# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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. 
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data_cu_as1_re_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2256763'
loop_
_audit_author_name
_audit_author_address
'Anindita Sarkar'
;University of Calcutta
India
;
_audit_update_record             
;
2023-04-17 deposited with the CCDC.	2023-06-08 downloaded from the CCDC.
;
_audit_creation_date             2023-02-10
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2023.01.27 svn.rdd5efbe3 for OlexSys, GUI svn.r6708)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H17 N O4'
_chemical_formula_sum            'C21 H17 N O4'
_chemical_formula_weight         347.36
_chemical_melting_point          ?
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.2209(3)
_cell_length_b                   8.5666(3)
_cell_length_c                   13.7435(5)
_cell_angle_alpha                81.5610(10)
_cell_angle_beta                 75.9980(10)
_cell_angle_gamma                63.7680(10)
_cell_volume                     841.53(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7195
_cell_measurement_temperature    103.00
_cell_measurement_theta_max      66.50
_cell_measurement_theta_min      6.39
_shelx_estimated_absorpt_T_max   0.859
_shelx_estimated_absorpt_T_min   0.745
_exptl_absorpt_coefficient_mu    0.781
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.5657
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1244 before and 0.0629 after correction.
The Ratio of minimum to maximum transmission is 0.7515.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            white
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             364
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_unetI/netI     0.0480
_diffrn_reflns_Laue_measured_fraction_full 0.913
_diffrn_reflns_Laue_measured_fraction_max 0.913
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9202
_diffrn_reflns_point_group_measured_fraction_full 0.913
_diffrn_reflns_point_group_measured_fraction_max 0.913
_diffrn_reflns_theta_full        66.586
_diffrn_reflns_theta_max         66.586
_diffrn_reflns_theta_min         6.391
_diffrn_ambient_temperature      103.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.913
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2624
_reflns_number_total             2713
_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       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       0.099(14)
_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   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         2713
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0517
_refine_ls_restrained_S_all      1.059
_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)+(0.0764P)²+0.2964P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1378
_refine_ls_wR_factor_ref         0.1389
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C11(H11), C8(H8), C17(H17), C15(H15), C5(H5), C18(H18), C6(H6)
2.b Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
O4 O 0.41435(14) 0.22373(13) 0.56116(8) 0.0253(3) Uani 1 1 d . . . . .
O1 O 0.14614(13) 0.72557(13) 0.89287(8) 0.0247(3) Uani 1 1 d . . . . .
O2 O 0.06920(13) 0.50608(13) 0.82119(8) 0.0255(3) Uani 1 1 d . . . . .
O3 O 0.14053(15) 0.30747(14) 0.66071(9) 0.0311(3) Uani 1 1 d . . . . .
N1 N 0.26936(16) 0.62711(15) 0.81273(9) 0.0198(3) Uani 1 1 d . . . . .
C9 C 0.6398(2) 0.32868(18) 0.57065(11) 0.0201(3) Uani 1 1 d . . . . .
C2 C 0.3422(2) 0.42167(18) 0.69058(11) 0.0208(3) Uani 1 1 d . . . . .
C10 C 0.5118(2) 0.43024(17) 0.65554(11) 0.0197(3) Uani 1 1 d . . . . .
C1 C 0.21251(19) 0.51581(17) 0.77702(11) 0.0210(4) Uani 1 1 d . . . . .
C14 C 0.64299(18) 0.72682(17) 0.83589(10) 0.0195(3) Uani 1 1 d . . . . .
H14 H 0.732547 0.609271 0.829892 0.023 Uiso 1 1 calc R U . . .
C11 C 0.55538(19) 0.54166(17) 0.70086(10) 0.0191(3) Uani 1 1 d . . . . .
H11 H 0.672358 0.545338 0.677815 0.023 Uiso 1 1 calc R U . . .
C4 C 0.5840(2) 0.22831(18) 0.52626(11) 0.0221(3) Uani 1 1 d . . . . .
C8 C 0.8153(2) 0.32517(18) 0.52961(11) 0.0212(3) Uani 1 1 d . . . . .
H8 H 0.856986 0.390628 0.559302 0.025 Uiso 1 1 calc R U . . .
C12 C 0.43201(19) 0.64344(17) 0.77691(10) 0.0184(3) Uani 1 1 d . . . . .
C17 C 0.3833(2) 1.06969(18) 0.85488(10) 0.0222(3) Uani 1 1 d . . . . .
