# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 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_aky-45_autored
_database_code_depnum_ccdc_archive 'CCDC 2298668'
loop_
_audit_author_name
_audit_author_address
'Vipin Kumar'
;Banaras Hindu University
India
;
_audit_update_record             
;
2023-10-02 deposited with the CCDC.	2024-04-29 downloaded from the CCDC.
;
_audit_creation_date             2023-09-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H15 N O4'
_chemical_formula_sum            'C24 H15 N O4'
_chemical_formula_weight         381.37
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O S'
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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   20.4669(3)
_cell_length_b                   8.12770(10)
_cell_length_c                   21.7889(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3624.56(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9902
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.6510
_cell_measurement_theta_min      4.0460
_shelx_estimated_absorpt_T_max   0.962
_shelx_estimated_absorpt_T_min   0.859
_exptl_absorpt_coefficient_mu    0.785
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89765
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            21846
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.047
_diffrn_reflns_theta_min         4.058
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -73.00   0.00   0.50    1.74    --  -40.83 104.00 -67.00  146
  2  ω    -80.00 -55.00   0.50    1.74    --  -40.83 136.00   3.00   50
  3  ω    -27.00  23.00   0.50    1.74    --  -40.83  20.00 142.00  100
  4  ω   -113.00 -30.00   0.50    1.74    --  -40.83 -20.00 -23.00  166
  5  ω      1.00  26.00   0.50    1.74    --   40.83 -20.00 -23.00   50
  6  ω     41.00  67.00   0.50    1.74    --   40.83-104.00-168.00   52
  7  ω     57.00 102.00   0.50    1.74    --   40.83  20.00 142.00   90
  8  ω     46.00  95.00   0.50    1.74    --   40.83-133.00 117.00   98
  9  ω    -65.00 -30.00   0.50    1.74    --  -82.50 104.00 -67.00   70
 10  ω   -122.00 -96.00   0.50    1.74    --  -82.50 -20.00 -23.00   52
 11  ω   -148.00 -70.00   0.50    1.74    --  -82.50-136.00 -60.00  156
 12  ω   -130.00-104.00   0.50    1.74    --  -82.50-104.00-168.00   52
 13  ω     88.00 116.00   0.50    1.74    --  104.00-136.00 -60.00   56
 14  ω    106.00 131.00   0.50    1.74    --  104.00  20.00 142.00   50
 15  ω    105.00 130.00   0.50    1.74    --  104.00 133.00-174.00   50
 16  ω     46.00  71.00   0.50    1.74    --  104.00-104.00-168.00   50
 17  ω     78.00 103.00   0.50    1.74    --  104.00-133.00 117.00   50
 18  ω    120.00 145.00   0.50    1.74    --  104.00 136.00   3.00   50
 19  ω    116.00 142.00   0.50    1.74    --  104.00 104.00 -67.00   52
 20  ω   -107.00 -14.00   0.50    1.74    --  -40.83 -77.00 -60.00  186
 21  ω     -6.00  19.00   0.50    1.74    --  -40.83  32.00 -60.00   50
 22  ω     -5.00  20.00   0.50    1.74    --   40.83 -11.00 120.00   50
 23  ω    -46.00 -15.00   0.50    1.74    --  -82.50  42.00 -90.00   62
 24  ω    -57.00 -21.00   0.50    1.74    --  -82.50  50.00-180.00   72
 25  ω     38.00  68.00   0.50    1.74    --  104.00 -59.00   0.00   60
 26  ω     36.00  65.00   0.50    1.74    --  104.00 -59.00 -60.00   58
 27  ω     36.00  64.00   0.50    1.74    --  104.00 -59.00-120.00   56
 28  ω     53.00  79.00   0.50    1.74    --  104.00-111.00 150.00   52
 29  ω     36.00  83.00   0.50    1.74    --  104.00 -68.00-180.00   94
 30  ω     52.00 103.00   0.50    1.74    --  104.00-111.00 -30.00  102
 31  ω     46.00  71.00   0.50    1.74    --  104.00 -93.00 120.00   50
 32  ω     36.00  61.00   0.50    1.74    --  104.00 -68.00 -90.00   50
 33  ω     90.00 115.00   0.50    1.74    --  104.00  33.00-180.00   50
 34  ω     36.00  67.00   0.50    1.74    --  104.00 -59.00  90.00   62
 35  ω     88.00 117.00   0.50    1.74    --  104.00-133.00 -90.00   58
 36  ω     53.00  78.00   0.50    1.74    --  104.00-133.00 -90.00   50
 37  ω    105.00 161.00   0.50    1.74    --  104.00  93.00 -90.00  112
 38  ω     38.00  66.00   0.50    1.74    --  104.00-133.00  90.00   56
 39  ω     79.00 105.00   0.50    1.74    --  104.00-133.00  90.00   52
 40  ω     60.00 108.00   0.50    1.74    --  104.00-111.00 120.00   96
 41  ω     37.00  77.00   0.50    1.74    --  104.00 -68.00 150.00   80
 42  ω     53.00  79.00   0.50    1.74    --  104.00 -68.00-150.00   52
 43  ω     48.00  73.00   0.50    1.74    --  104.00 -93.00-120.00   50
 44  ω    125.00 172.00   0.50    1.74    --  104.00  33.00-180.00   94
 45  ω     80.00 105.00   0.50    1.74    --  104.00 -93.00 120.00   50
 46  ω     79.00 141.00   0.50    1.74    --  104.00  17.00  30.00  124
 47  ω     89.00 138.00   0.50    1.74    --  104.00 133.00-180.00   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0344018000
_diffrn_orient_matrix_UB_12      -0.0255982000
_diffrn_orient_matrix_UB_13      -0.0621407000
_diffrn_orient_matrix_UB_21      -0.0638851000
_diffrn_orient_matrix_UB_22      -0.0436300000
_diffrn_orient_matrix_UB_23      0.0337126000
_diffrn_orient_matrix_UB_31      -0.0200693000
_diffrn_orient_matrix_UB_32      0.1826497000
_diffrn_orient_matrix_UB_33      -0.0006740000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2701
_reflns_number_total             3536
_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       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.118
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3536
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0413
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0662P)²+0.2566P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1101
_refine_ls_wR_factor_ref         0.1190
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N1(H1), C20(H20), C24(H24), C3(H3), C13(H13), C7(H7), C15(H15), C2(H2),
 C17(H17), C9(H9), C19(H19), C5(H5), C21(H21), C11(H11), C23(H23)
;
_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
O1 O 0.67367(5) 0.81836(13) 0.58528(5) 0.0574(3) Uani 1 1 d . . . . .
