ?
C2 C3 1.394(6) . ?
C2 H5 0.9300 . ?
C3 C4 1.367(7) . ?
C3 H1 0.9300 . ?
C4 C5 1.359(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.385(4) . ?
C5 H2 0.9300 . ?
C6 H3 0.9300 . ?
C7 C18 1.392(4) . ?
C7 C8 1.399(3) . ?
C9 C16 1.419(3) . ?
C9 C10 1.483(3) . ?
C10 C11 1.365(4) . ?
C10 C15 1.378(5) . ?
C11 C12 1.394(5) . ?
C11 H6 0.9300 . ?
C12 C13 1.362(6) . ?
C12 H7 0.9300 . ?
C13 C14 1.378(6) . ?
C13 H8 0.9300 . ?
C14 C15 1.375(5) . ?
C14 H9 0.9300 . ?
C15 H10 0.9300 . ?
C16 C17 1.366(3) . ?
C16 H11 0.9300 . ?
C17 C20 1.456(3) . ?
C18 C19 1.494(4) . ?
C19 H14 0.9600 . ?
C19 H13 0.9600 . ?
C19 H12 0.9600 . ?
C20 C26 1.394(3) . ?
C20 C21 1.395(3) . ?
C21 C22 1.366(3) . ?
C21 H15 0.9300 . ?
C22 C23 1.385(4) . ?
C22 H16 0.9300 . ?
C23 C25 1.377(4) . ?
C24 H17 0.9600 . ?
C24 H18 0.9600 . ?
C24 H19 0.9600 . ?
C25 C26 1.371(4) . ?
C25 H20 0.9300 . ?
C26 H21 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
C7 Se1 C1 101.45(11) . . ?
C23 O1 C24 117.6(2) . . ?
C9 N1 C8 116.5(2) . . ?
C17 N2 N3 125.42(19) . . ?
C17 N2 C8 121.88(18) . . ?
N3 N2 C8 112.63(19) . . ?
C18 N3 N2 103.7(2) . . ?
C6 C1 C2 119.8(3) . . ?
C6 C1 Se1 123.6(2) . . ?
C2 C1 Se1 116.6(2) . . ?
C1 C2 C3 119.9(4) . . ?
C1 C2 H5 120.0 . . ?
C3 C2 H5 120.0 . . ?
C4 C3 C2 119.7(3) . . ?
C4 C3 H1 120.1 . . ?
C2 C3 H1 120.1 . . ?
C5 C4 C3 120.0(4) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 120.8(4) . . ?
C4 C5 H2 119.6 . . ?
C6 C5 H2 119.6 . . ?
C1 C6 C5 119.7(3) . . ?
C1 C6 H3 120.1 . . ?
C5 C6 H3 120.1 . . ?
C18 C7 C8 105.7(2) . . ?
C18 C7 Se1 128.4(2) . . ?
C8 C7 Se1 125.6(2) . . ?
N1 C8 N2 123.0(2) . . ?
N1 C8 C7 131.9(2) . . ?
N2 C8 C7 105.1(2) . . ?
N1 C9 C16 122.2(2) . . ?
N1 C9 C10 116.8(2) . . ?
C16 C9 C10 120.9(2) . . ?
C11 C10 C15 117.6(3) . . ?
C11 C10 C9 120.4(3) . . ?
C15 C10 C9 121.9(3) . . ?
C10 C11 C12 121.0(4) . . ?
C10 C11 H6 119.5 . . ?
C12 C11 H6 119.5 . . ?
C13 C12 C11 120.8(4) . . ?
C13 C12 H7 119.6 . . ?
C11 C12 H7 119.6 . . ?
C12 C13 C14 118.4(3) . . ?
C12 C13 H8 120.8 . . ?
C14 C13 H8 120.8 . . ?
C15 C14 C13 120.4(4) . . ?
C15 C14 H9 119.8 . . ?
C13 C14 H9 119.8 . . ?
C14 C15 C10 121.7(4) . . ?
C14 C15 H10 119.1 . . ?
C10 C15 H10 119.1 . . ?
C17 C16 C9 121.3(2) . . ?
C17 C16 H11 119.3 . . ?
C9 C16 H11 119.3 . . ?
C16 C17 N2 115.1(2) . . ?
C16 C17 C20 123.7(2) . . ?
N2 C17 C20 121.18(19) . . ?
N3 C18 C7 112.8(2) . . ?
N3 C18 C19 118.4(3) . . ?
C7 C18 C19 128.8(3) . . ?
C18 C19 H14 109.5 . . ?
C18 C19 H13 109.5 . . ?
H14 C19 H13 109.5 . . ?
C18 C19 H12 109.5 . . ?
H14 C19 H12 109.5 . . ?
H13 C19 H12 109.5 . . ?
C26 C20 C21 116.9(2) . . ?
C26 C20 C17 120.1(2) . . ?
C21 C20 C17 122.9(2) . . ?
C22 C21 C20 121.0(2) . . ?
C22 C21 H15 119.5 . . ?
C20 C21 H15 119.5 . . ?
C21 C22 C23 120.8(2) . . ?
C21 C22 H16 119.6 . . ?