H17 H 0.293302 1.186933 0.862041 0.027 Uiso 1 1 calc R U . . .
C16 C 0.5599(2) 1.02417(18) 0.87153(10) 0.0218(3) Uani 1 1 d . . . . .
C7 C 0.9293(2) 0.22926(18) 0.44731(11) 0.0230(4) Uani 1 1 d . . . . .
C13 C 0.46743(18) 0.77384(17) 0.81744(10) 0.0185(3) Uani 1 1 d . . . . .
C15 C 0.68791(19) 0.85063(18) 0.86299(10) 0.0213(3) Uani 1 1 d . . . . .
H15 H 0.807773 0.816430 0.875905 0.026 Uiso 1 1 calc R U . . .
C5 C 0.6966(2) 0.12875(18) 0.44457(11) 0.0254(4) Uani 1 1 d . . . . .
H5 H 0.656675 0.060724 0.415856 0.030 Uiso 1 1 calc R U . . .
C18 C 0.33631(19) 0.94738(17) 0.82812(10) 0.0210(3) Uani 1 1 d . . . . .
H18 H 0.215313 0.981161 0.817019 0.025 Uiso 1 1 calc R U . . .
C3 C 0.2861(2) 0.31828(18) 0.64068(11) 0.0237(4) Uani 1 1 d . . . . .
C6 C 0.8673(2) 0.12986(18) 0.40562(11) 0.0253(4) Uani 1 1 d . . . . .
H6 H 0.944543 0.062197 0.349525 0.030 Uiso 1 1 calc R U . . .
C20 C 1.1129(2) 0.23441(19) 0.40247(11) 0.0263(4) Uani 1 1 d . . . . .
H20A H 1.095695 0.331932 0.352703 0.039 Uiso 1 1 calc R U . . .
H20B H 1.197832 0.124976 0.369880 0.039 Uiso 1 1 calc R U . . .
H20C H 1.164750 0.249698 0.455603 0.039 Uiso 1 1 calc R U . . .
C21 C 0.6134(2) 1.15833(19) 0.89667(12) 0.0277(4) Uani 1 1 d . . . . .
H21A H 0.668692 1.204533 0.834743 0.042 Uiso 1 1 calc R U . . .
H21B H 0.703357 1.104188 0.940791 0.042 Uiso 1 1 calc R U . . .
H21C H 0.503100 1.253487 0.930836 0.042 Uiso 1 1 calc R U . . .
C19 C 0.1756(2) 0.6247(2) 0.98626(11) 0.0308(4) Uani 1 1 d . . . . .
H19A H 0.159976 0.518147 0.984773 0.046 Uiso 1 1 calc R U . . .
H19B H 0.085535 0.693696 1.042242 0.046 Uiso 1 1 calc R U . . .
H19C H 0.301181 0.593931 0.995025 0.046 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
O4 C4 1.3771(18) . ?
O4 C3 1.3817(19) . ?
O1 N1 1.3885(15) . ?
O1 C19 1.4465(18) . ?
O2 C1 1.2204(17) . ?
O3 C3 1.2034(18) . ?
N1 C1 1.4180(17) . ?
N1 C12 1.3698(18) . ?
C9 C10 1.456(2) . ?
C9 C4 1.400(2) . ?
C9 C8 1.405(2) . ?
C2 C10 1.392(2) . ?
C2 C1 1.451(2) . ?
C2 C3 1.4692(19) . ?
C10 C11 1.4184(19) . ?
C14 H14 0.9500 . ?
C14 C13 1.3939(19) . ?
C14 C15 1.3887(19) . ?
C11 H11 0.9500 . ?
C11 C12 1.362(2) . ?
C4 C5 1.387(2) . ?
C8 H8 0.9500 . ?
C8 C7 1.383(2) . ?
C12 C13 1.4804(19) . ?
C17 H17 0.9500 . ?
C17 C16 1.395(2) . ?
C17 C18 1.386(2) . ?
C16 C15 1.393(2) . ?
C16 C21 1.5072(19) . ?
C7 C6 1.408(2) . ?
C7 C20 1.504(2) . ?
C13 C18 1.4015(19) . ?
C15 H15 0.9500 . ?
C5 H5 0.9500 . ?
C5 C6 1.379(2) . ?
C18 H18 0.9500 . ?
C6 H6 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?