O4 O 0.84633(5) 0.67013(13) 0.51239(5) 0.0639(3) Uani 1 1 d . . . . .
O2 O 0.79399(5) 0.52242(15) 0.44301(6) 0.0713(3) Uani 1 1 d . . . . .
O3 O 0.56187(6) 0.56363(18) 0.46090(6) 0.0831(4) Uani 1 1 d . . . . .
N1 N 0.56621(6) 0.76587(18) 0.55787(6) 0.0649(4) Uani 1 1 d . . . . .
H1 H 0.540478 0.707252 0.535604 0.078 Uiso 1 1 calc R U . . .
C1 C 0.73426(7) 0.77496(18) 0.56300(7) 0.0531(3) Uani 1 1 d . . . . .
C4 C 0.64803(7) 0.53113(17) 0.39200(7) 0.0547(4) Uani 1 1 d . . . . .
C6 C 0.72914(7) 0.68197(16) 0.51167(7) 0.0514(3) Uani 1 1 d . . . . .
C8 C 0.79273(7) 0.82289(18) 0.59287(7) 0.0549(4) Uani 1 1 d . . . . .
C10 C 0.53489(7) 0.86968(19) 0.60080(7) 0.0566(4) Uani 1 1 d . . . . .
C12 C 0.66010(7) 0.66091(18) 0.49934(7) 0.0541(3) Uani 1 1 d . . . . .
C14 C 0.78869(7) 0.61689(18) 0.48490(7) 0.0560(4) Uani 1 1 d . . . . .
C16 C 0.62973(7) 0.74543(19) 0.54681(7) 0.0564(4) Uani 1 1 d . . . . .
C18 C 0.84942(7) 0.76695(19) 0.56431(7) 0.0589(4) Uani 1 1 d . . . . .
C20 C 0.47617(7) 0.94072(18) 0.58312(8) 0.0590(4) Uani 1 1 d . . . . .
H20 H 0.459770 0.921282 0.543977 0.071 Uiso 1 1 calc R U . . .
C22 C 0.62127(7) 0.58310(19) 0.45218(7) 0.0599(4) Uani 1 1 d . . . . .
C24 C 0.68955(8) 0.62878(19) 0.35764(7) 0.0616(4) Uani 1 1 d . . . . .
H24 H 0.706176 0.725840 0.373979 0.074 Uiso 1 1 calc R U . . .
C3 C 0.62554(9) 0.3854(2) 0.36710(8) 0.0696(4) Uani 1 1 d . . . . .
H3 H 0.597623 0.319153 0.389977 0.083 Uiso 1 1 calc R U . . .
C13 C 0.79813(8) 0.9198(2) 0.64571(8) 0.0662(4) Uani 1 1 d . . . . .
H13 H 0.760762 0.957645 0.665470 0.079 Uiso 1 1 calc R U . . .
C7 C 0.44205(8) 1.0396(2) 0.62305(9) 0.0715(5) Uani 1 1 d . . . . .
H7 H 0.402592 1.086143 0.610927 0.086 Uiso 1 1 calc R U . . .
C15 C 0.91041(8) 0.8073(2) 0.58655(9) 0.0729(5) Uani 1 1 d . . . . .
H15 H 0.947933 0.770419 0.566798 0.087 Uiso 1 1 calc R U . . .
C2 C 0.55873(8) 0.8988(3) 0.65897(8) 0.0761(5) Uani 1 1 d . . . . .
H2 H 0.597876 0.851441 0.671491 0.091 Uiso 1 1 calc R U . . .
C17 C 0.70612(9) 0.5808(2) 0.29881(8) 0.0730(5) Uani 1 1 d . . . . .
H17 H 0.732803 0.648123 0.275072 0.088 Uiso 1 1 calc R U . . .
C9 C 0.91485(9) 0.9030(2) 0.63845(10) 0.0798(5) Uani 1 1 d . . . . .
H9 H 0.955779 0.930870 0.653817 0.096 Uiso 1 1 calc R U . . .
C19 C 0.64364(10) 0.3366(2) 0.30921(9) 0.0781(5) Uani 1 1 d . . . . .
H19 H 0.628739 0.237158 0.293402 0.094 Uiso 1 1 calc R U . . .
C5 C 0.85895(9) 0.9589(2) 0.66830(9) 0.0764(5) Uani 1 1 d . . . . .
H5 H 0.862722 1.022662 0.703561 0.092 Uiso 1 1 calc R U . . .
C21 C 0.46598(9) 1.0698(2) 0.68047(10) 0.0814(5) Uani 1 1 d . . . . .
H21 H 0.443184 1.137812 0.707286 0.098 Uiso 1 1 calc R U . . .
C11 C 0.68364(10) 0.4349(2) 0.27498(9) 0.0765(5) Uani 1 1 d . . . . .
H11 H 0.695658 0.403057 0.235570 0.092 Uiso 1 1 calc R U . . .
C23 C 0.52408(9) 0.9989(3) 0.69850(9) 0.0869(6) Uani 1 1 d . . . . .
H23 H 0.540121 1.018643 0.737744 0.104 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
O1 C1 1.3776(16) . ?
O1 C16 1.3649(19) . ?
O4 C14 1.3921(19) . ?
O4 C18 1.379(2) . ?
O2 C14 1.1976(19) . ?
O3 C22 1.2407(19) . ?
N1 H1 0.8600 . ?
N1 C10 1.413(2) . ?
N1 C16 1.3327(18) . ?