C23 C22 H16 119.6 . . ?
O1 C23 C25 124.8(2) . . ?
O1 C23 C22 115.8(2) . . ?
C25 C23 C22 119.4(2) . . ?
O1 C24 H17 109.5 . . ?
O1 C24 H18 109.5 . . ?
H17 C24 H18 109.5 . . ?
O1 C24 H19 109.5 . . ?
H17 C24 H19 109.5 . . ?
H18 C24 H19 109.5 . . ?
C26 C25 C23 119.5(2) . . ?
C26 C25 H20 120.2 . . ?
C23 C25 H20 120.2 . . ?
C25 C26 C20 122.3(2) . . ?
C25 C26 H21 118.9 . . ?
C20 C26 H21 118.9 . . ?

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
C17 N2 N3 C18 177.0(2) . . . . ?
C8 N2 N3 C18 0.0(3) . . . . ?
C6 C1 C2 C3 -0.2(5) . . . . ?
Se1 C1 C2 C3 -179.3(3) . . . . ?
C1 C2 C3 C4 -0.4(6) . . . . ?
C2 C3 C4 C5 0.6(6) . . . . ?
C3 C4 C5 C6 -0.3(6) . . . . ?
C2 C1 C6 C5 0.5(5) . . . . ?
Se1 C1 C6 C5 179.6(3) . . . . ?
C4 C5 C6 C1 -0.3(6) . . . . ?
C1 Se1 C7 C18 -91.5(2) . . . . ?
C1 Se1 C7 C8 96.1(2) . . . . ?
C9 N1 C8 N2 -1.3(3) . . . . ?
C9 N1 C8 C7 178.8(2) . . . . ?
C17 N2 C8 N1 2.1(3) . . . . ?
N3 N2 C8 N1 179.2(2) . . . . ?
C17 N2 C8 C7 -178.0(2) . . . . ?
N3 N2 C8 C7 -0.8(3) . . . . ?
C18 C7 C8 N1 -178.8(2) . . . . ?
Se1 C7 C8 N1 -5.0(4) . . . . ?
C18 C7 C8 N2 1.3(3) . . . . ?
Se1 C7 C8 N2 175.09(17) . . . . ?
C8 N1 C9 C16 -0.4(3) . . . . ?
C8 N1 C9 C10 177.1(2) . . . . ?
N1 C9 C10 C11 3.7(4) . . . . ?
C16 C9 C10 C11 -178.8(3) . . . . ?
N1 C9 C10 C15 -172.1(3) . . . . ?
C16 C9 C10 C15 5.4(4) . . . . ?
C15 C10 C11 C12 0.7(5) . . . . ?
C9 C10 C11 C12 -175.3(3) . . . . ?
C10 C11 C12 C13 -0.6(6) . . . . ?
C11 C12 C13 C14 -0.1(7) . . . . ?
C12 C13 C14 C15 0.7(8) . . . . ?
C13 C14 C15 C10 -0.5(8) . . . . ?
C11 C10 C15 C14 -0.2(6) . . . . ?
C9 C10 C15 C14 175.7(4) . . . . ?
N1 C9 C16 C17 1.4(3) . . . . ?
C10 C9 C16 C17 -176.0(2) . . . . ?
C9 C16 C17 N2 -0.6(3) . . . . ?
C9 C16 C17 C20 179.0(2) . . . . ?
N3 N2 C17 C16 -177.8(2) . . . . ?
C8 N2 C17 C16 -1.0(3) . . . . ?
N3 N2 C17 C20 2.6(3) . . . . ?
C8 N2 C17 C20 179.32(19) . . . . ?
N2 N3 C18 C7 0.9(3) . . . . ?
N2 N3 C18 C19 -178.5(2) . . . . ?
C8 C7 C18 N3 -1.4(3) . . . . ?
Se1 C7 C18 N3 -174.96(18) . . . . ?
C8 C7 C18 C19 177.9(3) . . . . ?
Se1 C7 C18 C19 4.4(4) . . . . ?
C16 C17 C20 C26 40.6(3) . . . . ?
N2 C17 C20 C26 -139.7(2) . . . . ?
C16 C17 C20 C21 -136.7(3) . . . . ?
N2 C17 C20 C21 43.0(3) . . . . ?
C26 C20 C21 C22 0.7(4) . . . . ?
C17 C20 C21 C22 178.1(2) . . . . ?
C20 C21 C22 C23 2.2(4) . . . . ?
C24 O1 C23 C25 10.9(4) . . . . ?
C24 O1 C23 C22 -169.7(3) . . . . ?
C21 C22 C23 O1 177.0(2) . . . . ?
C21 C22 C23 C25 -3.5(4) . . . . ?
O1 C23 C25 C26 -178.7(2) . . . . ?
C22 C23 C25 C26 1.9(4) . . . . ?
C23 C25 C26 C20 1.0(4) . . . . ?
C21 C20 C26 C25 -2.2(4) . . . . ?
C17 C20 C26 C25 -179.7(2) . . . . ?

_refine_diff_density_max         0.551
_refine_diff_density_min         -0.886
_refine_diff_density_rms         0.046