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
C4 O4 C3 123.17(11) . . ?
N1 O1 C19 109.97(10) . . ?
O1 N1 C1 115.19(11) . . ?
C12 N1 O1 118.38(11) . . ?
C12 N1 C1 126.43(12) . . ?
C4 C9 C10 117.90(13) . . ?
C4 C9 C8 117.58(14) . . ?
C8 C9 C10 124.52(13) . . ?
C10 C2 C1 121.51(13) . . ?
C10 C2 C3 121.24(14) . . ?
C1 C2 C3 117.25(13) . . ?
C2 C10 C9 119.42(13) . . ?
C2 C10 C11 119.67(14) . . ?
C11 C10 C9 120.89(13) . . ?
O2 C1 N1 118.97(13) . . ?
O2 C1 C2 128.02(13) . . ?
N1 C1 C2 112.98(12) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C15 C14 C13 120.46(12) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 120.97(13) . . ?
C12 C11 H11 119.5 . . ?
O4 C4 C9 121.74(13) . . ?
O4 C4 C5 116.53(12) . . ?
C5 C4 C9 121.72(14) . . ?
C9 C8 H8 119.0 . . ?
C7 C8 C9 121.94(13) . . ?
C7 C8 H8 119.0 . . ?
N1 C12 C13 120.39(12) . . ?
C11 C12 N1 118.11(12) . . ?
C11 C12 C13 121.45(12) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
C18 C17 C16 121.36(13) . . ?
C17 C16 C21 121.43(13) . . ?
C15 C16 C17 118.23(13) . . ?
C15 C16 C21 120.33(13) . . ?
C8 C7 C6 118.32(14) . . ?
C8 C7 C20 120.62(13) . . ?
C6 C7 C20 121.05(13) . . ?
C14 C13 C12 118.78(12) . . ?
C14 C13 C18 118.94(12) . . ?
C18 C13 C12 121.96(12) . . ?
C14 C15 C16 121.00(12) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C4 C5 H5 120.4 . . ?
C6 C5 C4 119.11(13) . . ?
C6 C5 H5 120.4 . . ?
C17 C18 C13 119.98(12) . . ?
C17 C18 H18 120.0 . . ?
C13 C18 H18 120.0 . . ?
O4 C3 C2 116.45(12) . . ?
O3 C3 O4 116.17(12) . . ?
O3 C3 C2 127.38(14) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 C7 121.32(14) . . ?
C5 C6 H6 119.3 . . ?
C7 C20 H20A 109.5 . . ?
C7 C20 H20B 109.5 . . ?
C7 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O1 C19 H19A 109.5 . . ?
O1 C19 H19B 109.5 . . ?
O1 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 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
O4 C4 C5 C6 179.24(11) . . . . ?
O1 N1 C1 O2 -4.21(17) . . . . ?
O1 N1 C1 C2 177.46(10) . . . . ?
O1 N1 C12 C11 177.53(10) . . . . ?
O1 N1 C12 C13 -5.02(18) . . . . ?
N1 C12 C13 C14 138.39(13) . . . . ?
N1 C12 C13 C18 -48.21(18) . . . . ?
C9 C10 C11 C12 176.62(11) . . . . ?
C9 C4 C5 C6 -0.5(2) . . . . ?
C9 C8 C7 C6 -1.4(2) . . . . ?
C9 C8 C7 C20 177.33(12) . . . . ?
C2 C10 C11 C12 -1.4(2) . . . . ?
C10 C9 C4 O4 -0.3(2) . . . . ?
C10 C9 C4 C5 179.47(11) . . . . ?
C10 C9 C8 C7 -178.44(12) . . . . ?
C10 C2 C1 O2 -171.99(12) . . . . ?
C10 C2 C1 N1 6.16(19) . . . . ?
C10 C2 C3 O4 3.3(2) . . . . ?
C10 C2 C3 O3 -176.10(13) . . . . ?
C10 C11 C12 N1 4.1(2) . . . . ?
C10 C11 C12 C13 -173.36(11) . . . . ?
C1 N1 C12 C11 -1.4(2) . . . . ?
C1 N1 C12 C13 176.01(11) . . . . ?
C1 C2 C10 C9 177.91(11) . . . . ?
C1 C2 C10 C11 -4.0(2) . . . . ?
C1 C2 C3 O4 -177.38(11) . . . . ?
C1 C2 C3 O3 3.2(2) . . . . ?