C1 C6 1.354(2) . ?
C1 C8 1.417(2) . ?
C4 C22 1.483(2) . ?
C4 C24 1.383(2) . ?
C4 C3 1.382(2) . ?
C6 C12 1.449(2) . ?
C6 C14 1.4511(19) . ?
C8 C18 1.393(2) . ?
C8 C13 1.399(2) . ?
C10 C20 1.388(2) . ?
C10 C2 1.379(2) . ?
C12 C16 1.388(2) . ?
C12 C22 1.445(2) . ?
C18 C15 1.379(2) . ?
C20 H20 0.9300 . ?
C20 C7 1.375(2) . ?
C24 H24 0.9300 . ?
C24 C17 1.382(2) . ?
C3 H3 0.9300 . ?
C3 C19 1.373(2) . ?
C13 H13 0.9300 . ?
C13 C5 1.376(2) . ?
C7 H7 0.9300 . ?
C7 C21 1.366(3) . ?
C15 H15 0.9300 . ?
C15 C9 1.376(3) . ?
C2 H2 0.9300 . ?
C2 C23 1.380(3) . ?
C17 H17 0.9300 . ?
C17 C11 1.374(2) . ?
C9 H9 0.9300 . ?
C9 C5 1.392(3) . ?
C19 H19 0.9300 . ?
C19 C11 1.365(3) . ?
C5 H5 0.9300 . ?
C21 H21 0.9300 . ?
C21 C23 1.379(3) . ?
C11 H11 0.9300 . ?
C23 H23 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
C16 O1 C1 105.39(11) . . ?
C18 O4 C14 124.69(12) . . ?
C10 N1 H1 115.2 . . ?
C16 N1 H1 115.2 . . ?
C16 N1 C10 129.53(14) . . ?
O1 C1 C8 121.86(14) . . ?
C6 C1 O1 111.37(13) . . ?
C6 C1 C8 126.75(13) . . ?
C24 C4 C22 122.84(14) . . ?
C3 C4 C22 117.94(14) . . ?
C3 C4 C24 118.96(15) . . ?
C1 C6 C12 107.14(12) . . ?
C1 C6 C14 118.07(14) . . ?
C12 C6 C14 134.57(14) . . ?
C18 C8 C1 114.11(15) . . ?
C18 C8 C13 119.04(15) . . ?
C13 C8 C1 126.84(14) . . ?
C20 C10 N1 117.21(14) . . ?
C2 C10 N1 123.41(14) . . ?
C2 C10 C20 119.35(15) . . ?
C16 C12 C6 103.89(13) . . ?
C16 C12 C22 120.02(14) . . ?
C22 C12 C6 136.06(13) . . ?
O4 C14 C6 115.18(14) . . ?
O2 C14 O4 116.77(13) . . ?
O2 C14 C6 128.04(15) . . ?
O1 C16 C12 112.18(13) . . ?
N1 C16 O1 118.53(13) . . ?
N1 C16 C12 129.28(15) . . ?
O4 C18 C8 120.95(14) . . ?
C15 C18 O4 117.75(15) . . ?
C15 C18 C8 121.30(17) . . ?
C10 C20 H20 119.8 . . ?
C7 C20 C10 120.48(16) . . ?
C7 C20 H20 119.8 . . ?
O3 C22 C4 117.46(14) . . ?
O3 C22 C12 119.06(14) . . ?
C12 C22 C4 123.42(13) . . ?
C4 C24 H24 120.3 . . ?
C17 C24 C4 119.41(15) . . ?
C17 C24 H24 120.3 . . ?
C4 C3 H3 119.4 . . ?
C19 C3 C4 121.22(16) . . ?
C19 C3 H3 119.4 . . ?
C8 C13 H13 120.1 . . ?
C5 C13 C8 119.73(16) . . ?
C5 C13 H13 120.1 . . ?
C20 C7 H7 119.9 . . ?
C21 C7 C20 120.16(16) . . ?
C21 C7 H7 119.9 . . ?
C18 C15 H15 120.5 . . ?
C9 C15 C18 118.90(17) . . ?
C9 C15 H15 120.5 . . ?
C10 C2 H2 120.2 . . ?
C10 C2 C23 119.54(17) . . ?
C23 C2 H2 120.2 . . ?
C24 C17 H17 119.6 . . ?
C11 C17 C24 120.77(16) . . ?
C11 C17 H17 119.6 . . ?
C15 C9 H9 119.5 . . ?
C15 C9 C5 120.94(17) . . ?
C5 C9 H9 119.5 . . ?
C3 C19 H19 120.2 . . ?
C11 C19 C3 119.63(16) . . ?
C11 C19 H19 120.2 . . ?
C13 C5 C9 120.08(18) . . ?
C13 C5 H5 120.0 . . ?
C9 C5 H5 120.0 . . ?
C7 C21 H21 120.2 . . ?
C7 C21 C23 119.69(17) . . ?
C23 C21 H21 120.2 . . ?
C17 C11 H11 120.0 . . ?
C19 C11 C17 119.96(17) . . ?
C19 C11 H11 120.0 . . ?
C2 C23 H23 119.6 . . ?
C21 C23 C2 120.76(18) . . ?
C21 C23 H23 119.6 . . ?

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 C1 C6 C12 -0.55(15) . . . . ?
O1 C1 C6 C14 -175.91(11) . . . . ?
O1 C1 C8 C18 179.43(12) . . . . ?
O1 C1 C8 C13 -1.7(2) . . . . ?
O4 C18 C15 C9 -179.67(15) . . . . ?
N1 C10 C20 C7 178.28(14) . . . . ?
N1 C10 C2 C23 -178.39(17) . . . . ?
C1 O1 C16 N1 179.49(13) . . . . ?
C1 O1 C16 C12 -1.94(15) . . . . ?
C1 C6 C12 C16 -0.61(15) . . . . ?
C1 C6 C12 C22 177.30(16) . . . . ?
C1 C6 C14 O4 -5.49(19) . . . . ?
C1 C6 C14 O2 173.48(15) . . . . ?
C1 C8 C18 O4 -1.53(19) . . . . ?
C1 C8 C18 C15 177.95(14) . . . . ?
C1 C8 C13 C5 -178.44(15) . . . . ?
C4 C24 C17 C11 -2.2(3) . . . . ?
C4 C3 C19 C11 -1.2(3) . . . . ?
C6 C1 C8 C18 0.7(2) . . . . ?
C6 C1 C8 C13 179.59(14) . . . . ?
C6 C12 C16 O1 1.60(16) . . . . ?
C6 C12 C16 N1 179.97(15) . . . . ?
C6 C12 C22 O3 167.80(16) . . . . ?
C6 C12 C22 C4 -15.1(3) . . . . ?
C8 C1 C6 C12 178.25(13) . . . . ?
C8 C1 C6 C14 2.9(2) . . . . ?
C8 C18 C15 C9 0.8(2) . . . . ?
C8 C13 C5 C9 0.4(3) . . . . ?
C10 N1 C16 O1 8.1(2) . . . . ?
C10 N1 C16 C12 -170.22(15) . . . . ?
C10 C20 C7 C21 0.4(2) . . . . ?
C10 C2 C23 C21 0.0(3) . . . . ?
C12 C6 C14 O4 -179.26(13) . . . . ?
C12 C6 C14 O2 -0.3(3) . . . . ?
C14 O4 C18 C8 -1.5(2) . . . . ?
C14 O4 C18 C15 178.99(14) . . . . ?
C14 C6 C12 C16 173.63(15) . . . . ?
C14 C6 C12 C22 -8.5(3) . . . . ?
C16 O1 C1 C6 1.51(15) . . . . ?
C16 O1 C1 C8 -177.37(12) . . . . ?
C16 N1 C10 C20 144.06(17) . . . . ?
C16 N1 C10 C2 -37.9(3) . . . . ?
C16 C12 C22 O3 -14.5(2) . . . . ?
C16 C12 C22 C4 162.60(14) . . . . ?
C18 O4 C14 O2 -174.05(13) . . . . ?
C18 O4 C14 C6 5.04(19) . . . . ?
C18 C8 C13 C5 0.4(2) . . . . ?
C18 C15 C9 C5 0.0(3) . . . . ?
C20 C10 C2 C23 -0.4(3) . . . . ?
C20 C7 C21 C23 -0.8(3) . . . . ?
C22 C4 C24 C17 -172.17(15) . . . . ?
C22 C4 C3 C19 174.18(16) . . . . ?
C22 C12 C16 O1 -176.73(12) . . . . ?
C22 C12 C16 N1 1.6(2) . . . . ?
C24 C4 C22 O3 132.98(17) . . . . ?
C24 C4 C22 C12 -44.2(2) . . . . ?
C24 C4 C3 C19 0.0(3) . . . . ?
C24 C17 C11 C19 1.0(3) . . . . ?
C3 C4 C22 O3 -41.0(2) . . . . ?
C3 C4 C22 C12 141.82(15) . . . . ?
C3 C4 C24 C17 1.7(2) . . . . ?
C3 C19 C11 C17 0.7(3) . . . . ?
C13 C8 C18 O4 179.52(13) . . . . ?
C13 C8 C18 C15 -1.0(2) . . . . ?
C7 C21 C23 C2 0.6(3) . . . . ?
C15 C9 C5 C13 -0.6(3) . . . . ?
C2 C10 C20 C7 0.2(2) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.221
_oxdiff_exptl_absorpt_empirical_full_min 0.794
####################################################################### 
# 
# 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_aky-d7_autored
_database_code_depnum_ccdc_archive 'CCDC 2298674'
loop_
_audit_author_name
_audit_author_address
'Vipin Kumar'
;Banaras Hindu University
India
;
_audit_update_record             
;
2023-10-02 deposited with the CCDC.	2024-04-29 downloaded from the CCDC.
;
_audit_creation_date             2023-09-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H19 N O4'
_chemical_formula_sum            'C26 H19 N O4'
_chemical_formula_weight         409.42
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O S'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.5055(5)
_cell_length_b                   22.2353(8)
_cell_length_c                   8.1847(4)
_cell_angle_alpha                90
_cell_angle_beta                 107.478(5)
_cell_angle_gamma                90
_cell_volume                     1997.21(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11017
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.0560
_cell_measurement_theta_min      3.9460
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.706
_exptl_absorpt_coefficient_mu    0.749
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77621
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1635
_diffrn_reflns_av_unetI/netI     0.0579
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            38046
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.272
_diffrn_reflns_theta_min         3.976
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     18.00  78.00   0.50    0.84    --   40.83-104.00 166.00  120
  2  ω    -82.00 -12.00   0.50    3.37    --  -82.50 104.00 -91.00  140
  3  ω   -153.00 -83.00   0.50    3.37    --  -82.50-104.00 166.00  140
  4  ω    105.00 174.00   0.50    3.37    --  104.00 104.00 -91.00  138
  5  ω     34.00 107.00   0.50    3.37    --  104.00-104.00 166.00  146
  6  ω   -108.00 -17.00   0.50    0.84    --  -40.83 -65.00  30.00  182
  7  ω    -24.00  35.00   0.50    0.84    --  -40.83  11.00-180.00  118
  8  ω    -78.00   4.00   0.50    0.84    --  -40.83 104.00 -91.00  164
  9  ω    -97.00 -19.00   0.50    0.84    --  -40.83 138.00   0.00  156
 10  ω    -28.00  31.00   0.50    0.84    --  -40.83  21.00-120.00  118
 11  ω    -24.00  35.00   0.50    0.84    --  -40.83  11.00  90.00  118
 12  ω    -28.00  31.00   0.50    0.84    --  -40.83  21.00 -60.00  118
 13  ω    -24.00  35.00   0.50    0.84    --  -40.83  11.00-150.00  118
 14  ω   -109.00 -28.00   0.50    0.84    --  -40.83 -32.00-120.00  162
 15  ω      8.00  35.00   0.50    0.84    --   40.83  94.00   7.68   54
 16  ω     10.00  43.00   0.50    0.84    --   40.83  89.00  53.75   66
 17  ω     12.00  43.00   0.50    0.84    --   40.83  83.00 110.08   62
 18  ω     11.00  43.00   0.50    0.84    --   40.83  86.00 -10.24   64
 19  ω     14.00  43.00   0.50    0.84    --   40.83  79.00 148.67   58
 20  ω    -31.00  28.00   0.50    0.84    --   40.83 -21.00 -90.00  118
 21  ω     11.00  43.00   0.50    0.84    --   40.83  87.00   2.43   64
 22  ω    -35.00  24.00   0.50    0.84    --   40.83 -11.00 -90.00  118
 23  ω     41.00 100.00   0.50    0.84    --   40.83-138.00 -90.00  118
 24  ω    -35.00  24.00   0.50    0.84    --   40.83 -11.00  60.00  118
 25  ω     10.00  43.00   0.50    0.84    --   40.83  89.00-155.16   66
 26  ω    -25.00  48.00   0.50    0.84    --   40.83 -43.00-180.00  146
 27  ω      9.00  42.00   0.50    0.84    --   40.83  92.00 166.37   66