C14 C13 C18 C17 1.1(2) . . . . ?
C11 C12 C13 C14 -44.25(18) . . . . ?
C11 C12 C13 C18 129.15(14) . . . . ?
C4 O4 C3 O3 177.12(11) . . . . ?
C4 O4 C3 C2 -2.36(19) . . . . ?
C4 C9 C10 C2 1.3(2) . . . . ?
C4 C9 C10 C11 -176.77(11) . . . . ?
C4 C9 C8 C7 1.1(2) . . . . ?
C4 C5 C6 C7 0.2(2) . . . . ?
C8 C9 C10 C2 -179.17(12) . . . . ?
C8 C9 C10 C11 2.8(2) . . . . ?
C8 C9 C4 O4 -179.89(11) . . . . ?
C8 C9 C4 C5 -0.1(2) . . . . ?
C8 C7 C6 C5 0.7(2) . . . . ?
C12 N1 C1 O2 174.79(12) . . . . ?
C12 N1 C1 C2 -3.54(19) . . . . ?
C12 C13 C18 C17 -172.25(12) . . . . ?
C17 C16 C15 C14 1.8(2) . . . . ?
C16 C17 C18 C13 0.1(2) . . . . ?
C13 C14 C15 C16 -0.5(2) . . . . ?
C15 C14 C13 C12 172.67(12) . . . . ?
C15 C14 C13 C18 -0.9(2) . . . . ?
C18 C17 C16 C15 -1.6(2) . . . . ?
C18 C17 C16 C21 177.58(12) . . . . ?
C3 O4 C4 C9 0.9(2) . . . . ?
C3 O4 C4 C5 -178.83(11) . . . . ?
C3 C2 C10 C9 -2.8(2) . . . . ?
C3 C2 C10 C11 175.24(11) . . . . ?
C3 C2 C1 O2 8.7(2) . . . . ?
C3 C2 C1 N1 -173.15(10) . . . . ?
C20 C7 C6 C5 -178.03(12) . . . . ?
C21 C16 C15 C14 -177.37(12) . . . . ?
C19 O1 N1 C1 84.60(13) . . . . ?
C19 O1 N1 C12 -94.48(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
#
_vrf_PLAT029_cu_as1_re_0m_a      
;
PROBLEM:  _diffrn_measured_fraction_theta_full value Low . 0.913 Why?   
RESPONSE: The alert is associted with the  incompleteness of the dataset 
and reflections are mising from the high angle data beacuse they were too 
weak to be counted, remodelling or refining the data did not improved
the situation.
;


# end Validation Reply Form

_vrf_PLAT911_cu_as1_re_0m_a      
;
PROBLEM:  Missing FCF Refl Between Thmin & STh/L= 0.595 254 Report   
RESPONSE: The alert is associted with the certain part of the 
reflections is missing due to geometry of the experiment.
;


# end Validation Reply Form
####################################################################### 
# 
# 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_ani_asiy_cu_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2256764'
loop_
_audit_author_name
_audit_author_address
'Anindita Sarkar'
;University of Calcutta
India
;
_audit_update_record             
;
2023-04-17 deposited with the CCDC.	2023-06-08 downloaded from the CCDC.
;
_audit_creation_date             2022-12-15
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H22 N2 O2 S'
_chemical_formula_sum            'C23 H22 N2 O2 S'
_chemical_formula_weight         390.48
_chemical_melting_point          ?
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'
S S 0.3331 0.5567 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.8223(7)
_cell_length_b                   11.0053(8)
_cell_length_c                   11.6572(8)
_cell_angle_alpha                111.556(3)
_cell_angle_beta                 101.505(3)
_cell_angle_gamma                99.774(3)
_cell_volume                     994.15(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6331
_cell_measurement_temperature    123.00
_cell_measurement_theta_max      66.40
_cell_measurement_theta_min      4.73
_shelx_estimated_absorpt_T_max   0.882
_shelx_estimated_absorpt_T_min   0.739
_exptl_absorpt_coefficient_mu    1.611
_exptl_absorpt_correction_T_max  0.5842
_exptl_absorpt_correction_T_min  0.3476
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1605 before and 0.1021 after correction.