 28  ω     10.00  43.00   0.50    0.84    --   40.83  88.00  30.37   66
 29  ω     22.00 109.00   0.50    0.84    --   40.83  51.00-111.84  174
 30  ω    -47.00 -15.00   0.50    3.37    --  -82.50  42.00-150.00   64
 31  ω    -47.00 -15.00   0.50    3.37    --  -82.50  42.00  60.00   64
 32  ω   -152.00 -57.00   0.50    3.37    --  -82.50 -72.00 102.23  190
 33  ω    -47.00 -15.00   0.50    3.37    --  -82.50  42.00 120.00   64
 34  ω    -47.00 -15.00   0.50    3.37    --  -82.50  42.00-180.00   64
 35  ω   -150.00 -66.00   0.50    3.37    --  -82.50 -42.00  30.00  168
 36  ω    -47.00 -15.00   0.50    3.37    --  -82.50  42.00  30.00   64
 37  ω     90.00 172.00   0.50    3.37    --  104.00  33.00 150.00  164
 38  ω     36.00  83.00   0.50    3.37    --  104.00 -68.00  60.00   94
 39  ω     36.00  68.00   0.50    3.37    --  104.00 -59.00 -90.00   64
 40  ω     36.00  68.00   0.50    3.37    --  104.00 -59.00 120.00   64
 41  ω     38.00 118.00   0.50    3.37    --  104.00-133.00  90.00  160
 42  ω     38.00 108.00   0.50    3.37    --  104.00-111.00 -30.00  140
 43  ω     38.00 118.00   0.50    3.37    --  104.00-133.00 150.00  160
 44  ω     62.00 146.00   0.50    3.37    --  104.00 178.00 120.00  168
 45  ω     87.00 171.00   0.50    3.37    --  104.00  42.00  90.00  168
 46  ω     81.00 172.00   0.50    3.37    --  104.00  64.00 -63.41  182
 47  ω     80.00 172.00   0.50    3.37    --  104.00  68.00-150.00  184
 48  ω     36.00  83.00   0.50    3.37    --  104.00 -68.00  30.00   94
 49  ω     38.00 108.00   0.50    3.37    --  104.00-111.00-150.00  140
 50  ω     36.00  68.00   0.50    3.37    --  104.00 -59.00  90.00   64
 51  ω     38.00 108.00   0.50    3.37    --  104.00-111.00 -60.00  140
 52  ω     35.00 105.00   0.50    3.37    --  104.00 -77.00-120.00  140
 53  ω    102.00 170.00   0.50    3.37    --  104.00 111.00 -60.00  136
 54  ω     82.00 172.00   0.50    3.37    --  104.00  59.00-120.00  180
 55  ω    104.00 177.00   0.50    3.37    --  104.00  93.00 -30.00  146
 56  ω     82.00 172.00   0.50    3.37    --  104.00  59.00 -90.00  180
 57  ω     34.00 135.00   0.50    3.37    --  104.00 -87.00  30.00  202
 58  ω     36.00  83.00   0.50    3.37    --  104.00 -68.00  90.00   94
 59  ω     82.00 172.00   0.50    3.37    --  104.00  59.00  30.00  180
 60  ω    104.00 177.00   0.50    3.37    --  104.00  93.00-180.00  146
 61  ω     32.00 106.00   0.50    3.37    --  104.00 -93.00  30.00  148
 62  ω    102.00 170.00   0.50    3.37    --  104.00 111.00-150.00  136
 63  ω     39.00 109.00   0.50    3.37    --  104.00-112.00   1.67  140
 64  ω     36.00  68.00   0.50    3.37    --  104.00 -59.00  60.00   64
 65  ω     77.00 173.00   0.50    3.37    --  104.00  77.00-180.00  192
 66  ω     90.00 172.00   0.50    3.37    --  104.00  33.00 -90.00  164
 67  ω     38.00 108.00   0.50    3.37    --  104.00-111.00  30.00  140
 68  ω     38.00 108.00   0.50    3.37    --  104.00-111.00 150.00  140
 69  ω     82.00 172.00   0.50    3.37    --  104.00  59.00   0.00  180
 70  ω     85.00 171.00   0.50    3.37    --  104.00  50.00 -30.00  172
 71  ω     34.00 135.00   0.50    3.37    --  104.00 -87.00  60.00  202
 72  ω     82.00 172.00   0.50    3.37    --  104.00  59.00 120.00  180
 73  ω     36.00  83.00   0.50    3.37    --  104.00 -68.00 150.00   94
 74  ω     38.00 118.00   0.50    3.37    --  104.00-133.00 -30.00  160
 75  ω     87.00 171.00   0.50    3.37    --  104.00  42.00-180.00  168
 76  ω     38.00 118.00   0.50    3.37    --  104.00-133.00 -60.00  160
 77  ω     38.00 108.00   0.50    3.37    --  104.00-111.00 -90.00  140
 78  ω     34.00 135.00   0.50    3.37    --  104.00 -87.00 120.00  202
 79  ω     48.00  92.00   0.50    3.37    --  104.00 -87.00 -30.00   88
 80  ω    128.00 159.00   0.50    3.37    --  104.00  93.00  60.00   62
 81  ω     40.00  66.00   0.50    3.37    --  104.00 -93.00 -60.00   52
 82  ω     32.00  71.00   0.50    3.37    --  104.00 -93.00   0.00   78
 83  ω    104.00 130.00   0.50    3.37    --  104.00 178.00 -60.00   52
 84  ω     32.00  90.00   0.50    3.37    --  104.00 -93.00-150.00  116
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0612805000
_diffrn_orient_matrix_UB_12      0.0518895000
_diffrn_orient_matrix_UB_13      0.1197316000
_diffrn_orient_matrix_UB_21      -0.0058079000
_diffrn_orient_matrix_UB_22      -0.0371688000
_diffrn_orient_matrix_UB_23      0.1561601000
_diffrn_orient_matrix_UB_31      0.1261870000
_diffrn_orient_matrix_UB_32      -0.0269079000
_diffrn_orient_matrix_UB_33      0.0150220000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1951
_reflns_number_total             3910
_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       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.278
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         3910
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1524
_refine_ls_R_factor_gt           0.0970
_refine_ls_restrained_S_all      1.015
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2593
_refine_ls_wR_factor_ref         0.3435
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C22(H22), C24(H24), C26(H26), C13(H13), C7(H7), C15(H15), C2(H2),
 C17(H17), C9(H9), C19(H19), C21(H21), C11(H11), C23(H23)
2.c Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C)
;
_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
O1 O 0.5038(3) 0.52422(12) 0.3028(4) 0.0757(9) Uani 1 1 d . . . . .