The Ratio of minimum to maximum transmission is 0.5950.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             412
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0819
_diffrn_reflns_av_unetI/netI     0.0729
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12768
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        66.523
_diffrn_reflns_theta_max         66.523
_diffrn_reflns_theta_min         4.255
_diffrn_ambient_temperature      123.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2992
_reflns_number_total             3477
_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       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       0.020(3)
_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   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         3477
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0685
_refine_ls_restrained_S_all      1.088
_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)+(0.1342P)²+0.0581P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1927
_refine_ls_wR_factor_ref         0.2001
_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 C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00L(H00C,H00D), C00P(H00J,H00L)
2.b Aromatic/amide H refined with riding coordinates:
 C00A(H00A), C00B(H00B), C00E(H00E), C00I(H00I), C00K(H00K), C00M(H00M),
 C00O(H00O), C00Q(H00Q)
2.c Idealised Me refined as rotating group:
 C00N(H00F,H00G,H00H), C00R(H00N,H00P,H00R), C00S(H00S,H00T,H00U)
2.d Idealised tetrahedral OH refined as rotating group:
 O002(H002)
;
_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
S001 S 0.11424(7) -0.04657(6) 0.33481(6) 0.0371(3) Uani 1 1 d . . . . .
O002 O 0.40785(17) 0.43472(17) 0.56908(15) 0.0314(4) Uani 1 1 d . . . . .
H002 H 0.474479 0.481118 0.641763 0.047 Uiso 1 1 calc R U . . .
O003 O 0.02019(18) 0.49954(18) 0.27528(15) 0.0363(5) Uani 1 1 d . . . . .
N004 N 0.3758(2) 0.4898(2) 0.20298(18) 0.0292(5) Uani 1 1 d . . . . .
N005 N 0.1368(2) 0.3666(2) 0.02717(19) 0.0338(5) Uani 1 1 d . . . . .
C006 C 0.2420(3) 0.3910(3) 0.1420(2) 0.0287(5) Uani 1 1 d . . . . .
C007 C 0.2011(2) 0.3198(2) 0.3216(2) 0.0273(5) Uani 1 1 d . . . . .
C008 C 0.4134(3) 0.5783(3) 0.1483(2) 0.0307(6) Uani 1 1 d . . . . .
C009 C 0.2051(2) 0.2872(3) 0.1932(2) 0.0284(5) Uani 1 1 d . . . . .
C00A C 0.1560(3) 0.0476(3) 0.1480(2) 0.0342(6) Uani 1 1 d . . . . .
H00A H 0.142466 -0.043169 0.089845 0.041 Uiso 1 1 calc R U . . .
C00B C 0.1730(2) 0.2120(3) 0.3579(2) 0.0295(6) Uani 1 1 d . . . . .
H00B H 0.168135 0.231105 0.443224 0.035 Uiso 1 1 calc R U . . .
C00C C 0.1164(2) 0.5409(3) 0.3830(2) 0.0304(6) Uani 1 1 d . . . . .
C00D C 0.2191(2) 0.4598(2) 0.4152(2) 0.0291(6) Uani 1 1 d . . . . .
C00E C 0.1701(3) 0.4535(3) -0.0229(2) 0.0338(6) Uani 1 1 d . . . . .
H00E H 0.097481 0.440937 -0.100962 0.041 Uiso 1 1 calc R U . . .
C00F C 0.2836(3) 0.7498(3) 0.5892(2) 0.0336(6) Uani 1 1 d . . . . .
C00G C 0.1518(3) 0.0786(3) 0.2747(2) 0.0306(6) Uani 1 1 d . . . . .
C00H C 0.3073(3) 0.5639(3) 0.0328(2) 0.0328(6) Uani 1 1 d . . . . .
C00I C 0.1803(3) 0.1528(3) 0.1094(2) 0.0333(6) Uani 1 1 d . . . . .
H00I H 0.180023 0.132211 0.022697 0.040 Uiso 1 1 calc R U . . .
C00J C 0.3221(2) 0.5123(2) 0.5361(2) 0.0290(6) Uani 1 1 d . . . . .
C00K C 0.5593(3) 0.6812(3) 0.2045(2) 0.0356(6) Uani 1 1 d . . . . .
H00K H 0.631484 0.691776 0.281960 0.043 Uiso 1 1 calc R U . . .
C00L C 0.1206(3) 0.6727(2) 0.4882(2) 0.0308(6) Uani 1 1 d . . . . .
H00C H 0.041046 0.653950 0.532790 0.037 Uiso 1 1 calc R U . . .