O4 O 0.4384(3) 0.38175(13) -0.0184(4) 0.0846(10) Uani 1 1 d . . . . .
O2 O 0.8613(3) 0.47945(14) 0.5415(5) 0.0935(11) Uani 1 1 d . . . . .
O3 O 0.6321(3) 0.35581(16) 0.0761(5) 0.0984(11) Uani 1 1 d . . . . .
N1 N 0.6786(3) 0.55711(15) 0.5082(5) 0.0814(11) Uani 1 1 d . . . . .
H1 H 0.749020 0.546526 0.574077 0.098 Uiso 1 1 calc R U . . .
C1 C 0.4724(4) 0.47566(17) 0.1937(6) 0.0753(12) Uani 1 1 d . . . . .
C4 C 0.6679(4) 0.46231(18) 0.3543(6) 0.0724(12) Uani 1 1 d . . . . .
C6 C 0.6232(4) 0.51543(18) 0.3932(6) 0.0744(12) Uani 1 1 d . . . . .
C8 C 0.3554(4) 0.46968(19) 0.0746(6) 0.0787(13) Uani 1 1 d . . . . .
C10 C 0.5663(4) 0.43706(18) 0.2180(6) 0.0750(12) Uani 1 1 d . . . . .
C12 C 0.3425(4) 0.41994(19) -0.0317(6) 0.0793(13) Uani 1 1 d . . . . .
C14 C 0.6421(4) 0.6152(2) 0.5402(6) 0.0789(13) Uani 1 1 d . . . . .
C16 C 0.7909(4) 0.4430(2) 0.4452(6) 0.0791(13) Uani 1 1 d . . . . .
C18 C 0.8343(4) 0.3812(2) 0.4309(6) 0.0787(13) Uani 1 1 d . . . . .
C20 C 0.5551(5) 0.3890(2) 0.0951(6) 0.0816(13) Uani 1 1 d . . . . .
C22 C 0.9529(4) 0.3712(2) 0.4301(7) 0.0889(14) Uani 1 1 d . . . . .
H22 H 1.004275 0.403609 0.430884 0.107 Uiso 1 1 calc R U . . .
C24 C 0.5445(5) 0.6457(2) 0.4312(7) 0.0863(14) Uani 1 1 d . . . . .
H24 H 0.496592 0.627420 0.331554 0.104 Uiso 1 1 calc R U . . .
C26 C 0.2570(4) 0.5081(2) 0.0522(7) 0.0887(15) Uani 1 1 d . . . . .
H26 H 0.264252 0.542222 0.120154 0.106 Uiso 1 1 calc R U . . .
C13 C 0.2331(5) 0.4066(2) -0.1522(7) 0.0910(15) Uani 1 1 d . . . . .
H13 H 0.224902 0.372242 -0.219350 0.109 Uiso 1 1 calc R U . . .
C7 C 0.1367(5) 0.4450(3) -0.1714(7) 0.0971(16) Uani 1 1 d . . . . .
H7 H 0.062515 0.436793 -0.252933 0.117 Uiso 1 1 calc R U . . .
C15 C 0.9944(5) 0.3138(2) 0.4283(7) 0.0954(16) Uani 1 1 d . . . . .
H15 H 1.073891 0.307701 0.426018 0.114 Uiso 1 1 calc R U . . .
C2 C 0.7122(5) 0.6432(2) 0.6894(7) 0.0895(14) Uani 1 1 d . . . . .
H2 H 0.778050 0.623145 0.763623 0.107 Uiso 1 1 calc R U . . .
C17 C 0.7611(4) 0.3324(2) 0.4325(7) 0.0907(15) Uani 1 1 d . . . . .
H17 H 0.681073 0.338269 0.432479 0.109 Uiso 1 1 calc R U . . .
C9 C 0.8059(5) 0.2745(2) 0.4341(8) 0.0963(16) Uani 1 1 d . . . . .
H9 H 0.756075 0.241964 0.438200 0.116 Uiso 1 1 calc R U . . .
C19 C 0.5188(5) 0.7035(2) 0.4711(7) 0.0914(15) Uani 1 1 d . . . . .
H19 H 0.453715 0.724053 0.396998 0.110 Uiso 1 1 calc R U . . .