H00D H 0.086320 0.732455 0.448098 0.037 Uiso 1 1 calc R U . . .
C00M C 0.3458(3) 0.6553(3) -0.0227(2) 0.0388(6) Uani 1 1 d . . . . .
H00M H 0.273191 0.648063 -0.098526 0.047 Uiso 1 1 calc R U . . .
C00N C 0.4021(3) 0.8059(3) 0.5286(3) 0.0408(7) Uani 1 1 d . . . . .
H00F H 0.408767 0.731569 0.452730 0.061 Uiso 1 1 calc R U . . .
H00G H 0.508376 0.848157 0.591533 0.061 Uiso 1 1 calc R U . . .
H00H H 0.364577 0.873515 0.503046 0.061 Uiso 1 1 calc R U . . .
C00O C 0.4881(3) 0.7543(3) 0.0328(3) 0.0430(7) Uani 1 1 d . . . . .
H00O H 0.514542 0.815360 -0.004848 0.052 Uiso 1 1 calc R U . . .
C00P C 0.3434(3) 0.6495(3) 0.6378(2) 0.0336(6) Uani 1 1 d . . . . .
H00J H 0.458959 0.688882 0.684800 0.040 Uiso 1 1 calc R U . . .
H00L H 0.286168 0.639261 0.699976 0.040 Uiso 1 1 calc R U . . .
C00Q C 0.5958(3) 0.7658(3) 0.1464(3) 0.0410(6) Uani 1 1 d . . . . .
H00Q H 0.695324 0.833468 0.183010 0.049 Uiso 1 1 calc R U . . .
C00R C 0.2636(3) 0.8664(3) 0.7008(3) 0.0483(7) Uani 1 1 d . . . . .
H00N H 0.214401 0.925158 0.668384 0.072 Uiso 1 1 calc R U . . .
H00P H 0.368996 0.918795 0.762515 0.072 Uiso 1 1 calc R U . . .
H00R H 0.194672 0.830249 0.743563 0.072 Uiso 1 1 calc R U . . .
C00S C 0.1797(3) -0.1810(3) 0.2324(3) 0.0391(6) Uani 1 1 d . . . . .
H00S H 0.112461 -0.214935 0.143542 0.059 Uiso 1 1 calc R U . . .
H00T H 0.170754 -0.254671 0.260853 0.059 Uiso 1 1 calc R U . . .
H00U H 0.291795 -0.146713 0.236935 0.059 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
S001 C00G 1.773(2) . ?
S001 C00S 1.793(3) . ?
O002 H002 0.8400 . ?
O002 C00J 1.340(3) . ?
O003 C00C 1.237(3) . ?
N004 C006 1.320(3) . ?
N004 C008 1.376(3) . ?
N005 C006 1.372(3) . ?
N005 C00E 1.313(3) . ?
C006 C009 1.489(3) . ?
C007 C009 1.415(3) . ?
C007 C00B 1.399(3) . ?
C007 C00D 1.484(3) . ?
C008 C00H 1.416(3) . ?
C008 C00K 1.412(3) . ?
C009 C00I 1.391(4) . ?
C00A H00A 0.9500 . ?
C00A C00G 1.398(3) . ?
C00A C00I 1.388(3) . ?
C00B H00B 0.9500 . ?
C00B C00G 1.385(4) . ?
C00C C00D 1.464(3) . ?
C00C C00L 1.505(4) . ?
C00D C00J 1.362(3) . ?
C00E H00E 0.9500 . ?
C00E C00H 1.404(3) . ?
C00F C00L 1.533(3) . ?
C00F C00N 1.539(3) . ?
C00F C00P 1.535(3) . ?
C00F C00R 1.520(4) . ?
C00H C00M 1.413(3) . ?
C00I H00I 0.9500 . ?
C00J C00P 1.490(4) . ?
C00K H00K 0.9500 . ?
C00K C00Q 1.370(3) . ?
C00L H00C 0.9900 . ?
C00L H00D 0.9900 . ?
C00M H00M 0.9500 . ?
C00M C00O 1.369(4) . ?
C00N H00F 0.9800 . ?
C00N H00G 0.9800 . ?
C00N H00H 0.9800 . ?
C00O H00O 0.9500 . ?
C00O C00Q 1.417(4) . ?
C00P H00J 0.9900 . ?
C00P H00L 0.9900 . ?
C00Q H00Q 0.9500 . ?
C00R H00N 0.9800 . ?
C00R H00P 0.9800 . ?
C00R H00R 0.9800 . ?
C00S H00S 0.9800 . ?
C00S H00T 0.9800 . ?
C00S H00U 0.9800 . ?

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
C00G S001 C00S 102.33(11) . . ?
C00J O002 H002 109.5 . . ?
C006 N004 C008 117.68(18) . . ?
C00E N005 C006 116.3(2) . . ?
N004 C006 N005 125.9(2) . . ?
N004 C006 C009 118.81(18) . . ?
N005 C006 C009 115.03(19) . . ?
C009 C007 C00D 123.14(19) . . ?
C00B C007 C009 117.0(2) . . ?
C00B C007 C00D 119.84(19) . . ?
N004 C008 C00H 119.9(2) . . ?
N004 C008 C00K 120.5(2) . . ?
C00K C008 C00H 119.5(2) . . ?
C007 C009 C006 123.4(2) . . ?
C00I C009 C006 116.7(2) . . ?
C00I C009 C007 119.9(2) . . ?
C00G C00A H00A 120.8 . . ?
C00I C00A H00A 120.8 . . ?
C00I C00A C00G 118.4(2) . . ?
C007 C00B H00B 118.6 . . ?
C00G C00B C007 122.9(2) . . ?
C00G C00B H00B 118.6 . . ?
O003 C00C C00D 121.7(2) . . ?
O003 C00C C00L 119.9(2) . . ?
C00D C00C C00L 118.17(19) . . ?
C00C C00D C007 120.38(19) . . ?
C00J C00D C007 121.2(2) . . ?
C00J C00D C00C 118.2(2) . . ?
N005 C00E H00E 118.2 . . ?
N005 C00E C00H 123.5(2) . . ?
C00H C00E H00E 118.2 . . ?
C00L C00F C00N 109.93(19) . . ?
C00L C00F C00P 107.2(2) . . ?
C00P C00F C00N 111.0(2) . . ?
C00R C00F C00L 109.8(2) . . ?
C00R C00F C00N 109.5(2) . . ?
C00R C00F C00P 109.5(2) . . ?
C00A C00G S001 123.0(2) . . ?
C00B C00G S001 117.34(17) . . ?
C00B C00G C00A 119.6(2) . . ?
C00E C00H C008 116.5(2) . . ?
C00E C00H C00M 123.6(2) . . ?
C00M C00H C008 119.8(2) . . ?
C009 C00I H00I 118.9 . . ?
C00A C00I C009 122.2(2) . . ?
C00A C00I H00I 118.9 . . ?
O002 C00J C00D 118.5(2) . . ?
O002 C00J C00P 116.54(18) . . ?
C00D C00J C00P 124.9(2) . . ?
C008 C00K H00K 120.3 . . ?
C00Q C00K C008 119.4(2) . . ?
C00Q C00K H00K 120.3 . . ?
C00C C00L C00F 115.7(2) . . ?
C00C C00L H00C 108.4 . . ?
C00C C00L H00D 108.4 . . ?
C00F C00L H00C 108.4 . . ?
C00F C00L H00D 108.4 . . ?
H00C C00L H00D 107.4 . . ?
C00H C00M H00M 120.0 . . ?
C00O C00M C00H 119.9(2) . . ?
C00O C00M H00M 120.0 . . ?
C00F C00N H00F 109.5 . . ?
C00F C00N H00G 109.5 . . ?
C00F C00N H00H 109.5 . . ?
H00F C00N H00G 109.5 . . ?
H00F C00N H00H 109.5 . . ?
H00G C00N H00H 109.5 . . ?
C00M C00O H00O 120.0 . . ?
C00M C00O C00Q 120.0(2) . . ?
C00Q C00O H00O 120.0 . . ?
C00F C00P H00J 108.5 . . ?
C00F C00P H00L 108.5 . . ?
C00J C00P C00F 115.26(18) . . ?
C00J C00P H00J 108.5 . . ?
C00J C00P H00L 108.5 . . ?
H00J C00P H00L 107.5 . . ?
C00K C00Q C00O 121.3(2) . . ?
C00K C00Q H00Q 119.4 . . ?
C00O C00Q H00Q 119.4 . . ?
C00F C00R H00N 109.5 . . ?
C00F C00R H00P 109.5 . . ?
C00F C00R H00R 109.5 . . ?