C5 C 0.9221(5) 0.2644(2) 0.4296(8) 0.0972(16) Uani 1 1 d . . . . .
C21 C 0.1487(5) 0.4956(3) -0.0709(8) 0.0981(16) Uani 1 1 d . . . . .
H21 H 0.082942 0.521640 -0.086295 0.118 Uiso 1 1 calc R U . . .
C11 C 0.6834(6) 0.7006(2) 0.7263(8) 0.1045(17) Uani 1 1 d . . . . .
H11 H 0.729932 0.719080 0.826550 0.125 Uiso 1 1 calc R U . . .
C23 C 0.5873(6) 0.7310(2) 0.6179(8) 0.1045(18) Uani 1 1 d . . . . .
H23 H 0.568873 0.769888 0.643779 0.125 Uiso 1 1 calc R U . . .
C3 C 0.9738(6) 0.2018(3) 0.4263(11) 0.133(2) Uani 1 1 d . . . . .
H3A H 1.003004 0.199048 0.327067 0.159 Uiso 1 1 calc R U . . .
H3B H 1.043885 0.197336 0.527102 0.159 Uiso 1 1 calc R U . . .
C25 C 0.8913(7) 0.1510(3) 0.4212(12) 0.147(3) Uani 1 1 d . . . . .
H25A H 0.819739 0.155268 0.324455 0.221 Uiso 1 1 calc R U . . .
H25B H 0.868234 0.150301 0.524586 0.221 Uiso 1 1 calc R U . . .
H25C H 0.931883 0.114058 0.411072 0.221 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
O1 C1 1.378(5) . ?
O1 C6 1.364(5) . ?
O4 C12 1.371(5) . ?
O4 C20 1.394(5) . ?
O2 C16 1.245(5) . ?
O3 C20 1.197(6) . ?
N1 H1 0.8600 . ?
N1 C6 1.338(5) . ?
N1 C14 1.408(6) . ?
C1 C8 1.412(6) . ?
C1 C10 1.347(6) . ?
C4 C6 1.364(6) . ?
C4 C10 1.464(6) . ?
C4 C16 1.453(6) . ?
C8 C12 1.387(6) . ?
C8 C26 1.385(6) . ?
C10 C20 1.447(6) . ?
C12 C13 1.377(6) . ?
C14 C24 1.384(6) . ?
C14 C2 1.391(7) . ?
C16 C18 1.478(6) . ?
C18 C22 1.385(7) . ?
C18 C17 1.376(6) . ?
C22 H22 0.9300 . ?
C22 C15 1.366(7) . ?
C24 H24 0.9300 . ?
C24 C19 1.378(7) . ?
C26 H26 0.9300 . ?
C26 C21 1.375(7) . ?
C13 H13 0.9300 . ?
C13 C7 1.372(7) . ?
C7 H7 0.9300 . ?
C7 C21 1.376(8) . ?
C15 H15 0.9300 . ?
C15 C5 1.379(7) . ?
C2 H2 0.9300 . ?
C2 C11 1.375(7) . ?
C17 H17 0.9300 . ?
C17 C9 1.384(7) . ?
C9 H9 0.9300 . ?
C9 C5 1.367(7) . ?
C19 H19 0.9300 . ?
C19 C23 1.367(8) . ?
C5 C3 1.517(7) . ?
C21 H21 0.9300 . ?
C11 H11 0.9300 . ?
C11 C23 1.371(8) . ?
C23 H23 0.9300 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C25 1.470(9) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 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
C6 O1 C1 105.3(3) . . ?
C12 O4 C20 125.0(4) . . ?
C6 N1 H1 114.3 . . ?
C6 N1 C14 131.3(4) . . ?
C14 N1 H1 114.3 . . ?
O1 C1 C8 122.1(4) . . ?
C10 C1 O1 111.2(4) . . ?
C10 C1 C8 126.7(4) . . ?
C6 C4 C10 103.9(4) . . ?
C6 C4 C16 121.0(4) . . ?
C16 C4 C10 135.1(4) . . ?
N1 C6 O1 118.2(4) . . ?
N1 C6 C4 129.1(4) . . ?
C4 C6 O1 112.7(3) . . ?
C12 C8 C1 114.1(4) . . ?
C26 C8 C1 127.3(4) . . ?
C26 C8 C12 118.6(4) . . ?
C1 C10 C4 106.8(4) . . ?
C1 C10 C20 118.0(4) . . ?
C20 C10 C4 134.2(4) . . ?
O4 C12 C8 120.8(4) . . ?
O4 C12 C13 117.7(4) . . ?
C13 C12 C8 121.5(4) . . ?
C24 C14 N1 124.0(4) . . ?
C24 C14 C2 119.4(4) . . ?
C2 C14 N1 116.5(4) . . ?
O2 C16 C4 118.6(4) . . ?
O2 C16 C18 119.0(4) . . ?
C4 C16 C18 122.3(4) . . ?
C22 C18 C16 120.4(4) . . ?
C17 C18 C16 120.7(4) . . ?
C17 C18 C22 118.7(4) . . ?
O4 C20 C10 114.5(4) . . ?
O3 C20 O4 116.4(4) . . ?
O3 C20 C10 129.1(4) . . ?
C18 C22 H22 120.1 . . ?
C15 C22 C18 119.8(5) . . ?
C15 C22 H22 120.1 . . ?
C14 C24 H24 120.2 . . ?
C19 C24 C14 119.6(5) . . ?
C19 C24 H24 120.2 . . ?
C8 C26 H26 120.1 . . ?
C21 C26 C8 119.9(5) . . ?
C21 C26 H26 120.1 . . ?
C12 C13 H13 120.6 . . ?
C7 C13 C12 118.8(5) . . ?
C7 C13 H13 120.6 . . ?
C13 C7 H7 119.7 . . ?
C13 C7 C21 120.5(5) . . ?
C21 C7 H7 119.7 . . ?
C22 C15 H15 119.0 . . ?
C22 C15 C5 122.1(5) . . ?
C5 C15 H15 119.0 . . ?
C14 C2 H2 120.2 . . ?