H00N C00R H00P 109.5 . . ?
H00N C00R H00R 109.5 . . ?
H00P C00R H00R 109.5 . . ?
S001 C00S H00S 109.5 . . ?
S001 C00S H00T 109.5 . . ?
S001 C00S H00U 109.5 . . ?
H00S C00S H00T 109.5 . . ?
H00S C00S H00U 109.5 . . ?
H00T C00S H00U 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
O002 C00J C00P C00F 163.38(18) . . . . ?
O003 C00C C00D C007 -4.9(3) . . . . ?
O003 C00C C00D C00J -179.97(19) . . . . ?
O003 C00C C00L C00F -151.0(2) . . . . ?
N004 C006 C009 C007 54.0(3) . . . . ?
N004 C006 C009 C00I -123.3(2) . . . . ?
N004 C008 C00H C00E -2.8(4) . . . . ?
N004 C008 C00H C00M 179.7(2) . . . . ?
N004 C008 C00K C00Q 178.3(2) . . . . ?
N005 C006 C009 C007 -131.3(2) . . . . ?
N005 C006 C009 C00I 51.4(3) . . . . ?
N005 C00E C00H C008 0.7(4) . . . . ?
N005 C00E C00H C00M 178.1(2) . . . . ?
C006 N004 C008 C00H 2.1(3) . . . . ?
C006 N004 C008 C00K -176.2(2) . . . . ?
C006 N005 C00E C00H 2.1(4) . . . . ?
C006 C009 C00I C00A 175.49(19) . . . . ?
C007 C009 C00I C00A -1.9(3) . . . . ?
C007 C00B C00G S001 -179.11(15) . . . . ?
C007 C00B C00G C00A -0.9(3) . . . . ?
C007 C00D C00J O002 0.2(3) . . . . ?
C007 C00D C00J C00P -177.56(19) . . . . ?
C008 N004 C006 N005 0.9(4) . . . . ?
C008 N004 C006 C009 175.0(2) . . . . ?
C008 C00H C00M C00O 2.2(4) . . . . ?
C008 C00K C00Q C00O 1.7(4) . . . . ?
C009 C007 C00B C00G 0.9(3) . . . . ?
C009 C007 C00D C00C 53.2(3) . . . . ?
C009 C007 C00D C00J -131.9(2) . . . . ?
C00B C007 C009 C006 -176.75(18) . . . . ?
C00B C007 C009 C00I 0.5(3) . . . . ?
C00B C007 C00D C00C -124.4(2) . . . . ?
C00B C007 C00D C00J 50.5(3) . . . . ?
C00C C00D C00J O002 175.21(17) . . . . ?
C00C C00D C00J C00P -2.5(3) . . . . ?
C00D C007 C009 C006 5.6(3) . . . . ?
C00D C007 C009 C00I -177.17(19) . . . . ?
C00D C007 C00B C00G 178.67(19) . . . . ?
C00D C00C C00L C00F 33.8(3) . . . . ?
C00D C00J C00P C00F -18.8(3) . . . . ?
C00E N005 C006 N004 -3.0(4) . . . . ?
C00E N005 C006 C009 -177.3(2) . . . . ?
C00E C00H C00M C00O -175.1(3) . . . . ?
C00G C00A C00I C009 1.9(3) . . . . ?
C00H C008 C00K C00Q 0.0(4) . . . . ?
C00H C00M C00O C00Q -0.5(4) . . . . ?
C00I C00A C00G S001 177.59(17) . . . . ?
C00I C00A C00G C00B -0.5(3) . . . . ?
C00K C008 C00H C00E 175.5(2) . . . . ?
C00K C008 C00H C00M -2.0(4) . . . . ?
C00L C00C C00D C007 170.22(18) . . . . ?
C00L C00C C00D C00J -4.8(3) . . . . ?
C00L C00F C00P C00J 43.4(3) . . . . ?
C00M C00O C00Q C00K -1.5(4) . . . . ?
C00N C00F C00L C00C 69.5(3) . . . . ?
C00N C00F C00P C00J -76.7(3) . . . . ?
C00P C00F C00L C00C -51.3(2) . . . . ?
C00R C00F C00L C00C -170.07(19) . . . . ?
C00R C00F C00P C00J 162.4(2) . . . . ?
C00S S001 C00G C00A 25.8(2) . . . . ?
C00S S001 C00G C00B -156.12(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