C11 C2 C14 119.5(5) . . ?
C11 C2 H2 120.2 . . ?
C18 C17 H17 119.8 . . ?
C18 C17 C9 120.4(5) . . ?
C9 C17 H17 119.8 . . ?
C17 C9 H9 119.5 . . ?
C5 C9 C17 121.1(5) . . ?
C5 C9 H9 119.5 . . ?
C24 C19 H19 119.4 . . ?
C23 C19 C24 121.1(5) . . ?
C23 C19 H19 119.4 . . ?
C15 C5 C3 119.3(5) . . ?
C9 C5 C15 117.8(5) . . ?
C9 C5 C3 122.9(5) . . ?
C26 C21 C7 120.6(5) . . ?
C26 C21 H21 119.7 . . ?
C7 C21 H21 119.7 . . ?
C2 C11 H11 119.5 . . ?
C23 C11 C2 121.1(5) . . ?
C23 C11 H11 119.5 . . ?
C19 C23 C11 119.2(5) . . ?
C19 C23 H23 120.4 . . ?
C11 C23 H23 120.4 . . ?
C5 C3 H3A 108.1 . . ?
C5 C3 H3B 108.1 . . ?
H3A C3 H3B 107.3 . . ?
C25 C3 C5 117.0(6) . . ?
C25 C3 H3A 108.1 . . ?
C25 C3 H3B 108.1 . . ?
C3 C25 H25A 109.5 . . ?
C3 C25 H25B 109.5 . . ?
C3 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 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 C1 C8 C12 176.2(4) . . . . ?
O1 C1 C8 C26 -2.2(8) . . . . ?
O1 C1 C10 C4 0.0(5) . . . . ?
O1 C1 C10 C20 -170.0(4) . . . . ?
O4 C12 C13 C7 -178.2(5) . . . . ?
O2 C16 C18 C22 -38.3(7) . . . . ?
O2 C16 C18 C17 136.3(5) . . . . ?
N1 C14 C24 C19 -177.6(5) . . . . ?
N1 C14 C2 C11 178.3(5) . . . . ?
C1 O1 C6 N1 178.8(4) . . . . ?
C1 O1 C6 C4 -3.3(5) . . . . ?
C1 C8 C12 O4 -0.8(7) . . . . ?
C1 C8 C12 C13 178.3(4) . . . . ?
C1 C8 C26 C21 179.9(5) . . . . ?
C1 C10 C20 O4 -11.0(6) . . . . ?
C1 C10 C20 O3 167.4(5) . . . . ?
C4 C10 C20 O4 -177.6(4) . . . . ?
C4 C10 C20 O3 0.8(10) . . . . ?
C4 C16 C18 C22 143.4(5) . . . . ?
C4 C16 C18 C17 -42.0(7) . . . . ?
C6 O1 C1 C8 -178.1(4) . . . . ?
C6 O1 C1 C10 1.9(5) . . . . ?
C6 N1 C14 C24 -12.7(8) . . . . ?
C6 N1 C14 C2 169.1(5) . . . . ?
C6 C4 C10 C1 -1.9(5) . . . . ?
C6 C4 C10 C20 165.7(5) . . . . ?
C6 C4 C16 O2 -10.5(7) . . . . ?
C6 C4 C16 C18 167.8(5) . . . . ?
C8 C1 C10 C4 -180.0(5) . . . . ?
C8 C1 C10 C20 10.0(8) . . . . ?
C8 C12 C13 C7 2.7(8) . . . . ?
C8 C26 C21 C7 0.5(9) . . . . ?
C10 C1 C8 C12 -3.8(8) . . . . ?
C10 C1 C8 C26 177.8(5) . . . . ?
C10 C4 C6 O1 3.3(5) . . . . ?
C10 C4 C6 N1 -179.1(5) . . . . ?
C10 C4 C16 O2 170.6(5) . . . . ?
C10 C4 C16 C18 -11.1(9) . . . . ?
C12 O4 C20 O3 -171.2(4) . . . . ?
C12 O4 C20 C10 7.4(7) . . . . ?
C12 C8 C26 C21 1.5(8) . . . . ?
C12 C13 C7 C21 -0.6(8) . . . . ?
C14 N1 C6 O1 -10.6(8) . . . . ?
C14 N1 C6 C4 171.9(5) . . . . ?
C14 C24 C19 C23 -0.7(8) . . . . ?
C14 C2 C11 C23 -0.5(9) . . . . ?
C16 C4 C6 O1 -176.0(4) . . . . ?
C16 C4 C6 N1 1.7(8) . . . . ?
C16 C4 C10 C1 177.1(5) . . . . ?
C16 C4 C10 C20 -15.2(10) . . . . ?
C16 C18 C22 C15 175.7(5) . . . . ?
C16 C18 C17 C9 -174.4(5) . . . . ?
C18 C22 C15 C5 -1.0(9) . . . . ?
C18 C17 C9 C5 -1.7(9) . . . . ?
C20 O4 C12 C8 -1.6(7) . . . . ?
C20 O4 C12 C13 179.3(4) . . . . ?
C22 C18 C17 C9 0.3(8) . . . . ?
C22 C15 C5 C9 -0.4(9) . . . . ?
C22 C15 C5 C3 179.6(6) . . . . ?
C24 C14 C2 C11 0.1(8) . . . . ?
C24 C19 C23 C11 0.3(9) . . . . ?
C26 C8 C12 O4 177.8(4) . . . . ?
C26 C8 C12 C13 -3.1(8) . . . . ?
C13 C7 C21 C26 -1.0(9) . . . . ?
C15 C5 C3 C25 -177.7(7) . . . . ?
C2 C14 C24 C19 0.5(8) . . . . ?
C2 C11 C23 C19 0.3(9) . . . . ?
C17 C18 C22 C15 1.0(8) . . . . ?
C17 C9 C5 C15 1.7(9) . . . . ?
C17 C9 C5 C3 -178.3(6) . . . . ?
C9 C5 C3 C25 2.4(11) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.919
_oxdiff_exptl_absorpt_empirical_full_min 0.439
